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 11 physical rank 4 will use CUDA device of pe 7 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 13 physical rank 6 will use CUDA device of pe 7 Pe 9 physical rank 2 will use CUDA device of pe 7 Pe 12 physical rank 5 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 2 physical rank 2 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 5 physical rank 5 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 0.0296769 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 37.918 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 1475593628 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: 1.29437 Info: Reading pdb file HIVprotease_without_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.29808 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 2.39202 s, 144.387 MB of memory in use Info: Startup phase 0 took 0.000346139 s, 144.418 MB of memory in use Info: ADDED 71306 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0912796 s, 155.461 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 0.0104057 s, 161.324 MB of memory in use Info: Startup phase 3 took 0.000218064 s, 161.418 MB of memory in use Info: Startup phase 4 took 0.00151786 s, 163.648 MB of memory in use Info: Startup phase 5 took 0.000208859 s, 163.879 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 0.0810971 s, 175.062 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 0.67896 s, 175.832 MB of memory in use Info: Startup phase 8 took 0.00301716 s, 174.934 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.00230441 s, 175.141 MB of memory in use Info: CREATING 6254 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 247 unique exclusion lists needing 708 bytes Pe 4 hosts 0 local and 5 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 1 hosts 0 local and 6 remote patches for pe 4 Pe 5 hosts 0 local and 8 remote patches for pe 4 Pe 6 hosts 0 local and 6 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 12 hosts 0 local and 8 remote patches for pe 7 Pe 7 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 4 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 11 hosts 0 local and 5 remote patches for pe 7 Info: Startup phase 10 took 0.0268179 s, 179.789 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 0.000438828 s, 179.949 MB of memory in use Info: Startup phase 12 took 9.9555e-05 s, 179.953 MB of memory in use Info: Finished startup at 3.28873 s, 179.953 MB of memory in use TCL: Running for 5000000 steps Pe 7 has 0 local and 42 remote patches and 0 local and 207 remote computes. Pe 4 has 0 local and 45 remote patches and 0 local and 184 remote computes. PRESSURE: 0 -18.5746 -100.791 208.847 -100.792 -244.708 -52.9312 208.847 -52.9305 -38.4547 GPRESSURE: 0 29.0779 -163.326 128.286 -102.305 -158.315 -59.7155 210.88 -26.296 -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 -212059.1095 17923.9235 0.0000 0.0000 34459.6327 -155480.9115 298.8518 -189940.5443 -155388.2547 298.8518 -100.5791 -69.1931 561472.3175 -100.5791 -69.1931 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 3.37028 LDB: ============== END OF LOAD BALANCING =============== 3.37048 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.37193 LDB: ============= START OF LOAD BALANCING ============== 3.6114 LDB: Largest compute 5788 load 0.014493 is 15.5% of average load 0.093538 LDB: Average compute 0.001093 is 1.2% of average load 0.093538 LDB: Partitioning computes with target load 0.009354 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.014493 LDB: ============== END OF LOAD BALANCING =============== 3.61608 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.62052 Info: Initial time: 140 CPUs 0.00308974 s/step 0.0178804 days/ns 194.66 MB memory LDB: ============= START OF LOAD BALANCING ============== 3.67333 LDB: ============== END OF LOAD BALANCING =============== 3.67351 LDB: =============== DONE WITH MIGRATION ================ 3.67503 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 3.88435 LDB: Largest compute 5841 load 0.014368 is 15.0% of average load 0.095636 LDB: Average compute 0.001085 is 1.1% of average load 0.095636 LDB: TIME 3.88781 LOAD: AVG 0.0956365 MAX 0.17219 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 195.719 MB LDB: TIME 3.88913 LOAD: AVG 0.0956365 MAX 0.134547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 TorusLB MEM: 195.734 MB LDB: ============== END OF LOAD BALANCING =============== 3.89248 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3.89708 Info: Initial time: 140 CPUs 0.0026145 s/step 0.0151302 days/ns 194.211 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.15549 LDB: Largest compute 5788 load 0.017343 is 14.3% of average load 0.121279 LDB: Average compute 0.001360 is 1.1% of average load 0.121279 LDB: TIME 4.15901 LOAD: AVG 0.121279 MAX 0.168596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 194.414 MB LDB: TIME 4.15932 LOAD: AVG 0.121279 MAX 0.168596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 194.465 MB LDB: TIME 4.15942 LOAD: AVG 0.121279 MAX 0.168596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 194.465 MB LDB: ============== END OF LOAD BALANCING =============== 4.16134 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.16572 Info: Initial time: 140 CPUs 0.00258191 s/step 0.0149416 days/ns 196.758 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.42421 LDB: Largest compute 5788 load 0.017319 is 14.2% of average load 0.121694 LDB: Average compute 0.001352 is 1.1% of average load 0.121694 LDB: TIME 4.42769 LOAD: AVG 0.121694 MAX 0.168456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 196.887 MB LDB: TIME 4.428 LOAD: AVG 0.121694 MAX 0.168456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 196.887 MB LDB: TIME 4.4281 LOAD: AVG 0.121694 MAX 0.168456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 196.887 MB LDB: ============== END OF LOAD BALANCING =============== 4.43015 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.43444 Info: Benchmark time: 140 CPUs 0.00258424 s/step 0.0149551 days/ns 195.59 MB memory Info: Benchmark time: 140 CPUs 0.00258509 s/step 0.01496 days/ns 195.586 MB memory Info: Benchmark time: 140 CPUs 0.0025709 s/step 0.0148779 days/ns 195.586 MB memory Info: Benchmark time: 140 CPUs 0.00257461 s/step 0.0148994 days/ns 195.586 MB memory Info: Benchmark time: 140 CPUs 0.00257544 s/step 0.0149042 days/ns 195.613 MB memory Info: Benchmark time: 140 CPUs 0.00258335 s/step 0.0149499 days/ns 195.641 MB memory PRESSURE: 1000 -259.383 -53.7004 17.0502 -53.6995 -84.9302 80.4644 17.0514 80.4642 3.95639 GPRESSURE: 1000 -183.846 -65.8886 -52.9729 -44.9495 -28.767 81.4413 112.622 107.755 -29.1589 PRESSAVG: 1000 2.26966 -12.2902 48.4465 -12.2902 17.8161 -9.01866 48.4465 -9.01869 -15.9712 GPRESSAVG: 1000 2.32386 -12.0198 48.5493 -12.3514 17.6438 -9.16058 48.6515 -9.32389 -15.8735 TIMING: 1000 CPU: 2.72397, 0.00267866/step Wall: 2.72397, 0.00267866/step, 3.71962 hours remaining, 195.652344 MB of memory in use. ENERGY: 1000 614.2757 1764.1406 1749.4168 96.9823 -212296.4491 18101.1657 0.0000 0.0000 34625.9387 -155344.5294 300.2941 -189970.4681 -155258.0441 298.6718 -113.4524 -80.5908 562122.2065 1.3715 1.3647 PRESSURE: 2000 30.2756 71.3988 37.4536 71.3978 -41.496 58.619 37.4548 58.6189 -5.61183 GPRESSURE: 2000 96.6546 62.7262 46.0909 38.9067 10.1392 -47.6845 -22.4981 52.5537 -29.484 PRESSAVG: 2000 1.19017 -22.0913 -35.8906 -22.0913 -2.58858 -16.4188 -35.8907 -16.4188 -10.1075 GPRESSAVG: 2000 1.22965 -22.1355 -35.9192 -21.9354 -2.40202 -16.6744 -36.1879 -15.9391 -10.145 TIMING: 2000 CPU: 5.27529, 0.00255132/step Wall: 5.27529, 0.00255132/step, 3.54208 hours remaining, 195.894531 MB of memory in use. ENERGY: 2000 570.8961 1865.1316 1765.5598 114.7270 -212533.8693 18192.4663 0.0000 0.0000 34383.9007 -155641.1878 298.1950 -190025.0885 -155547.4718 298.1120 -5.6107 25.7699 561170.7309 -3.8353 -3.7725 PRESSURE: 3000 -137.228 -2.80371 -14.2425 -2.80302 -41.9947 110.672 -14.2409 110.671 -334.567 GPRESSURE: 3000 -85.771 18.8302 -103.24 -20.7532 -11.4711 73.4302 42.8701 94.9761 -316.908 PRESSAVG: 3000 -13.1769 -11.4706 -0.673214 -11.4706 38.958 2.34562 -0.673226 2.3456 -32.7227 GPRESSAVG: 3000 -13.3724 -11.1752 -0.987271 -11.2445 39.3043 2.97968 -0.636493 1.91146 -32.5341 TIMING: 3000 CPU: 7.8258, 0.00255051/step Wall: 7.8258, 0.00255051/step, 3.54025 hours remaining, 196.121094 MB of memory in use. ENERGY: 3000 582.9593 1750.9316 1794.8753 119.8572 -212126.3981 18168.2487 0.0000 0.0000 34401.7178 -155307.8082 298.3495 -189709.5260 -155210.2929 298.4920 -171.2632 -138.0502 564612.9480 -2.3139 -2.2007 PRESSURE: 4000 -222.929 -112.447 -124.716 -112.447 37.8008 -7.88443 -124.715 -7.88443 -22.4297 GPRESSURE: 4000 -154.524 -50.7821 -136.076 -100.795 11.9639 45.6162 -53.5106 15.0974 31.4474 PRESSAVG: 4000 20.2961 -0.477527 -22.201 -0.477525 -35.8834 -2.94503 -22.2011 -2.9451 13.3966 GPRESSAVG: 4000 20.8544 -0.888075 -21.9842 -0.827406 -36.0656 -3.55871 -21.8692 -2.69705 13.0785 TIMING: 4000 CPU: 10.3727, 0.00254691/step Wall: 10.3727, 0.00254691/step, 3.53455 hours remaining, 196.144531 MB of memory in use. ENERGY: 4000 593.7321 1727.5968 1799.6346 105.1054 -212053.9478 18100.5566 0.0000 0.0000 34409.3944 -155317.9279 298.4161 -189727.3223 -155230.0332 299.3363 -69.1860 -37.0376 561254.1518 -0.7302 -0.7109 LDB: ============= START OF LOAD BALANCING ============== 14.3924 LDB: ============== END OF LOAD BALANCING =============== 14.3926 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.3942 LDB: ============= START OF LOAD BALANCING ============== 14.6503 LDB: Largest compute 5788 load 0.017485 is 14.8% of average load 0.118540 LDB: Average compute 0.001345 is 1.1% of average load 0.118540 LDB: TIME 14.6539 LOAD: AVG 0.11854 MAX 0.164633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 197.223 MB LDB: TIME 14.6542 LOAD: AVG 0.11854 MAX 0.164633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 197.301 MB LDB: TIME 14.6543 LOAD: AVG 0.11854 MAX 0.164633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 197.301 MB LDB: ============== END OF LOAD BALANCING =============== 14.6561 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 14.6605 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 0.013 seconds, 200.395 MB of memory in use PRESSURE: 5000 89.098 -85.3042 31.3022 -85.3033 130.5 48.2843 31.3033 48.2843 156.153 GPRESSURE: 5000 135.803 -127.378 47.2707 -93.9266 141.652 56.788 -3.22221 -29.1985 187.297 PRESSAVG: 5000 -23.0446 39.0787 -28.9465 39.0787 -18.4847 -15.1015 -28.9465 -15.1015 24.0797 GPRESSAVG: 5000 -23.4214 39.4346 -29.1816 39.4468 -18.1343 -14.399 -28.79 -15.3678 24.1669 TIMING: 5000 CPU: 12.9548, 0.00258212/step Wall: 12.9548, 0.00258212/step, 3.58269 hours remaining, 200.750000 MB of memory in use. ENERGY: 5000 580.5475 1706.5736 1769.6820 94.6596 -212290.8063 18449.2064 0.0000 0.0000 34380.5001 -155309.6372 298.1655 -189690.1373 -155220.7972 299.4267 125.2503 154.9174 562154.1192 -5.8165 -5.7963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.004 seconds, 200.754 MB of memory in use PRESSURE: 6000 -156.016 142.018 -24.9402 142.017 165.014 166.203 -24.9415 166.203 284.569 GPRESSURE: 6000 -101.021 110.089 -84.5036 153.915 222.18 117.639 -53.8788 141.307 276.831 PRESSAVG: 6000 -17.3001 13.1022 -25.6083 13.1022 -13.0843 -24.8909 -25.6083 -24.891 12.6983 GPRESSAVG: 6000 -17.3169 12.8207 -25.4586 12.9437 -13.3554 -25.2027 -25.9631 -24.8936 13.0364 TIMING: 6000 CPU: 15.514, 0.00255918/step Wall: 15.514, 0.00255918/step, 3.55015 hours remaining, 201.089844 MB of memory in use. ENERGY: 6000 582.9070 1765.4116 1775.9086 106.3574 -212541.1763 18287.2418 0.0000 0.0000 34537.0633 -155486.2866 299.5233 -190023.3499 -155399.3577 298.8716 97.8555 132.6634 559693.8450 -5.8954 -5.8786 PRESSURE: 7000 -316.902 -128.843 124.297 -128.842 -153.934 104.952 124.296 104.951 -207.72 GPRESSURE: 7000 -266.511 -155.993 145.867 -65.0939 -103.655 70.2717 124.736 63.5464 -210.57 PRESSAVG: 7000 -20.3027 6.87497 11.9446 6.87498 20.5834 15.6258 11.9446 15.6258 14.3269 GPRESSAVG: 7000 -20.1995 7.14409 12.3724 6.60034 20.6684 15.6489 11.4418 15.6171 13.9138 TIMING: 7000 CPU: 18.0721, 0.00255813/step Wall: 18.0721, 0.00255813/step, 3.54798 hours remaining, 201.089844 MB of memory in use. ENERGY: 7000 620.5651 1741.3388 1769.2778 87.7891 -212152.2537 17848.9638 0.0000 0.0000 34730.6802 -155353.6389 301.2025 -190084.3192 -155261.9754 299.0155 -226.1857 -193.5786 562838.3591 4.8692 4.7942 PRESSURE: 8000 -98.5609 67.1546 -17.9043 67.1541 -206.5 49.7217 -17.9043 49.7222 -32.474 GPRESSURE: 8000 -68.8082 66.0385 -13.8667 65.136 -211.99 159.037 -31.0515 26.1605 34.3738 PRESSAVG: 8000 8.01319 9.73653 -15.4147 9.73656 -26.794 -6.27414 -15.4147 -6.27413 23.8314 GPRESSAVG: 8000 7.64823 9.8105 -15.7651 10.0693 -26.8064 -6.15214 -15.1614 -6.10566 24.1432 TIMING: 8000 CPU: 20.6192, 0.00254703/step Wall: 20.6192, 0.00254703/step, 3.53188 hours remaining, 201.089844 MB of memory in use. ENERGY: 8000 587.6901 1741.5831 1753.0658 99.2094 -212331.5653 18226.7167 0.0000 0.0000 34409.6751 -155513.6250 298.4185 -189923.3001 -155428.4900 298.9397 -112.5118 -82.1414 562503.8862 1.6835 1.6617 LDB: ============= START OF LOAD BALANCING ============== 24.6399 LDB: ============== END OF LOAD BALANCING =============== 24.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24.6416 LDB: ============= START OF LOAD BALANCING ============== 24.8975 LDB: Largest compute 5788 load 0.018046 is 15.2% of average load 0.118666 LDB: Average compute 0.001341 is 1.1% of average load 0.118666 LDB: TIME 24.9011 LOAD: AVG 0.118666 MAX 0.164688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.711 MB LDB: TIME 24.9015 LOAD: AVG 0.118666 MAX 0.164688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.918 MB LDB: TIME 24.9016 LOAD: AVG 0.118666 MAX 0.164688 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.918 MB LDB: ============== END OF LOAD BALANCING =============== 24.9035 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 24.9078 PRESSURE: 9000 -43.0553 -42.8368 135.696 -42.8377 211.045 -21.3673 135.694 -21.368 30.5698 GPRESSURE: 9000 -63.7272 -127.099 179.517 -4.11271 236.689 27.6252 146.499 -78.8553 110.554 PRESSAVG: 9000 6.7479 8.20561 -8.19335 8.20559 22.3217 13.7905 -8.19338 13.7905 0.940975 GPRESSAVG: 9000 6.76615 8.07475 -8.13198 8.59038 22.4151 13.404 -8.17094 13.6004 0.545379 TIMING: 9000 CPU: 23.1845, 0.00256537/step Wall: 23.1845, 0.00256537/step, 3.5566 hours remaining, 201.535156 MB of memory in use. ENERGY: 9000 591.3992 1837.9455 1756.2646 100.1399 -212784.5957 18297.1766 0.0000 0.0000 34345.9811 -155855.6888 297.8662 -190201.6700 -155758.2530 298.2118 66.1866 94.5054 558874.5080 10.0035 9.9089 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 0.109 seconds, 201.605 MB of memory in use PRESSURE: 10000 -159.972 -96.2848 -62.5695 -96.2838 -22.1874 -18.4087 -62.57 -18.4076 -403.817 GPRESSURE: 10000 -123.954 -158.291 -107.304 -101.925 -0.02058 -42.2931 -91.3227 -27.6481 -355.946 PRESSAVG: 10000 -13.51 -7.31669 -27.2183 -7.3167 10.5916 -19.9548 -27.2183 -19.9548 20.1569 GPRESSAVG: 10000 -13.6271 -6.96544 -26.9668 -7.80041 10.8454 -19.8223 -27.1521 -19.9474 20.0879 TIMING: 10000 CPU: 25.8496, 0.00266502/step Wall: 25.8496, 0.00266502/step, 3.69401 hours remaining, 201.730469 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: 10000 615.8698 1820.3237 1774.4562 100.0654 -212464.8145 18173.9877 0.0000 0.0000 34569.5189 -155410.5929 299.8048 -189980.1118 -155310.9710 298.4846 -195.3253 -159.9737 563110.0070 5.7462 5.7687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=10000) takes 0.029 seconds, 201.734 MB of memory in use PRESSURE: 11000 23.3399 -106.541 -91.4065 -106.539 91.7627 15.4806 -91.4071 15.481 286.657 GPRESSURE: 11000 109.77 -137.804 -143.596 -145.513 95.8508 -64.5342 -35.774 23.1041 287.036 PRESSAVG: 11000 8.67927 -25.6529 -12.8427 -25.6529 -20.1286 10.0189 -12.8427 10.0188 22.1277 GPRESSAVG: 11000 8.99031 -25.8575 -13.4136 -25.6962 -20.2733 9.83751 -12.5619 10.0444 21.9865 TIMING: 11000 CPU: 28.5203, 0.00267074/step Wall: 28.5203, 0.00267074/step, 3.70119 hours remaining, 201.734375 MB of memory in use. ENERGY: 11000 573.9882 1778.4094 1769.9678 102.9924 -212747.4876 18403.8016 0.0000 0.0000 34671.3370 -155446.9911 300.6878 -190118.3281 -155349.3567 298.7218 133.9197 164.2188 560124.5446 3.5594 3.5678 PRESSURE: 12000 -67.6334 6.12743 -70.882 6.12739 -181.051 -180.382 -70.8805 -180.383 -125.787 GPRESSURE: 12000 -3.45526 55.9682 -121.794 -54.5893 -148.671 -185.487 2.02111 -159.879 -123.318 PRESSAVG: 12000 0.677662 -8.01948 -48.4884 -8.01948 -22.6472 -25.5876 -48.4884 -25.5876 18.3115 GPRESSAVG: 12000 0.578393 -7.70423 -48.3069 -8.14351 -22.8368 -25.4791 -48.4116 -25.428 18.5796 TIMING: 12000 CPU: 31.0699, 0.00254958/step Wall: 31.0699, 0.00254958/step, 3.53259 hours remaining, 201.734375 MB of memory in use. ENERGY: 12000 610.4486 1798.9368 1777.1070 94.8488 -212411.3624 18255.9163 0.0000 0.0000 34701.1234 -155172.9814 300.9461 -189874.1048 -155081.6626 299.1314 -124.8238 -91.8147 563150.1625 -1.2194 -1.2263 LDB: ============= START OF LOAD BALANCING ============== 35.0943 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 35.0945 LDB: =============== DONE WITH MIGRATION ================ 35.0963 LDB: ============= START OF LOAD BALANCING ============== 35.3531 LDB: Largest compute 5788 load 0.016433 is 13.8% of average load 0.118754 LDB: Average compute 0.001342 is 1.1% of average load 0.118754 LDB: TIME 35.3568 LOAD: AVG 0.118754 MAX 0.165672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.977 MB LDB: TIME 35.3572 LOAD: AVG 0.118754 MAX 0.165672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.105 MB LDB: TIME 35.3573 LOAD: AVG 0.118754 MAX 0.165672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.105 MB LDB: ============== END OF LOAD BALANCING =============== 35.3594 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 35.3637 PRESSURE: 13000 -181.478 -25.8867 -80.6486 -25.8875 136.266 62.0293 -80.6485 62.0295 -170.423 GPRESSURE: 13000 -190.945 34.5938 -114.479 -54.2081 220.675 73.3702 -95.7429 51.2653 -147.643 PRESSAVG: 13000 -4.23663 -9.46788 -8.81677 -9.46788 1.56714 -23.8996 -8.81677 -23.8996 19.6769 GPRESSAVG: 13000 -4.17848 -9.9018 -8.76259 -8.98026 1.75975 -23.6541 -8.6231 -24.0551 19.6626 TIMING: 13000 CPU: 33.6406, 0.00257077/step Wall: 33.6406, 0.00257077/step, 3.56123 hours remaining, 202.566406 MB of memory in use. ENERGY: 13000 603.0921 1772.5242 1754.1473 92.7092 -212033.7871 18020.0596 0.0000 0.0000 34657.5555 -155133.6992 300.5683 -189791.2547 -155044.3442 299.5331 -71.8785 -39.3040 561455.9377 5.6691 5.7480 PRESSURE: 14000 -24.1293 -12.6947 -40.368 -12.6951 104.468 77.1427 -40.3677 77.142 -375.262 GPRESSURE: 14000 -8.09343 14.2352 -90.0327 -3.68168 127.477 117.54 -45.4465 65.6053 -319.137 PRESSAVG: 14000 34.4183 17.319 -5.73764 17.319 6.27642 0.579297 -5.73768 0.579278 -13.9862 GPRESSAVG: 14000 34.7028 17.6935 -5.93729 16.8003 6.24039 0.490563 -5.92436 0.717629 -13.9963 TIMING: 14000 CPU: 36.192, 0.00255133/step Wall: 36.192, 0.00255133/step, 3.53359 hours remaining, 202.769531 MB of memory in use. ENERGY: 14000 593.1268 1776.6586 1796.0683 105.9421 -212292.4565 18183.8888 0.0000 0.0000 34231.4097 -155605.3622 296.8725 -189836.7719 -155512.0757 298.9157 -98.3078 -66.5845 563571.0608 8.9028 8.9823 PRESSURE: 15000 -358.798 -40.2294 6.24275 -40.2306 -9.70554 37.4623 6.24269 37.4627 -232.832 GPRESSURE: 15000 -314.159 -57.459 -27.1058 -128.377 -55.8608 34.2546 27.1891 68.1323 -131.987 PRESSAVG: 15000 -3.12819 -7.74477 -49.2404 -7.74478 25.4911 24.9616 -49.2405 24.9616 -14.8339 GPRESSAVG: 15000 -3.17904 -7.94055 -48.8071 -7.46556 25.6763 24.8224 -49.6675 24.7331 -14.7614 TIMING: 15000 CPU: 38.7534, 0.00256146/step Wall: 38.7534, 0.00256146/step, 3.54691 hours remaining, 202.769531 MB of memory in use. ENERGY: 15000 602.1027 1810.2261 1752.5793 104.1096 -212087.7527 18056.7874 0.0000 0.0000 34163.4368 -155598.5109 296.2830 -189761.9476 -155513.1397 298.5317 -200.4454 -167.3354 562947.9297 2.5096 2.5786 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 0.009 seconds, 202.770 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, 202.770 MB of memory in use PRESSURE: 16000 -6.46628 53.9097 -56.6772 53.9101 73.4986 -83.0576 -56.6766 -83.0573 -42.2969 GPRESSURE: 16000 28.5188 56.0144 44.6898 87.9779 113.284 -56.4063 -27.4511 -64.459 -20.012 PRESSAVG: 16000 -38.2258 -12.2023 24.9048 -12.2023 13.9779 1.82126 24.9048 1.82124 12.2156 GPRESSAVG: 16000 -38.4906 -12.0571 24.3494 -12.0255 14.0016 1.82195 25.6252 1.86507 12.424 TIMING: 16000 CPU: 41.3322, 0.00257873/step Wall: 41.3322, 0.00257873/step, 3.5701 hours remaining, 202.769531 MB of memory in use. ENERGY: 16000 622.8553 1800.7901 1774.0591 96.5609 -212367.0619 18370.4330 0.0000 0.0000 34512.4467 -155189.9167 299.3098 -189702.3634 -155096.3829 299.0842 8.2451 40.5969 562594.6943 -4.0108 -4.0217 LDB: ============= START OF LOAD BALANCING ============== 45.3571 LDB: ============== END OF LOAD BALANCING =============== 45.3573 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45.3587 LDB: ============= START OF LOAD BALANCING ============== 45.6161 LDB: Largest compute 5842 load 0.017408 is 14.7% of average load 0.118815 LDB: Average compute 0.001342 is 1.1% of average load 0.118815 LDB: TIME 45.6197 LOAD: AVG 0.118815 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 202.703 MB LDB: TIME 45.62 LOAD: AVG 0.118815 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.703 MB LDB: TIME 45.6201 LOAD: AVG 0.118815 MAX 0.165879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.703 MB LDB: ============== END OF LOAD BALANCING =============== 45.622 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 45.6263 PRESSURE: 17000 -147.872 -58.6658 -48.8877 -58.6653 -213.326 146.7 -48.887 146.699 -393.224 GPRESSURE: 17000 -78.1194 -41.6884 -80.1021 -122.472 -179.324 129.631 1.82903 199.146 -384.219 PRESSAVG: 17000 -10.2305 0.5306 -9.40659 0.530593 -11.7365 9.45955 -9.40661 9.45955 31.7746 GPRESSAVG: 17000 -10.2143 0.360468 -9.23045 0.245685 -11.4839 9.3895 -10.2503 9.09519 31.6597 TIMING: 17000 CPU: 43.9059, 0.00257376/step Wall: 43.9059, 0.00257376/step, 3.56251 hours remaining, 202.750000 MB of memory in use. ENERGY: 17000 624.9652 1795.1800 1754.1502 90.0962 -212101.7591 18047.5472 0.0000 0.0000 34639.6483 -155150.1720 300.4130 -189789.8203 -155049.6507 300.2699 -251.4738 -213.8875 563927.6513 3.2692 3.3205 PRESSURE: 18000 -66.4524 -214.254 73.4625 -214.253 129.151 101.13 73.4632 101.129 15.1102 GPRESSURE: 18000 -16.4609 -108.407 150.872 -258.379 145.068 61.7815 116.994 49.8476 48.1258 PRESSAVG: 18000 28.6538 -2.45694 -3.96513 -2.45699 -3.46257 37.7276 -3.96516 37.7276 -6.55731 GPRESSAVG: 18000 28.5908 -2.0198 -4.22804 -2.52341 -3.64374 37.7105 -3.71031 37.7504 -6.22071 TIMING: 18000 CPU: 46.4636, 0.0025577/step Wall: 46.4636, 0.0025577/step, 3.53957 hours remaining, 202.750000 MB of memory in use. ENERGY: 18000 608.2705 1729.9474 1770.2808 105.9554 -212362.0832 18542.9295 0.0000 0.0000 34236.8967 -155367.8028 296.9201 -189604.6995 -155270.6937 298.9069 25.9364 58.9110 564741.2676 6.2113 6.2421 PRESSURE: 19000 29.2314 24.8995 -161.414 24.8999 -64.4271 -61.3876 -161.414 -61.388 -100.37 GPRESSURE: 19000 69.9269 -25.9366 -68.797 -29.9827 -47.8556 6.15164 -250.216 -68.2055 -55.5966 PRESSAVG: 19000 -37.756 6.93791 9.66314 6.93792 19.4801 -17.1968 9.66314 -17.1967 2.1696 GPRESSAVG: 19000 -37.4585 6.98171 9.40758 7.01152 19.5385 -16.7313 9.76444 -16.8439 2.02087 TIMING: 19000 CPU: 49.0363, 0.0025727/step Wall: 49.0363, 0.0025727/step, 3.55962 hours remaining, 202.750000 MB of memory in use. ENERGY: 19000 612.3501 1777.2667 1776.8980 119.6057 -212807.0092 18390.5882 0.0000 0.0000 34640.9892 -155489.3113 300.4246 -190130.3005 -155391.6788 298.4602 -45.1885 -11.1751 561145.5567 -5.3688 -5.2997 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, 202.793 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, 202.918 MB of memory in use PRESSURE: 20000 81.815 -70.4854 105.989 -70.483 112.329 -47.6185 105.989 -47.6187 40.4558 GPRESSURE: 20000 68.9922 -102.487 -1.58067 -59.1379 171.941 -102.849 224.673 34.1075 85.6684 PRESSAVG: 20000 -23.0017 -3.33672 7.8939 -3.33674 -15.326 -19.667 7.89391 -19.6669 30.7081 GPRESSAVG: 20000 -23.415 -3.09712 8.4757 -3.81303 -14.994 -20.1055 7.64143 -19.3336 30.7293 TIMING: 20000 CPU: 51.6131, 0.00257674/step Wall: 51.6131, 0.00257674/step, 3.5645 hours remaining, 202.917969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 615.7377 1802.2894 1777.4445 88.8591 -212661.9352 18433.9613 0.0000 0.0000 34447.3481 -155496.2950 298.7453 -189943.6431 -155399.9851 298.9757 78.2000 108.8673 560576.3413 -2.5399 -2.5599 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 LDB: ============= START OF LOAD BALANCING ============== 55.6379 LDB: ============== END OF LOAD BALANCING =============== 55.6381 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55.6395 LDB: ============= START OF LOAD BALANCING ============== 55.8963 LDB: Largest compute 5842 load 0.016777 is 14.1% of average load 0.118796 LDB: Average compute 0.001342 is 1.1% of average load 0.118796 LDB: TIME 55.8999 LOAD: AVG 0.118796 MAX 0.164998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.984 MB LDB: TIME 55.9002 LOAD: AVG 0.118796 MAX 0.164998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.984 MB LDB: TIME 55.9003 LOAD: AVG 0.118796 MAX 0.164998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.984 MB LDB: ============== END OF LOAD BALANCING =============== 55.9022 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 55.9066 PRESSURE: 21000 -287.137 70.7813 -14.4332 70.7822 -387.077 106.616 -14.4342 106.618 -50.7621 GPRESSURE: 21000 -249.776 72.4708 -90.677 86.0548 -392.565 105.854 28.8644 42.773 20.7196 PRESSAVG: 21000 -22.3067 14.5738 22.6873 14.5738 21.4775 6.35387 22.6873 6.3539 -6.72761 GPRESSAVG: 21000 -22.0622 14.2005 22.5938 15.3774 21.3249 6.46881 22.8996 6.18205 -6.889 TIMING: 21000 CPU: 54.1875, 0.00257445/step Wall: 54.1875, 0.00257445/step, 3.5606 hours remaining, 204.015625 MB of memory in use. ENERGY: 21000 630.7602 1797.5998 1797.7276 108.9143 -212316.8166 18104.5551 0.0000 0.0000 34380.4950 -155496.7646 298.1655 -189877.2596 -155404.1883 298.9089 -241.6589 -207.2074 562467.8697 -2.5189 -2.5421 PRESSURE: 22000 -101.415 106.06 32.0703 106.06 21.6715 -13.6436 32.0704 -13.6424 92.3478 GPRESSURE: 22000 -67.6674 94.6162 35.3124 141.789 23.7737 16.2304 -33.0798 -74.3715 156.813 PRESSAVG: 22000 -6.81636 28.7784 4.18463 28.7784 -13.4635 6.93592 4.18459 6.93587 24.806 GPRESSAVG: 22000 -6.75831 28.9519 4.55427 28.7073 -13.659 7.15298 4.11259 6.85265 25.0608 TIMING: 22000 CPU: 56.7494, 0.00256185/step Wall: 56.7494, 0.00256185/step, 3.54247 hours remaining, 204.218750 MB of memory in use. ENERGY: 22000 589.8403 1807.3916 1775.4260 104.0883 -212476.3987 18376.4801 0.0000 0.0000 34579.5583 -155243.6140 299.8919 -189823.1724 -155153.2386 299.2582 4.2014 37.6398 563183.8840 1.5087 1.5478 PRESSURE: 23000 57.8086 -47.2605 -99.6724 -47.2596 94.6653 85.4816 -99.673 85.4832 86.1035 GPRESSURE: 23000 104.263 28.5364 -145.876 -61.1219 95.4402 102.995 -162.976 20.2802 123.9 PRESSAVG: 23000 -8.15064 -7.72209 -21.4995 -7.72206 7.22978 16.3425 -21.4995 16.3426 3.45931 GPRESSAVG: 23000 -8.21014 -7.7352 -21.6564 -7.37885 7.20643 16.3836 -21.6627 16.5167 3.17989 TIMING: 23000 CPU: 59.3095, 0.00256014/step Wall: 59.3095, 0.00256014/step, 3.53939 hours remaining, 204.218750 MB of memory in use. ENERGY: 23000 627.3309 1808.6832 1776.8238 103.3807 -212194.6290 18224.3897 0.0000 0.0000 34497.6653 -155156.3554 299.1816 -189654.0207 -155059.6785 299.3771 79.5258 107.8679 561162.3727 0.8462 0.7254 PRESSURE: 24000 -323.087 -10.4915 12.9848 -10.4918 -118.53 213.992 12.9845 213.991 1.02529 GPRESSURE: 24000 -305.53 -87.4907 29.7806 89.1625 -18.4888 208.102 -52.4645 151.849 -28.0042 PRESSAVG: 24000 -3.22578 -19.8337 4.14221 -19.8337 -21.5863 -0.208559 4.14223 -0.208586 15.72 GPRESSAVG: 24000 -3.47188 -20.3069 4.08338 -19.471 -21.6045 0.147822 4.54822 -0.497215 15.7221 TIMING: 24000 CPU: 61.8745, 0.00256499/step Wall: 61.8745, 0.00256499/step, 3.54538 hours remaining, 204.218750 MB of memory in use. ENERGY: 24000 585.5676 1793.3232 1784.8466 100.3576 -211901.7155 17876.1782 0.0000 0.0000 34734.5827 -155026.8596 301.2363 -189761.4424 -154926.5249 299.9603 -146.8638 -117.3409 561495.1107 -3.0307 -3.1181 LDB: ============= START OF LOAD BALANCING ============== 65.9018 LDB: ============== END OF LOAD BALANCING =============== 65.902 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 65.9035 LDB: ============= START OF LOAD BALANCING ============== 66.1619 LDB: Largest compute 5842 load 0.018439 is 15.5% of average load 0.118892 LDB: Average compute 0.001342 is 1.1% of average load 0.118892 LDB: TIME 66.1655 LOAD: AVG 0.118892 MAX 0.166608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 200.734 MB LDB: TIME 66.1658 LOAD: AVG 0.118892 MAX 0.166608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.938 MB LDB: TIME 66.1659 LOAD: AVG 0.118892 MAX 0.166608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 200.938 MB LDB: ============== END OF LOAD BALANCING =============== 66.1676 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 66.172 WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=25000) takes 0.947 seconds, 202.914 MB of memory in use 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 0.061 seconds, 203.117 MB of memory in use PRESSURE: 25000 -15.2864 123.178 216.029 123.178 -16.5844 36.3601 216.03 36.3613 257.19 GPRESSURE: 25000 5.33423 39.1891 242.574 182.758 56.3008 28.4723 190.318 111.055 265.622 PRESSAVG: 25000 -14.3281 -12.9318 -4.13999 -12.9318 -12.5496 -11.6202 -4.13999 -11.6202 42.9201 GPRESSAVG: 25000 -14.4467 -12.9839 -3.93163 -12.9137 -12.4509 -11.6689 -4.03105 -11.3609 43.0641 TIMING: 25000 CPU: 65.4658, 0.00359128/step Wall: 65.4658, 0.00359128/step, 4.96294 hours remaining, 203.242188 MB of memory in use. ENERGY: 25000 589.4412 1814.2711 1781.7097 93.6089 -212111.0932 18160.4852 0.0000 0.0000 34584.6574 -155086.9197 299.9361 -189671.5771 -154986.1308 300.3676 75.1066 109.0856 561202.5008 5.3475 5.3889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 PRESSURE: 26000 21.5884 76.2333 -151.314 76.2337 -269.521 68.5772 -151.315 68.5781 -170.274 GPRESSURE: 26000 57.845 -2.88804 -115.274 74.1317 -201.354 -10.0098 -138.451 116.56 -172.86 PRESSAVG: 26000 44.6106 -16.4203 0.327032 -16.4203 1.80621 12.8627 0.327017 12.8627 -39.5284 GPRESSAVG: 26000 44.578 -16.0588 0.269955 -16.509 1.60201 12.5651 0.0357239 13.1026 -39.3328 TIMING: 26000 CPU: 68.0304, 0.00256463/step Wall: 68.0304, 0.00256463/step, 3.54346 hours remaining, 203.242188 MB of memory in use. ENERGY: 26000 608.6015 1749.4249 1749.6420 98.4466 -212053.1876 18017.1902 0.0000 0.0000 34471.2009 -155358.6814 298.9521 -189829.8823 -155264.2544 299.3837 -139.4021 -105.4562 560896.9101 2.2961 2.2824 PRESSURE: 27000 23.3516 -41.8467 3.189 -41.8466 -38.6853 -116.707 3.18917 -116.707 60.7852 GPRESSURE: 27000 64.7964 -65.3249 0.832111 -122.893 -13.2654 -151.553 -23.204 -133.614 62.7235 PRESSAVG: 27000 3.84052 -29.9713 1.11266 -29.9714 -2.35076 -16.6386 1.11262 -16.6386 -11.0388 GPRESSAVG: 27000 3.95062 -29.9181 1.10292 -30.2176 -2.38668 -16.0731 1.14998 -16.9648 -11.1918 TIMING: 27000 CPU: 70.5995, 0.00256912/step Wall: 70.5995, 0.00256912/step, 3.54896 hours remaining, 203.242188 MB of memory in use. ENERGY: 27000 598.7389 1780.9470 1755.8077 106.6515 -212907.1608 18457.9365 0.0000 0.0000 34548.1885 -155658.8907 299.6198 -190207.0792 -155566.7215 298.6925 15.1505 38.0848 561045.3000 -3.1830 -3.2093 PRESSURE: 28000 -226.804 -89.4788 67.9334 -89.4783 -297.027 -39.5527 67.9335 -39.5536 -313.772 GPRESSURE: 28000 -214.637 -107.925 89.7296 -103.579 -263.538 -17.5001 91.1122 -95.8586 -258.73 PRESSAVG: 28000 0.23611 -25.608 1.94378 -25.6081 15.8929 -28.436 1.94376 -28.436 -4.98967 GPRESSAVG: 28000 0.210086 -25.7179 1.67055 -25.635 16.2093 -29.1716 2.26048 -28.2415 -4.85879 TIMING: 28000 CPU: 73.1581, 0.00255863/step Wall: 73.1581, 0.00255863/step, 3.53375 hours remaining, 203.242188 MB of memory in use. ENERGY: 28000 588.1049 1773.9435 1770.1104 90.3963 -212578.2426 18012.8825 0.0000 0.0000 34533.8180 -155808.9870 299.4952 -190342.8050 -155714.0643 298.2488 -279.2010 -245.6348 562840.7920 3.7131 3.8535 LDB: ============= START OF LOAD BALANCING ============== 77.1839 LDB: ============== END OF LOAD BALANCING =============== 77.1841 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.1857 LDB: ============= START OF LOAD BALANCING ============== 77.443 LDB: Largest compute 5842 load 0.017570 is 14.8% of average load 0.118824 LDB: Average compute 0.001340 is 1.1% of average load 0.118824 LDB: TIME 77.4466 LOAD: AVG 0.118824 MAX 0.165115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.816 MB LDB: TIME 77.4469 LOAD: AVG 0.118824 MAX 0.165115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.844 MB LDB: TIME 77.447 LOAD: AVG 0.118824 MAX 0.165115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 77.4489 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.4537 PRESSURE: 29000 79.3207 -19.9623 -161.529 -19.9635 -75.6082 24.6931 -161.529 24.6931 57.9149 GPRESSURE: 29000 80.5943 -24.9324 -152.478 -34.2963 -33.1498 24.2433 -176.537 -6.94238 98.0582 PRESSAVG: 29000 7.45137 9.92322 -5.11362 9.92319 22.7015 13.7134 -5.1136 13.7133 -33.5704 GPRESSAVG: 29000 7.49683 9.81866 -4.62368 9.5056 22.869 14.0134 -5.08592 13.7331 -33.7477 TIMING: 29000 CPU: 75.7294, 0.00257128/step Wall: 75.7294, 0.00257128/step, 3.55051 hours remaining, 203.808594 MB of memory in use. ENERGY: 29000 617.1232 1777.7735 1747.8174 103.1025 -212502.5580 18180.4739 0.0000 0.0000 34459.7424 -155616.5251 298.8528 -190076.2675 -155516.8058 298.1401 20.5425 48.5009 559451.1755 -1.1392 -1.1273 WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 30000 401.021 90.6747 99.6607 90.676 -12.1796 36.2671 99.6616 36.2667 102.63 GPRESSURE: 30000 406.253 52.1132 39.7663 59.4965 25.5678 50.1014 44.8683 67.1917 153.322 PRESSAVG: 30000 -31.8383 -23.0072 10.4789 -23.0073 -6.34852 -8.71048 10.4789 -8.71045 36.6548 GPRESSAVG: 30000 -31.5973 -22.9293 9.9512 -22.7755 -6.78593 -9.01993 10.5353 -8.52839 36.8512 TIMING: 30000 CPU: 78.2937, 0.00256428/step Wall: 78.2937, 0.00256428/step, 3.54013 hours remaining, 203.808594 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: 30000 570.5519 1788.1829 1782.9133 111.6379 -212571.6918 18588.7749 0.0000 0.0000 34404.3536 -155325.2774 298.3724 -189729.6310 -155230.2460 298.8950 163.8237 195.0477 562963.3420 -0.5107 -0.5107 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 0.009 seconds, 203.809 MB of memory in use PRESSURE: 31000 -94.1372 3.06838 77.3904 3.06854 -74.0073 196.257 77.3905 196.257 -263.804 GPRESSURE: 31000 -101.988 -12.5905 69.4806 24.4746 -8.71049 265.254 120.756 152.389 -221.868 PRESSAVG: 31000 22.1199 -8.02753 25.9202 -8.02749 -17.7858 12.9652 25.9202 12.9652 -17.2342 GPRESSAVG: 31000 21.6052 -8.20834 25.949 -8.13465 -17.2912 12.9686 25.9546 12.8974 -17.2378 TIMING: 31000 CPU: 80.8706, 0.00257692/step Wall: 80.8706, 0.00257692/step, 3.55687 hours remaining, 203.808594 MB of memory in use. ENERGY: 31000 587.0020 1791.3786 1738.6168 111.7616 -211835.9473 17921.6025 0.0000 0.0000 34348.3172 -155337.2685 297.8864 -189685.5858 -155244.6407 298.7818 -143.9830 -110.8554 562753.1493 -4.3000 -4.3079 PRESSURE: 32000 -61.1611 -24.2316 -56.2616 -24.2302 165.752 323.719 -56.2621 323.721 -107.967 GPRESSURE: 32000 -37.9299 -142.611 -102.839 146.872 210.538 242.208 -94.9705 415.216 -79.8117 PRESSAVG: 32000 -31.0036 4.72081 -9.00205 4.72085 33.8504 9.47197 -9.00205 9.472 -3.22818 GPRESSAVG: 32000 -30.7372 4.96103 -8.84711 4.78525 33.8794 9.60681 -9.18743 9.54045 -3.34727 TIMING: 32000 CPU: 83.4281, 0.00255751/step Wall: 83.4281, 0.00255751/step, 3.52936 hours remaining, 203.808594 MB of memory in use. ENERGY: 32000 620.7689 1801.0844 1760.7741 105.8952 -212464.2144 18307.1164 0.0000 0.0000 34510.9720 -155357.6035 299.2970 -189868.5754 -155261.7638 299.3206 -1.1253 30.9322 561306.6145 -0.1271 -0.0684 LDB: ============= START OF LOAD BALANCING ============== 87.451 LDB: ============== END OF LOAD BALANCING =============== 87.4512 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87.4527 LDB: ============= START OF LOAD BALANCING ============== 87.7093 LDB: Largest compute 5842 load 0.017377 is 14.6% of average load 0.118812 LDB: Average compute 0.001350 is 1.1% of average load 0.118812 LDB: TIME 87.7129 LOAD: AVG 0.118812 MAX 0.162784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 202.449 MB LDB: TIME 87.7132 LOAD: AVG 0.118812 MAX 0.162784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.559 MB LDB: TIME 87.7133 LOAD: AVG 0.118812 MAX 0.162784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.559 MB LDB: ============== END OF LOAD BALANCING =============== 87.715 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 87.7192 PRESSURE: 33000 -70.4556 190.167 -64.1524 190.167 -162.313 -76.5664 -64.1518 -76.5676 -168.219 GPRESSURE: 33000 -30.4159 154.819 -133.757 159.247 -115.122 -49.7473 37.1501 -103.434 -155.108 PRESSAVG: 33000 3.29102 40.0173 -29.5776 40.0173 18.2422 7.75661 -29.5776 7.75661 -31.2126 GPRESSAVG: 33000 3.29299 39.9465 -29.2061 40.2159 18.1681 7.68408 -29.7462 7.66085 -31.1968 TIMING: 33000 CPU: 86.0015, 0.00257334/step Wall: 86.0015, 0.00257334/step, 3.55049 hours remaining, 201.535156 MB of memory in use. ENERGY: 33000 615.2727 1778.1943 1737.7467 105.8668 -212341.6564 18246.3094 0.0000 0.0000 34464.1773 -155394.0891 298.8912 -189858.2664 -155300.6211 299.1549 -133.6624 -100.2153 562811.3508 -3.2265 -3.2452 PRESSURE: 34000 137.267 -201.687 27.4035 -201.687 -125.518 -46.7268 27.4039 -46.7267 11.3101 GPRESSURE: 34000 201.663 -249.318 -26.7819 -77.6978 -76.6498 17.5367 63.3532 -68.2015 6.90022 PRESSAVG: 34000 2.94991 9.23103 -2.66605 9.23105 -17.2091 -20.1367 -2.66604 -20.1368 -2.41162 GPRESSAVG: 34000 2.83248 9.31422 -3.45835 9.35449 -17.2096 -20.3762 -2.53223 -20.0087 -2.12409 TIMING: 34000 CPU: 88.5675, 0.002566/step Wall: 88.5675, 0.002566/step, 3.53966 hours remaining, 201.679688 MB of memory in use. ENERGY: 34000 579.3111 1842.2364 1760.9375 102.4079 -212511.6237 18383.4198 0.0000 0.0000 34554.0552 -155289.2558 299.6707 -189843.3110 -155193.1649 298.8552 7.6864 43.9711 562402.2359 -5.5569 -5.5004 PRESSURE: 35000 -33.4899 -12.7076 -37.1091 -12.7082 112.513 38.1725 -37.1101 38.1728 217.75 GPRESSURE: 35000 -24.1245 -55.2787 -76.8961 23.4396 186.617 55.6815 -10.7859 117.511 232.442 PRESSAVG: 35000 59.6604 -21.3371 -15.1632 -21.337 -25.8781 -29.8362 -15.1632 -29.8361 -37.5712 GPRESSAVG: 35000 59.9412 -21.0951 -14.9856 -21.611 -26.2483 -29.8818 -14.7437 -29.8133 -37.4769 TIMING: 35000 CPU: 91.1257, 0.00255826/step Wall: 91.1257, 0.00255826/step, 3.52827 hours remaining, 201.679688 MB of memory in use. ENERGY: 35000 650.4338 1783.0711 1744.5612 98.9910 -212809.3267 18517.9196 0.0000 0.0000 34724.4870 -155289.8630 301.1488 -190014.3500 -155191.4196 299.4106 98.9245 131.6447 561204.5361 -1.2630 -1.2613 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, 201.680 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 172.004 -1.58125 -107.463 -1.58078 37.548 -89.6799 -107.463 -89.6818 -59.3583 GPRESSURE: 36000 238.676 46.0588 -92.265 -30.1628 64.2219 -30.3694 -73.7521 -64.0169 -53.4817 PRESSAVG: 36000 -0.746962 10.831 3.43123 10.831 -18.4866 -28.7975 3.43121 -28.7976 27.0243 GPRESSAVG: 36000 -0.67397 10.777 3.51793 10.214 -18.127 -28.32 3.61945 -29.3688 26.7148 TIMING: 36000 CPU: 93.6972, 0.00257151/step Wall: 93.6972, 0.00257151/step, 3.54583 hours remaining, 201.804688 MB of memory in use. ENERGY: 36000 613.7087 1816.1865 1748.2775 98.4909 -212751.8666 18434.1369 0.0000 0.0000 34544.8530 -155496.2131 299.5909 -190041.0661 -155398.8701 299.0591 50.0645 83.1388 562994.9526 2.5969 2.6379 LDB: ============= START OF LOAD BALANCING ============== 97.7208 LDB: ============== END OF LOAD BALANCING =============== 97.721 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97.7226 LDB: ============= START OF LOAD BALANCING ============== 97.9802 LDB: Largest compute 5841 load 0.016441 is 13.8% of average load 0.118894 LDB: Average compute 0.001338 is 1.1% of average load 0.118894 LDB: TIME 97.9838 LOAD: AVG 0.118894 MAX 0.166339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 202.508 MB LDB: TIME 97.9841 LOAD: AVG 0.118894 MAX 0.166339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.711 MB LDB: TIME 97.9842 LOAD: AVG 0.118894 MAX 0.166339 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 97.9861 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 97.9903 PRESSURE: 37000 68.922 -123.22 29.8871 -123.22 139.359 5.06779 29.8876 5.06832 10.466 GPRESSURE: 37000 150.869 -190.596 -23.6373 -126.496 177.058 -71.4132 -1.52908 4.26177 -12.0018 PRESSAVG: 37000 -15.2223 -9.37961 14.7976 -9.37963 4.02356 -2.90679 14.7976 -2.90679 -7.68209 GPRESSAVG: 37000 -15.0715 -9.57852 14.779 -9.14396 3.99073 -3.20238 14.1458 -2.96742 -7.41688 TIMING: 37000 CPU: 96.2702, 0.00257297/step Wall: 96.2702, 0.00257297/step, 3.54712 hours remaining, 200.992188 MB of memory in use. ENERGY: 37000 626.2827 1801.0952 1727.8794 101.7642 -213093.5682 18540.4854 0.0000 0.0000 34406.9426 -155889.1188 298.3948 -190296.0614 -155791.0369 298.3640 72.9156 105.3083 561086.2788 -6.2936 -6.1659 PRESSURE: 38000 -76.362 -46.2575 -137.002 -46.2569 47.026 -43.7419 -137.002 -43.7431 -316.748 GPRESSURE: 38000 -47.4002 28.6476 -164.729 -0.603591 30.4768 -73.0919 -80.7502 -42.2076 -234.8 PRESSAVG: 38000 10.5689 -0.0721404 -7.5807 -0.0720963 17.3266 18.2372 -7.58072 18.2372 -19.9305 GPRESSAVG: 38000 10.7045 -0.198118 -7.87117 0.184643 17.2726 18.7137 -6.87193 18.156 -20.093 TIMING: 38000 CPU: 98.8341, 0.00256389/step Wall: 98.8341, 0.00256389/step, 3.5339 hours remaining, 200.992188 MB of memory in use. ENERGY: 38000 631.5825 1765.4749 1773.2092 108.5365 -212797.0154 18276.8708 0.0000 0.0000 34417.0648 -155824.2767 298.4826 -190241.3415 -155730.0291 298.6418 -115.3613 -83.9078 560933.0330 2.6550 2.6280 PRESSURE: 39000 96.9284 -33.3478 -201.917 -33.3467 77.0804 -131.168 -201.918 -131.167 54.7557 GPRESSURE: 39000 114.93 -17.0683 -222.338 -59.2623 96.6211 -146.115 -249.097 -88.9365 110.089 PRESSAVG: 39000 18.2395 4.08157 -42.2182 4.08163 15.6936 -10.388 -42.2182 -10.388 -6.04758 GPRESSAVG: 39000 18.1462 4.27163 -41.7786 4.02195 16.0687 -10.7667 -42.4946 -10.4078 -6.00633 TIMING: 39000 CPU: 101.398, 0.00256424/step Wall: 101.398, 0.00256424/step, 3.53367 hours remaining, 200.992188 MB of memory in use. ENERGY: 39000 619.8574 1810.9561 1744.1870 100.3104 -212616.7123 18317.1734 0.0000 0.0000 34464.9746 -155559.2536 298.8981 -190024.2281 -155461.7444 298.8590 76.2549 107.2133 559739.7478 9.2952 9.4028 PRESSURE: 40000 -228.155 179.297 -98.6088 179.299 77.5293 70.2844 -98.608 70.2857 164.517 GPRESSURE: 40000 -181.466 117.304 -164.287 188.705 125.41 93.0265 -91.5094 129.876 155.643 PRESSAVG: 40000 -26.5566 8.10833 -12.6972 8.1083 13.2577 5.53117 -12.6972 5.53122 17.2309 GPRESSAVG: 40000 -26.575 8.04391 -12.8547 8.35227 13.3694 5.49111 -12.9238 5.54885 17.2745 TIMING: 40000 CPU: 103.958, 0.00255952/step Wall: 103.958, 0.00255952/step, 3.52644 hours remaining, 200.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 611.2623 1779.6886 1748.4488 101.2464 -212678.3089 18326.6423 0.0000 0.0000 34444.5521 -155666.4684 298.7210 -190111.0205 -155566.8144 298.5899 4.6302 33.1956 562317.2019 1.3106 1.3563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 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 0.067 seconds, 200.992 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 108.054 LDB: ============== END OF LOAD BALANCING =============== 108.054 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.056 LDB: ============= START OF LOAD BALANCING ============== 108.312 LDB: Largest compute 5788 load 0.015498 is 13.0% of average load 0.118852 LDB: Average compute 0.001338 is 1.1% of average load 0.118852 LDB: TIME 108.316 LOAD: AVG 0.118852 MAX 0.164051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.457 MB LDB: TIME 108.316 LOAD: AVG 0.118852 MAX 0.164051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.66 MB LDB: TIME 108.316 LOAD: AVG 0.118852 MAX 0.164051 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 108.318 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 108.322 PRESSURE: 41000 -191.671 6.56918 -43.7766 6.56909 -100.89 11.6231 -43.7759 11.6222 -108.84 GPRESSURE: 41000 -185.033 -41.5961 -1.58917 89.2375 -68.8345 -8.67198 -121.648 10.4858 -40.8763 PRESSAVG: 41000 -28.2428 10.3093 16.3616 10.3092 43.3457 18.8361 16.3615 18.8361 -4.96895 GPRESSAVG: 41000 -28.2086 10.5735 16.4538 9.95769 42.9992 18.874 16.6491 18.856 -4.61155 TIMING: 41000 CPU: 106.6, 0.00264169/step Wall: 106.6, 0.00264169/step, 3.63893 hours remaining, 202.531250 MB of memory in use. ENERGY: 41000 594.3942 1790.8666 1757.9097 108.5419 -212463.3472 18161.4323 0.0000 0.0000 34432.8961 -155617.3063 298.6199 -190050.2024 -155525.4279 299.0699 -133.8000 -98.2481 562176.3658 3.3780 3.3930 PRESSURE: 42000 -158.933 38.7273 -26.3673 38.7263 -116.759 -189.874 -26.3675 -189.872 -4.88875 GPRESSURE: 42000 -97.7625 -22.5254 -55.7477 50.8672 -43.6152 -128.349 -27.8861 -132.3 -40.6507 PRESSAVG: 42000 4.68812 -0.428627 -19.1414 -0.428601 16.0316 3.29229 -19.1414 3.29231 -14.2364 GPRESSAVG: 42000 5.04788 -0.792921 -19.6804 -0.359894 16.1795 3.17753 -18.9727 3.05378 -14.5227 TIMING: 42000 CPU: 109.16, 0.00256017/step Wall: 109.16, 0.00256017/step, 3.52593 hours remaining, 202.671875 MB of memory in use. ENERGY: 42000 645.5706 1834.7725 1770.6437 96.8956 -212703.2695 18431.6219 0.0000 0.0000 34629.1101 -155294.6551 300.3216 -189923.7651 -155205.5909 298.7491 -93.5267 -60.6761 563097.4340 2.1611 2.2349 PRESSURE: 43000 -131.502 23.9001 -19.8854 23.8984 -63.0545 -10.1427 -19.8834 -10.1427 94.2957 GPRESSURE: 43000 -153.618 -35.5589 9.53704 86.2486 38.6101 -78.6297 -34.8924 76.3503 127.649 PRESSAVG: 43000 -17.5079 1.34483 21.2176 1.34487 -6.60482 2.79453 21.2176 2.7945 16.9444 GPRESSAVG: 43000 -17.7983 2.37716 20.7665 0.942325 -6.66452 2.57578 21.4268 3.07223 17.2233 TIMING: 43000 CPU: 111.722, 0.00256245/step Wall: 111.722, 0.00256245/step, 3.52835 hours remaining, 202.671875 MB of memory in use. ENERGY: 43000 601.3715 1785.6659 1757.5567 96.5153 -212457.6708 18259.6723 0.0000 0.0000 34620.3781 -155336.5110 300.2459 -189956.8892 -155245.0381 299.9906 -33.4203 4.2137 561270.0290 -2.3894 -2.4132 PRESSURE: 44000 -115.912 -7.65975 71.1314 -7.65922 -137.492 63.7881 71.131 63.7861 -128.276 GPRESSURE: 44000 -69.0514 68.2565 73.0329 -1.5025 -130.788 97.1851 62.294 122.674 -84.6659 PRESSAVG: 44000 6.35038 -15.2017 12.5325 -15.2018 -18.0565 1.18998 12.5325 1.18991 16.8868 GPRESSAVG: 44000 6.33861 -16.042 13.0282 -14.8169 -18.1222 1.37912 12.1448 1.3142 16.7392 TIMING: 44000 CPU: 114.276, 0.00255413/step Wall: 114.276, 0.00255413/step, 3.51618 hours remaining, 202.671875 MB of memory in use. ENERGY: 44000 602.6181 1748.0715 1767.3559 106.3529 -212485.3573 18110.4990 0.0000 0.0000 34675.7767 -155474.6831 300.7263 -190150.4598 -155375.1421 298.9385 -127.2266 -94.8350 561002.5442 1.7269 1.6519 LDB: ============= START OF LOAD BALANCING ============== 118.297 LDB: ============== END OF LOAD BALANCING =============== 118.297 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 118.299 LDB: ============= START OF LOAD BALANCING ============== 118.555 LDB: Largest compute 5788 load 0.017275 is 14.5% of average load 0.118809 LDB: Average compute 0.001340 is 1.1% of average load 0.118809 LDB: TIME 118.559 LOAD: AVG 0.118809 MAX 0.166353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.961 MB LDB: TIME 118.559 LOAD: AVG 0.118809 MAX 0.166353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.094 MB LDB: TIME 118.559 LOAD: AVG 0.118809 MAX 0.166353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 202.094 MB LDB: ============== END OF LOAD BALANCING =============== 118.561 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 118.565 PRESSURE: 45000 -307.601 103.636 23.0022 103.637 18.99 10.6171 23.0025 10.6166 -30.8481 GPRESSURE: 45000 -226.345 179.515 46.2093 37.5762 -2.68357 -1.0681 -57.9479 -2.08293 -0.853781 PRESSAVG: 45000 -15.9829 0.0383431 17.1688 0.0383166 38.4291 -5.22838 17.1688 -5.22833 -11.6356 GPRESSAVG: 45000 -15.9169 0.0783246 17.1844 0.408542 38.4454 -5.06966 17.61 -5.16725 -11.4935 TIMING: 45000 CPU: 116.846, 0.00256964/step Wall: 116.846, 0.00256964/step, 3.53683 hours remaining, 202.605469 MB of memory in use. ENERGY: 45000 635.2216 1789.9959 1773.2876 108.3374 -212401.6560 18214.8251 0.0000 0.0000 34645.7832 -155234.2052 300.4662 -189879.9885 -155140.8151 298.5801 -106.4865 -76.6276 562737.1274 3.6035 3.6783 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, 202.605 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 252.924 -37.1726 -115.48 -37.1723 -188.157 32.1618 -115.479 32.1613 17.7806 GPRESSURE: 46000 225.619 -74.4656 33.1585 -68.4177 -130.166 72.1651 -63.1176 0.436304 75.3582 PRESSAVG: 46000 52.9774 2.87097 -20.7096 2.87097 -47.3113 24.7644 -20.7097 24.7645 -10.0516 GPRESSAVG: 46000 52.8094 2.89934 -20.5872 2.50955 -46.9762 24.5879 -20.8908 24.6936 -10.0921 TIMING: 46000 CPU: 119.416, 0.00256957/step Wall: 119.416, 0.00256957/step, 3.53601 hours remaining, 202.691406 MB of memory in use. ENERGY: 46000 604.9161 1811.6837 1762.8583 98.6717 -212785.7927 18445.4912 0.0000 0.0000 34692.9619 -155369.2098 300.8754 -190062.1717 -155278.1497 299.0303 27.5161 56.9370 562800.0215 -1.4619 -1.4196 PRESSURE: 47000 -43.534 75.8288 0.946623 75.8286 -115.785 131.943 0.946366 131.944 108.485 GPRESSURE: 47000 -14.3632 102.033 -19.4632 125.063 -92.2422 90.3688 -6.74505 161.849 162.681 PRESSAVG: 47000 -0.616171 -5.64105 -13.9199 -5.64099 -7.13972 -30.4788 -13.9199 -30.4788 32.0513 GPRESSAVG: 47000 -0.504312 -5.83214 -13.8877 -5.4695 -7.11399 -30.6006 -14.0138 -30.7638 32.02 TIMING: 47000 CPU: 121.965, 0.0025498/step Wall: 121.965, 0.0025498/step, 3.5081 hours remaining, 202.691406 MB of memory in use. ENERGY: 47000 566.1247 1773.5141 1762.6007 100.4413 -212561.8976 18335.8675 0.0000 0.0000 34412.2894 -155611.0600 298.4412 -190023.3494 -155518.4526 298.4495 -16.9447 18.6920 562416.2880 8.0985 8.1339 PRESSURE: 48000 136.775 -17.0905 -34.1899 -17.0894 212.89 -151.518 -34.1901 -151.52 -195.762 GPRESSURE: 48000 172.299 -34.7899 -42.4184 -38.1196 204.127 -144.645 -79.6342 -231.166 -113.745 PRESSAVG: 48000 -5.82575 2.82512 -12.2277 2.82512 22.8398 26.2516 -12.2276 26.2516 -7.21722 GPRESSAVG: 48000 -5.74885 3.12078 -12.3376 2.63273 22.8749 26.2427 -12.0513 26.0778 -7.05677 TIMING: 48000 CPU: 124.517, 0.00255143/step Wall: 124.517, 0.00255143/step, 3.50963 hours remaining, 202.691406 MB of memory in use. ENERGY: 48000 593.1672 1815.5705 1764.5896 98.8231 -212649.6063 18485.1471 0.0000 0.0000 34110.5751 -155781.7337 295.8246 -189892.3088 -155688.9414 298.3229 51.3008 87.5603 561164.8349 3.2656 3.3564 LDB: ============= START OF LOAD BALANCING ============== 128.538 LDB: ============== END OF LOAD BALANCING =============== 128.539 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 128.54 LDB: ============= START OF LOAD BALANCING ============== 128.795 LDB: Largest compute 5841 load 0.016955 is 14.3% of average load 0.118853 LDB: Average compute 0.001341 is 1.1% of average load 0.118853 LDB: TIME 128.799 LOAD: AVG 0.118853 MAX 0.166545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 201.719 MB LDB: TIME 128.799 LOAD: AVG 0.118853 MAX 0.166545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.777 MB LDB: TIME 128.799 LOAD: AVG 0.118853 MAX 0.166545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 201.777 MB LDB: ============== END OF LOAD BALANCING =============== 128.801 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 128.805 PRESSURE: 49000 219.912 -131.969 85.4813 -131.97 220.238 27.9205 85.4821 27.9197 -91.1798 GPRESSURE: 49000 218.005 -81.8725 38.3397 -63.9499 260.549 -45.1598 60.8015 50.7245 -29.3147 PRESSAVG: 49000 -17.4849 8.60595 11.2033 8.60593 14.6031 -23.1366 11.2033 -23.1366 2.50144 GPRESSAVG: 49000 -17.2536 8.45409 11.563 8.42624 14.5301 -23.0036 10.908 -22.6466 2.54389 TIMING: 49000 CPU: 127.08, 0.00256325/step Wall: 127.08, 0.00256325/step, 3.52518 hours remaining, 203.523438 MB of memory in use. ENERGY: 49000 581.4148 1749.4776 1755.5028 92.6489 -212378.9193 18295.6578 0.0000 0.0000 34337.7699 -155566.4476 297.7949 -189904.2175 -155476.7099 298.1121 116.3233 149.7466 561392.6102 -0.1268 -0.0599 PRESSURE: 50000 -210.207 121.009 -22.637 121.009 0.162722 -56.8305 -22.6357 -56.8305 -103.736 GPRESSURE: 50000 -199.83 47.7322 12.3337 151.429 35.5282 -17.4685 -14.9213 -20.2746 -57.1406 PRESSAVG: 50000 27.9075 9.39615 12.7437 9.39617 14.0478 -8.62065 12.7437 -8.62065 -42.9152 GPRESSAVG: 50000 27.6839 9.54783 12.017 9.39799 14.3133 -8.24902 12.9092 -8.91678 -43.0359 TIMING: 50000 CPU: 129.641, 0.00256113/step Wall: 129.641, 0.00256113/step, 3.52155 hours remaining, 203.593750 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: 50000 561.5253 1773.1018 1754.6203 105.7694 -212203.1023 18199.3105 0.0000 0.0000 34529.5480 -155279.2271 299.4581 -189808.7751 -155177.9715 298.7886 -104.5933 -73.8142 563809.5685 -0.3200 -0.3462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 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 0.010 seconds, 203.594 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51000 -110.989 36.8102 25.2006 36.8092 -92.526 36.0676 25.2002 36.0674 110.763 GPRESSURE: 51000 -67.5878 27.4324 10.2486 87.9509 -75.8366 33.6117 18.7047 -22.4329 140.665 PRESSAVG: 51000 -2.3291 1.62053 3.58038 1.62053 -13.1865 10.2777 3.58035 10.2777 2.91031 GPRESSAVG: 51000 -2.14574 1.63173 3.74034 1.84037 -13.3439 9.68549 3.48849 10.485 2.85273 TIMING: 51000 CPU: 132.213, 0.0025715/step Wall: 132.213, 0.0025715/step, 3.5351 hours remaining, 203.593750 MB of memory in use. ENERGY: 51000 614.0437 1783.9744 1739.5155 117.4992 -212173.5493 18141.1616 0.0000 0.0000 34527.4670 -155249.8878 299.4401 -189777.3549 -155154.5428 299.3731 -30.9173 -0.9198 561490.3062 -4.2018 -4.2123 PRESSURE: 52000 141.154 7.51308 43.4938 7.51246 -211.675 -102.612 43.494 -102.612 146.951 GPRESSURE: 52000 169.142 38.7191 99.3391 31.8123 -169.422 -23.848 26.9384 -88.9507 161.667 PRESSAVG: 52000 -15.9004 26.9881 20.9264 26.9881 7.91545 1.09911 20.9264 1.09909 19.7488 GPRESSAVG: 52000 -16.3254 27.0829 20.9504 27.3347 8.05522 1.3913 21.0482 0.933063 19.9614 TIMING: 52000 CPU: 134.774, 0.0025609/step Wall: 134.774, 0.0025609/step, 3.51982 hours remaining, 203.593750 MB of memory in use. ENERGY: 52000 602.8684 1754.4588 1758.1142 106.4615 -212094.4221 18204.3269 0.0000 0.0000 34597.4224 -155070.7700 300.0468 -189668.1924 -154980.8557 299.6466 25.4765 53.7957 561033.1059 3.9213 3.8970 LDB: ============= START OF LOAD BALANCING ============== 138.796 LDB: ============== END OF LOAD BALANCING =============== 138.796 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 138.798 LDB: ============= START OF LOAD BALANCING ============== 139.054 LDB: Largest compute 5841 load 0.018095 is 15.2% of average load 0.118892 LDB: Average compute 0.001352 is 1.1% of average load 0.118892 LDB: TIME 139.058 LOAD: AVG 0.118892 MAX 0.163684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.387 MB LDB: TIME 139.058 LOAD: AVG 0.118892 MAX 0.163684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.59 MB LDB: TIME 139.058 LOAD: AVG 0.118892 MAX 0.163684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.59 MB LDB: ============== END OF LOAD BALANCING =============== 139.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 139.064 PRESSURE: 53000 -111.405 -44.0183 -148.597 -44.019 -237.923 63.674 -148.596 63.674 137.594 GPRESSURE: 53000 -56.8852 -59.5234 -152.66 -78.2805 -259.602 19.871 -199.941 23.8301 199.16 PRESSAVG: 53000 -14.638 25.181 -3.40397 25.181 -1.76827 -10.0287 -3.40397 -10.0287 17.1888 GPRESSAVG: 53000 -14.3533 25.1173 -3.48494 25.5482 -1.93665 -10.2041 -3.77801 -9.75431 16.9169 TIMING: 53000 CPU: 137.34, 0.00256686/step Wall: 137.34, 0.00256686/step, 3.52729 hours remaining, 203.132812 MB of memory in use. ENERGY: 53000 582.7596 1778.0742 1734.2236 99.0150 -212058.5556 18045.7134 0.0000 0.0000 34601.4216 -155217.3484 300.0815 -189818.7700 -155127.5927 299.8645 -70.5779 -39.1089 562087.7125 0.2609 0.2090 PRESSURE: 54000 -173.879 -82.5978 85.4067 -82.5975 -163.208 166.249 85.4073 166.25 -52.812 GPRESSURE: 54000 -126.908 -67.3266 117.124 -104.554 -92.6569 204.11 80.3521 190.379 -66.8699 PRESSAVG: 54000 17.5414 -9.90329 -5.55151 -9.90332 -9.44383 3.70814 -5.55148 3.70818 1.43243 GPRESSAVG: 54000 17.4499 -10.1517 -5.76678 -10.1311 -9.39474 3.83073 -5.35794 3.20805 1.67822 TIMING: 54000 CPU: 139.902, 0.00256194/step Wall: 139.902, 0.00256194/step, 3.51983 hours remaining, 203.203125 MB of memory in use. ENERGY: 54000 618.9846 1813.8062 1742.5322 93.7669 -212001.5730 17916.1445 0.0000 0.0000 34439.6462 -155376.6923 298.6785 -189816.3385 -155289.9602 299.6710 -129.9665 -95.4784 561211.2142 3.1767 3.2445 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 -277.989 24.669 46.9636 24.6684 135.131 146.312 46.9626 146.313 -134.643 GPRESSURE: 55000 -253.362 -51.1682 27.4695 0.378552 164.938 89.1086 47.9882 206.867 -90.5463 PRESSAVG: 55000 22.3764 -0.574966 -4.91462 -0.574995 -5.32268 -12.6054 -4.91465 -12.6053 -8.25383 GPRESSAVG: 55000 22.348 -0.436845 -4.69456 -0.694344 -5.27733 -12.7622 -5.11069 -11.9646 -8.37318 TIMING: 55000 CPU: 142.555, 0.00265264/step Wall: 142.555, 0.00265264/step, 3.64369 hours remaining, 204.519531 MB of memory in use. ENERGY: 55000 612.8066 1752.7032 1741.3193 103.0096 -212457.0420 18279.3363 0.0000 0.0000 34591.8753 -155375.9916 299.9987 -189967.8669 -155285.5848 299.7086 -92.5005 -59.6567 561488.0199 2.9333 2.8992 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 PRESSURE: 56000 -83.4963 -104.469 -7.15013 -104.468 -73.9507 -86.3816 -7.14942 -86.3814 -175.753 GPRESSURE: 56000 -31.4128 -99.6875 43.3556 -27.6168 -98.3556 -77.917 -192.25 -129.704 -104.598 PRESSAVG: 56000 -40.225 4.66296 11.8032 4.66295 16.8079 9.17816 11.8032 9.17815 22.4665 GPRESSAVG: 56000 -40.0766 4.4322 11.5851 4.8792 16.4209 9.36095 11.8143 8.86331 22.6371 TIMING: 56000 CPU: 145.119, 0.00256406/step Wall: 145.119, 0.00256406/step, 3.52131 hours remaining, 204.519531 MB of memory in use. ENERGY: 56000 595.5710 1830.0467 1798.9420 108.5133 -212054.1120 18035.0013 0.0000 0.0000 34606.4053 -155079.6323 300.1247 -189686.0377 -154996.5679 299.3267 -111.0667 -78.1220 561687.5517 -0.3168 -0.3395 LDB: ============= START OF LOAD BALANCING ============== 149.145 LDB: ============== END OF LOAD BALANCING =============== 149.145 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 149.146 LDB: ============= START OF LOAD BALANCING ============== 149.403 LDB: Largest compute 5841 load 0.018355 is 15.4% of average load 0.118833 LDB: Average compute 0.001344 is 1.1% of average load 0.118833 LDB: TIME 149.407 LOAD: AVG 0.118833 MAX 0.164826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.27 MB LDB: TIME 149.407 LOAD: AVG 0.118833 MAX 0.164826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.27 MB LDB: TIME 149.407 LOAD: AVG 0.118833 MAX 0.164826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 149.409 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 149.413 PRESSURE: 57000 264.147 -68.2431 9.50921 -68.2439 193.261 -47.0491 9.50915 -47.049 243.552 GPRESSURE: 57000 331.803 100.502 80.6834 -132.216 167.608 9.24914 -33.2647 -68.8237 306.12 PRESSAVG: 57000 -30.7198 -2.02607 2.11344 -2.02608 27.3586 -4.08471 2.11338 -4.08471 -5.39503 GPRESSAVG: 57000 -30.5668 -1.70227 2.06339 -2.29492 27.3353 -4.20142 2.25069 -3.8001 -5.07872 TIMING: 57000 CPU: 147.696, 0.00257678/step Wall: 147.696, 0.00257678/step, 3.53807 hours remaining, 204.253906 MB of memory in use. ENERGY: 57000 593.4385 1777.9849 1765.8963 112.6553 -212867.5345 18558.1668 0.0000 0.0000 34475.9245 -155583.4683 298.9931 -190059.3928 -155497.0310 299.7225 233.6533 268.5106 559818.8757 -2.9187 -2.7701 PRESSURE: 58000 78.979 -19.7237 0.586223 -19.7232 -119.538 136.957 0.586787 136.957 73.9096 GPRESSURE: 58000 114.852 49.1636 -55.3301 -32.344 -90.0892 113.407 40.9096 107.588 108.515 PRESSAVG: 58000 -18.8321 -14.0464 12.781 -14.0464 -0.511991 17.982 12.781 17.982 10.3159 GPRESSAVG: 58000 -18.9161 -14.2931 12.9062 -13.7358 -0.169993 18.375 12.854 17.4694 10.4606 TIMING: 58000 CPU: 150.252, 0.00255615/step Wall: 150.252, 0.00255615/step, 3.50903 hours remaining, 204.527344 MB of memory in use. ENERGY: 58000 629.0729 1785.3846 1755.4683 116.4963 -212789.1449 18540.0218 0.0000 0.0000 34237.8097 -155724.8913 296.9280 -189962.7010 -155628.6188 298.3105 11.1169 44.4259 561622.5486 -3.0094 -2.8752 PRESSURE: 59000 -209.091 46.6452 -33.3855 46.6448 85.369 99.3723 -33.3849 99.3718 -5.22766 GPRESSURE: 59000 -132.502 59.5902 -61.2981 -2.22505 102.693 114.489 -11.4883 121.463 -13.7289 PRESSAVG: 59000 5.13837 -12.6033 0.524705 -12.6033 -34.1854 -36.8932 0.524716 -36.8932 15.8337 GPRESSAVG: 59000 5.26491 -12.2972 0.549991 -12.8763 -34.1194 -37.2266 0.945672 -37.0155 15.7424 TIMING: 59000 CPU: 152.808, 0.00255637/step Wall: 152.808, 0.00255637/step, 3.50862 hours remaining, 204.527344 MB of memory in use. ENERGY: 59000 594.1997 1763.5019 1750.4381 97.1764 -212691.3041 18319.2489 0.0000 0.0000 34444.8040 -155721.9352 298.7232 -190166.7392 -155632.9994 297.6767 -42.9831 -14.5126 561012.5371 -4.4045 -4.3707 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES PRESSURE: 60000 -90.0398 -159.538 183.98 -159.538 152.644 -6.13563 183.981 -6.13626 -138.637 GPRESSURE: 60000 -56.0432 -133.815 228.028 -139.831 197.774 -9.30813 55.096 -32.636 -123.297 PRESSAVG: 60000 -50.9077 10.2197 -6.77502 10.2197 -4.78396 -0.115486 -6.77504 -0.115485 48.7651 GPRESSAVG: 60000 -50.7641 9.93624 -6.85964 10.6281 -5.08239 -0.373191 -6.85409 0.280073 48.8224 TIMING: 60000 CPU: 155.378, 0.00256965/step Wall: 155.378, 0.00256965/step, 3.52613 hours remaining, 204.582031 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: 60000 612.8924 1781.1629 1751.8225 98.8373 -212454.1870 18183.4482 0.0000 0.0000 34556.5849 -155469.4389 299.6926 -190026.0238 -155377.8341 298.7828 -25.3440 6.1445 560961.3769 -2.3089 -2.3414 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 ============== 183.258 LDB: ============== END OF LOAD BALANCING =============== 183.259 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 183.26 LDB: ============= START OF LOAD BALANCING ============== 183.516 LDB: Largest compute 5841 load 0.017406 is 14.6% of average load 0.118889 LDB: Average compute 0.001343 is 1.1% of average load 0.118889 LDB: TIME 183.519 LOAD: AVG 0.118889 MAX 0.1661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.504 MB LDB: TIME 183.519 LOAD: AVG 0.118889 MAX 0.1661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: TIME 183.52 LOAD: AVG 0.118889 MAX 0.1661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.504 MB LDB: ============== END OF LOAD BALANCING =============== 183.521 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 183.526 PRESSURE: 61000 -64.1249 -38.1903 222.111 -38.1906 154.403 91.9575 222.111 91.9573 -200.666 GPRESSURE: 61000 -21.0178 -60.045 172.523 -46.9921 162.881 120.54 217.516 138.17 -149.243 PRESSAVG: 61000 12.8611 19.4619 2.66884 19.462 -22.8992 16.1073 2.66888 16.1074 -19.3555 GPRESSAVG: 61000 12.8737 19.468 2.56363 19.3768 -22.7137 16.4288 2.85006 15.69 -19.5085 TIMING: 61000 CPU: 181.805, 0.026427/step Wall: 181.805, 0.026427/step, 36.2564 hours remaining, 203.246094 MB of memory in use. ENERGY: 61000 598.8407 1784.5825 1758.0687 93.7749 -212227.7116 18156.4031 0.0000 0.0000 34529.0759 -155306.9658 299.4541 -189836.0416 -155213.0265 299.0639 -36.7960 -2.4600 560106.3430 -9.7979 -9.7828 PRESSURE: 62000 -21.6173 -32.6986 125.68 -32.6977 16.7723 -122.509 125.681 -122.511 274.51 GPRESSURE: 62000 16.6926 -39.4255 140.005 24.2608 42.5629 -119.602 31.5451 -162.209 299.558 PRESSAVG: 62000 -13.3357 12.0825 4.85524 12.0825 4.26637 -1.43024 4.85521 -1.43025 5.9034 GPRESSAVG: 62000 -13.3601 12.4507 4.91856 11.9313 4.3186 -1.63804 4.83048 -1.28515 6.19529 TIMING: 62000 CPU: 184.349, 0.00254424/step Wall: 184.349, 0.00254424/step, 3.48985 hours remaining, 203.246094 MB of memory in use. ENERGY: 62000 624.9603 1785.8722 1756.5348 106.6011 -212499.7050 18427.0621 0.0000 0.0000 34226.2428 -155572.4318 296.8277 -189798.6746 -155485.8389 299.2200 89.8882 119.6045 560545.9339 -1.0553 -0.9487 PRESSURE: 63000 -249.763 -59.4574 -84.6348 -59.4576 -69.2924 17.188 -84.6353 17.1891 -19.4656 GPRESSURE: 63000 -230.293 -70.934 -149.901 -91.4164 -56.3003 134.403 -91.7145 -57.3556 44.164 PRESSAVG: 63000 12.4722 -6.05989 -1.85951 -6.05987 0.817745 12.5302 -1.85951 12.5302 -5.30249 GPRESSAVG: 63000 12.6445 -6.39225 -2.2267 -5.86835 0.829347 12.6002 -1.94744 12.2206 -5.38057 TIMING: 63000 CPU: 186.904, 0.00255519/step Wall: 186.904, 0.00255519/step, 3.50416 hours remaining, 203.246094 MB of memory in use. ENERGY: 63000 601.8530 1726.4022 1753.6655 106.4711 -212296.3317 17920.3046 0.0000 0.0000 34394.2175 -155793.4178 298.2845 -190187.6353 -155700.9811 298.1332 -112.8403 -80.8098 561772.4920 2.6625 2.6978 PRESSURE: 64000 -55.106 26.6655 -62.6035 26.6657 -185.663 31.2579 -62.6021 31.2583 22.2682 GPRESSURE: 64000 21.6444 -39.7395 -78.5942 55.2699 -154.246 91.0257 -60.0977 -17.8658 12.6471 PRESSAVG: 64000 45.7318 -16.6845 -1.56322 -16.6845 -41.885 -17.1142 -1.56322 -17.1141 -14.287 GPRESSAVG: 64000 45.5572 -16.6884 -1.26254 -16.8042 -41.9941 -17.6323 -1.88744 -16.9779 -14.0787 TIMING: 64000 CPU: 189.456, 0.00255138/step Wall: 189.456, 0.00255138/step, 3.49823 hours remaining, 203.246094 MB of memory in use. ENERGY: 64000 600.2715 1754.3710 1753.1532 101.0837 -212239.6599 18073.9543 0.0000 0.0000 34402.0320 -155554.7943 298.3523 -189956.8263 -155452.7368 298.4129 -72.8336 -39.9850 562169.5298 -3.4800 -3.5052 LDB: ============= START OF LOAD BALANCING ============== 193.482 LDB: ============== END OF LOAD BALANCING =============== 193.482 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 193.483 LDB: ============= START OF LOAD BALANCING ============== 193.74 LDB: Largest compute 5841 load 0.018785 is 15.8% of average load 0.118952 LDB: Average compute 0.001347 is 1.1% of average load 0.118952 LDB: TIME 193.744 LOAD: AVG 0.118952 MAX 0.167315 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.348 MB LDB: TIME 193.744 LOAD: AVG 0.118952 MAX 0.167315 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: TIME 193.744 LOAD: AVG 0.118952 MAX 0.167315 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: ============== END OF LOAD BALANCING =============== 193.746 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 193.75 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES PRESSURE: 65000 99.5262 103.273 -65.2962 103.273 -45.2169 47.9581 -65.2962 47.9571 190.545 GPRESSURE: 65000 154.159 150.122 -142.66 44.941 5.88718 8.00238 22.6326 43.3384 180.876 PRESSAVG: 65000 -4.4313 -1.4554 10.4802 -1.45532 -4.15358 -36.1872 10.4802 -36.1873 12.3288 GPRESSAVG: 65000 -4.49271 -1.50267 10.0458 -1.27166 -3.80076 -35.5817 11.1043 -36.3151 12.017 TIMING: 65000 CPU: 192.239, 0.00278286/step Wall: 192.239, 0.00278286/step, 3.81484 hours remaining, 203.136719 MB of memory in use. ENERGY: 65000 545.5467 1781.8296 1741.0443 88.4912 -212302.3829 18135.6354 0.0000 0.0000 34377.8674 -155631.9682 298.1427 -190009.8356 -155551.2018 298.1508 81.6182 113.6407 560717.5931 1.2480 1.2412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 66000 -311.716 13.7617 44.423 13.7638 -93.4691 244.176 44.4226 244.175 -76.7014 GPRESSURE: 66000 -244.686 -90.1097 42.8614 -22.3149 -111.969 336.733 27.8065 128.327 -35.2898 PRESSAVG: 66000 0.117394 -3.44641 -2.73863 -3.44642 4.1223 9.04049 -2.73861 9.04052 14.735 GPRESSAVG: 66000 0.228322 -3.0422 -2.47933 -3.56929 4.116 8.83597 -2.98184 9.2078 14.6938 TIMING: 66000 CPU: 194.853, 0.00261448/step Wall: 194.853, 0.00261448/step, 3.58329 hours remaining, 203.136719 MB of memory in use. ENERGY: 66000 593.7666 1756.0030 1752.7319 112.9408 -212611.9811 18233.4157 0.0000 0.0000 34368.6691 -155794.4539 298.0629 -190163.1230 -155704.1487 298.7105 -160.6288 -130.6482 561139.8545 6.3249 6.3461 PRESSURE: 67000 -72.612 178.752 103.058 178.753 -217.809 110.82 103.058 110.82 53.6871 GPRESSURE: 67000 -19.0097 131.879 22.4389 227.431 -207.668 26.4146 71.4638 107.842 92.8622 PRESSAVG: 67000 8.63623 15.5855 -26.727 15.5855 -5.25342 0.091575 -26.727 0.0915817 -8.79904 GPRESSAVG: 67000 8.69198 15.6752 -26.4572 15.7318 -5.50586 0.145674 -27.3671 -0.368822 -8.62746 TIMING: 67000 CPU: 197.404, 0.00255041/step Wall: 197.404, 0.00255041/step, 3.49478 hours remaining, 203.136719 MB of memory in use. ENERGY: 67000 609.8185 1774.5677 1763.6569 94.4825 -212819.5714 18464.6810 0.0000 0.0000 34547.4706 -155564.8942 299.6136 -190112.3648 -155473.3655 298.5696 -78.9112 -44.6051 562169.6441 -1.8054 -1.8138 PRESSURE: 68000 -315.317 47.3502 52.8855 47.3502 17.5151 93.6011 52.885 93.6011 240.453 GPRESSURE: 68000 -261.098 42.7125 83.0301 13.4626 53.7513 124.359 102.108 97.4398 259.514 PRESSAVG: 68000 30.1454 26.4031 7.61163 26.4031 -22.8467 -4.50593 7.61163 -4.50593 -20.0628 GPRESSAVG: 68000 30.1499 26.1867 7.72835 26.0102 -23.0523 -4.92597 7.76225 -4.18371 -19.9854 TIMING: 68000 CPU: 199.952, 0.00254862/step Wall: 199.952, 0.00254862/step, 3.49161 hours remaining, 203.136719 MB of memory in use. ENERGY: 68000 586.8099 1759.4939 1739.5401 105.9991 -212612.9447 18279.1790 0.0000 0.0000 34505.6138 -155636.3090 299.2506 -190141.9228 -155534.5517 298.3784 -19.1162 17.3893 561618.7338 -4.2547 -4.2959 LDB: ============= START OF LOAD BALANCING ============== 203.974 LDB: ============== END OF LOAD BALANCING =============== 203.974 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.976 LDB: ============= START OF LOAD BALANCING ============== 204.232 LDB: Largest compute 5785 load 0.017044 is 14.3% of average load 0.118795 LDB: Average compute 0.001339 is 1.1% of average load 0.118795 LDB: TIME 204.236 LOAD: AVG 0.118795 MAX 0.16572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.422 MB LDB: TIME 204.236 LOAD: AVG 0.118795 MAX 0.16572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.422 MB LDB: TIME 204.236 LOAD: AVG 0.118795 MAX 0.16572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 204.238 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 204.242 PRESSURE: 69000 221.082 -102.149 64.0824 -102.149 87.4688 54.5654 64.0825 54.5645 -171.518 GPRESSURE: 69000 234.959 -8.40495 -6.99671 -179.268 147.912 -49.236 93.811 97.1891 -152.737 PRESSAVG: 69000 42.3995 4.71631 34.7714 4.71631 11.9476 20.1539 34.7714 20.1538 -40.5 GPRESSAVG: 69000 42.115 5.16343 34.4534 4.62296 12.318 20.4624 34.4866 20.0605 -40.746 TIMING: 69000 CPU: 202.519, 0.00256697/step Wall: 202.519, 0.00256697/step, 3.51603 hours remaining, 205.375000 MB of memory in use. ENERGY: 69000 560.5858 1803.9327 1751.5334 104.9398 -212827.7746 18208.5612 0.0000 0.0000 34506.4170 -155891.8047 299.2575 -190398.2217 -155793.4821 298.0163 45.6776 76.7112 559595.9712 4.6157 4.5623 WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES PRESSURE: 70000 -116.504 -58.8863 12.7297 -58.8853 -272.331 87.9928 12.7301 87.9942 174.864 GPRESSURE: 70000 -66.0494 -114.001 -5.62172 -81.6378 -209.503 46.2573 -49.1859 114.942 166.036 PRESSAVG: 70000 -8.51894 24.0538 -15.2451 24.0537 -4.91296 10.3363 -15.2451 10.3362 23.8184 GPRESSAVG: 70000 -8.45408 23.771 -15.4143 24.4794 -5.2104 10.095 -14.7985 10.3517 23.9569 TIMING: 70000 CPU: 205.717, 0.00319784/step Wall: 205.717, 0.00319784/step, 4.37927 hours remaining, 205.460938 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: 70000 593.8003 1811.8751 1757.7786 92.8850 -212515.6504 18201.1546 0.0000 0.0000 34523.3410 -155534.8158 299.4043 -190058.1567 -155449.7963 298.6649 -71.3236 -36.5054 562684.4429 3.4622 3.4308 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 PRESSURE: 71000 208.159 131.41 -159.107 131.41 -59.248 -44.8495 -159.107 -44.8484 -230.173 GPRESSURE: 71000 235.469 155.541 -80.9488 139.895 -33.6858 -69.5947 -173.791 -28.1665 -183.159 PRESSAVG: 71000 -14.924 1.91714 21.9527 1.91714 -2.41869 17.5195 21.9527 17.5196 18.9895 GPRESSAVG: 71000 -14.7271 2.02607 22.198 1.80169 -2.6652 17.5469 21.851 17.5738 18.7729 TIMING: 71000 CPU: 208.279, 0.00256214/step Wall: 208.279, 0.00256214/step, 3.508 hours remaining, 205.460938 MB of memory in use. ENERGY: 71000 606.8750 1740.0594 1772.4956 102.8076 -212536.3776 18363.3251 0.0000 0.0000 34281.7813 -155669.0336 297.3094 -189950.8149 -155579.0040 298.5465 -27.0874 6.2083 563105.7623 0.5490 0.4602 PRESSURE: 72000 -51.9227 216.184 -182.393 216.184 115.012 -143.018 -182.393 -143.018 113.634 GPRESSURE: 72000 -30.377 244.009 -172.372 143.212 174.215 -27.1516 -147.398 -156.873 123.961 PRESSAVG: 72000 7.02772 -16.7457 9.79665 -16.7457 -17.1474 -2.41181 9.79666 -2.41178 9.4109 GPRESSAVG: 72000 6.77768 -16.3787 9.70059 -16.998 -17.2272 -2.1807 9.71209 -2.35269 9.62984 TIMING: 72000 CPU: 210.83, 0.0025511/step Wall: 210.83, 0.0025511/step, 3.49218 hours remaining, 205.460938 MB of memory in use. ENERGY: 72000 578.1242 1825.6463 1750.9768 95.6112 -212539.1249 18314.3349 0.0000 0.0000 34326.1173 -155648.3142 297.6939 -189974.4314 -155553.1100 298.5679 58.9077 89.2664 561332.1627 -0.2363 -0.2732 LDB: ============= START OF LOAD BALANCING ============== 214.853 LDB: ============== END OF LOAD BALANCING =============== 214.853 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 214.855 LDB: ============= START OF LOAD BALANCING ============== 215.11 LDB: Largest compute 5785 load 0.017988 is 15.1% of average load 0.118808 LDB: Average compute 0.001350 is 1.1% of average load 0.118808 LDB: TIME 215.114 LOAD: AVG 0.118808 MAX 0.166472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.055 MB LDB: TIME 215.114 LOAD: AVG 0.118808 MAX 0.166472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.055 MB LDB: TIME 215.114 LOAD: AVG 0.118808 MAX 0.166472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 215.116 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 215.121 PRESSURE: 73000 188.273 84.2055 91.6294 84.2054 -133.919 -62.0415 91.6289 -62.0432 66.454 GPRESSURE: 73000 228.472 48.8577 -40.4093 96.1757 -94.8736 -85.6057 56.5165 -48.9074 89.3546 PRESSAVG: 73000 -27.7061 -10.8641 6.70388 -10.8641 11.5707 -40.9759 6.7039 -40.9758 33.9507 GPRESSAVG: 73000 -28.0075 -11.1088 6.65574 -10.5348 11.9608 -40.9105 6.73865 -41.182 33.8434 TIMING: 73000 CPU: 213.396, 0.00256559/step Wall: 213.396, 0.00256559/step, 3.5113 hours remaining, 204.386719 MB of memory in use. ENERGY: 73000 596.2712 1778.6983 1739.7804 93.4688 -212668.6701 18372.9700 0.0000 0.0000 34463.9017 -155623.5797 298.8888 -190087.4814 -155523.2327 298.9983 40.2691 74.3178 559812.0099 5.9384 5.9323 PRESSURE: 74000 -75.6639 1.66059 -46.8505 1.65943 -154.095 13.7054 -46.8504 13.7068 -30.641 GPRESSURE: 74000 -19.8359 34.9334 -87.0775 -57.6041 -75.3268 43.7218 51.0093 -0.23561 -57.6101 PRESSAVG: 74000 -21.7404 -28.1666 2.82718 -28.1665 -16.982 3.29459 2.82724 3.29457 36.898 GPRESSAVG: 74000 -21.795 -28.2024 3.04451 -28.2831 -17.2539 3.31555 3.22753 3.32247 37.1073 TIMING: 74000 CPU: 215.952, 0.00255655/step Wall: 215.952, 0.00255655/step, 3.49821 hours remaining, 204.675781 MB of memory in use. ENERGY: 74000 597.7296 1753.1148 1746.8435 107.0717 -212025.1083 17997.2067 0.0000 0.0000 34363.4682 -155459.6738 298.0178 -189823.1420 -155361.5558 298.9317 -86.7998 -50.9243 560637.6004 -0.6081 -0.6472 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES PRESSURE: 75000 215.153 -46.4165 -186.916 -46.417 403.699 45.0164 -186.916 45.0149 197.737 GPRESSURE: 75000 225.122 33.6434 -170.149 -67.1129 465.649 24.1287 -182.133 67.95 221.833 PRESSAVG: 75000 -11.2641 0.507312 4.62423 0.507308 12.105 4.53718 4.62424 4.53713 -2.97451 GPRESSAVG: 75000 -11.2575 0.544204 4.78803 0.077535 12.0394 4.53129 4.24411 4.88332 -2.99182 TIMING: 75000 CPU: 218.513, 0.00256026/step Wall: 218.513, 0.00256026/step, 3.50258 hours remaining, 204.800781 MB of memory in use. ENERGY: 75000 577.7699 1742.8431 1739.1404 98.0201 -212237.1274 18551.8599 0.0000 0.0000 34357.8112 -155169.6829 297.9688 -189527.4941 -155074.6698 299.3602 272.1962 304.2012 562194.0723 -0.7112 -0.7366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 76000 -192.615 -37.6952 -127.561 -37.6941 204.676 -65.6291 -127.562 -65.6277 80.0935 GPRESSURE: 76000 -151.694 27.8594 -106.243 -82.5927 241.073 -46.1974 -141.634 -8.77102 91.0746 PRESSAVG: 76000 5.61371 11.6446 -46.6437 11.6446 -7.79906 7.06041 -46.6437 7.06047 23.0188 GPRESSAVG: 76000 5.77595 11.7581 -47.1991 11.9508 -7.94521 6.98027 -46.9936 7.09106 23.0333 TIMING: 76000 CPU: 221.075, 0.00256228/step Wall: 221.075, 0.00256228/step, 3.50463 hours remaining, 204.800781 MB of memory in use. ENERGY: 76000 620.3699 1760.9309 1725.2427 106.3509 -212603.4076 18365.4649 0.0000 0.0000 34398.1296 -155626.9188 298.3184 -190025.0484 -155540.2611 298.6059 30.7179 60.1512 560992.7626 6.9445 6.9547 LDB: ============= START OF LOAD BALANCING ============== 225.096 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 225.096 LDB: =============== DONE WITH MIGRATION ================ 225.098 LDB: ============= START OF LOAD BALANCING ============== 225.354 LDB: Largest compute 5787 load 0.017474 is 14.7% of average load 0.118880 LDB: Average compute 0.001341 is 1.1% of average load 0.118880 LDB: TIME 225.357 LOAD: AVG 0.11888 MAX 0.165689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.016 MB LDB: TIME 225.358 LOAD: AVG 0.11888 MAX 0.165689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.09 MB LDB: TIME 225.358 LOAD: AVG 0.11888 MAX 0.165689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 225.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 225.364 PRESSURE: 77000 -216.507 -96.8916 -68.7446 -96.892 -331.351 55.9458 -68.744 55.9461 -166.627 GPRESSURE: 77000 -159.808 -87.0903 -145.062 -69.5862 -255.777 17.2528 -37.5345 60.3204 -194.258 PRESSAVG: 77000 2.07968 -2.96053 18.2831 -2.96049 30.4293 -38.1425 18.2831 -38.1425 -14.0734 GPRESSAVG: 77000 1.81215 -3.17138 18.5286 -3.07466 30.6281 -38.0808 18.3508 -38.3196 -14.0173 TIMING: 77000 CPU: 223.639, 0.00256439/step Wall: 223.639, 0.00256439/step, 3.5068 hours remaining, 202.726562 MB of memory in use. ENERGY: 77000 601.5037 1772.1284 1728.9481 102.9061 -212154.2227 18049.7503 0.0000 0.0000 34439.6211 -155459.3651 298.6783 -189898.9862 -155370.0534 298.6499 -238.1616 -203.2811 563783.7482 6.1452 6.1410 PRESSURE: 78000 240.879 -29.4007 -69.4397 -29.4012 -243.711 -26.4013 -69.4407 -26.4007 -175.847 GPRESSURE: 78000 230.645 -90.9717 -42.7642 52.8081 -182.011 -1.48627 -95.084 -48.0116 -120.253 PRESSAVG: 78000 5.7345 20.16 -2.11571 20.16 17.046 -36.87 -2.11574 -36.87 -22.9529 GPRESSAVG: 78000 5.64907 20.3046 -1.63561 20.278 16.7392 -37.6244 -1.86437 -36.8752 -22.5592 TIMING: 78000 CPU: 226.184, 0.00254483/step Wall: 226.184, 0.00254483/step, 3.47935 hours remaining, 202.929688 MB of memory in use. ENERGY: 78000 598.5092 1785.2278 1721.6841 96.5272 -212501.8149 18060.7284 0.0000 0.0000 34583.0613 -155656.0768 299.9222 -190239.1382 -155562.0927 298.8400 -59.5600 -23.8734 560088.1670 -0.0575 -0.0570 PRESSURE: 79000 -33.5302 -24.8338 110.205 -24.8349 -53.8433 -51.4519 110.207 -51.4524 -8.1614 GPRESSURE: 79000 -42.1285 48.1238 145.831 -63.7361 -28.7771 -55.3465 76.218 -87.2822 78.3425 PRESSAVG: 79000 -7.81488 28.1978 -19.3791 28.1978 -0.984128 -33.4342 -19.3791 -33.4342 22.8129 GPRESSAVG: 79000 -7.58578 27.9239 -19.9359 28.5219 -0.869799 -33.1502 -18.9359 -33.1939 22.4463 TIMING: 79000 CPU: 228.734, 0.00255039/step Wall: 228.734, 0.00255039/step, 3.48624 hours remaining, 202.929688 MB of memory in use. ENERGY: 79000 599.4283 1785.3104 1735.8159 99.6062 -212178.8562 18135.4254 0.0000 0.0000 34402.8032 -155420.4666 298.3590 -189823.2698 -155335.0873 298.9845 -31.8449 2.4789 560180.0876 4.6713 4.6636 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 PRESSURE: 80000 -94.3624 -25.4817 -108.528 -25.4826 233.847 22.1919 -108.528 22.1928 88.6924 GPRESSURE: 80000 -21.5508 -104.737 -103.792 61.6332 258.448 57.8625 -132.689 -22.2419 99.475 PRESSAVG: 80000 -4.40302 -3.24046 0.809738 -3.24049 4.93877 9.11273 0.809761 9.11271 -8.55764 GPRESSAVG: 80000 -4.37453 -3.28896 1.13851 -3.47276 5.01136 9.05903 -0.0479239 8.74559 -8.52062 TIMING: 80000 CPU: 231.307, 0.00257289/step Wall: 231.307, 0.00257289/step, 3.51629 hours remaining, 202.929688 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: 80000 616.0843 1793.7216 1740.5153 109.9253 -212783.5384 18483.6881 0.0000 0.0000 34646.6430 -155392.9608 300.4737 -190039.6038 -155299.3340 298.9119 76.0588 112.1242 560085.8595 -2.6740 -2.6279 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 LDB: ============= START OF LOAD BALANCING ============== 235.332 LDB: ============== END OF LOAD BALANCING =============== 235.332 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 235.334 LDB: ============= START OF LOAD BALANCING ============== 235.588 LDB: Largest compute 5841 load 0.018114 is 15.2% of average load 0.118835 LDB: Average compute 0.001347 is 1.1% of average load 0.118835 LDB: TIME 235.592 LOAD: AVG 0.118835 MAX 0.16262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.746 MB LDB: TIME 235.592 LOAD: AVG 0.118835 MAX 0.16262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.949 MB LDB: TIME 235.592 LOAD: AVG 0.118835 MAX 0.16262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 235.594 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 235.599 PRESSURE: 81000 69.9088 13.3473 21.3176 13.3463 -32.8253 202.334 21.3167 202.335 80.5917 GPRESSURE: 81000 114.174 -36.6194 133.267 64.2457 34.0928 162.189 -16.6941 265.304 75.296 PRESSAVG: 81000 -0.252743 14.28 -40.133 14.2799 -10.4106 -11.0081 -40.133 -11.0081 8.14149 GPRESSAVG: 81000 -0.260352 14.727 -40.2206 14.0416 -10.0656 -11.1932 -39.6739 -10.4169 7.75533 TIMING: 81000 CPU: 233.874, 0.0025665/step Wall: 233.874, 0.0025665/step, 3.50684 hours remaining, 202.125000 MB of memory in use. ENERGY: 81000 573.2394 1786.7363 1747.2208 93.8274 -212361.7283 18439.4757 0.0000 0.0000 34416.9350 -155304.2937 298.4815 -189721.2287 -155215.0832 299.0459 39.2251 74.5211 564039.2713 -0.8406 -0.8569 PRESSURE: 82000 54.2446 42.3789 -35.9708 42.3788 225.02 -41.3867 -35.9698 -41.3866 -178.33 GPRESSURE: 82000 93.9943 4.92418 -80.7199 151.473 302.058 -45.7344 -45.1766 4.92579 -200.537 PRESSAVG: 82000 13.8022 7.97016 40.172 7.97017 8.45874 10.8103 40.1719 10.8103 -23.3734 GPRESSAVG: 82000 13.8785 7.32294 39.9154 8.29916 8.01266 11.3334 40.4988 10.3643 -22.9785 TIMING: 82000 CPU: 236.437, 0.00256263/step Wall: 236.437, 0.00256263/step, 3.50084 hours remaining, 202.328125 MB of memory in use. ENERGY: 82000 610.8535 1773.0023 1778.2189 92.3607 -212550.2263 18510.9183 0.0000 0.0000 34667.3564 -155117.5161 300.6533 -189784.8726 -155028.2934 299.3329 33.6446 65.1720 562392.5261 -0.3708 -0.3624 PRESSURE: 83000 -1.22908 47.3709 7.05104 47.3705 85.0319 193.598 7.05091 193.599 -151.654 GPRESSURE: 83000 39.2454 131.401 32.5297 32.6461 150.707 225.143 6.49447 118.745 -159.969 PRESSAVG: 83000 13.1229 6.86248 9.98991 6.86244 8.09282 17.5973 9.9899 17.5974 -22.382 GPRESSAVG: 83000 13.0731 6.90357 10.2292 6.5308 8.16323 17.0675 9.39319 18.0199 -22.4176 TIMING: 83000 CPU: 238.994, 0.00255705/step Wall: 238.994, 0.00255705/step, 3.4925 hours remaining, 202.328125 MB of memory in use. ENERGY: 83000 580.0809 1819.0365 1791.0487 105.4111 -212112.7520 18153.6334 0.0000 0.0000 34619.8642 -155043.6770 300.2414 -189663.5413 -154960.4265 299.6446 -22.6172 9.9944 562499.6878 -0.3888 -0.3938 PRESSURE: 84000 -420.406 123.682 163.36 123.683 -80.4073 22.8683 163.36 22.8697 -5.68932 GPRESSURE: 84000 -328.321 69.61 108.669 139.167 -114.225 -52.6338 128.865 1.03304 53.6026 PRESSAVG: 84000 25.8567 35.5671 -12.8143 35.5671 -21.3168 10.8678 -12.8143 10.8678 -4.16218 GPRESSAVG: 84000 25.91 35.5451 -13.2666 35.6903 -21.4835 11.5578 -12.327 10.7586 -4.11456 TIMING: 84000 CPU: 241.553, 0.002559/step Wall: 241.553, 0.002559/step, 3.49446 hours remaining, 202.328125 MB of memory in use. ENERGY: 84000 609.9691 1811.9856 1750.5555 107.9645 -212202.5206 18035.3268 0.0000 0.0000 34594.1793 -155292.5397 300.0187 -189886.7191 -155193.4255 299.9578 -168.8342 -129.6478 561352.4324 0.1259 0.1040 LDB: ============= START OF LOAD BALANCING ============== 245.576 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 245.576 LDB: =============== DONE WITH MIGRATION ================ 245.578 LDB: ============= START OF LOAD BALANCING ============== 245.834 LDB: Largest compute 5841 load 0.017734 is 14.9% of average load 0.118848 LDB: Average compute 0.001344 is 1.1% of average load 0.118848 LDB: TIME 245.837 LOAD: AVG 0.118848 MAX 0.163876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.891 MB LDB: TIME 245.837 LOAD: AVG 0.118848 MAX 0.163876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.094 MB LDB: TIME 245.838 LOAD: AVG 0.118848 MAX 0.163876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.094 MB LDB: ============== END OF LOAD BALANCING =============== 245.839 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 245.844 PRESSURE: 85000 0.239172 76.1872 73.7355 76.1884 -213.106 70.4154 73.7354 70.4165 147.9 GPRESSURE: 85000 7.70605 40.7566 -18.7463 119.913 -167.08 37.9185 104.59 18.3907 199.722 PRESSAVG: 85000 26.064 1.00081 -4.83827 1.00082 -10.6027 3.2857 -4.83826 3.2857 2.81853 GPRESSAVG: 85000 26.0253 1.23358 -4.67641 1.03939 -10.7973 2.49057 -5.19439 3.54385 3.14919 TIMING: 85000 CPU: 244.126, 0.00257383/step Wall: 244.126, 0.00257383/step, 3.51399 hours remaining, 203.675781 MB of memory in use. ENERGY: 85000 616.4924 1770.7736 1752.6511 108.4343 -212371.4063 18265.0334 0.0000 0.0000 34342.1185 -155515.9031 297.8327 -189858.0216 -155425.0151 299.0063 -21.6557 13.4494 561350.3546 6.0932 6.1257 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 12.8814 62.8637 -142.003 62.8633 -40.8131 -78.7944 -142.002 -78.7957 -68.286 GPRESSURE: 86000 107.755 54.7621 -147.955 -8.97376 -49.0744 -55.4087 -110.097 -70.8264 -47.1481 PRESSAVG: 86000 -26.3217 13.9748 -1.88817 13.9748 16.0022 0.615595 -1.8882 0.615543 13.7703 GPRESSAVG: 86000 -26.4394 13.7265 -2.02506 14.2228 16.2131 1.02373 -1.92687 0.367298 13.5912 TIMING: 86000 CPU: 246.985, 0.00285886/step Wall: 246.985, 0.00285886/step, 3.90235 hours remaining, 203.800781 MB of memory in use. ENERGY: 86000 610.1110 1802.2542 1732.2114 103.6628 -212305.3929 18202.8497 0.0000 0.0000 34494.2818 -155360.0220 299.1523 -189854.3038 -155267.2547 298.6913 -32.0726 3.8442 562159.4593 1.1503 1.1216 PRESSURE: 87000 -119.624 -127.005 86.7943 -127.006 1.50046 -173.11 86.7944 -173.108 -257.811 GPRESSURE: 87000 -58.7262 -26.2426 58.2049 -176.152 15.1849 -161.102 110.724 -82.0202 -228.426 PRESSAVG: 87000 8.77894 -7.00056 -2.43947 -7.00055 3.57374 -16.8137 -2.43945 -16.8137 -29.878 GPRESSAVG: 87000 9.02452 -6.0775 -2.23461 -7.7491 3.37934 -17.027 -2.48023 -16.5467 -29.8882 TIMING: 87000 CPU: 249.538, 0.00255304/step Wall: 249.538, 0.00255304/step, 3.48419 hours remaining, 203.800781 MB of memory in use. ENERGY: 87000 588.9636 1779.3182 1742.1269 95.2361 -212235.9483 18063.2546 0.0000 0.0000 34464.6248 -155502.4242 298.8951 -189967.0490 -155408.4177 298.5329 -125.3116 -90.6557 562193.9649 -5.8418 -5.8281 PRESSURE: 88000 71.379 -27.0179 -144.303 -27.0176 166.56 86.5572 -144.303 86.5555 58.4041 GPRESSURE: 88000 134.758 -55.4263 -108.947 -59.1493 214.841 13.8502 -201.499 135.33 31.6499 PRESSAVG: 88000 44.8324 7.70282 0.390802 7.70283 -22.8509 0.855376 0.390805 0.855411 -27.3135 GPRESSAVG: 88000 44.355 7.52217 0.935598 7.98133 -22.4635 1.13456 -0.177588 1.1987 -27.3896 TIMING: 88000 CPU: 252.094, 0.00255589/step Wall: 252.094, 0.00255589/step, 3.48737 hours remaining, 203.800781 MB of memory in use. ENERGY: 88000 598.0647 1814.3144 1773.0849 112.0637 -212940.4843 18483.4855 0.0000 0.0000 34191.3981 -155968.0731 296.5255 -190159.4712 -155876.4850 297.7985 98.7811 127.0831 560358.6606 -1.7773 -1.8327 LDB: ============= START OF LOAD BALANCING ============== 256.12 LDB: ============== END OF LOAD BALANCING =============== 256.121 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 256.122 LDB: ============= START OF LOAD BALANCING ============== 256.379 LDB: Largest compute 5841 load 0.018164 is 15.3% of average load 0.118968 LDB: Average compute 0.001337 is 1.1% of average load 0.118968 LDB: TIME 256.382 LOAD: AVG 0.118968 MAX 0.165367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.543 MB LDB: TIME 256.383 LOAD: AVG 0.118968 MAX 0.165367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: TIME 256.383 LOAD: AVG 0.118968 MAX 0.165367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 256.385 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 256.389 PRESSURE: 89000 -172.61 -35.3871 -39.5339 -35.3863 -136.644 64.8792 -39.534 64.8789 -220.613 GPRESSURE: 89000 -75.0353 19.4765 -73.3612 -5.71351 -109.934 0.201118 27.4058 106.388 -256.659 PRESSAVG: 89000 38.6078 14.7864 -6.62179 14.7864 -10.6322 5.17885 -6.62178 5.17888 -25.6101 GPRESSAVG: 89000 38.786 14.6564 -7.53675 14.6709 -10.8161 5.14678 -5.82697 5.04822 -25.5925 TIMING: 89000 CPU: 254.669, 0.00257506/step Wall: 254.669, 0.00257506/step, 3.51281 hours remaining, 203.988281 MB of memory in use. ENERGY: 89000 602.0409 1759.3248 1743.2342 102.6847 -212512.4627 17904.6399 0.0000 0.0000 34431.1803 -155969.3580 298.6051 -190400.5383 -155874.9514 297.7795 -176.6222 -147.2095 560051.9607 0.7885 0.7925 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 90000 -67.9652 49.2513 152.921 49.2504 174.929 232.863 152.922 232.861 -167.925 GPRESSURE: 90000 -34.393 37.4731 104.826 64.5112 189.456 127.098 19.0665 193.585 -127.856 PRESSAVG: 90000 -5.87823 7.95177 6.17842 7.95178 -15.837 -4.52982 6.17842 -4.52984 13.4592 GPRESSAVG: 90000 -5.9774 8.24426 6.49111 7.92749 -15.7317 -4.61773 5.83575 -4.67692 13.3226 TIMING: 90000 CPU: 257.237, 0.00256747/step Wall: 257.237, 0.00256747/step, 3.50175 hours remaining, 204.191406 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: 90000 583.4086 1766.9530 1757.9511 96.5167 -212714.3592 18250.2179 0.0000 0.0000 34333.5611 -155925.7508 297.7584 -190259.3119 -155828.3849 297.5022 -20.3204 9.0693 562600.2409 -2.7520 -2.7955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 PRESSURE: 91000 -290.376 173.424 150.509 173.424 -150.943 -33.8867 150.507 -33.8874 -295.753 GPRESSURE: 91000 -281.423 167.082 167.837 148.992 -138.91 -66.9577 98.4369 -24.507 -216.433 PRESSAVG: 91000 -2.85885 6.22922 -18.1269 6.22928 15.9587 -7.24328 -18.1269 -7.24329 9.99666 GPRESSAVG: 91000 -2.87762 5.78885 -17.8883 6.7804 15.7054 -7.1619 -18.1849 -7.4056 10.06 TIMING: 91000 CPU: 259.811, 0.00257449/step Wall: 259.811, 0.00257449/step, 3.5106 hours remaining, 204.191406 MB of memory in use. ENERGY: 91000 618.0570 1724.1469 1769.4303 101.3271 -212074.1768 17908.0306 0.0000 0.0000 34394.6506 -155558.5343 298.2882 -189953.1849 -155464.9865 297.8459 -245.6905 -212.2553 561472.2571 7.6988 7.6293 PRESSURE: 92000 -120.697 -9.32786 72.5408 -9.32731 26.058 95.4342 72.5403 95.4357 -47.2842 GPRESSURE: 92000 -95.4883 13.3391 34.3061 -58.8231 53.0833 81.7691 18.1468 189.416 5.06382 PRESSAVG: 92000 -7.97606 25.4453 10.0112 25.4453 -2.82041 23.4488 10.0113 23.4487 2.10374 GPRESSAVG: 92000 -7.69262 25.9528 9.34589 25.3027 -3.11978 23.6618 9.94918 23.4495 2.01432 TIMING: 92000 CPU: 262.368, 0.00255654/step Wall: 262.368, 0.00255654/step, 3.48542 hours remaining, 204.191406 MB of memory in use. ENERGY: 92000 597.2700 1761.7402 1785.1101 98.5693 -212564.4681 18298.7944 0.0000 0.0000 34321.0976 -155701.8865 297.6504 -190022.9840 -155604.5572 298.1626 -47.3078 -12.4471 561296.0596 -2.8976 -2.9327 LDB: ============= START OF LOAD BALANCING ============== 266.39 LDB: ============== END OF LOAD BALANCING =============== 266.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 266.392 LDB: ============= START OF LOAD BALANCING ============== 266.647 LDB: Largest compute 5841 load 0.018398 is 15.5% of average load 0.118879 LDB: Average compute 0.001344 is 1.1% of average load 0.118879 LDB: TIME 266.651 LOAD: AVG 0.118879 MAX 0.163878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.188 MB LDB: TIME 266.651 LOAD: AVG 0.118879 MAX 0.163878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.254 MB LDB: TIME 266.651 LOAD: AVG 0.118879 MAX 0.163878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.254 MB LDB: ============== END OF LOAD BALANCING =============== 266.653 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 266.658 PRESSURE: 93000 -108.925 -200.842 85.0991 -200.842 -132.715 -106.777 85.099 -106.778 -163.37 GPRESSURE: 93000 -95.4793 -161.063 68.9996 -150.322 -62.9415 -28.0964 63.5919 -131.57 -159.507 PRESSAVG: 93000 5.31364 28.6514 -12.3598 28.6514 18.0462 -14.3737 -12.3598 -14.3736 -26.3515 GPRESSAVG: 93000 5.09573 28.2412 -12.7163 28.9353 18.4419 -14.4772 -12.2197 -14.244 -26.4787 TIMING: 93000 CPU: 264.936, 0.00256853/step Wall: 264.936, 0.00256853/step, 3.50104 hours remaining, 204.574219 MB of memory in use. ENERGY: 93000 598.8425 1779.6489 1746.3612 90.4779 -212569.7722 18292.4324 0.0000 0.0000 34528.0610 -155533.9483 299.4453 -190062.0093 -155440.1229 298.5329 -135.0033 -105.9759 563408.0488 -0.9972 -0.9804 PRESSURE: 94000 131.776 -252.991 -197.685 -252.99 38.2349 -27.2516 -197.685 -27.2522 206.026 GPRESSURE: 94000 167.66 -232.291 -95.4295 -238.757 64.3187 15.1321 -198.11 -102.194 237.27 PRESSAVG: 94000 18.3888 -21.6979 -11.007 -21.6979 -1.32744 12.5436 -11.007 12.5436 -19.9471 GPRESSAVG: 94000 18.3682 -21.7685 -9.93022 -21.6384 -1.44504 12.8437 -11.3791 12.0318 -19.8795 TIMING: 94000 CPU: 267.494, 0.00255785/step Wall: 267.494, 0.00255785/step, 3.48579 hours remaining, 204.574219 MB of memory in use. ENERGY: 94000 564.9923 1800.6577 1738.5822 97.0354 -212403.2655 18517.7614 0.0000 0.0000 34391.1771 -155293.0594 298.2581 -189684.2365 -155194.0922 298.3813 125.3456 156.4161 563199.8477 -0.9619 -0.9855 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES PRESSURE: 95000 -182.91 -65.0979 102.346 -65.0992 -242.778 104.949 102.347 104.949 77.231 GPRESSURE: 95000 -185.143 -118.984 118.351 -33.425 -157.767 92.7043 54.2791 75.3769 96.363 PRESSAVG: 95000 -16.6896 -14.6755 -41.9494 -14.6755 2.37201 19.4886 -41.9495 19.4886 22.8404 GPRESSAVG: 95000 -16.6789 -14.1939 -42.3943 -14.8053 2.49842 19.2331 -41.904 19.7953 22.7995 TIMING: 95000 CPU: 270.063, 0.00256863/step Wall: 270.063, 0.00256863/step, 3.49976 hours remaining, 204.574219 MB of memory in use. ENERGY: 95000 636.1301 1798.6313 1719.3757 97.4929 -212214.8307 18214.4918 0.0000 0.0000 34552.7839 -155195.9250 299.6597 -189748.7089 -155105.5687 299.2936 -116.1524 -82.1823 563637.7255 2.8409 2.8730 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96000 -237.426 -89.0328 -112.952 -89.033 -276.967 -34.2777 -112.952 -34.2798 -374.946 GPRESSURE: 96000 -204.397 -34.2295 -15.7973 -78.44 -255.528 113.51 -136.064 -49.7687 -337.549 PRESSAVG: 96000 -58.2411 15.6779 -13.1641 15.6779 24.462 -7.2809 -13.1642 -7.28087 27.2777 GPRESSAVG: 96000 -58.5213 15.4636 -13.0088 15.4021 24.5343 -6.99745 -13.2762 -7.45515 27.4568 TIMING: 96000 CPU: 272.626, 0.00256334/step Wall: 272.626, 0.00256334/step, 3.49184 hours remaining, 204.574219 MB of memory in use. ENERGY: 96000 632.4800 1707.5781 1732.5801 90.9452 -212216.6260 18053.6225 0.0000 0.0000 34543.3265 -155456.0935 299.5776 -189999.4200 -155359.6173 299.4855 -296.4464 -265.8246 564084.0188 -2.1671 -2.1768 LDB: ============= START OF LOAD BALANCING ============== 276.645 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 276.645 LDB: =============== DONE WITH MIGRATION ================ 276.647 LDB: ============= START OF LOAD BALANCING ============== 276.902 LDB: Largest compute 5841 load 0.018378 is 15.5% of average load 0.118870 LDB: Average compute 0.001343 is 1.1% of average load 0.118870 LDB: TIME 276.905 LOAD: AVG 0.11887 MAX 0.162847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.383 MB LDB: TIME 276.906 LOAD: AVG 0.11887 MAX 0.162847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.383 MB LDB: TIME 276.906 LOAD: AVG 0.11887 MAX 0.162847 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.383 MB LDB: ============== END OF LOAD BALANCING =============== 276.908 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 276.912 PRESSURE: 97000 -40.4461 11.1858 -124.104 11.1854 23.1551 -48.6179 -124.105 -48.616 -155.644 GPRESSURE: 97000 -25.9767 46.2023 -16.2344 -24.9054 18.157 0.103507 -27.2411 -128.453 -69.941 PRESSAVG: 97000 -18.6725 -1.93842 -12.464 -1.93842 16.1217 -1.01197 -12.464 -1.01198 7.36629 GPRESSAVG: 97000 -18.4544 -1.8928 -12.445 -1.88327 15.8843 -1.15669 -12.4463 -0.995377 7.40763 TIMING: 97000 CPU: 275.189, 0.00256329/step Wall: 275.189, 0.00256329/step, 3.49106 hours remaining, 205.210938 MB of memory in use. ENERGY: 97000 597.1836 1797.7736 1746.9050 99.3310 -212510.5928 18300.4623 0.0000 0.0000 34545.5946 -155423.3427 299.5973 -189968.9373 -155325.5806 299.3387 -57.6450 -25.9202 562932.4357 1.6052 1.6125 PRESSURE: 98000 -166.484 -197.361 37.8151 -197.362 -275.374 24.9523 37.8143 24.9546 47.3566 GPRESSURE: 98000 -155.747 -179.588 -9.65462 -145.898 -234.605 59.6607 51.7238 8.76035 99.7509 PRESSAVG: 98000 9.76223 14.3013 -24.42 14.3013 -18.8605 12.9778 -24.42 12.9778 9.59053 GPRESSAVG: 98000 9.84994 14.584 -24.349 14.1049 -18.6215 12.9866 -24.3565 13.399 9.29807 TIMING: 98000 CPU: 277.746, 0.0025569/step Wall: 277.746, 0.0025569/step, 3.48165 hours remaining, 205.414062 MB of memory in use. ENERGY: 98000 628.4435 1808.2413 1742.9688 104.2963 -212694.6221 18295.1859 0.0000 0.0000 34697.2390 -155418.2474 300.9125 -190115.4864 -155332.3608 298.8702 -131.5004 -96.8671 561724.5128 0.1641 0.1755 PRESSURE: 99000 -172.064 155.047 13.3941 155.048 81.7883 70.6298 13.3952 70.6311 132.914 GPRESSURE: 99000 -152.37 157.151 88.6003 131.863 108.132 57.4462 6.77969 58.4865 178.799 PRESSAVG: 99000 -4.35253 16.0402 12.2862 16.0402 -27.2284 -15.3778 12.2862 -15.3778 36.8839 GPRESSAVG: 99000 -4.44977 15.7621 11.9528 16.4358 -27.2534 -15.0857 12.4975 -15.6925 36.7936 TIMING: 99000 CPU: 280.304, 0.00255807/step Wall: 280.304, 0.00255807/step, 3.48253 hours remaining, 205.414062 MB of memory in use. ENERGY: 99000 628.6364 1792.6662 1761.4283 110.7806 -212555.1129 18227.7344 0.0000 0.0000 34318.2792 -155715.5877 297.6259 -190033.8669 -155620.0169 298.4611 14.2125 44.8536 560453.5097 1.7676 1.6968 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 27.1281 97.4225 -59.3732 97.4224 87.4807 66.7874 -59.3724 66.787 -54.301 GPRESSURE: 100000 71.2121 135.278 -123.556 78.789 89.5668 219.221 -31.1159 -47.424 -7.57365 PRESSAVG: 100000 -57.7622 -6.69877 -2.13462 -6.69878 33.59 18.147 -2.13461 18.1471 41.491 GPRESSAVG: 100000 -57.4337 -6.83088 -1.79967 -6.16098 33.4413 18.3374 -2.61238 17.841 41.5802 TIMING: 100000 CPU: 282.933, 0.00262827/step Wall: 282.933, 0.00262827/step, 3.57737 hours remaining, 205.414062 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: 100000 619.0448 1768.5738 1760.5395 99.8822 -212865.3747 18255.7906 0.0000 0.0000 34577.6238 -155783.9201 299.8751 -190361.5438 -155690.2707 298.0948 20.1026 51.0684 560102.1338 5.7730 5.8626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 LDB: ============= START OF LOAD BALANCING ============== 286.957 LDB: ============== END OF LOAD BALANCING =============== 286.957 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 286.959 LDB: ============= START OF LOAD BALANCING ============== 287.215 LDB: Largest compute 5785 load 0.019578 is 16.5% of average load 0.118879 LDB: Average compute 0.001351 is 1.1% of average load 0.118879 LDB: TIME 287.219 LOAD: AVG 0.118879 MAX 0.162178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.543 MB LDB: TIME 287.219 LOAD: AVG 0.118879 MAX 0.162178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.543 MB LDB: TIME 287.219 LOAD: AVG 0.118879 MAX 0.162178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.543 MB LDB: ============== END OF LOAD BALANCING =============== 287.221 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 287.225 PRESSURE: 101000 -253.655 25.1949 -41.7555 25.1946 78.4633 -21.1886 -41.7569 -21.1884 -39.268 GPRESSURE: 101000 -222.58 12.8957 -142.5 11.0126 163.427 22.8893 -69.5662 6.74314 -47.904 PRESSAVG: 101000 0.218401 -11.4361 -18.3837 -11.4361 -13.9008 2.46766 -18.3837 2.46762 11.4232 GPRESSAVG: 101000 0.434145 -11.196 -18.3383 -11.9042 -14.0899 2.14446 -18.4709 2.96404 11.4489 TIMING: 101000 CPU: 285.507, 0.00257414/step Wall: 285.507, 0.00257414/step, 3.50298 hours remaining, 205.355469 MB of memory in use. ENERGY: 101000 619.3962 1795.5878 1750.7528 109.3528 -212517.0991 18196.3580 0.0000 0.0000 34427.4008 -155618.2509 298.5723 -190045.6517 -155526.5389 298.2268 -71.4867 -35.6858 561116.5692 -0.7531 -0.7356 PRESSURE: 102000 -176.929 -154.084 -103.236 -154.083 -78.9863 4.05044 -103.237 4.05066 90.5365 GPRESSURE: 102000 -144.053 -128.35 -104.281 -116.309 -55.0433 -145.995 -39.6605 105.821 129.373 PRESSAVG: 102000 27.311 2.38201 -16.4896 2.38199 -54.2798 3.75632 -16.4896 3.75635 18.7443 GPRESSAVG: 102000 27.3805 2.35254 -16.2811 2.08741 -54.1604 4.09814 -16.5937 3.13231 18.4728 TIMING: 102000 CPU: 288.062, 0.00255478/step Wall: 288.062, 0.00255478/step, 3.47592 hours remaining, 205.558594 MB of memory in use. ENERGY: 102000 636.2481 1785.7097 1770.8127 115.4714 -212485.7416 18331.5454 0.0000 0.0000 34468.3322 -155377.6223 298.9273 -189845.9544 -155282.7814 298.7002 -55.1264 -23.2412 562444.6829 -2.7415 -2.7690 PRESSURE: 103000 107.488 -74.1969 -16.8997 -74.1964 75.8385 -177.944 -16.9009 -177.946 57.4552 GPRESSURE: 103000 124.601 -17.6931 0.598328 -168.098 86.3407 -184.134 -41.9764 -146.772 146.424 PRESSAVG: 103000 1.80212 43.397 0.0258888 43.397 18.6061 14.4469 0.0259117 14.4469 -13.9879 GPRESSAVG: 103000 1.62898 43.1701 -0.352579 43.6834 18.2142 14.5056 0.330931 14.3629 -13.5789 TIMING: 103000 CPU: 290.613, 0.00255159/step Wall: 290.613, 0.00255159/step, 3.47087 hours remaining, 205.558594 MB of memory in use. ENERGY: 103000 587.5026 1803.3833 1746.4676 101.6744 -212779.6444 18506.8641 0.0000 0.0000 34636.4678 -155397.2845 300.3854 -190033.7523 -155303.8223 298.9017 80.2607 119.1219 562295.0736 2.1401 2.0881 PRESSURE: 104000 -88.9956 51.5215 -144.258 51.5221 -194.258 12.0427 -144.257 12.0429 -16.5769 GPRESSURE: 104000 -105.79 58.3126 -92.3407 25.7403 -85.7296 44.449 -128.06 8.91999 1.52385 PRESSAVG: 104000 19.9463 -3.61149 -15.6139 -3.61149 8.65342 0.360304 -15.6138 0.360365 -21.4835 GPRESSAVG: 104000 19.7657 -3.41891 -15.3811 -3.44848 8.98761 -0.00323505 -15.4814 0.733821 -21.5517 TIMING: 104000 CPU: 293.164, 0.00255078/step Wall: 293.164, 0.00255078/step, 3.46906 hours remaining, 205.558594 MB of memory in use. ENERGY: 104000 598.9843 1837.6120 1742.4881 108.9451 -212139.0049 18173.2152 0.0000 0.0000 34678.7758 -154998.9843 300.7523 -189677.7601 -154913.1253 299.8514 -99.9436 -63.3317 561883.7442 2.3721 2.4006 LDB: ============= START OF LOAD BALANCING ============== 297.186 LDB: ============== END OF LOAD BALANCING =============== 297.186 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.187 LDB: ============= START OF LOAD BALANCING ============== 297.443 LDB: Largest compute 5785 load 0.017856 is 15.0% of average load 0.118895 LDB: Average compute 0.001346 is 1.1% of average load 0.118895 LDB: TIME 297.447 LOAD: AVG 0.118895 MAX 0.166037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.281 MB LDB: TIME 297.447 LOAD: AVG 0.118895 MAX 0.166037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: TIME 297.447 LOAD: AVG 0.118895 MAX 0.166037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 297.449 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 297.453 PRESSURE: 105000 -360.593 -118.391 -53.074 -118.391 60.223 93.542 -53.0726 93.5423 329.742 GPRESSURE: 105000 -307.545 -79.5312 -94.4531 -227.421 73.5118 162.702 0.947493 93.5705 355.93 PRESSAVG: 105000 -6.06016 22.7385 27.1161 22.7385 7.60702 -3.21863 27.1161 -3.2186 9.03446 GPRESSAVG: 105000 -5.72181 22.5554 27.5561 22.7014 7.44549 -3.10482 27.3738 -3.40623 8.72897 TIMING: 105000 CPU: 295.733, 0.00256931/step Wall: 295.733, 0.00256931/step, 3.49355 hours remaining, 205.285156 MB of memory in use. ENERGY: 105000 624.5009 1766.2747 1775.6620 106.4094 -212099.7940 18151.9010 0.0000 0.0000 34530.3728 -155144.6733 299.4653 -189675.0461 -155056.7129 300.0236 9.7907 40.6322 563355.9141 3.5271 3.4842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 105000 WRITING COORDINATES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 106000 -152.226 -38.9051 163.328 -38.9058 79.4414 25.3879 163.328 25.3898 -108.971 GPRESSURE: 106000 -118.03 -68.1515 250.305 -2.58931 127.146 140.039 38.6541 -91.2189 -94.172 PRESSAVG: 106000 22.7002 4.76891 -2.41083 4.7689 -14.9634 -20.4721 -2.41084 -20.4721 -2.39231 GPRESSAVG: 106000 22.3525 4.9698 -2.68526 4.34595 -14.679 -20.6364 -2.50829 -20.468 -2.03845 TIMING: 106000 CPU: 298.436, 0.0027029/step Wall: 298.436, 0.0027029/step, 3.67444 hours remaining, 205.355469 MB of memory in use. ENERGY: 106000 601.7389 1786.4889 1734.9681 109.5709 -212141.3250 18167.9995 0.0000 0.0000 34487.8194 -155252.7393 299.0963 -189740.5587 -155150.9007 299.9161 -60.5852 -28.3518 562533.2718 1.7815 1.8783 PRESSURE: 107000 -70.7657 -62.7435 -25.9497 -62.7434 -76.7467 -13.9371 -25.9493 -13.9364 19.3394 GPRESSURE: 107000 -7.7305 -31.1394 5.65258 -113.72 -50.1919 -46.6128 -20.2767 -60.0349 28.1078 PRESSAVG: 107000 -28.7803 -17.7646 8.95053 -17.7646 -22.0447 -8.45002 8.95054 -8.45003 43.8258 GPRESSAVG: 107000 -28.4764 -17.7674 8.43493 -17.6025 -22.2252 -8.40274 8.8336 -8.54464 43.6101 TIMING: 107000 CPU: 300.988, 0.00255136/step Wall: 300.988, 0.00255136/step, 3.46773 hours remaining, 205.355469 MB of memory in use. ENERGY: 107000 609.1281 1731.1093 1740.0853 105.8753 -212328.3814 18251.3122 0.0000 0.0000 34518.7711 -155372.1001 299.3647 -189890.8712 -155277.3658 298.5949 -42.7243 -9.9382 562170.0661 -2.3331 -2.3638 PRESSURE: 108000 -64.3895 31.3767 118.579 31.3776 0.655139 -37.7302 118.578 -37.7296 -47.7983 GPRESSURE: 108000 -64.0791 43.3759 72.3012 43.4339 35.8837 -5.26997 97.384 -52.2829 19.1617 PRESSAVG: 108000 10.3079 6.69479 -6.05204 6.69475 -12.6249 2.39981 -6.05203 2.39981 6.70601 GPRESSAVG: 108000 10.2378 6.89745 -5.86074 6.4564 -12.4 2.67966 -5.66953 2.38764 6.75149 TIMING: 108000 CPU: 303.539, 0.00255198/step Wall: 303.539, 0.00255198/step, 3.46786 hours remaining, 205.355469 MB of memory in use. ENERGY: 108000 615.7586 1804.2760 1758.0850 94.5520 -212203.7333 18085.1840 0.0000 0.0000 34443.5989 -155402.2788 298.7128 -189845.8777 -155303.6863 298.7118 -37.1776 -3.0113 561422.2565 1.4630 1.5298 LDB: ============= START OF LOAD BALANCING ============== 307.559 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 307.559 LDB: =============== DONE WITH MIGRATION ================ 307.56 LDB: ============= START OF LOAD BALANCING ============== 307.815 LDB: Largest compute 5785 load 0.017866 is 15.0% of average load 0.118874 LDB: Average compute 0.001345 is 1.1% of average load 0.118874 LDB: TIME 307.819 LOAD: AVG 0.118874 MAX 0.166733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.598 MB LDB: TIME 307.819 LOAD: AVG 0.118874 MAX 0.166733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: TIME 307.819 LOAD: AVG 0.118874 MAX 0.166733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.801 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 307.821 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 307.826 PRESSURE: 109000 -27.0403 172.497 -64.329 172.497 -127.209 35.415 -64.3299 35.4165 118.372 GPRESSURE: 109000 -16.7795 177.545 -33.4161 52.2642 -36.6507 42.1556 -33.8169 20.6424 128.43 PRESSAVG: 109000 1.43523 6.23954 -8.94106 6.23957 -2.5651 10.7287 -8.94108 10.7286 17.384 GPRESSAVG: 109000 1.4507 5.34816 -8.81855 6.62847 -2.678 10.6205 -9.23477 10.82 17.1809 TIMING: 109000 CPU: 306.1, 0.002561/step Wall: 306.1, 0.002561/step, 3.47941 hours remaining, 203.863281 MB of memory in use. ENERGY: 109000 618.2611 1786.3446 1740.9368 95.6163 -212102.0933 18184.0806 0.0000 0.0000 34555.2635 -155121.5906 299.6812 -189676.8540 -155030.1843 299.8514 -11.9589 24.9998 561689.7229 5.4180 5.3179 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 -259.882 39.6302 -35.4085 39.6303 -205.535 12.6961 -35.4091 12.6958 -78.2504 GPRESSURE: 110000 -264.779 -19.6865 -1.3192 132.278 -102.468 -48.3311 -16.5418 -22.4239 -76.681 PRESSAVG: 110000 -11.5226 18.5178 -28.0438 18.5178 2.76692 10.7483 -28.0438 10.7483 5.05066 GPRESSAVG: 110000 -11.6845 18.819 -27.7979 18.2293 2.68861 10.9597 -27.8707 10.7069 5.27523 TIMING: 110000 CPU: 308.668, 0.00256767/step Wall: 308.668, 0.00256767/step, 3.48776 hours remaining, 203.886719 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: 110000 628.4281 1818.9767 1758.1279 89.6368 -211919.7361 17959.3486 0.0000 0.0000 34616.9131 -155048.3049 300.2158 -189665.2180 -154954.4006 299.7317 -181.2222 -147.9759 562477.3262 -1.2350 -1.2402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 PRESSURE: 111000 12.2098 158.069 56.1613 158.068 -83.1261 -55.7704 56.1612 -55.7703 -61.7272 GPRESSURE: 111000 15.7675 101.114 75.1794 184.027 -34.2282 -11.3243 40.9778 -64.1677 -6.38178 PRESSAVG: 111000 25.1248 -0.0225877 37.1432 -0.0225836 3.09583 31.3165 37.1432 31.3164 -22.7562 GPRESSAVG: 111000 24.9974 0.228497 37.0464 -0.297517 3.10532 30.9302 36.9182 31.1539 -22.7961 TIMING: 111000 CPU: 311.221, 0.00255302/step Wall: 311.221, 0.00255302/step, 3.46714 hours remaining, 203.886719 MB of memory in use. ENERGY: 111000 595.8282 1779.8322 1758.4067 94.8657 -212249.9722 18225.9131 0.0000 0.0000 34629.7532 -155165.3730 300.3272 -189795.1262 -155081.6698 299.9881 -44.2145 -8.2808 561719.0932 1.8215 1.7689 PRESSURE: 112000 -52.7222 -75.3684 51.8914 -75.3687 83.4327 -40.6561 51.8906 -40.6578 33.3955 GPRESSURE: 112000 -2.98954 -90.8887 162.38 -88.2764 93.7573 -132.89 -15.4244 37.3291 79.2721 PRESSAVG: 112000 31.739 24.4153 0.70442 24.4153 11.1369 24.3435 0.704381 24.3435 -25.314 GPRESSAVG: 112000 31.7395 23.9334 0.586661 24.5885 11.1766 24.2664 0.6516 24.4568 -25.3688 TIMING: 112000 CPU: 313.767, 0.00254603/step Wall: 313.767, 0.00254603/step, 3.45694 hours remaining, 203.886719 MB of memory in use. ENERGY: 112000 632.3337 1824.7486 1748.8289 103.1135 -212089.6169 18218.6818 0.0000 0.0000 34581.5210 -154980.3893 299.9089 -189561.9104 -154882.3277 300.0178 21.3687 56.6800 561714.7137 5.8540 5.8491 LDB: ============= START OF LOAD BALANCING ============== 317.788 LDB: ============== END OF LOAD BALANCING =============== 317.788 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 317.789 LDB: ============= START OF LOAD BALANCING ============== 318.045 LDB: Largest compute 5785 load 0.018372 is 15.5% of average load 0.118827 LDB: Average compute 0.001344 is 1.1% of average load 0.118827 LDB: TIME 318.048 LOAD: AVG 0.118827 MAX 0.163607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.805 MB LDB: TIME 318.049 LOAD: AVG 0.118827 MAX 0.163607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.848 MB LDB: TIME 318.049 LOAD: AVG 0.118827 MAX 0.163607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.848 MB LDB: ============== END OF LOAD BALANCING =============== 318.051 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 318.056 PRESSURE: 113000 12.702 155.856 0.431044 155.857 189.139 38.95 0.431385 38.9487 267.547 GPRESSURE: 113000 113.398 202.898 -89.432 162.879 157.444 7.17921 0.343424 26.2895 294.579 PRESSAVG: 113000 -19.5432 -3.65265 3.87165 -3.65263 21.9446 14.3924 3.87165 14.3923 -3.89965 GPRESSAVG: 113000 -19.3691 -3.38699 4.00233 -3.64499 21.6057 14.1253 3.38616 14.272 -3.74016 TIMING: 113000 CPU: 316.332, 0.00256518/step Wall: 316.332, 0.00256518/step, 3.48223 hours remaining, 204.906250 MB of memory in use. ENERGY: 113000 606.3537 1815.8635 1747.2925 110.5130 -212167.6877 18405.1253 0.0000 0.0000 34703.5044 -154779.0354 300.9668 -189482.5398 -154680.0946 300.1481 156.4627 188.4735 560542.3233 -0.4994 -0.5012 PRESSURE: 114000 -101.104 -20.1786 -12.2704 -20.179 -117.794 139.282 -12.2712 139.284 22.2985 GPRESSURE: 114000 -73.7687 -8.07626 13.1887 -73.2612 -113.249 98.2966 -11.5061 97.15 82.2823 PRESSAVG: 114000 11.4942 7.13352 11.3557 7.13353 -27.8819 -17.664 11.3557 -17.664 -0.705816 GPRESSAVG: 114000 11.3494 7.30912 11.3085 7.18519 -27.892 -17.8233 11.4716 -17.2864 -0.712872 TIMING: 114000 CPU: 318.887, 0.00255495/step Wall: 318.887, 0.00255495/step, 3.46764 hours remaining, 205.066406 MB of memory in use. ENERGY: 114000 628.2054 1810.3692 1748.6282 97.6707 -212082.4612 18159.9170 0.0000 0.0000 34356.5473 -155281.1234 297.9578 -189637.6708 -155188.6157 300.1038 -65.5330 -34.9116 561190.1599 -5.6978 -5.7518 PRESSURE: 115000 0.90867 64.7838 -54.5412 64.7843 37.6769 63.1934 -54.5406 63.1936 -348.07 GPRESSURE: 115000 38.7459 32.8619 -3.52202 45.0265 76.7963 86.4415 -112.282 35.6619 -330.161 PRESSAVG: 115000 17.4667 -18.5645 -8.77365 -18.5645 -3.68921 -8.78258 -8.77365 -8.78256 -27.5783 GPRESSAVG: 115000 17.3865 -18.8044 -8.93052 -18.8606 -3.44655 -8.22019 -8.75842 -8.70959 -27.7007 TIMING: 115000 CPU: 321.448, 0.00256071/step Wall: 321.448, 0.00256071/step, 3.47474 hours remaining, 205.078125 MB of memory in use. ENERGY: 115000 652.0621 1726.3007 1752.4984 97.8798 -211912.1886 18162.2003 0.0000 0.0000 34472.2244 -155049.0228 298.9610 -189521.2472 -154956.8316 299.9110 -103.1614 -71.5396 561084.3507 -4.6003 -4.5869 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 -174.262 -33.4653 -35.1145 -33.4653 -61.812 -70.6214 -35.1147 -70.6212 -435.503 GPRESSURE: 116000 -134.602 -58.7206 -88.8485 73.7737 -56.7135 -50.6606 -9.97472 -79.0512 -387.876 PRESSAVG: 116000 -0.507592 18.2547 -1.16813 18.2547 0.670083 3.62455 -1.1681 3.62455 13.477 GPRESSAVG: 116000 -0.529759 18.3395 -1.69606 18.7214 0.36993 3.11268 -1.37259 3.68922 13.7505 TIMING: 116000 CPU: 324.079, 0.00263056/step Wall: 324.079, 0.00263056/step, 3.5688 hours remaining, 205.078125 MB of memory in use. ENERGY: 116000 608.4480 1786.4521 1770.7831 104.1578 -211671.3334 17790.2639 0.0000 0.0000 34449.9169 -155161.3117 298.7675 -189611.2286 -155065.8242 299.9548 -223.8592 -193.0636 561833.6662 4.5465 4.5302 LDB: ============= START OF LOAD BALANCING ============== 328.103 LDB: ============== END OF LOAD BALANCING =============== 328.103 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 328.105 LDB: ============= START OF LOAD BALANCING ============== 328.362 LDB: Largest compute 5785 load 0.018212 is 15.3% of average load 0.118830 LDB: Average compute 0.001341 is 1.1% of average load 0.118830 LDB: TIME 328.366 LOAD: AVG 0.11883 MAX 0.168235 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.621 MB LDB: TIME 328.366 LOAD: AVG 0.11883 MAX 0.168235 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.758 MB LDB: TIME 328.366 LOAD: AVG 0.11883 MAX 0.168235 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.758 MB LDB: ============== END OF LOAD BALANCING =============== 328.368 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 328.372 PRESSURE: 117000 -277.532 80.3445 -103.043 80.344 -153.887 52.1465 -103.043 52.1477 -41.2437 GPRESSURE: 117000 -250.498 36.787 -182.805 178.258 -70.0556 89.3419 -122.315 43.9499 -46.9442 PRESSAVG: 117000 13.2019 49.7262 -4.7092 49.7262 21.1443 9.76276 -4.70918 9.7628 -10.5348 GPRESSAVG: 117000 13.231 49.4315 -4.27837 49.9982 21.2596 9.87348 -4.40684 9.86458 -10.656 TIMING: 117000 CPU: 326.653, 0.00257453/step Wall: 326.653, 0.00257453/step, 3.49206 hours remaining, 205.746094 MB of memory in use. ENERGY: 117000 611.3249 1775.4417 1735.9399 100.4358 -212044.2307 17979.4028 0.0000 0.0000 34501.7850 -155339.9005 299.2174 -189841.6855 -155251.2051 299.7396 -157.5545 -122.4994 563398.2267 7.9371 7.9449 PRESSURE: 118000 43.8082 43.7044 92.3423 43.7044 204.637 -95.2064 92.3428 -95.2057 124.137 GPRESSURE: 118000 88.0338 35.4625 80.514 26.1802 261.652 -116.54 33.3196 -101.35 117.277 PRESSAVG: 118000 -7.89262 -14.8156 0.720168 -14.8156 31.6125 -7.23601 0.720154 -7.23602 -28.7849 GPRESSAVG: 118000 -8.07633 -14.7492 0.530219 -15.1486 31.7874 -6.88397 0.656298 -7.79677 -28.5979 TIMING: 118000 CPU: 329.209, 0.00255552/step Wall: 329.209, 0.00255552/step, 3.46557 hours remaining, 205.910156 MB of memory in use. ENERGY: 118000 564.6659 1796.4947 1751.1290 110.0253 -212496.2115 18448.1993 0.0000 0.0000 34609.8636 -155215.8338 300.1547 -189825.6974 -155126.3860 299.5781 124.1941 155.6544 560317.8692 -1.6883 -1.6289 PRESSURE: 119000 -55.6481 -29.608 -64.4677 -29.6077 -3.38919 40.4836 -64.4677 40.4852 129.267 GPRESSURE: 119000 -32.5368 15.1192 -111.508 -39.1459 -0.229804 34.5804 39.8144 104.354 198.46 PRESSAVG: 119000 -47.6548 1.8228 -32.2533 1.82282 12.3512 4.48404 -32.2533 4.484 25.9391 GPRESSAVG: 119000 -47.3282 1.7137 -32.6849 2.12437 12.2951 4.59285 -32.3181 5.01585 25.8278 TIMING: 119000 CPU: 331.764, 0.0025556/step Wall: 331.764, 0.0025556/step, 3.46496 hours remaining, 205.910156 MB of memory in use. ENERGY: 119000 583.8712 1798.4341 1749.5532 88.9107 -212406.8669 18404.3344 0.0000 0.0000 34520.1150 -155261.6482 299.3763 -189781.7632 -155167.4745 300.1490 23.4100 55.2311 562366.8135 -3.1215 -3.0684 PRESSURE: 120000 -121.388 51.7249 64.0734 51.7245 -333.361 19.0095 64.0728 19.0084 -82.4386 GPRESSURE: 120000 -136.793 99.2676 69.7451 38.1642 -254.948 37.4494 -18.7702 -40.4366 -48.0664 PRESSAVG: 120000 -3.63189 0.0288913 -10.5859 0.0289434 13.4434 30.891 -10.5859 30.891 -29.9166 GPRESSAVG: 120000 -3.57265 0.0239067 -10.516 -0.654876 13.6264 30.7221 -10.7839 30.9013 -30.2775 TIMING: 120000 CPU: 334.321, 0.00255711/step Wall: 334.321, 0.00255711/step, 3.4663 hours remaining, 205.910156 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: 120000 586.4731 1768.6958 1767.3678 104.5550 -212424.1673 18115.0902 0.0000 0.0000 34527.9119 -155554.0734 299.4440 -190081.9853 -155463.2424 299.0622 -179.0624 -146.6026 563634.1463 -6.7017 -6.7413 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 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 LDB: ============= START OF LOAD BALANCING ============== 338.363 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 338.363 LDB: =============== DONE WITH MIGRATION ================ 338.365 LDB: ============= START OF LOAD BALANCING ============== 338.621 LDB: Largest compute 5785 load 0.016583 is 13.9% of average load 0.118886 LDB: Average compute 0.001341 is 1.1% of average load 0.118886 LDB: TIME 338.625 LOAD: AVG 0.118886 MAX 0.167443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.152 MB LDB: TIME 338.625 LOAD: AVG 0.118886 MAX 0.167443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.152 MB LDB: TIME 338.625 LOAD: AVG 0.118886 MAX 0.167443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.152 MB LDB: ============== END OF LOAD BALANCING =============== 338.627 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 338.631 PRESSURE: 121000 -130.367 -114.721 -88.2942 -114.721 0.951334 -46.9675 -88.2934 -46.9667 -201.733 GPRESSURE: 121000 -80.3661 -55.3176 -82.7999 -194.785 2.20855 85.7735 -67.2359 -55.4846 -169.281 PRESSAVG: 121000 -25.9668 -10.8797 -13.7379 -10.8797 41.232 17.5114 -13.7379 17.5114 26.0702 GPRESSAVG: 121000 -26.0211 -10.7319 -13.354 -10.788 41.0623 17.7674 -13.3951 17.6453 26.3141 TIMING: 121000 CPU: 336.907, 0.00258602/step Wall: 336.907, 0.00258602/step, 3.50478 hours remaining, 204.777344 MB of memory in use. ENERGY: 121000 598.3871 1805.4287 1761.3084 110.8506 -212634.8899 18131.5935 0.0000 0.0000 34311.5804 -155915.7412 297.5678 -190227.3216 -155831.8531 298.2536 -110.3828 -82.4794 559821.9151 13.7785 13.7851 PRESSURE: 122000 -223.536 7.89213 -171.772 7.89163 -478.574 63.7648 -171.773 63.7641 -329.011 GPRESSURE: 122000 -180.643 0.191543 -173.952 -42.9302 -477.306 111.198 -185.317 19.1128 -270.427 PRESSAVG: 122000 -3.63409 -15.7358 -3.39472 -15.7358 35.7266 -10.1593 -3.39474 -10.1593 -8.26421 GPRESSAVG: 122000 -3.65914 -16.0608 -3.61713 -15.1599 36.0633 -10.4722 -3.32941 -10.4192 -8.46776 TIMING: 122000 CPU: 339.459, 0.00255186/step Wall: 339.459, 0.00255186/step, 3.45777 hours remaining, 205.062500 MB of memory in use. ENERGY: 122000 641.3982 1855.7801 1755.3816 96.5759 -212555.1989 17990.2723 0.0000 0.0000 34386.1319 -155829.6589 298.2144 -190215.7908 -155745.2752 298.3825 -343.7070 -309.4584 561971.3153 7.9428 7.9788 PRESSURE: 123000 -188.275 21.2319 69.3779 21.2325 220.765 38.6414 69.3768 38.6423 -9.52852 GPRESSURE: 123000 -71.3944 73.832 111.62 -19.1568 233.221 4.42464 98.8028 33.7278 -43.6753 PRESSAVG: 123000 -9.96145 20.3008 8.90085 20.3008 -16.6597 5.6503 8.90081 5.65031 31.323 GPRESSAVG: 123000 -9.96915 20.6359 8.83471 19.9307 -16.8117 5.78538 9.07635 5.82306 31.4334 TIMING: 123000 CPU: 342.014, 0.00255439/step Wall: 342.014, 0.00255439/step, 3.46049 hours remaining, 205.062500 MB of memory in use. ENERGY: 123000 615.8730 1738.7555 1770.9589 118.3670 -212487.5058 18121.1080 0.0000 0.0000 34424.0229 -155698.4205 298.5430 -190122.4434 -155605.4321 298.1996 7.6540 39.3838 560086.3739 1.5673 1.5509 PRESSURE: 124000 -315.475 174.949 -78.3994 174.948 -272.238 -28.7971 -78.4001 -28.7986 -442.252 GPRESSURE: 124000 -316.418 130.195 -36.5327 147.995 -304.312 -12.0919 -65.0307 -44.1859 -320.407 PRESSAVG: 124000 -43.8056 14.1058 23.9429 14.1058 15.2548 -27.4875 23.9429 -27.4875 39 GPRESSAVG: 124000 -44.0311 13.9452 23.5663 14.0897 15.3576 -27.7475 23.8373 -27.2281 39.0593 TIMING: 124000 CPU: 344.571, 0.00255698/step Wall: 344.571, 0.00255698/step, 3.46329 hours remaining, 205.066406 MB of memory in use. ENERGY: 124000 634.1721 1804.5339 1758.1404 109.7263 -212133.9245 17769.4331 0.0000 0.0000 34566.8515 -155491.0672 299.7817 -190057.9187 -155391.4723 298.2530 -343.3215 -313.7121 562195.7602 3.4831 3.4619 LDB: ============= START OF LOAD BALANCING ============== 348.593 LDB: ============== END OF LOAD BALANCING =============== 348.593 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.595 LDB: ============= START OF LOAD BALANCING ============== 348.851 LDB: Largest compute 5785 load 0.016741 is 14.1% of average load 0.118966 LDB: Average compute 0.001344 is 1.1% of average load 0.118966 LDB: TIME 348.854 LOAD: AVG 0.118966 MAX 0.167427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.73 MB LDB: TIME 348.855 LOAD: AVG 0.118966 MAX 0.167427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.934 MB LDB: TIME 348.855 LOAD: AVG 0.118966 MAX 0.167427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.934 MB LDB: ============== END OF LOAD BALANCING =============== 348.857 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.861 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: 125000 91.5915 40.5208 94.3849 40.5203 -35.6244 -30.8584 94.3847 -30.8585 53.9196 GPRESSURE: 125000 102.318 0.497781 182.918 93.1833 28.1266 -85.7231 54.0962 -10.2304 97.4513 PRESSAVG: 125000 -6.47127 23.5709 4.82608 23.5709 30.1337 -24.2274 4.82604 -24.2273 -0.219452 GPRESSAVG: 125000 -6.35673 23.5069 5.72793 23.9469 30.2793 -24.169 4.48425 -24.7336 -0.303241 TIMING: 125000 CPU: 347.265, 0.00269449/step Wall: 347.265, 0.00269449/step, 3.64879 hours remaining, 205.320312 MB of memory in use. ENERGY: 125000 620.6777 1802.6954 1781.4340 101.4362 -212858.0972 18402.2243 0.0000 0.0000 34522.2730 -155627.3566 299.3951 -190149.6296 -155534.8724 299.0143 36.6289 75.9654 559956.7288 7.8143 7.8731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 PRESSURE: 126000 -26.763 -25.7942 298.291 -25.7938 -201.08 93.6167 298.29 93.6167 68.5583 GPRESSURE: 126000 8.16044 -18.9121 359.652 -17.337 -179.587 47.407 187.407 74.3471 108.823 PRESSAVG: 126000 21.5504 10.2617 -2.25342 10.2617 -41.7128 -15.1305 -2.25343 -15.1305 23.1473 GPRESSAVG: 126000 21.5187 10.2156 -2.85437 10.1877 -41.6547 -15.4134 -1.72233 -14.7079 23.2382 TIMING: 126000 CPU: 349.831, 0.00256571/step Wall: 349.831, 0.00256571/step, 3.47369 hours remaining, 205.320312 MB of memory in use. ENERGY: 126000 566.2969 1756.0729 1773.0559 102.1230 -212309.7296 18222.8110 0.0000 0.0000 34442.5936 -155446.7763 298.7040 -189889.3699 -155349.6735 298.5630 -53.0950 -20.8677 562505.6496 0.9950 1.0341 PRESSURE: 127000 29.4151 -37.9847 76.5037 -37.9849 -299.537 -18.6106 76.5036 -18.61 -336.434 GPRESSURE: 127000 26.5015 -12.6905 27.6431 -85.1586 -263.454 98.3935 79.1025 -31.9722 -265.701 PRESSAVG: 127000 -6.01817 -19.8929 -13.2657 -19.8929 7.20773 0.513122 -13.2657 0.513101 -6.94424 GPRESSAVG: 127000 -6.04851 -20.0502 -12.6772 -20.0546 7.21508 0.854606 -13.3238 0.198954 -6.80642 TIMING: 127000 CPU: 352.388, 0.00255705/step Wall: 352.388, 0.00255705/step, 3.46125 hours remaining, 205.328125 MB of memory in use. ENERGY: 127000 595.4157 1809.8224 1779.2139 110.6806 -212287.7600 17821.7517 0.0000 0.0000 34504.5419 -155666.3339 299.2413 -190170.8758 -155573.7493 298.9437 -202.1851 -167.5513 560118.5009 -1.9182 -1.8800 PRESSURE: 128000 173.185 197.864 -58.8008 197.864 1.68767 -38.2711 -58.8013 -38.2707 125.422 GPRESSURE: 128000 236.73 190.989 -33.1503 197.035 33.7616 -66.5946 -113.712 34.298 130.674 PRESSAVG: 128000 5.36168 0.504495 4.68905 0.504504 -13.2465 -12.0077 4.68902 -12.0078 -3.17608 GPRESSAVG: 128000 5.5359 0.743011 4.55556 0.839487 -13.7115 -12.0501 4.87034 -12.0469 -2.94625 TIMING: 128000 CPU: 354.941, 0.00255308/step Wall: 354.941, 0.00255308/step, 3.45516 hours remaining, 205.332031 MB of memory in use. ENERGY: 128000 611.0671 1771.4960 1765.1527 103.3206 -212844.3400 18621.7761 0.0000 0.0000 34296.8268 -155674.7006 297.4399 -189971.5275 -155584.5677 298.7633 100.0981 133.7218 560344.3620 -3.6870 -3.7073 LDB: ============= START OF LOAD BALANCING ============== 358.97 LDB: ============== END OF LOAD BALANCING =============== 358.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 358.971 LDB: ============= START OF LOAD BALANCING ============== 359.229 LDB: Largest compute 5841 load 0.017361 is 14.6% of average load 0.118867 LDB: Average compute 0.001352 is 1.1% of average load 0.118867 LDB: TIME 359.233 LOAD: AVG 0.118867 MAX 0.165207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.188 MB LDB: TIME 359.233 LOAD: AVG 0.118867 MAX 0.165207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.391 MB LDB: TIME 359.233 LOAD: AVG 0.118867 MAX 0.165207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.391 MB LDB: ============== END OF LOAD BALANCING =============== 359.235 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 359.239 PRESSURE: 129000 94.3768 199.973 68.6257 199.974 -2.43178 41.1386 68.6258 41.1375 367.676 GPRESSURE: 129000 168.16 138.427 137.333 181.42 22.767 32.4368 33.7036 -26.36 370.762 PRESSAVG: 129000 -15.8735 3.35714 -3.69527 3.35714 10.1662 1.65943 -3.69527 1.65945 13.6611 GPRESSAVG: 129000 -15.6491 3.55332 -3.93058 3.28798 10.3984 1.77178 -4.1712 1.10381 13.4179 TIMING: 129000 CPU: 357.517, 0.00257594/step Wall: 357.517, 0.00257594/step, 3.48539 hours remaining, 203.675781 MB of memory in use. ENERGY: 129000 584.4927 1735.1781 1737.7756 83.8576 -212435.2216 18451.4796 0.0000 0.0000 34426.8102 -155415.6279 298.5672 -189842.4381 -155328.4129 298.7925 153.2070 187.2297 560071.2656 2.6513 2.7224 PRESSURE: 130000 32.308 -201.294 -77.4576 -201.293 58.2182 48.1668 -77.4581 48.1669 86.4359 GPRESSURE: 130000 52.125 -148.809 -109.711 -164.41 98.6617 51.7752 -93.6429 62.2874 131.601 PRESSAVG: 130000 29.1155 31.3778 -13.0137 31.3778 6.60379 46.6918 -13.0137 46.6918 -36.9936 GPRESSAVG: 130000 28.7586 31.0738 -12.9734 31.4063 6.74488 46.4632 -13.2414 47.0526 -36.89 TIMING: 130000 CPU: 360.076, 0.00255928/step Wall: 360.076, 0.00255928/step, 3.46213 hours remaining, 203.683594 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: 130000 583.5964 1754.4150 1729.6156 108.0576 -212408.3627 18270.5013 0.0000 0.0000 34573.0638 -155389.1128 299.8355 -189962.1767 -155295.0823 299.0371 58.9874 94.1294 560454.4122 -0.4247 -0.4622 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 130000 WRITING COORDINATES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 130000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 131000 299.845 -14.7283 2.51978 -14.7278 -115.054 -32.3058 2.51918 -32.3071 -366.875 GPRESSURE: 131000 377.068 32.5978 35.0146 -66.7199 -95.6051 -26.5235 -30.9039 -106.683 -355.155 PRESSAVG: 131000 3.86079 3.45867 -44.8079 3.45871 31.7623 -2.79022 -44.8079 -2.79021 -32.3623 GPRESSAVG: 131000 3.78073 3.62233 -44.7245 3.22672 31.8946 -2.9936 -44.8521 -2.27674 -32.3449 TIMING: 131000 CPU: 362.709, 0.00263306/step Wall: 362.709, 0.00263306/step, 3.56121 hours remaining, 203.683594 MB of memory in use. ENERGY: 131000 622.7783 1742.2774 1734.5654 99.4550 -212452.8461 18160.4078 0.0000 0.0000 34353.8204 -155739.5418 297.9341 -190093.3622 -155649.0174 299.5223 -60.6946 -24.5639 560930.6430 1.0869 1.1101 PRESSURE: 132000 -104.126 -120.93 -140.711 -120.931 -292.134 -216.003 -140.709 -216.004 137.233 GPRESSURE: 132000 -36.8207 -121.501 -56.0372 -35.7481 -287.108 -192.077 -145.747 -229.927 168.403 PRESSAVG: 132000 7.3781 -25.685 6.37979 -25.685 15.4625 10.7188 6.37982 10.7188 -6.73514 GPRESSAVG: 132000 7.25688 -25.4186 6.33458 -25.6833 15.2106 10.7941 6.37186 10.6146 -6.53823 TIMING: 132000 CPU: 365.272, 0.00256302/step Wall: 365.272, 0.00256302/step, 3.46577 hours remaining, 203.683594 MB of memory in use. ENERGY: 132000 572.0303 1747.2140 1747.1122 104.8221 -212304.5576 18241.1418 0.0000 0.0000 34422.1435 -155470.0937 298.5267 -189892.2372 -155371.3179 298.1844 -86.3425 -51.8421 561028.1851 5.3685 5.3098 LDB: ============= START OF LOAD BALANCING ============== 369.295 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 369.295 LDB: =============== DONE WITH MIGRATION ================ 369.297 LDB: ============= START OF LOAD BALANCING ============== 369.554 LDB: Largest compute 5842 load 0.018839 is 15.8% of average load 0.118875 LDB: Average compute 0.001351 is 1.1% of average load 0.118875 LDB: TIME 369.558 LOAD: AVG 0.118875 MAX 0.167815 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.965 MB LDB: TIME 369.558 LOAD: AVG 0.118875 MAX 0.167815 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.168 MB LDB: TIME 369.558 LOAD: AVG 0.118875 MAX 0.167815 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 369.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 369.564 PRESSURE: 133000 7.34801 -136.936 136.087 -136.935 -143.251 174.65 136.087 174.65 -170.847 GPRESSURE: 133000 77.252 -156.664 123.31 -104.243 -113.838 173.453 185.379 161.403 -165.196 PRESSAVG: 133000 19.9433 -8.66065 23.5183 -8.66064 17.8713 -8.7871 23.5183 -8.78712 -24.3624 GPRESSAVG: 133000 20.127 -8.94908 23.5644 -8.30951 17.8718 -8.85064 23.4412 -9.15536 -24.3608 TIMING: 133000 CPU: 367.848, 0.00257558/step Wall: 367.848, 0.00257558/step, 3.48205 hours remaining, 204.398438 MB of memory in use. ENERGY: 133000 595.3086 1727.0839 1752.0398 93.5547 -212070.6098 18170.7398 0.0000 0.0000 34505.5258 -155226.3573 299.2498 -189731.8831 -155134.4961 299.6756 -102.2503 -67.2605 562030.4186 4.4841 4.5460 PRESSURE: 134000 -258.904 83.2686 41.8378 83.2681 -224.405 39.3629 41.8382 39.3638 -336.283 GPRESSURE: 134000 -159.69 60.3251 -1.56907 62.9382 -186.624 103.761 120.336 26.8986 -366.197 PRESSAVG: 134000 -27.7296 -0.537716 19.27 -0.537734 -1.68235 24.8166 19.27 24.8166 49.781 GPRESSAVG: 134000 -27.8687 -0.063033 19.2515 -0.583505 -1.48726 25.0232 19.2729 25.0492 49.7033 TIMING: 134000 CPU: 370.412, 0.00256452/step Wall: 370.412, 0.00256452/step, 3.46638 hours remaining, 204.398438 MB of memory in use. ENERGY: 134000 645.9897 1786.4552 1768.4156 98.5783 -211573.3318 17768.1717 0.0000 0.0000 34639.5698 -154866.1516 300.4123 -189505.7214 -154783.6876 299.8006 -273.1974 -237.5034 562887.4936 6.7897 6.7824 WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 135000 250.935 -73.8757 -23.8067 -73.8773 205.639 37.6266 -23.8063 37.6268 224.94 GPRESSURE: 135000 270.806 -46.3622 -58.3201 -125.225 222.324 37.9622 -19.0312 -1.06922 283.148 PRESSAVG: 135000 -21.3967 15.7036 -3.66265 15.7035 27.8049 -13.8891 -3.66264 -13.8891 -2.42153 GPRESSAVG: 135000 -21.6232 15.5777 -3.98942 15.264 27.9266 -13.9171 -3.64645 -14.4214 -2.33081 TIMING: 135000 CPU: 372.987, 0.00257469/step Wall: 372.987, 0.00257469/step, 3.47941 hours remaining, 204.398438 MB of memory in use. ENERGY: 135000 599.6819 1765.6479 1764.6396 86.2985 -212521.5215 18598.3504 0.0000 0.0000 34411.9904 -155294.9129 298.4386 -189706.9032 -155198.5418 299.8819 227.1715 258.7589 561711.6128 1.3289 1.3242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 PRESSURE: 136000 42.972 40.0455 96.0872 40.0443 115.167 -149.108 96.0868 -149.111 146.827 GPRESSURE: 136000 44.4113 -11.3043 98.0724 -5.90157 199.854 -178.243 118.215 -64.8155 153.587 PRESSAVG: 136000 -2.80306 24.2506 -6.54164 24.2506 23.2852 -14.7909 -6.54168 -14.7909 -25.4501 GPRESSAVG: 136000 -2.52242 24.0931 -6.18918 24.2634 23.1528 -15.1453 -6.51112 -14.9907 -25.2449 TIMING: 136000 CPU: 375.553, 0.00256581/step Wall: 375.553, 0.00256581/step, 3.46669 hours remaining, 204.398438 MB of memory in use. ENERGY: 136000 612.2952 1787.3522 1759.9791 100.9383 -212706.5404 18407.2871 0.0000 0.0000 34569.9061 -155468.7825 299.8082 -190038.6886 -155375.8530 299.1129 101.6551 132.6173 560677.8212 -1.6560 -1.5382 LDB: ============= START OF LOAD BALANCING ============== 379.58 LDB: ============== END OF LOAD BALANCING =============== 379.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.582 LDB: ============= START OF LOAD BALANCING ============== 379.839 LDB: Largest compute 5842 load 0.016902 is 14.2% of average load 0.119020 LDB: Average compute 0.001345 is 1.1% of average load 0.119020 LDB: TIME 379.843 LOAD: AVG 0.11902 MAX 0.165097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.449 MB LDB: TIME 379.843 LOAD: AVG 0.11902 MAX 0.165097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: TIME 379.843 LOAD: AVG 0.11902 MAX 0.165097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 379.845 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.85 PRESSURE: 137000 -93.6243 -121.424 44.7355 -121.423 -159.316 -67.6105 44.7357 -67.6115 72.0773 GPRESSURE: 137000 -59.5746 -106.632 29.5235 -101.165 -100.785 -48.5522 5.25393 -33.0862 78.3744 PRESSAVG: 137000 -4.78776 -24.324 31.5041 -24.324 3.3521 8.60857 31.5041 8.60851 6.68979 GPRESSAVG: 137000 -4.89877 -24.0036 31.8361 -24.4807 3.47984 8.68019 31.3279 9.16525 6.66675 TIMING: 137000 CPU: 378.127, 0.00257394/step Wall: 378.127, 0.00257394/step, 3.47697 hours remaining, 205.621094 MB of memory in use. ENERGY: 137000 631.8373 1856.7815 1765.9099 101.9070 -212481.2199 18234.5122 0.0000 0.0000 34482.9330 -155407.3390 299.0539 -189890.2721 -155311.0059 299.1758 -60.2876 -27.3285 561247.4590 1.7514 1.7493 PRESSURE: 138000 6.75841 92.797 -205.424 92.7965 -46.4186 115.203 -205.424 115.203 -342.836 GPRESSURE: 138000 101.052 79.2434 -187.932 163.552 -117.937 201.267 -143.793 67.3857 -257.993 PRESSAVG: 138000 -16.4108 -17.0801 7.5169 -17.0801 -9.97366 -5.62155 7.51691 -5.62155 21.8159 GPRESSAVG: 138000 -16.3021 -17.3411 7.35911 -17.0784 -9.87686 -5.42967 8.17419 -5.80956 21.9509 TIMING: 138000 CPU: 380.685, 0.00255849/step Wall: 380.685, 0.00255849/step, 3.45538 hours remaining, 205.824219 MB of memory in use. ENERGY: 138000 613.6234 1765.4284 1753.6427 99.2910 -212069.7062 18061.3421 0.0000 0.0000 34454.6768 -155321.7019 298.8088 -189776.3786 -155219.7047 299.8859 -127.4989 -91.6260 562346.2490 -1.5229 -1.4094 PRESSURE: 139000 394.885 -92.9862 -24.3623 -92.9857 -31.7719 -65.6923 -24.3625 -65.6935 220.058 GPRESSURE: 139000 374.984 -109.012 19.5058 -105.762 98.0691 -173.029 -20.6704 -22.4971 215.859 PRESSAVG: 139000 14.7147 5.36608 -15.8577 5.36615 -27.7017 11.6844 -15.8577 11.6844 25.416 GPRESSAVG: 139000 14.8273 5.62582 -15.9141 5.64049 -27.6848 11.2525 -16.1084 11.8002 25.4233 TIMING: 139000 CPU: 383.249, 0.00256351/step Wall: 383.249, 0.00256351/step, 3.46145 hours remaining, 206.070312 MB of memory in use. ENERGY: 139000 605.4713 1757.4100 1754.9389 119.8359 -212566.0776 18476.2104 0.0000 0.0000 34497.3130 -155354.8982 299.1786 -189852.2112 -155257.4400 299.7517 194.3903 229.6375 559882.2701 4.1430 4.1886 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 -181.725 -53.7324 -138.71 -53.7321 -226.313 -1.06637 -138.711 -1.06657 -334.151 GPRESSURE: 140000 -153.778 48.0134 -135.548 -3.294 -213.949 -86.3364 -154.441 101.828 -285.518 PRESSAVG: 140000 -24.3221 -19.1877 22.4541 -19.1878 43.2546 7.80586 22.4541 7.80595 2.26374 GPRESSAVG: 140000 -24.1701 -19.1349 22.7017 -19.3644 43.1108 7.64768 22.5145 8.15157 2.32501 TIMING: 140000 CPU: 385.829, 0.00258031/step Wall: 385.829, 0.00258031/step, 3.48342 hours remaining, 206.070312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 140000 618.6379 1751.5647 1756.6140 113.2686 -211917.6358 17884.6849 0.0000 0.0000 34436.9731 -155355.8927 298.6553 -189792.8658 -155262.5106 299.3178 -247.3964 -217.7481 564214.6827 7.0654 7.0886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 LDB: ============= START OF LOAD BALANCING ============== 391.583 LDB: ============== END OF LOAD BALANCING =============== 391.583 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 391.585 LDB: ============= START OF LOAD BALANCING ============== 391.843 LDB: Largest compute 5842 load 0.018047 is 15.2% of average load 0.118893 LDB: Average compute 0.001346 is 1.1% of average load 0.118893 LDB: TIME 391.847 LOAD: AVG 0.118893 MAX 0.170439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.965 MB LDB: TIME 391.847 LOAD: AVG 0.118893 MAX 0.170439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205 MB LDB: TIME 391.847 LOAD: AVG 0.118893 MAX 0.170439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205 MB LDB: ============== END OF LOAD BALANCING =============== 391.849 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 391.853 PRESSURE: 141000 -16.4176 -64.9436 -14.6445 -64.9438 36.1563 159.303 -14.6449 159.304 185.585 GPRESSURE: 141000 102.073 -56.2743 27.9902 7.95103 22.3159 168.809 -14.1016 177.742 170.84 PRESSAVG: 141000 7.37221 -20.2271 -6.75541 -20.2271 -2.73646 14.4304 -6.75541 14.4304 6.73391 GPRESSAVG: 141000 7.37577 -20.1376 -6.69401 -19.3854 -2.41389 15.3261 -6.73844 13.7826 6.5671 TIMING: 141000 CPU: 390.135, 0.00430575/step Wall: 390.135, 0.00430575/step, 5.81157 hours remaining, 205.257812 MB of memory in use. ENERGY: 141000 572.1112 1852.7058 1774.0436 92.5520 -212402.3725 18250.7678 0.0000 0.0000 34433.7802 -155426.4119 298.6276 -189860.1921 -155331.6230 299.0192 68.4412 98.4096 559929.7400 3.7899 3.8430 PRESSURE: 142000 -132.943 -1.97162 -67.1138 -1.97203 116.7 -89.2518 -67.1132 -89.2523 98.4404 GPRESSURE: 142000 -46.5311 -17.2586 -62.1275 73.2252 116.524 -111.769 -19.5692 -31.8657 113.956 PRESSAVG: 142000 14.8855 -19.5293 -34.1807 -19.5293 11.6746 10.3053 -34.1806 10.3052 -2.75266 GPRESSAVG: 142000 14.6916 -19.2322 -34.58 -20.1319 11.8714 9.59857 -34.2829 10.4349 -2.94808 TIMING: 142000 CPU: 392.694, 0.00255892/step Wall: 392.694, 0.00255892/step, 3.45313 hours remaining, 205.382812 MB of memory in use. ENERGY: 142000 611.7127 1773.5993 1761.1816 93.7378 -212836.5545 18366.7131 0.0000 0.0000 34445.3021 -155784.3079 298.7275 -190229.6100 -155697.3569 298.7251 27.3990 61.3162 561280.8277 7.9358 7.8716 PRESSURE: 143000 298.872 -44.0753 15.1071 -44.0763 131.116 7.86006 15.106 7.85872 -56.6689 GPRESSURE: 143000 334.573 34.0192 -29.9123 -62.4254 153.491 -17.8105 81.3333 92.9572 -5.86654 PRESSAVG: 143000 -15.4044 -14.7538 -5.79926 -14.7537 6.73231 7.67253 -5.79928 7.67247 -13.1182 GPRESSAVG: 143000 -15.1893 -14.8419 -6.15801 -14.8977 6.19066 8.15071 -6.1439 7.82142 -12.9284 TIMING: 143000 CPU: 395.243, 0.00254945/step Wall: 395.243, 0.00254945/step, 3.43963 hours remaining, 205.382812 MB of memory in use. ENERGY: 143000 609.1670 1796.6382 1765.4490 102.1926 -212668.0100 18504.9023 0.0000 0.0000 34594.3872 -155295.2737 300.0205 -189889.6609 -155197.2886 298.9873 124.4395 160.7325 561727.0404 -7.2634 -7.3090 PRESSURE: 144000 -35.8766 -127.457 -14.8581 -127.457 -35.5995 45.5556 -14.8582 45.5549 -271.402 GPRESSURE: 144000 -13.96 -109.133 80.7061 -102.886 -2.54421 86.0102 -13.1395 2.08544 -216.121 PRESSAVG: 144000 44.1406 8.21311 3.69776 8.21309 -2.77941 10.3901 3.69774 10.3902 -41.3504 GPRESSAVG: 144000 44.1568 8.2465 4.509 8.19326 -2.53873 10.3752 3.66481 10.5721 -41.4637 TIMING: 144000 CPU: 397.802, 0.00255876/step Wall: 397.802, 0.00255876/step, 3.45148 hours remaining, 205.382812 MB of memory in use. ENERGY: 144000 605.9861 1708.3948 1771.5948 108.6011 -212434.3874 18194.7265 0.0000 0.0000 34507.3615 -155537.7228 299.2657 -190045.0842 -155442.4605 299.4614 -114.2927 -77.5418 562545.4537 0.0036 0.0515 LDB: ============= START OF LOAD BALANCING ============== 401.83 LDB: ============== END OF LOAD BALANCING =============== 401.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 401.832 LDB: ============= START OF LOAD BALANCING ============== 402.09 LDB: Largest compute 5842 load 0.018319 is 15.4% of average load 0.118873 LDB: Average compute 0.001350 is 1.1% of average load 0.118873 LDB: TIME 402.093 LOAD: AVG 0.118873 MAX 0.167781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.668 MB LDB: TIME 402.093 LOAD: AVG 0.118873 MAX 0.167781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.746 MB LDB: TIME 402.094 LOAD: AVG 0.118873 MAX 0.167781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 402.095 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 402.1 WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES PRESSURE: 145000 121.067 28.4545 -60.8673 28.4542 32.9811 -44.5986 -60.8676 -44.5981 -126.384 GPRESSURE: 145000 172.035 -27.2391 -56.561 115.49 62.463 -77.9855 -3.14359 -87.4222 -104.975 PRESSAVG: 145000 46.4786 -5.6455 -18.3865 -5.64552 -49.342 3.76379 -18.3865 3.76375 -1.74298 GPRESSAVG: 145000 46.4269 -5.8758 -18.4909 -5.10347 -49.2512 3.81923 -18.3627 3.94471 -1.64447 TIMING: 145000 CPU: 400.435, 0.00263339/step Wall: 400.435, 0.00263339/step, 3.55142 hours remaining, 205.734375 MB of memory in use. ENERGY: 145000 589.8622 1784.1293 1757.6142 97.8669 -212086.5890 18071.4558 0.0000 0.0000 34522.1050 -155263.5556 299.3936 -189785.6605 -155173.8492 299.3753 9.2214 43.1744 561949.0482 -1.5355 -1.4896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 PRESSURE: 146000 33.3995 0.343479 26.7683 0.343301 -325.526 -20.4736 26.769 -20.473 -31.4363 GPRESSURE: 146000 51.3985 -37.22 -37.1568 44.4435 -241.738 -72.0406 56.897 -3.61411 -39.7583 PRESSAVG: 146000 8.82283 1.47205 -19.6584 1.47203 -2.56928 -13.1574 -19.6584 -13.1574 -7.46629 GPRESSAVG: 146000 8.78295 1.24744 -19.5718 1.3659 -2.38084 -13.1577 -19.7832 -13.1404 -7.4678 TIMING: 146000 CPU: 403.01, 0.00257423/step Wall: 403.01, 0.00257423/step, 3.47091 hours remaining, 205.734375 MB of memory in use. ENERGY: 146000 595.0965 1785.8957 1762.6597 113.7203 -212143.9291 18051.0723 0.0000 0.0000 34570.5141 -155264.9706 299.8134 -189835.4847 -155179.2971 299.5113 -107.8543 -76.6994 562885.0718 -0.4043 -0.3552 PRESSURE: 147000 -46.7917 44.2351 16.155 44.2356 -670.381 -56.6212 16.1547 -56.6224 -491.458 GPRESSURE: 147000 -38.0363 37.1164 57.8762 56.8198 -611.278 -55.5296 19.9294 -101.91 -461.644 PRESSAVG: 147000 -2.84073 18.5954 14.3249 18.5954 -16.4079 9.75158 14.3249 9.7516 0.762374 GPRESSAVG: 147000 -2.77997 19.3651 14.1818 18.4524 -16.4968 9.63118 14.678 9.62195 0.669071 TIMING: 147000 CPU: 405.58, 0.00257029/step Wall: 405.58, 0.00257029/step, 3.46489 hours remaining, 205.804688 MB of memory in use. ENERGY: 147000 661.7382 1788.7869 1751.4507 87.7626 -211689.5747 17703.0892 0.0000 0.0000 34597.9456 -155098.8015 300.0513 -189696.7471 -155005.6783 299.1554 -402.8769 -370.3194 563564.1049 -6.1621 -6.2026 PRESSURE: 148000 19.2416 27.864 -82.0075 27.8641 -136.018 -54.0501 -82.0064 -54.0501 -311.591 GPRESSURE: 148000 45.9098 28.8603 -74.0073 49.1267 -130.776 -55.9108 -62.7066 -72.7593 -235.878 PRESSAVG: 148000 4.02143 15.0515 27.0812 15.0516 -22.6894 9.88347 27.0813 9.88345 12.6259 GPRESSAVG: 148000 3.74493 14.03 27.4343 15.4544 -22.6298 9.81476 26.803 10.4022 12.5674 TIMING: 148000 CPU: 408.137, 0.00255691/step Wall: 408.137, 0.00255691/step, 3.44614 hours remaining, 205.804688 MB of memory in use. ENERGY: 148000 597.6015 1752.4162 1769.8915 123.7050 -211809.8765 17945.4705 0.0000 0.0000 34428.6711 -155192.1206 298.5833 -189620.7917 -155094.4126 299.9100 -142.7891 -106.9148 561730.3879 -2.0140 -2.1058 LDB: ============= START OF LOAD BALANCING ============== 412.162 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 412.163 LDB: =============== DONE WITH MIGRATION ================ 412.164 LDB: ============= START OF LOAD BALANCING ============== 412.422 LDB: Largest compute 5842 load 0.018825 is 15.8% of average load 0.118803 LDB: Average compute 0.001340 is 1.1% of average load 0.118803 LDB: TIME 412.425 LOAD: AVG 0.118803 MAX 0.164603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 203.801 MB LDB: TIME 412.425 LOAD: AVG 0.118803 MAX 0.164603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.824 MB LDB: TIME 412.426 LOAD: AVG 0.118803 MAX 0.164603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 203.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 412.427 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 412.432 PRESSURE: 149000 151.755 -6.78239 -171.076 -6.78187 -140.962 91.6968 -171.076 91.6971 -34.6959 GPRESSURE: 149000 208.497 91.3501 -143.54 -35.7073 -81.0031 159.302 -192.855 88.8728 -48.4276 PRESSAVG: 149000 9.27422 5.40795 6.72758 5.40793 -18.427 -23.8685 6.72754 -23.8684 24.3914 GPRESSAVG: 149000 9.49639 6.02132 6.30277 5.43305 -18.8208 -23.2223 6.8656 -24.8135 24.5827 TIMING: 149000 CPU: 410.714, 0.00257684/step Wall: 410.714, 0.00257684/step, 3.4723 hours remaining, 206.539062 MB of memory in use. ENERGY: 149000 592.5890 1785.2754 1754.6210 104.3925 -212217.7063 18312.5427 0.0000 0.0000 34393.0011 -155275.2846 298.2739 -189668.2857 -155171.9086 299.4764 -7.9677 26.3555 563475.1990 5.0795 5.0861 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 150000 -169.329 -61.1026 -15.9505 -61.1007 8.47078 62.8055 -15.9509 62.805 127.089 GPRESSURE: 150000 -142.515 18.2533 60.9509 -73.7037 74.0034 60.1237 5.31812 99.4109 149.875 PRESSAVG: 150000 -41.0788 1.73814 23.192 1.73811 61.6158 42.7169 23.192 42.7169 -11.2068 GPRESSAVG: 150000 -40.9586 1.82879 22.9069 1.75513 61.6536 42.8734 23.2845 42.7905 -11.1187 TIMING: 150000 CPU: 413.329, 0.00261546/step Wall: 413.329, 0.00261546/step, 3.5236 hours remaining, 207.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 603.9723 1759.7695 1752.2643 103.2923 -212542.0847 18326.4213 0.0000 0.0000 34429.1640 -155567.2011 298.5876 -189996.3651 -155476.9400 298.5924 -11.2565 27.1210 560276.9262 3.1101 3.1921 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 PRESSURE: 151000 209.994 28.6498 3.91557 28.649 -126.249 13.4104 3.91506 13.4098 29.4123 GPRESSURE: 151000 228.725 60.6763 76.8244 21.5499 -86.1522 37.1611 -118.894 13.8102 74.1814 PRESSAVG: 151000 22.6962 -36.4694 -36.8329 -36.4694 10.9246 1.91481 -36.8329 1.91482 -39.4848 GPRESSAVG: 151000 22.6486 -36.652 -36.7985 -36.7257 10.8421 1.4929 -36.477 2.19858 -39.2906 TIMING: 151000 CPU: 416.427, 0.0030977/step Wall: 416.427, 0.0030977/step, 4.17243 hours remaining, 207.078125 MB of memory in use. ENERGY: 151000 585.5403 1756.1287 1749.1282 100.0838 -212354.4652 18299.6497 0.0000 0.0000 34286.2131 -155577.7213 297.3478 -189863.9344 -155483.3585 299.0805 37.7192 72.2514 560128.3437 -1.9547 -1.9333 PRESSURE: 152000 -117.236 -97.4852 -51.5007 -97.4852 48.3228 27.9675 -51.5005 27.9687 7.83981 GPRESSURE: 152000 -94.518 -145.548 -127.573 -81.7401 126.902 62.1873 23.8602 -53.793 1.23725 PRESSAVG: 152000 -34.9406 -18.6848 -24.5304 -18.6848 25.4389 16.5737 -24.5304 16.5737 25.1939 GPRESSAVG: 152000 -35.1073 -18.8681 -24.7248 -18.6639 25.4121 16.7037 -24.5332 16.7528 25.0432 TIMING: 152000 CPU: 418.997, 0.00257036/step Wall: 418.997, 0.00257036/step, 3.46141 hours remaining, 207.078125 MB of memory in use. ENERGY: 152000 594.0379 1745.7110 1774.1495 106.0944 -212741.9527 18396.6917 0.0000 0.0000 34421.7839 -155703.4843 298.5236 -190125.2682 -155614.5059 298.7050 -20.3579 11.2072 561822.0460 5.2307 5.1160 LDB: ============= START OF LOAD BALANCING ============== 423.022 LDB: ============== END OF LOAD BALANCING =============== 423.022 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 423.023 LDB: ============= START OF LOAD BALANCING ============== 423.281 LDB: Largest compute 5842 load 0.019599 is 16.5% of average load 0.118879 LDB: Average compute 0.001342 is 1.1% of average load 0.118879 LDB: TIME 423.284 LOAD: AVG 0.118879 MAX 0.167008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.27 MB LDB: TIME 423.285 LOAD: AVG 0.118879 MAX 0.167008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.355 MB LDB: TIME 423.285 LOAD: AVG 0.118879 MAX 0.167008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.355 MB LDB: ============== END OF LOAD BALANCING =============== 423.287 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 423.291 PRESSURE: 153000 -8.25257 24.8835 206.482 24.8837 -81.8457 -132.912 206.482 -132.912 -58.9267 GPRESSURE: 153000 37.0138 90.8662 204.833 6.62399 -43.3231 -105.894 186.494 -54.1484 -40.2656 PRESSAVG: 153000 -7.89305 13.0433 31.3743 13.0433 13.6304 -12.0562 31.3743 -12.0562 -8.77169 GPRESSAVG: 153000 -8.03542 13.0602 31.7061 13.2959 13.7336 -12.3648 31.5314 -12.4046 -8.75645 TIMING: 153000 CPU: 421.574, 0.00257728/step Wall: 421.574, 0.00257728/step, 3.47003 hours remaining, 205.949219 MB of memory in use. ENERGY: 153000 587.1707 1773.3540 1742.7049 111.5776 -212704.3991 18196.6640 0.0000 0.0000 34644.4351 -155648.4927 300.4545 -190292.9278 -155553.4409 298.8336 -49.6750 -15.5250 559195.0964 -1.0114 -1.0194 PRESSURE: 154000 -86.8624 46.3313 41.8684 46.3311 -20.62 46.3035 41.869 46.3028 170.763 GPRESSURE: 154000 -39.1159 -19.4491 -2.10797 -3.53087 19.8728 11.9561 36.2998 59.7035 185.17 PRESSAVG: 154000 18.8051 12.7317 -28.3887 12.7317 -46.0225 9.21227 -28.3888 9.21224 22.1682 GPRESSAVG: 154000 18.5239 12.6591 -28.2247 12.4094 -45.7257 9.48074 -28.4447 9.20681 22.1593 TIMING: 154000 CPU: 424.145, 0.00257084/step Wall: 424.145, 0.00257084/step, 3.46064 hours remaining, 206.066406 MB of memory in use. ENERGY: 154000 579.9176 1742.7822 1753.7405 113.4408 -212397.3269 18295.7763 0.0000 0.0000 34360.1578 -155551.5118 297.9891 -189911.6696 -155459.9765 298.3014 21.0935 55.3088 560637.1914 -1.6831 -1.6809 WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 155000 184.602 2.8072 168.281 2.80706 -80.7138 156.034 168.282 156.034 -237.715 GPRESSURE: 155000 211.568 -51.7382 147.884 1.96705 -63.8693 115.768 137.003 130.756 -182.881 PRESSAVG: 155000 16.1949 -12.2925 21.8682 -12.2924 19.6756 4.941 21.8682 4.941 -26.7288 GPRESSAVG: 155000 16.6327 -12.41 22.1373 -12.2245 19.0744 4.64591 21.5867 4.55295 -26.7153 TIMING: 155000 CPU: 426.722, 0.0025768/step Wall: 426.722, 0.0025768/step, 3.46794 hours remaining, 206.066406 MB of memory in use. ENERGY: 155000 604.4374 1795.1274 1749.8594 122.6255 -212204.5339 18061.1504 0.0000 0.0000 34420.4845 -155450.8492 298.5123 -189871.3337 -155359.0357 298.7177 -44.6091 -11.7273 561260.7006 3.0472 2.9973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 PRESSURE: 156000 -273.281 99.9124 67.7309 99.9128 -17.7087 34.6865 67.7306 34.6858 -8.63437 GPRESSURE: 156000 -277.285 11.5847 11.8932 88.508 39.8264 41.5224 24.4301 74.4767 25.676 PRESSAVG: 156000 -4.94544 2.34319 29.3153 2.34325 -2.84443 6.95901 29.3153 6.95905 14.7114 GPRESSAVG: 156000 -5.27392 2.12824 29.1385 2.76512 -2.73454 7.42751 29.5351 6.92816 14.9161 TIMING: 156000 CPU: 429.289, 0.00256739/step Wall: 429.289, 0.00256739/step, 3.45457 hours remaining, 206.066406 MB of memory in use. ENERGY: 156000 614.1161 1777.6809 1750.2868 92.6567 -212132.7299 18026.2502 0.0000 0.0000 34475.9658 -155395.7735 298.9935 -189871.7392 -155299.0223 298.9865 -99.8747 -70.5941 560710.3913 2.3072 2.3026 LDB: ============= START OF LOAD BALANCING ============== 433.315 LDB: ============== END OF LOAD BALANCING =============== 433.315 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 433.317 LDB: ============= START OF LOAD BALANCING ============== 433.576 LDB: Largest compute 5842 load 0.020060 is 16.9% of average load 0.118869 LDB: Average compute 0.001342 is 1.1% of average load 0.118869 LDB: TIME 433.58 LOAD: AVG 0.118869 MAX 0.168355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.012 MB LDB: TIME 433.581 LOAD: AVG 0.118869 MAX 0.168355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.215 MB LDB: TIME 433.581 LOAD: AVG 0.118869 MAX 0.168355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 433.583 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 433.587 PRESSURE: 157000 130.999 -28.6489 154.894 -28.6487 264.28 34.9586 154.894 34.9588 190.854 GPRESSURE: 157000 166.666 13.4395 176.17 -49.6295 312.957 86.7829 81.8323 5.57632 209.016 PRESSAVG: 157000 23.8612 7.92406 17.6622 7.9241 -15.2646 11.6583 17.6622 11.6583 -0.115275 GPRESSAVG: 157000 23.7875 7.86142 17.8051 7.90957 -15.4325 11.4129 17.8482 12.1311 0.0355059 TIMING: 157000 CPU: 431.878, 0.00258902/step Wall: 431.878, 0.00258902/step, 3.48295 hours remaining, 207.378906 MB of memory in use. ENERGY: 157000 590.1346 1757.1253 1775.0969 83.8866 -212942.5803 18633.1437 0.0000 0.0000 34343.6955 -155759.4977 297.8463 -190103.1932 -155669.5078 298.5230 195.3777 229.5464 559947.8001 2.8271 2.7968 PRESSURE: 158000 -142.973 -126.021 181.444 -126.021 -207.965 0.0179619 181.444 0.0183975 -99.1813 GPRESSURE: 158000 -104.278 -92.5923 135.656 -162.925 -202.413 78.7614 157.545 -23.6328 -35.3202 PRESSAVG: 158000 -18.9894 -0.290679 -10.1057 -0.290704 26.2205 -4.28183 -10.1058 -4.28182 25.6414 GPRESSAVG: 158000 -18.891 0.204587 -10.4295 -0.784975 26.6098 -4.30186 -10.0411 -4.66199 25.1483 TIMING: 158000 CPU: 434.453, 0.00257435/step Wall: 434.453, 0.00257435/step, 3.4625 hours remaining, 207.378906 MB of memory in use. ENERGY: 158000 619.0766 1785.7728 1743.7990 93.3181 -212527.4273 18289.1099 0.0000 0.0000 34466.2573 -155530.0936 298.9093 -189996.3509 -155426.9319 298.6018 -150.0399 -114.0037 561008.2807 10.9575 10.9557 PRESSURE: 159000 83.7852 41.1877 -110.707 41.1873 36.0173 -30.9306 -110.706 -30.9311 -111.181 GPRESSURE: 159000 111.479 49.2645 -62.6988 87.8219 85.7724 -76.5005 -148.986 -42.6857 -95.7001 PRESSAVG: 159000 -30.1541 19.3793 0.085052 19.3793 17.2509 18.8912 0.0850545 18.8912 10.6606 GPRESSAVG: 159000 -30.2632 18.8874 0.79793 19.4505 17.0389 18.9192 0.241956 18.8764 10.9029 TIMING: 159000 CPU: 437.018, 0.00256493/step Wall: 437.018, 0.00256493/step, 3.44912 hours remaining, 207.378906 MB of memory in use. ENERGY: 159000 599.7737 1710.7952 1748.8818 93.1312 -212673.3552 18347.5350 0.0000 0.0000 34543.5354 -155629.7030 299.5795 -190173.2384 -155541.2308 298.6144 2.8738 33.8505 560848.3373 -0.7476 -0.7738 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 PRESSURE: 160000 -137.898 -226.372 106.076 -226.374 158.379 19.2048 106.075 19.2054 -99.4029 GPRESSURE: 160000 -76.5482 -193.224 -4.27949 -241.471 162.219 65.5162 99.584 -99.8315 -52.7521 PRESSAVG: 160000 -17.2185 14.9446 4.26683 14.9446 27.0069 0.238955 4.26686 0.238931 -20.1436 GPRESSAVG: 160000 -17.1727 14.5881 3.4793 14.9131 27.0048 0.165735 4.08992 0.361868 -20.0531 TIMING: 160000 CPU: 439.636, 0.0026182/step Wall: 439.636, 0.0026182/step, 3.52002 hours remaining, 207.503906 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: 160000 628.3682 1800.6321 1778.0882 107.0773 -212109.1536 18170.8886 0.0000 0.0000 34399.5764 -155224.5228 298.3310 -189624.0992 -155132.1789 299.3708 -26.3070 10.9728 561366.0328 -3.4517 -3.4070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 LDB: ============= START OF LOAD BALANCING ============== 443.659 LDB: ============== END OF LOAD BALANCING =============== 443.659 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 443.66 LDB: ============= START OF LOAD BALANCING ============== 443.917 LDB: Largest compute 5842 load 0.017417 is 14.6% of average load 0.118912 LDB: Average compute 0.001342 is 1.1% of average load 0.118912 LDB: TIME 443.92 LOAD: AVG 0.118912 MAX 0.165848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.129 MB LDB: TIME 443.921 LOAD: AVG 0.118912 MAX 0.165848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.129 MB LDB: TIME 443.921 LOAD: AVG 0.118912 MAX 0.165848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.129 MB LDB: ============== END OF LOAD BALANCING =============== 443.923 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 443.927 PRESSURE: 161000 151.177 -82.891 179.092 -82.891 185.301 -43.0519 179.092 -43.0525 272.16 GPRESSURE: 161000 193.592 -149.986 183.043 -76.8454 217.064 -61.1254 230.808 -108.87 298.489 PRESSAVG: 161000 -5.38695 -20.7266 -21.1895 -20.7265 13.142 -6.78789 -21.1895 -6.78788 -8.53279 GPRESSAVG: 161000 -5.36498 -20.5789 -20.9568 -20.3173 13.502 -7.39702 -20.9449 -6.64944 -8.68171 TIMING: 161000 CPU: 442.21, 0.00257416/step Wall: 442.21, 0.00257416/step, 3.4601 hours remaining, 205.855469 MB of memory in use. ENERGY: 161000 619.4351 1783.6824 1740.7612 96.9642 -212308.7722 18247.9657 0.0000 0.0000 34547.7693 -155272.1943 299.6162 -189819.9636 -155181.9845 299.8290 202.8796 236.3813 559314.1264 -0.2593 -0.1816 PRESSURE: 162000 -112.091 -81.2118 13.9033 -81.2114 14.6834 67.8165 13.9037 67.8167 -227.566 GPRESSURE: 162000 -68.5246 -42.7897 8.21112 -61.2951 37.6853 31.142 15.034 -0.344901 -191.671 PRESSAVG: 162000 22.1055 6.8804 11.7977 6.88042 -24.4408 13.0073 11.7977 13.0073 6.2043 GPRESSAVG: 162000 21.9736 7.29247 11.7625 6.64726 -24.4232 13.6058 11.6951 12.8095 6.4715 TIMING: 162000 CPU: 444.774, 0.00256422/step Wall: 444.774, 0.00256422/step, 3.44603 hours remaining, 206.058594 MB of memory in use. ENERGY: 162000 614.6246 1748.1187 1723.4737 102.0155 -212100.2337 18191.4105 0.0000 0.0000 34562.9453 -155157.6453 299.7478 -189720.5906 -155062.6276 300.0156 -108.3243 -74.1700 562174.8240 1.2897 1.3406 PRESSURE: 163000 78.3144 -53.2709 -144.682 -53.272 78.6787 68.5728 -144.681 68.5717 50.754 GPRESSURE: 163000 120.557 -22.4275 -81.7075 -80.2758 71.5375 -22.222 -176.232 84.9351 106.219 PRESSAVG: 163000 41.8203 -4.48055 -33.0725 -4.48056 -17.4764 30.2297 -33.0725 30.2297 -11.3665 GPRESSAVG: 163000 41.6396 -4.53253 -33.0064 -4.96015 -17.7201 30.6143 -32.5896 30.348 -11.0653 TIMING: 163000 CPU: 447.335, 0.00256095/step Wall: 447.335, 0.00256095/step, 3.44091 hours remaining, 206.058594 MB of memory in use. ENERGY: 163000 606.4591 1824.8803 1739.7733 106.6791 -212318.5809 18357.5744 0.0000 0.0000 34561.3261 -155121.8887 299.7337 -189683.2148 -155032.6585 299.1768 69.2491 99.4377 561563.3385 4.3258 4.2847 PRESSURE: 164000 34.4832 171.242 115.888 171.242 44.0917 -91.1211 115.889 -91.1213 -32.5397 GPRESSURE: 164000 42.5798 209.107 141.683 86.1452 137.003 -25.0498 65.9463 -136.753 -33.0748 PRESSAVG: 164000 31.9622 15.3486 -3.26283 15.3486 -18.5847 10.4826 -3.26283 10.4826 -10.0771 GPRESSAVG: 164000 32.2195 15.4603 -2.93408 15.3132 -18.7774 10.2847 -3.31006 10.5826 -10.1853 TIMING: 164000 CPU: 449.909, 0.00257378/step Wall: 449.909, 0.00257378/step, 3.45745 hours remaining, 206.058594 MB of memory in use. ENERGY: 164000 615.9426 1784.8119 1738.5617 112.4072 -212525.0866 18399.8953 0.0000 0.0000 34242.8044 -155630.6635 296.9714 -189873.4679 -155541.0982 298.7819 15.3450 48.8359 560526.6137 1.1001 1.0856 LDB: ============= START OF LOAD BALANCING ============== 453.935 LDB: ============== END OF LOAD BALANCING =============== 453.935 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 453.937 LDB: ============= START OF LOAD BALANCING ============== 454.193 LDB: Largest compute 5842 load 0.018496 is 15.6% of average load 0.118855 LDB: Average compute 0.001344 is 1.1% of average load 0.118855 LDB: TIME 454.197 LOAD: AVG 0.118855 MAX 0.165984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.121 MB LDB: TIME 454.197 LOAD: AVG 0.118855 MAX 0.165984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.27 MB LDB: TIME 454.197 LOAD: AVG 0.118855 MAX 0.165984 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.27 MB LDB: ============== END OF LOAD BALANCING =============== 454.199 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 454.204 PRESSURE: 165000 60.1896 12.3995 -53.835 12.3992 -14.0628 -39.482 -53.8353 -39.4825 -60.8498 GPRESSURE: 165000 61.0059 -2.58001 -64.3085 0.561533 -22.5051 -97.4048 -136.388 61.1303 36.5222 PRESSAVG: 165000 24.6482 9.07155 -10.1544 9.07158 -15.3158 -0.600648 -10.1544 -0.600648 -24.8537 GPRESSAVG: 165000 24.6476 8.78885 -10.5274 9.64857 -15.3283 -0.687579 -10.4474 -0.36602 -24.9627 TIMING: 165000 CPU: 452.492, 0.00258269/step Wall: 452.492, 0.00258269/step, 3.46869 hours remaining, 206.011719 MB of memory in use. ENERGY: 165000 619.9263 1803.1998 1766.8542 105.4019 -212797.9404 18325.6879 0.0000 0.0000 34461.4407 -155715.4296 298.8675 -190176.8703 -155628.9409 298.7227 -4.9077 25.0077 561121.6249 -5.1738 -5.2145 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 -111.872 51.4601 -117.232 51.4606 -57.7072 -9.76517 -117.231 -9.76599 -244.365 GPRESSURE: 166000 -74.3605 72.7077 -199.064 74.5688 -23.6276 -86.2791 -29.0687 -49.4796 -226.307 PRESSAVG: 166000 39.2989 -2.11486 -12.3168 -2.11487 -29.7546 39.2603 -12.3168 39.2603 -12.0603 GPRESSAVG: 166000 39.2978 -2.09361 -12.118 -2.40144 -29.6864 39.4644 -12.7623 39.3922 -12.1537 TIMING: 166000 CPU: 455.289, 0.00279681/step Wall: 455.289, 0.00279681/step, 3.75549 hours remaining, 206.128906 MB of memory in use. ENERGY: 166000 601.1822 1790.0517 1760.8714 89.4060 -212380.3361 17995.6989 0.0000 0.0000 34524.5937 -155618.5321 299.4152 -190143.1258 -155521.3532 298.6913 -137.9814 -108.0985 562284.5172 -0.8387 -0.8474 PRESSURE: 167000 -32.1528 39.0257 117.867 39.0266 -16.4774 -55.0849 117.868 -55.0846 -118.936 GPRESSURE: 167000 -3.60974 -0.929207 139.172 -1.61009 51.8484 -137.923 92.8317 -28.1759 -109.507 PRESSAVG: 167000 5.77299 -18.9504 -9.77231 -18.9504 -7.05389 -21.5136 -9.77232 -21.5136 11.0849 GPRESSAVG: 167000 5.47464 -18.5738 -9.60636 -18.9719 -6.84835 -21.6072 -9.68903 -21.3936 11.1314 TIMING: 167000 CPU: 457.86, 0.0025717/step Wall: 457.86, 0.0025717/step, 3.4525 hours remaining, 206.128906 MB of memory in use. ENERGY: 167000 584.0870 1809.5281 1739.8498 96.6158 -212061.4861 18113.9337 0.0000 0.0000 34367.4760 -155349.9958 298.0526 -189717.4717 -155262.4721 298.8017 -55.8553 -20.4227 561513.0944 3.2680 3.2526 PRESSURE: 168000 -73.335 -133.147 51.0393 -133.148 142.625 -114.192 51.0401 -114.194 52.7057 GPRESSURE: 168000 -70.7143 -148.741 13.8047 -50.2904 153.974 -115.833 16.3285 -65.1753 140.777 PRESSAVG: 168000 -24.9588 -17.9672 17.7671 -17.9671 14.6218 -22.6066 17.7671 -22.6066 5.45795 GPRESSAVG: 168000 -24.7584 -18.2892 17.3534 -17.7 14.1982 -22.6284 18.2652 -23.2 5.61997 TIMING: 168000 CPU: 460.434, 0.00257331/step Wall: 460.434, 0.00257331/step, 3.45396 hours remaining, 206.128906 MB of memory in use. ENERGY: 168000 590.0845 1749.3903 1762.1463 100.2589 -212333.8771 18223.1619 0.0000 0.0000 34373.4652 -155535.3700 298.1045 -189908.8352 -155438.3188 299.2083 40.6652 74.6788 560126.0251 -1.6263 -1.6468 LDB: ============= START OF LOAD BALANCING ============== 464.469 LDB: ============== END OF LOAD BALANCING =============== 464.469 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 464.47 LDB: ============= START OF LOAD BALANCING ============== 464.729 LDB: Largest compute 5842 load 0.020521 is 17.3% of average load 0.118932 LDB: Average compute 0.001342 is 1.1% of average load 0.118932 LDB: TIME 464.733 LOAD: AVG 0.118932 MAX 0.168354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.527 MB LDB: TIME 464.733 LOAD: AVG 0.118932 MAX 0.168354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: TIME 464.733 LOAD: AVG 0.118932 MAX 0.168354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 464.735 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 464.739 PRESSURE: 169000 -65.5509 -9.88842 62.2947 -9.88914 -40.1228 -101.228 62.2946 -101.228 42.3524 GPRESSURE: 169000 5.72697 -33.8141 18.4675 89.5267 -6.73881 -191.997 74.6961 -90.6251 29.552 PRESSAVG: 169000 -40.7643 -42.8851 -27.5111 -42.8852 38.5077 11.5144 -27.5111 11.5143 -7.23418 GPRESSAVG: 169000 -40.6422 -42.7748 -26.8037 -43.0083 38.5762 11.8746 -27.3562 11.5994 -7.18522 TIMING: 169000 CPU: 463.032, 0.00259846/step Wall: 463.032, 0.00259846/step, 3.48699 hours remaining, 204.214844 MB of memory in use. ENERGY: 169000 623.6476 1767.3935 1737.0801 96.5513 -212238.2914 18156.8117 0.0000 0.0000 34540.8110 -155315.9962 299.5558 -189856.8072 -155225.8393 299.2453 -21.1071 9.5134 559597.7291 -3.1636 -3.0837 PRESSURE: 170000 -57.4132 -61.0671 -6.76092 -61.0684 171.07 82.7642 -6.76058 82.765 -102.897 GPRESSURE: 170000 -72.5065 -52.2174 97.1322 -18.6836 251.545 110.267 -18.1838 130.152 -64.7033 PRESSAVG: 170000 -21.4971 1.10423 -26.4375 1.1042 33.5295 -12.2449 -26.4375 -12.2449 0.694854 GPRESSAVG: 170000 -21.4666 1.06044 -26.4476 1.13557 33.6582 -12.7061 -26.1152 -11.7444 0.550829 TIMING: 170000 CPU: 465.606, 0.00257367/step Wall: 465.606, 0.00257367/step, 3.453 hours remaining, 204.214844 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: 170000 554.4988 1817.9810 1749.8273 102.5567 -212375.8029 18126.3091 0.0000 0.0000 34646.1286 -155378.5013 300.4692 -190024.6299 -155292.8224 299.1468 3.5864 38.1118 560074.5783 4.2424 4.2475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 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: 171000 334.194 -97.5474 125.23 -97.5481 -17.3107 131.05 125.23 131.048 -38.5738 GPRESSURE: 171000 374.821 14.1372 127.579 -98.6122 -32.2058 61.1048 65.1693 109.338 29.3224 PRESSAVG: 171000 22.942 4.27457 -11.8929 4.2746 0.870401 8.92581 -11.8929 8.92586 -14.1447 GPRESSAVG: 171000 23.4021 4.46496 -12.3909 4.21507 0.48299 9.18548 -12.0534 9.00403 -14.1576 TIMING: 171000 CPU: 468.194, 0.00258875/step Wall: 468.194, 0.00258875/step, 3.47252 hours remaining, 204.582031 MB of memory in use. ENERGY: 171000 585.3523 1748.1136 1737.6660 109.0487 -212434.8523 18271.2224 0.0000 0.0000 34459.5864 -155523.8629 298.8514 -189983.4493 -155431.4371 298.6891 92.7697 123.9791 561308.7494 3.2226 3.2425 PRESSURE: 172000 -190.771 13.0353 78.4056 13.0346 -270.592 -2.4841 78.4058 -2.48568 24.0645 GPRESSURE: 172000 -182.89 63.3055 125.532 3.04845 -227.836 39.2559 47.4833 -1.42303 63.9616 PRESSAVG: 172000 17.0848 33.8942 1.13638 33.8941 -15.0045 10.8652 1.13637 10.8651 0.569821 GPRESSAVG: 172000 16.8504 33.8474 1.28217 33.7122 -14.945 10.9414 0.968727 10.6856 0.806993 TIMING: 172000 CPU: 470.761, 0.00256638/step Wall: 470.761, 0.00256638/step, 3.4418 hours remaining, 204.582031 MB of memory in use. ENERGY: 172000 593.8357 1773.1244 1747.6147 103.4057 -212335.0631 18183.5604 0.0000 0.0000 34314.2040 -155619.3183 297.5906 -189933.5223 -155529.0174 298.7770 -145.7663 -115.5885 562906.3013 0.8834 0.9041 LDB: ============= START OF LOAD BALANCING ============== 474.789 LDB: ============== END OF LOAD BALANCING =============== 474.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 474.791 LDB: ============= START OF LOAD BALANCING ============== 475.049 LDB: Largest compute 5842 load 0.019884 is 16.7% of average load 0.118918 LDB: Average compute 0.001342 is 1.1% of average load 0.118918 LDB: TIME 475.052 LOAD: AVG 0.118918 MAX 0.167558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.996 MB LDB: TIME 475.052 LOAD: AVG 0.118918 MAX 0.167558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.996 MB LDB: TIME 475.053 LOAD: AVG 0.118918 MAX 0.167558 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.996 MB LDB: ============== END OF LOAD BALANCING =============== 475.054 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 475.059 PRESSURE: 173000 74.4134 10.3974 -214.665 10.3994 -156.236 93.465 -214.666 93.4645 348.474 GPRESSURE: 173000 141.01 2.07015 -257.327 -8.72036 -105.317 148.269 -234.056 138.245 316.116 PRESSAVG: 173000 1.2716 6.74129 3.79185 6.74126 -18.0996 -20.0715 3.79184 -20.0715 40.8194 GPRESSAVG: 173000 1.3007 6.69789 3.68876 7.1968 -17.7133 -20.199 4.07572 -19.9715 40.5117 TIMING: 173000 CPU: 473.349, 0.00258792/step Wall: 473.349, 0.00258792/step, 3.46997 hours remaining, 205.406250 MB of memory in use. ENERGY: 173000 578.2945 1753.7420 1744.1693 100.3126 -212915.1444 18660.6686 0.0000 0.0000 34622.9465 -155455.0108 300.2681 -190077.9573 -155355.6808 298.5541 88.8837 117.2694 561850.9875 7.9972 8.0330 PRESSURE: 174000 12.563 174.106 -211.392 174.105 171.657 108.999 -211.392 108.999 84.6604 GPRESSURE: 174000 77.5724 203.443 -294.462 185.82 176.74 112.343 -156.104 116.769 104.404 PRESSAVG: 174000 -3.99585 6.20823 16.3815 6.20819 -18.9795 -9.19864 16.3815 -9.19868 15.249 GPRESSAVG: 174000 -3.80515 6.44052 16.2169 5.80015 -19.1064 -9.0832 16.4877 -8.98996 15.2039 TIMING: 174000 CPU: 475.919, 0.00256984/step Wall: 475.919, 0.00256984/step, 3.44502 hours remaining, 205.406250 MB of memory in use. ENERGY: 174000 579.5349 1772.0106 1764.2954 93.2867 -212506.3172 18345.6198 0.0000 0.0000 34373.5895 -155577.9802 298.1056 -189951.5697 -155478.9889 298.6912 89.6269 119.5721 560899.3843 -2.5754 -2.5692 PRESSURE: 175000 10.847 -164.015 -0.20813 -164.016 145.114 -85.5954 -0.208261 -85.5966 32.074 GPRESSURE: 175000 30.6987 -202.979 72.1227 -101.047 215.357 -61.627 28.2349 -5.62455 42.3092 PRESSAVG: 175000 -0.187274 3.96244 -19.5635 3.96247 -17.5703 -4.92251 -19.5635 -4.92252 19.5425 GPRESSAVG: 175000 -0.0633442 3.58502 -19.6628 4.45623 -17.8388 -5.53196 -19.4603 -4.85712 19.5747 TIMING: 175000 CPU: 478.493, 0.00257471/step Wall: 478.493, 0.00257471/step, 3.45082 hours remaining, 205.406250 MB of memory in use. ENERGY: 175000 582.3897 1781.4825 1766.6866 107.9764 -212516.8586 18373.1626 0.0000 0.0000 34439.9873 -155465.1735 298.6814 -189905.1607 -155371.7740 299.0199 62.6783 96.1215 562377.3507 0.5950 0.5575 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 -18.0552 -22.6016 -76.5407 -22.6009 74.0326 166.42 -76.5401 166.42 -266.152 GPRESSURE: 176000 -6.33847 -151.61 -24.5658 76.3146 126.5 122.919 -129.143 138.829 -224.981 PRESSAVG: 176000 -9.00774 -0.46177 -2.93807 -0.461766 6.67823 6.01297 -2.93807 6.01301 -2.80163 GPRESSAVG: 176000 -8.9559 -0.146173 -2.47558 -0.971023 6.64333 6.22719 -2.86043 5.65351 -2.65347 TIMING: 176000 CPU: 481.203, 0.0027097/step Wall: 481.203, 0.0027097/step, 3.63099 hours remaining, 205.406250 MB of memory in use. ENERGY: 176000 604.1280 1758.0591 1765.0625 102.6673 -212364.7818 18274.3062 0.0000 0.0000 34432.3975 -155428.1612 298.6156 -189860.5587 -155345.0727 299.7426 -70.0583 -34.9399 562466.1591 -1.7104 -1.6553 LDB: ============= START OF LOAD BALANCING ============== 485.231 LDB: ============== END OF LOAD BALANCING =============== 485.231 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 485.233 LDB: ============= START OF LOAD BALANCING ============== 485.491 LDB: Largest compute 5842 load 0.019982 is 16.8% of average load 0.118930 LDB: Average compute 0.001346 is 1.1% of average load 0.118930 LDB: TIME 485.495 LOAD: AVG 0.11893 MAX 0.168804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.562 MB LDB: TIME 485.495 LOAD: AVG 0.11893 MAX 0.168804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.766 MB LDB: TIME 485.495 LOAD: AVG 0.11893 MAX 0.168804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.766 MB LDB: ============== END OF LOAD BALANCING =============== 485.497 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 485.502 PRESSURE: 177000 -65.2657 -2.51142 63.6397 -2.51127 -48.3371 20.746 63.6389 20.7457 -246.056 GPRESSURE: 177000 -54.0596 -2.90668 62.7322 21.5387 -16.0563 42.4356 104.029 -7.25713 -202.998 PRESSAVG: 177000 10.858 29.0964 18.1865 29.0965 -29.7352 -7.47315 18.1865 -7.47318 28.9789 GPRESSAVG: 177000 11.0102 28.971 17.8633 29.3245 -29.9198 -7.30009 18.2759 -7.59997 29.0626 TIMING: 177000 CPU: 483.794, 0.00259071/step Wall: 483.794, 0.00259071/step, 3.47083 hours remaining, 204.582031 MB of memory in use. ENERGY: 177000 571.6845 1746.6356 1753.9271 104.8751 -212744.2127 18379.8671 0.0000 0.0000 34580.0311 -155607.1922 299.8960 -190187.2233 -155513.6114 298.9702 -119.8862 -91.0380 563373.7881 3.3672 3.3843 PRESSURE: 178000 -55.3365 -136.322 -73.7473 -136.323 -13.638 -69.2464 -73.7473 -69.2468 -84.9158 GPRESSURE: 178000 23.1183 -44.6795 -41.5983 -167.605 -3.16681 -27.7541 -31.3512 -124.145 -80.5914 PRESSAVG: 178000 14.0385 -1.98044 -12.1941 -1.98039 -5.97931 7.30606 -12.1941 7.30608 -11.6368 GPRESSAVG: 178000 13.8115 -1.35778 -12.2945 -2.56739 -5.95001 7.79985 -11.9679 7.40441 -11.5459 TIMING: 178000 CPU: 486.366, 0.00257256/step Wall: 486.366, 0.00257256/step, 3.4458 hours remaining, 204.785156 MB of memory in use. ENERGY: 178000 603.4208 1775.8344 1774.6694 95.7861 -212319.2211 18244.4103 0.0000 0.0000 34363.2184 -155461.8818 298.0157 -189825.1002 -155369.9198 298.6250 -51.2968 -20.2133 561884.8510 -1.1925 -1.2281 PRESSURE: 179000 -146.692 -113.077 -213.636 -113.076 62.1949 184.433 -213.636 184.432 -164.836 GPRESSURE: 179000 -146.373 -107.145 -120.546 -167.266 116.525 207.046 -230.439 94.6246 -128.562 PRESSAVG: 179000 12.5841 -32.8496 6.90306 -32.8496 7.83551 29.9589 6.90304 29.9589 -22.3326 GPRESSAVG: 179000 12.5379 -33.5933 6.99622 -32.3511 7.95371 29.2168 6.5098 30.1536 -22.317 TIMING: 179000 CPU: 488.937, 0.00257117/step Wall: 488.937, 0.00257117/step, 3.44323 hours remaining, 204.785156 MB of memory in use. ENERGY: 179000 587.3433 1817.5679 1760.4632 104.9509 -212367.4382 18216.4412 0.0000 0.0000 34222.5522 -155658.1194 296.7957 -189880.6717 -155562.0906 299.0680 -83.1111 -52.8035 562915.3256 -0.6377 -0.6085 PRESSURE: 180000 83.8157 10.0298 -48.8371 10.0309 -51.8914 -85.8091 -48.8368 -85.81 170.887 GPRESSURE: 180000 73.8119 -13.2277 -120.74 12.9169 42.4915 -155.205 -58.243 -93.6931 197.651 PRESSAVG: 180000 3.53046 31.5558 -1.18724 31.5558 -14.5618 -3.28924 -1.18726 -3.28924 0.613235 GPRESSAVG: 180000 3.44659 31.775 -1.00076 31.3108 -14.4082 -3.41948 -0.968053 -2.93604 0.712987 TIMING: 180000 CPU: 491.513, 0.00257566/step Wall: 491.513, 0.00257566/step, 3.44852 hours remaining, 204.785156 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: 180000 584.0876 1764.5935 1759.3019 94.8191 -212622.1733 18277.0983 0.0000 0.0000 34414.1831 -155728.0899 298.4576 -190142.2730 -155628.2731 297.5096 67.6039 104.6514 561481.4134 -3.4727 -3.4162 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 ============== 495.573 LDB: ============== END OF LOAD BALANCING =============== 495.573 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 495.575 LDB: ============= START OF LOAD BALANCING ============== 495.831 LDB: Largest compute 5842 load 0.019198 is 16.1% of average load 0.118899 LDB: Average compute 0.001343 is 1.1% of average load 0.118899 LDB: TIME 495.835 LOAD: AVG 0.118899 MAX 0.165819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.613 MB LDB: TIME 495.835 LOAD: AVG 0.118899 MAX 0.165819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: TIME 495.835 LOAD: AVG 0.118899 MAX 0.165819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 495.837 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 495.841 PRESSURE: 181000 12.9783 16.2599 -115.397 16.2599 -23.834 -46.57 -115.396 -46.5712 -95.9324 GPRESSURE: 181000 27.7318 -37.8798 -77.2403 33.5005 -32.4448 18.962 -121.541 -46.8543 0.386471 PRESSAVG: 181000 -17.7734 22.4091 13.4925 22.4092 9.75254 -13.6146 13.4925 -13.6147 6.20491 GPRESSAVG: 181000 -17.4387 22.2793 13.1313 22.2003 9.74442 -13.539 13.8624 -14.0073 6.33253 TIMING: 181000 CPU: 494.123, 0.00260991/step Wall: 494.123, 0.00260991/step, 3.49365 hours remaining, 203.539062 MB of memory in use. ENERGY: 181000 619.5133 1788.8258 1752.4187 108.4708 -212717.8048 18419.0218 0.0000 0.0000 34247.4452 -155782.1091 297.0116 -190029.5543 -155687.6435 298.5729 -35.5960 -1.4422 562815.9923 -0.6053 -0.4539 PRESSURE: 182000 -27.9372 39.7156 62.8199 39.7151 74.3279 -34.7118 62.8203 -34.7114 -75.9417 GPRESSURE: 182000 21.3177 105.924 108.358 36.5274 85.1791 29.9376 33.7702 23.1868 -53.1889 PRESSAVG: 182000 -3.19038 8.02765 -22.4509 8.02764 -4.34542 -3.22034 -22.4509 -3.22031 8.48002 GPRESSAVG: 182000 -3.08567 7.48924 -22.5484 8.50628 -4.22907 -3.80586 -22.8074 -2.63722 8.2255 TIMING: 182000 CPU: 496.697, 0.00257365/step Wall: 496.697, 0.00257365/step, 3.4444 hours remaining, 203.539062 MB of memory in use. ENERGY: 182000 593.4460 1762.6077 1783.4997 108.1804 -212596.1010 18308.7638 0.0000 0.0000 34590.6161 -155448.9874 299.9878 -190039.6035 -155350.0981 298.5985 -9.8503 17.7693 562199.5403 0.3147 0.3036 PRESSURE: 183000 50.5053 -144.288 -129.465 -144.288 -159.851 -82.9566 -129.465 -82.9571 -206.833 GPRESSURE: 183000 -11.2366 -108.545 11.8629 -62.4923 -81.4867 -108.332 -169.235 -72.0678 -120.489 PRESSAVG: 183000 -15.9166 -14.4256 -13.0384 -14.4256 11.5661 7.58043 -13.0383 7.58038 8.15518 GPRESSAVG: 183000 -15.9249 -13.7964 -12.84 -14.774 11.5657 7.78686 -13.2804 7.30298 8.47105 TIMING: 183000 CPU: 499.257, 0.00255999/step Wall: 499.257, 0.00255999/step, 3.42541 hours remaining, 203.539062 MB of memory in use. ENERGY: 183000 586.1299 1810.0111 1738.4875 108.3416 -212751.2382 18220.7194 0.0000 0.0000 34497.1122 -155790.4366 299.1768 -190287.5488 -155695.0716 298.4325 -105.3930 -71.0709 560998.4496 1.2682 1.3706 PRESSURE: 184000 -98.7927 171.105 -44.9996 171.104 -91.2542 56.6256 -44.9987 56.6267 -62.908 GPRESSURE: 184000 -70.9552 152.287 22.5594 137.512 -62.0245 130.938 -44.8101 50.777 -34.1947 PRESSAVG: 184000 -10.8428 -7.65838 18.112 -7.65835 4.37328 10.9797 18.112 10.9797 5.65127 GPRESSAVG: 184000 -10.8686 -7.8655 17.9985 -7.23899 4.31916 11.2739 18.4017 10.8325 5.65078 TIMING: 184000 CPU: 501.826, 0.00256889/step Wall: 501.826, 0.00256889/step, 3.4366 hours remaining, 203.539062 MB of memory in use. ENERGY: 184000 605.6040 1760.5699 1731.4934 99.7838 -212568.8092 18315.6728 0.0000 0.0000 34440.6611 -155615.0242 298.6873 -190055.6853 -155520.3385 297.7838 -84.3183 -55.7248 562798.1266 -0.2727 -0.2995 LDB: ============= START OF LOAD BALANCING ============== 505.855 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 505.855 LDB: =============== DONE WITH MIGRATION ================ 505.856 LDB: ============= START OF LOAD BALANCING ============== 506.113 LDB: Largest compute 5842 load 0.019054 is 16.0% of average load 0.118889 LDB: Average compute 0.001351 is 1.1% of average load 0.118889 LDB: TIME 506.117 LOAD: AVG 0.118889 MAX 0.16708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.805 MB LDB: TIME 506.117 LOAD: AVG 0.118889 MAX 0.16708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: TIME 506.117 LOAD: AVG 0.118889 MAX 0.16708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 506.119 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 506.123 PRESSURE: 185000 -189.662 -42.4921 -50.8597 -42.4928 43.7067 108.798 -50.8591 108.799 -452.964 GPRESSURE: 185000 -69.9845 -109.612 6.69489 -19.5653 -20.8175 104.011 -65.5446 116.766 -406.995 PRESSAVG: 185000 8.51854 1.09263 -10.6874 1.09266 9.66429 30.5024 -10.6874 30.5024 -16.3868 GPRESSAVG: 185000 8.38882 1.19536 -10.5792 0.772844 9.79181 30.3943 -11.0416 30.7989 -16.4402 TIMING: 185000 CPU: 504.408, 0.00258236/step Wall: 504.408, 0.00258236/step, 3.45391 hours remaining, 205.515625 MB of memory in use. ENERGY: 185000 575.8374 1727.4980 1767.3585 94.1601 -212370.9473 18194.3052 0.0000 0.0000 34364.2954 -155647.4927 298.0250 -190011.7881 -155554.5825 298.0805 -199.6396 -165.9324 564118.9712 0.5987 0.5801 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 167.945 -5.16697 -98.7984 -5.16646 217.327 -24.7307 -98.7986 -24.7303 -89.2069 GPRESSURE: 186000 161.492 9.67189 -25.2991 -23.5524 257.717 -54.7476 -98.2306 -60.736 -35.3766 PRESSAVG: 186000 -21.4438 -7.57726 -0.459241 -7.5773 2.72348 -6.94946 -0.459278 -6.94948 7.62318 GPRESSAVG: 186000 -21.4808 -7.7991 -0.553635 -7.23563 2.62771 -6.52055 -0.296854 -7.32228 7.86985 TIMING: 186000 CPU: 506.981, 0.00257301/step Wall: 506.981, 0.00257301/step, 3.44068 hours remaining, 205.621094 MB of memory in use. ENERGY: 186000 618.2933 1755.7322 1765.0111 107.2264 -212582.4525 18428.3368 0.0000 0.0000 34349.8053 -155558.0473 297.8993 -189907.8526 -155469.3446 298.3479 98.6882 127.9441 561496.9582 -3.6991 -3.6611 PRESSURE: 187000 -81.5699 -177.717 -141.256 -177.718 -127.319 12.6322 -141.256 12.6336 -149.069 GPRESSURE: 187000 -82.4586 -152.122 -155.339 -130.176 -98.4233 -14.2331 -101.967 50.2118 -80.1751 PRESSAVG: 187000 14.8181 -11.5722 26.398 -11.5723 -22.434 -19.6979 26.398 -19.6978 0.728054 GPRESSAVG: 187000 14.8068 -11.3367 26.7648 -12.063 -22.3832 -20.263 26.529 -19.3499 0.744117 TIMING: 187000 CPU: 509.547, 0.00256589/step Wall: 509.547, 0.00256589/step, 3.43046 hours remaining, 205.621094 MB of memory in use. ENERGY: 187000 605.7559 1804.0205 1729.6336 96.8782 -212034.4224 18022.6109 0.0000 0.0000 34531.4994 -155244.0238 299.4751 -189775.5232 -155145.8962 299.1960 -119.3194 -87.0190 561919.7714 -2.2959 -2.2774 PRESSURE: 188000 -68.0258 -21.1424 119.39 -21.1433 126.014 39.8641 119.39 39.865 -148.905 GPRESSURE: 188000 -46.8907 -5.13244 8.53504 1.75831 144.6 52.1604 147.52 39.0924 -93.4312 PRESSAVG: 188000 -15.8019 11.957 -4.72668 11.9571 3.08707 -16.9131 -4.72665 -16.9131 14.1137 GPRESSAVG: 188000 -15.6922 11.7647 -4.68854 12.117 2.90266 -17.2418 -4.94664 -16.8746 13.9064 TIMING: 188000 CPU: 512.101, 0.00255389/step Wall: 512.101, 0.00255389/step, 3.41369 hours remaining, 205.621094 MB of memory in use. ENERGY: 188000 599.4837 1800.8170 1760.0099 99.8749 -212429.2132 18415.0114 0.0000 0.0000 34331.1986 -155422.8176 297.7380 -189754.0163 -155334.0803 299.0177 -30.3057 1.4260 562042.1417 0.4663 0.3723 LDB: ============= START OF LOAD BALANCING ============== 516.126 LDB: ============== END OF LOAD BALANCING =============== 516.126 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 516.128 LDB: ============= START OF LOAD BALANCING ============== 516.386 LDB: Largest compute 5842 load 0.016979 is 14.3% of average load 0.118843 LDB: Average compute 0.001338 is 1.1% of average load 0.118843 LDB: TIME 516.39 LOAD: AVG 0.118843 MAX 0.167919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.039 MB LDB: TIME 516.39 LOAD: AVG 0.118843 MAX 0.167919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.062 MB LDB: TIME 516.39 LOAD: AVG 0.118843 MAX 0.167919 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.062 MB LDB: ============== END OF LOAD BALANCING =============== 516.392 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 516.397 PRESSURE: 189000 46.2043 99.156 144.69 99.1554 265.311 48.5588 144.69 48.5604 427.867 GPRESSURE: 189000 44.8713 57.2706 140.068 78.6344 348.528 94.0745 110.207 49.5149 447.239 PRESSAVG: 189000 19.9457 3.43039 5.44664 3.43041 -22.8323 2.4723 5.44666 2.47232 -3.54912 GPRESSAVG: 189000 19.5161 3.45446 4.89022 3.81762 -22.5145 3.01805 5.72423 2.22941 -3.2786 TIMING: 189000 CPU: 514.685, 0.00258391/step Wall: 514.685, 0.00258391/step, 3.45311 hours remaining, 205.972656 MB of memory in use. ENERGY: 189000 575.4439 1760.9460 1743.4178 104.6270 -212886.9084 18770.3824 0.0000 0.0000 34425.9894 -155506.1019 298.5600 -189932.0912 -155423.8223 298.8950 246.4606 280.2129 561339.5447 -2.1452 -2.0923 PRESSURE: 190000 95.007 -41.1787 23.9276 -41.1785 112.016 -111.608 23.9273 -111.608 -135.111 GPRESSURE: 190000 85.0992 102.622 -1.42074 -26.1024 184.373 -150.455 19.1617 -0.0191368 -108.173 PRESSAVG: 190000 19.5116 -15.0822 28.6776 -15.0823 -3.9474 -1.72326 28.6776 -1.72328 -22.8648 GPRESSAVG: 190000 19.5861 -14.8655 28.8637 -15.3524 -4.04346 -2.24761 28.8147 -1.62615 -22.6815 TIMING: 190000 CPU: 517.251, 0.00256611/step Wall: 517.251, 0.00256611/step, 3.42861 hours remaining, 206.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 603.5070 1799.9502 1765.6137 103.9572 -212415.2083 18273.2499 0.0000 0.0000 34223.1234 -155645.8069 296.8007 -189868.9302 -155554.0084 298.9421 23.9704 53.7662 560354.3581 -2.4336 -2.3796 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 -142.322 189.457 -70.2744 189.458 -287.068 63.0467 -70.2754 63.045 -259.564 GPRESSURE: 191000 -183.839 138.826 -41.3587 266.874 -223.969 70.59 -55.8337 25.2878 -187.282 PRESSAVG: 191000 45.0087 16.744 -9.11263 16.744 -14.2008 -16.8014 -9.11265 -16.8014 -34.8246 GPRESSAVG: 191000 45.1817 16.3582 -9.44397 16.7249 -13.9985 -16.2716 -9.32608 -16.9446 -34.9102 TIMING: 191000 CPU: 519.883, 0.00263225/step Wall: 519.883, 0.00263225/step, 3.51624 hours remaining, 206.289062 MB of memory in use. ENERGY: 191000 626.8146 1806.2270 1738.7575 101.9912 -212143.6625 17985.8006 0.0000 0.0000 34430.9618 -155453.1097 298.6032 -189884.0715 -155363.0905 298.7634 -229.6510 -198.3631 560849.8072 -1.3389 -1.2424 PRESSURE: 192000 -214.469 -101.09 -87.5208 -101.089 -9.43796 29.4804 -87.5217 29.4816 -235.39 GPRESSURE: 192000 -149.624 -93.4756 -90.964 -76.6132 1.77816 75.3236 -75.1949 -78.6944 -220.676 PRESSAVG: 192000 -16.4589 -12.8861 1.22499 -12.8861 21.8307 5.71511 1.22497 5.71512 7.55842 GPRESSAVG: 192000 -16.4989 -12.2858 0.726332 -12.9574 21.6759 5.41026 1.29609 5.67308 7.45489 TIMING: 192000 CPU: 522.446, 0.00256326/step Wall: 522.446, 0.00256326/step, 3.42338 hours remaining, 206.289062 MB of memory in use. ENERGY: 192000 611.2516 1824.3383 1728.9810 106.5965 -212328.2984 18170.5745 0.0000 0.0000 34241.4845 -155645.0721 296.9599 -189886.5566 -155553.9810 299.1084 -153.0989 -122.8409 561944.7401 4.3101 4.2106 LDB: ============= START OF LOAD BALANCING ============== 526.469 LDB: ============== END OF LOAD BALANCING =============== 526.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 526.471 LDB: ============= START OF LOAD BALANCING ============== 526.728 LDB: Largest compute 5842 load 0.016253 is 13.7% of average load 0.118918 LDB: Average compute 0.001340 is 1.1% of average load 0.118918 LDB: TIME 526.732 LOAD: AVG 0.118918 MAX 0.165784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 204.512 MB LDB: TIME 526.732 LOAD: AVG 0.118918 MAX 0.165784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.535 MB LDB: TIME 526.732 LOAD: AVG 0.118918 MAX 0.165784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 204.535 MB LDB: ============== END OF LOAD BALANCING =============== 526.734 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 526.738 PRESSURE: 193000 143.162 11.2096 43.5047 11.2092 -46.3594 -18.7923 43.5047 -18.7944 -25.104 GPRESSURE: 193000 122.617 -34.7697 0.977936 -7.57529 34.8987 8.29703 97.3918 12.313 13.5708 PRESSAVG: 193000 4.41628 -1.24944 11.7455 -1.24943 -14.0494 30.0354 11.7455 30.0354 16.3156 GPRESSAVG: 193000 4.58086 -1.0407 11.4338 -1.31026 -14.1412 29.9923 11.6187 30.4296 16.4832 TIMING: 193000 CPU: 525.014, 0.00256757/step Wall: 525.014, 0.00256757/step, 3.42843 hours remaining, 205.062500 MB of memory in use. ENERGY: 193000 569.1250 1758.0576 1752.6167 93.6316 -212406.5933 18380.3915 0.0000 0.0000 34442.9003 -155409.8706 298.7067 -189852.7709 -155315.0434 298.9008 23.8995 57.0290 561398.7500 2.2275 2.3076 PRESSURE: 194000 246.419 -98.8844 -122.431 -98.8833 31.3113 -175.492 -122.432 -175.492 168.714 GPRESSURE: 194000 333.35 -174.446 -61.754 -83.7737 -7.60313 -241.872 -175.802 -162.413 201.09 PRESSAVG: 194000 42.1919 3.42911 -12.9573 3.42909 -52.0637 8.11178 -12.9573 8.11171 9.66218 GPRESSAVG: 194000 42.5374 3.0162 -12.0937 3.41571 -52.2731 8.03909 -13.5208 8.10212 9.3531 TIMING: 194000 CPU: 527.571, 0.00255733/step Wall: 527.571, 0.00255733/step, 3.41403 hours remaining, 205.132812 MB of memory in use. ENERGY: 194000 603.7715 1832.6200 1744.4743 108.0395 -213174.7784 18643.1647 0.0000 0.0000 34344.0895 -155898.6189 297.8498 -190242.7084 -155807.4869 298.4359 148.8147 175.6123 560991.4653 -0.0699 -0.1276 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES PRESSURE: 195000 -36.6845 -160.776 10.9122 -160.776 -171.946 -63.4946 10.9126 -63.4941 -101.837 GPRESSURE: 195000 -49.1694 -151.728 89.13 -61.854 -147.756 -38.2836 -18.413 -102.059 -19.1246 PRESSAVG: 195000 18.1933 18.5051 18.4029 18.5051 -48.0267 -30.6696 18.403 -30.6696 20.6383 GPRESSAVG: 195000 18.0125 18.2794 17.9897 18.363 -47.8309 -30.4815 18.3973 -30.7692 20.6787 TIMING: 195000 CPU: 530.17, 0.00259848/step Wall: 530.17, 0.00259848/step, 3.46825 hours remaining, 205.132812 MB of memory in use. ENERGY: 195000 617.5309 1741.7845 1732.9667 100.1508 -212929.0128 18342.9999 0.0000 0.0000 34322.2045 -156071.3754 297.6600 -190393.5799 -155978.5564 297.3739 -103.4892 -72.0166 561441.0996 -3.0650 -3.0466 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196000 -240.504 -79.0393 -40.675 -79.0394 -63.9858 38.4281 -40.6747 38.4277 28.1235 GPRESSURE: 196000 -141.483 -23.1778 -60.4379 -160.795 -31.487 36.4698 26.3302 19.8803 -7.34389 PRESSAVG: 196000 44.0778 -21.1165 33.1346 -21.1165 -40.2118 -18.6356 33.1345 -18.6356 -24.0929 GPRESSAVG: 196000 43.9173 -20.899 33.0177 -20.9622 -40.2684 -18.7492 33.4797 -17.9911 -24.3902 TIMING: 196000 CPU: 532.745, 0.00257521/step Wall: 532.745, 0.00257521/step, 3.43647 hours remaining, 205.132812 MB of memory in use. ENERGY: 196000 583.2000 1810.9582 1782.8104 108.3130 -212316.3951 17936.0232 0.0000 0.0000 34089.9562 -156005.1341 295.6458 -190095.0903 -155911.0028 297.2949 -92.1221 -60.1046 560617.6173 -6.7423 -6.9138 LDB: ============= START OF LOAD BALANCING ============== 536.767 LDB: ============== END OF LOAD BALANCING =============== 536.767 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 536.769 LDB: ============= START OF LOAD BALANCING ============== 537.026 LDB: Largest compute 5842 load 0.017447 is 14.7% of average load 0.118905 LDB: Average compute 0.001337 is 1.1% of average load 0.118905 LDB: TIME 537.029 LOAD: AVG 0.118905 MAX 0.16615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.66 MB LDB: TIME 537.03 LOAD: AVG 0.118905 MAX 0.16615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: TIME 537.03 LOAD: AVG 0.118905 MAX 0.16615 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.863 MB LDB: ============== END OF LOAD BALANCING =============== 537.031 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 537.036 PRESSURE: 197000 -189.409 -28.0925 36.027 -28.0928 -114.217 87.0504 36.0256 87.0511 -189.637 GPRESSURE: 197000 -187.216 -119.931 15.7463 -3.11726 -39.7587 141.392 -3.04006 41.5005 -168.782 PRESSAVG: 197000 2.32348 6.42919 -18.081 6.42921 -2.3423 29.431 -18.0811 29.431 16.9713 GPRESSAVG: 197000 1.98644 6.08908 -17.8146 6.2183 -2.23339 29.6212 -18.5109 28.9911 17.1461 TIMING: 197000 CPU: 535.315, 0.00257039/step Wall: 535.315, 0.00257039/step, 3.42933 hours remaining, 204.109375 MB of memory in use. ENERGY: 197000 624.4569 1760.0311 1768.5216 100.3608 -212764.2248 18150.6852 0.0000 0.0000 34411.8627 -155948.3065 298.4375 -190360.1693 -155856.4162 297.8500 -164.4211 -131.9188 560903.8075 5.6508 5.6330 PRESSURE: 198000 15.6818 -55.8685 69.0202 -55.8678 -179.785 -60.4342 69.0202 -60.4341 -285.179 GPRESSURE: 198000 -8.95643 32.5977 109.349 -19.8415 -127.181 -3.4963 72.5847 -33.3172 -212.534 PRESSAVG: 198000 -8.60481 -57.0633 20.0979 -57.0632 24.514 -7.77333 20.0978 -7.7733 -21.4898 GPRESSAVG: 198000 -8.46376 -56.5172 19.8908 -57.0978 24.4551 -7.91537 20.4646 -7.89842 -21.5688 TIMING: 198000 CPU: 537.876, 0.00256068/step Wall: 537.876, 0.00256068/step, 3.41567 hours remaining, 204.109375 MB of memory in use. ENERGY: 198000 621.2880 1804.1414 1742.8463 103.0593 -212349.8305 18091.7015 0.0000 0.0000 34395.3003 -155591.4938 298.2939 -189986.7941 -155497.1629 298.2660 -149.7606 -116.2237 562444.5501 -1.8602 -1.8592 PRESSURE: 199000 245.372 224.292 91.7654 224.292 -164.742 51.0483 91.7645 51.0489 -17.7843 GPRESSURE: 199000 261.016 179.199 65.2521 185.043 -123.462 55.3666 41.3877 12.4339 15.7785 PRESSAVG: 199000 -2.11006 -2.65273 20.5099 -2.65272 12.6486 20.912 20.5099 20.912 -14.9908 GPRESSAVG: 199000 -2.05624 -2.57679 20.6446 -2.712 12.849 21.0737 20.1457 21.0825 -15.1634 TIMING: 199000 CPU: 540.438, 0.00256247/step Wall: 540.438, 0.00256247/step, 3.41734 hours remaining, 204.109375 MB of memory in use. ENERGY: 199000 612.6581 1755.3184 1777.4384 108.4237 -212198.2533 18260.4955 0.0000 0.0000 34491.2603 -155192.6589 299.1261 -189683.9192 -155104.3202 299.1311 20.9483 51.1108 561322.2507 -1.4841 -1.4569 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 PRESSURE: 200000 -62.5233 92.4332 59.4671 92.4344 327.444 1.4121 59.4668 1.41191 -165.457 GPRESSURE: 200000 -59.5574 79.1345 -25.7979 128.459 349.566 -6.34463 40.901 -35.8223 -89.3683 PRESSAVG: 200000 52.7184 23.0045 -4.85914 23.0045 8.64215 -1.20638 -4.85912 -1.20635 -36.1406 GPRESSAVG: 200000 52.8591 22.7509 -4.89992 23.3118 8.46912 -1.63106 -4.74931 -1.15552 -35.8709 TIMING: 200000 CPU: 543.015, 0.00257631/step Wall: 543.015, 0.00257631/step, 3.43508 hours remaining, 205.425781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 598.6478 1780.5515 1750.2510 101.9501 -212166.0946 18249.9577 0.0000 0.0000 34899.4134 -154785.3231 302.6658 -189684.7364 -154684.3211 299.6769 33.1545 66.8802 561727.4924 8.4067 8.4858 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 LDB: ============= START OF LOAD BALANCING ============== 547.042 LDB: ============== END OF LOAD BALANCING =============== 547.042 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 547.043 LDB: ============= START OF LOAD BALANCING ============== 547.301 LDB: Largest compute 5785 load 0.016884 is 14.2% of average load 0.118822 LDB: Average compute 0.001341 is 1.1% of average load 0.118822 LDB: TIME 547.304 LOAD: AVG 0.118822 MAX 0.168175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.949 MB LDB: TIME 547.305 LOAD: AVG 0.118822 MAX 0.168175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.156 MB LDB: TIME 547.305 LOAD: AVG 0.118822 MAX 0.168175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.156 MB LDB: ============== END OF LOAD BALANCING =============== 547.307 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 547.311 PRESSURE: 201000 157.928 65.3768 188.322 65.3772 8.30725 -39.4552 188.323 -39.4556 16.9232 GPRESSURE: 201000 213.456 123.444 128.986 -7.95104 39.5961 -93.8551 234.363 5.81082 22.3634 PRESSAVG: 201000 -2.21796 24.5967 10.0804 24.5967 4.51544 19.1669 10.0803 19.1669 0.732699 GPRESSAVG: 201000 -2.16442 24.2996 10.2169 24.5737 4.51479 18.8099 9.87886 19.5473 0.808904 TIMING: 201000 CPU: 545.597, 0.00258192/step Wall: 545.597, 0.00258192/step, 3.44184 hours remaining, 207.968750 MB of memory in use. ENERGY: 201000 575.5909 1793.9901 1766.4097 107.2610 -211937.9720 18230.1996 0.0000 0.0000 34702.2376 -154762.2832 300.9558 -189464.5208 -154671.0662 300.7798 61.0527 91.8051 561812.0926 1.0101 1.0531 PRESSURE: 202000 -58.4355 -77.9244 80.3012 -77.9238 -161.568 -61.3447 80.3003 -61.3473 -43.6398 GPRESSURE: 202000 16.6164 -113.919 20.4224 -117.386 -142.206 -69.7521 148.894 -83.2768 -40.0557 PRESSAVG: 202000 1.37196 8.71998 8.54879 8.71998 0.386512 55.3249 8.54883 55.3249 5.63557 GPRESSAVG: 202000 1.43152 9.12072 8.48517 8.46297 0.406654 55.6321 9.01374 55.0135 5.69978 TIMING: 202000 CPU: 548.159, 0.00256255/step Wall: 548.159, 0.00256255/step, 3.41531 hours remaining, 208.078125 MB of memory in use. ENERGY: 202000 600.8843 1762.0853 1744.1769 97.7571 -211919.1232 18046.6539 0.0000 0.0000 34337.8057 -155329.7600 297.7953 -189667.5657 -155232.5367 300.3966 -87.8810 -55.2150 562437.5045 2.4647 2.5127 PRESSURE: 203000 110.49 -30.6587 186.617 -30.6583 -98.4976 149.512 186.618 149.512 430.191 GPRESSURE: 203000 112.923 -5.60736 142.941 -86.9181 -56.4666 142.64 198.436 228.951 492.963 PRESSAVG: 203000 -10.3094 3.61211 21.0331 3.61211 3.14157 -20.7338 21.0331 -20.7338 14.0542 GPRESSAVG: 203000 -10.3336 3.25056 21.1939 3.39962 3.20118 -20.9424 20.984 -20.7224 13.9057 TIMING: 203000 CPU: 550.725, 0.00256597/step Wall: 550.725, 0.00256597/step, 3.41915 hours remaining, 208.078125 MB of memory in use. ENERGY: 203000 630.4507 1762.0503 1743.4064 97.9367 -212612.6860 18740.8561 0.0000 0.0000 34576.0820 -155061.9039 299.8617 -189637.9859 -154966.5919 299.4455 147.3945 183.1399 562619.0911 2.2955 2.2578 PRESSURE: 204000 32.0769 -56.9221 197.812 -56.9213 -35.662 201.828 197.811 201.828 -100.999 GPRESSURE: 204000 52.0944 -33.4609 210.698 -101.565 -12.5999 155.994 150.343 127.844 -59.1241 PRESSAVG: 204000 -10.694 -42.8257 17.4443 -42.8257 10.1831 -12.2111 17.4443 -12.2111 5.22196 GPRESSAVG: 204000 -10.5383 -42.7708 16.9545 -42.5089 9.93373 -12.0281 17.5631 -12.4662 5.25451 TIMING: 204000 CPU: 553.282, 0.00255678/step Wall: 553.282, 0.00255678/step, 3.4062 hours remaining, 208.078125 MB of memory in use. ENERGY: 204000 562.9257 1788.8766 1731.2351 103.9623 -211973.7448 18083.7867 0.0000 0.0000 34722.8693 -154980.0891 301.1347 -189702.9585 -154883.0460 299.7628 -34.8613 -6.5432 560735.3190 1.5704 1.5500 LDB: ============= START OF LOAD BALANCING ============== 557.308 LDB: ============== END OF LOAD BALANCING =============== 557.308 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 557.31 LDB: ============= START OF LOAD BALANCING ============== 557.566 LDB: Largest compute 5842 load 0.017629 is 14.8% of average load 0.118907 LDB: Average compute 0.001349 is 1.1% of average load 0.118907 LDB: TIME 557.57 LOAD: AVG 0.118907 MAX 0.167278 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.078 MB LDB: TIME 557.57 LOAD: AVG 0.118907 MAX 0.167278 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.316 MB LDB: TIME 557.57 LOAD: AVG 0.118907 MAX 0.167278 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 557.572 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 557.576 PRESSURE: 205000 -11.7407 -13.6093 80.9902 -13.609 264.082 162.94 80.9889 162.94 -2.23329 GPRESSURE: 205000 -0.763943 -106.005 1.75499 23.3321 309.619 94.6818 174.43 128.688 57.2209 PRESSAVG: 205000 14.1931 -22.7393 22.3354 -22.7393 -15.8456 30.6841 22.3353 30.6842 23.6853 GPRESSAVG: 205000 14.2142 -22.5324 22.0619 -22.8799 -15.8591 30.492 22.3195 30.8237 23.6769 TIMING: 205000 CPU: 555.859, 0.00257759/step Wall: 555.859, 0.00257759/step, 3.43321 hours remaining, 205.562500 MB of memory in use. ENERGY: 205000 603.8887 1800.4260 1733.0463 100.1507 -212389.3151 18467.7940 0.0000 0.0000 34943.0664 -154740.9429 303.0444 -189684.0094 -154655.3612 300.6702 83.3694 122.0254 562633.8463 7.3443 7.3440 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 -5.62143 6.17811 7.5796 6.17735 -4.5906 -244.843 7.57945 -244.844 -17.0538 GPRESSURE: 206000 19.3082 73.5994 -35.7726 8.72128 20.4646 -277.6 -84.4071 -221.815 40.8459 PRESSAVG: 206000 -6.9426 29.942 24.3798 29.9421 -0.334766 -7.0145 24.3798 -7.01449 9.10281 GPRESSAVG: 206000 -6.6783 30.4336 25.031 30.0498 -0.323862 -6.88245 24.3173 -7.27993 8.99859 TIMING: 206000 CPU: 558.472, 0.00261269/step Wall: 558.472, 0.00261269/step, 3.47924 hours remaining, 205.687500 MB of memory in use. ENERGY: 206000 590.9858 1828.2933 1725.5224 98.2001 -212427.3541 18358.7301 0.0000 0.0000 34834.0811 -154991.5414 302.0992 -189825.6225 -154896.4132 300.1058 -9.0886 26.8729 561504.7243 0.6085 0.6655 PRESSURE: 207000 255.586 75.0985 131.859 75.0978 -54.6474 -37.1792 131.86 -37.1787 -33.7069 GPRESSURE: 207000 220.564 140.339 169.778 -7.97944 19.6163 -33.125 83.6979 43.686 33.348 PRESSAVG: 207000 -40.8908 28.5159 4.29581 28.5158 47.6848 22.7008 4.29582 22.7007 18.3189 GPRESSAVG: 207000 -41.3379 28.4589 3.76858 28.3269 47.5994 22.3737 4.59866 23.4278 18.6209 TIMING: 207000 CPU: 561.032, 0.00255966/step Wall: 561.032, 0.00255966/step, 3.40791 hours remaining, 205.687500 MB of memory in use. ENERGY: 207000 602.4665 1822.1327 1757.5221 106.5430 -212134.3637 18216.4685 0.0000 0.0000 34479.0583 -155150.1726 299.0203 -189629.2309 -155052.8173 300.3290 55.7440 91.1762 560813.4321 8.3710 8.2941 PRESSURE: 208000 -270.773 -38.8932 51.2869 -38.8941 -302.437 27.2422 51.2871 27.2422 -185.227 GPRESSURE: 208000 -235.443 -78.9458 63.8878 -21.2766 -250.822 -14.0466 39.8197 87.1893 -168.601 PRESSAVG: 208000 -8.57413 -11.4909 -3.98282 -11.4909 -15.0151 -25.5162 -3.98283 -25.5162 31.7296 GPRESSAVG: 208000 -8.66877 -11.5543 -4.39549 -11.8474 -14.9353 -25.6778 -3.75093 -25.6583 31.702 TIMING: 208000 CPU: 563.596, 0.00256412/step Wall: 563.596, 0.00256412/step, 3.41313 hours remaining, 205.687500 MB of memory in use. ENERGY: 208000 627.2959 1799.1475 1721.2904 96.5773 -211820.0510 17935.1400 0.0000 0.0000 34572.5411 -155068.0590 299.8310 -189640.6000 -154978.1582 300.3398 -252.8125 -218.2886 563476.0239 2.7135 2.6993 LDB: ============= START OF LOAD BALANCING ============== 567.619 LDB: ============== END OF LOAD BALANCING =============== 567.619 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 567.62 LDB: ============= START OF LOAD BALANCING ============== 567.877 LDB: Largest compute 5842 load 0.017929 is 15.1% of average load 0.118904 LDB: Average compute 0.001345 is 1.1% of average load 0.118904 LDB: TIME 567.88 LOAD: AVG 0.118904 MAX 0.163526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.469 MB LDB: TIME 567.881 LOAD: AVG 0.118904 MAX 0.163526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: TIME 567.881 LOAD: AVG 0.118904 MAX 0.163526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 567.883 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 567.887 PRESSURE: 209000 -223.744 7.08325 -27.6652 7.08462 109.777 58.5308 -27.6643 58.5304 -172.091 GPRESSURE: 209000 -110.918 4.84156 -15.0872 6.63877 87.2085 25.6691 -137.64 108.917 -179.57 PRESSAVG: 209000 -39.2959 -8.85582 17.5882 -8.85585 4.49321 -28.7864 17.5882 -28.7864 29.0564 GPRESSAVG: 209000 -39.0939 -8.3549 18.0269 -8.95476 4.38494 -28.2343 17.2335 -29.107 29.1371 TIMING: 209000 CPU: 566.164, 0.00256828/step Wall: 566.164, 0.00256828/step, 3.41795 hours remaining, 206.109375 MB of memory in use. ENERGY: 209000 609.5597 1776.1035 1737.0395 108.9437 -211876.5335 18002.4361 0.0000 0.0000 34955.2908 -154687.1601 303.1504 -189642.4508 -154595.8188 300.3930 -95.3527 -67.7600 563045.5415 -1.9155 -1.8573 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: 210000 -128.855 -77.1846 -29.8175 -77.1838 76.1941 -69.7851 -29.8184 -69.7861 -291.709 GPRESSURE: 210000 -104.786 -12.8397 51.4031 -70.8135 102.477 -78.8018 -95.8522 -26.1228 -237.876 PRESSAVG: 210000 -64.2153 -18.0862 14.3501 -18.0861 23.7101 31.4285 14.3501 31.4285 56.9705 GPRESSAVG: 210000 -63.9806 -18.1575 13.9212 -17.6442 23.7523 31.582 14.4849 31.7687 56.5432 TIMING: 210000 CPU: 568.811, 0.00264717/step Wall: 568.811, 0.00264717/step, 3.52221 hours remaining, 206.109375 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: 210000 587.5212 1739.6942 1739.1051 104.9728 -212045.6770 18107.3023 0.0000 0.0000 34696.1331 -155070.9483 300.9029 -189767.0814 -154974.3589 300.8325 -114.7901 -80.0618 562559.6694 5.4884 5.4383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 PRESSURE: 211000 -136.699 -35.901 78.156 -35.9023 -87.6299 113.997 78.1565 113.997 -280.988 GPRESSURE: 211000 -96.6954 -2.05925 31.0762 -26.7111 -92.809 194.783 45.2441 96.7056 -213.177 PRESSAVG: 211000 -11.3474 1.37946 -10.9753 1.37948 14.4849 -4.399 -10.9753 -4.399 -12.0627 GPRESSAVG: 211000 -11.5657 1.61344 -10.7359 1.04322 14.4149 -4.95751 -11.3466 -4.04555 -11.8322 TIMING: 211000 CPU: 571.379, 0.00256727/step Wall: 571.379, 0.00256727/step, 3.41519 hours remaining, 206.457031 MB of memory in use. ENERGY: 211000 589.8097 1826.4285 1759.5674 108.4451 -211662.8454 17834.2123 0.0000 0.0000 34661.6925 -154882.6900 300.6042 -189544.3824 -154792.7666 299.8804 -168.4391 -134.2272 561256.9106 -2.9751 -2.9943 PRESSURE: 212000 28.6674 -48.8063 76.2362 -48.8058 -437.011 -24.3586 76.2349 -24.3603 -6.5129 GPRESSURE: 212000 53.2004 -26.7886 25.6208 -51.296 -367.987 29.5953 106.846 -59.6635 -9.91842 PRESSAVG: 212000 -17.2157 -3.39723 1.32604 -3.39721 -10.5433 -18.7799 1.32605 -18.7799 28.1225 GPRESSAVG: 212000 -17.38 -3.47124 1.19232 -3.05998 -10.3971 -18.4427 1.93098 -18.8856 28.0409 TIMING: 212000 CPU: 573.932, 0.00255311/step Wall: 573.932, 0.00255311/step, 3.39564 hours remaining, 206.457031 MB of memory in use. ENERGY: 212000 613.3775 1794.3099 1738.1092 99.0103 -212073.2144 18186.8367 0.0000 0.0000 34580.0007 -155061.5701 299.8957 -189641.5708 -154969.1422 300.4319 -138.2854 -108.2349 563187.3544 0.1212 0.0879 LDB: ============= START OF LOAD BALANCING ============== 577.955 LDB: ============== END OF LOAD BALANCING =============== 577.956 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 577.957 LDB: ============= START OF LOAD BALANCING ============== 578.216 LDB: Largest compute 5788 load 0.020016 is 16.8% of average load 0.118872 LDB: Average compute 0.001352 is 1.1% of average load 0.118872 LDB: TIME 578.219 LOAD: AVG 0.118872 MAX 0.164439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.547 MB LDB: TIME 578.22 LOAD: AVG 0.118872 MAX 0.164439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: TIME 578.22 LOAD: AVG 0.118872 MAX 0.164439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 578.222 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 578.226 PRESSURE: 213000 -35.4427 52.9043 219.218 52.9046 56.7738 -81.3677 219.218 -81.3691 -46.2138 GPRESSURE: 213000 -54.3246 -27.7209 225.093 72.5283 93.4039 -31.3883 163.434 -81.437 43.4582 PRESSAVG: 213000 17.5926 6.94236 -13.4667 6.94238 6.21241 8.40969 -13.4667 8.40964 -23.8654 GPRESSAVG: 213000 17.6599 6.7717 -13.1385 6.59682 6.17475 8.36961 -14.0914 8.47216 -23.874 TIMING: 213000 CPU: 576.509, 0.00257705/step Wall: 576.509, 0.00257705/step, 3.42676 hours remaining, 206.765625 MB of memory in use. ENERGY: 213000 603.8015 1754.9254 1740.1529 105.3605 -211905.6088 18111.1108 0.0000 0.0000 34550.2960 -155039.9618 299.6381 -189590.2577 -154950.9258 300.2633 -8.2942 27.5125 563592.1622 -0.0202 -0.0131 PRESSURE: 214000 426.518 -12.325 20.1176 -12.325 95.1258 -25.8368 20.1171 -25.8368 133.75 GPRESSURE: 214000 400.028 7.44558 -53.2893 40.8199 231.483 52.377 12.817 -22.7672 111.076 PRESSAVG: 214000 56.2633 14.3417 15.7 14.3417 -40.5367 -32.2543 15.7 -32.2543 -10.5314 GPRESSAVG: 214000 56.2462 14.3864 15.4264 14.2029 -40.5694 -32.1683 16.1691 -32.2088 -10.2623 TIMING: 214000 CPU: 579.06, 0.00255109/step Wall: 579.06, 0.00255109/step, 3.39154 hours remaining, 206.968750 MB of memory in use. ENERGY: 214000 592.1208 1803.3487 1748.8069 110.6518 -211876.1916 18320.2525 0.0000 0.0000 34512.2015 -154788.8095 299.3077 -189301.0110 -154700.5358 300.6480 218.4643 247.5288 560801.0496 1.7317 1.8048 PRESSURE: 215000 96.1203 19.6911 -87.2059 19.6901 -149.244 -198.018 -87.2056 -198.019 178.644 GPRESSURE: 215000 95.9083 45.3669 -125.335 40.7274 -90.4227 -161.817 -73.2805 -264.681 230.113 PRESSAVG: 215000 2.65976 15.15 -14.6998 15.15 7.68825 4.39839 -14.6998 4.39839 9.08958 GPRESSAVG: 215000 2.95615 15.2108 -14.8909 15.4374 7.45813 4.6713 -14.6493 4.29692 9.15144 TIMING: 215000 CPU: 581.619, 0.00255879/step Wall: 581.619, 0.00255879/step, 3.40106 hours remaining, 206.984375 MB of memory in use. ENERGY: 215000 597.6901 1755.3251 1758.4205 101.9908 -212289.4729 18318.2959 0.0000 0.0000 34498.1451 -155259.6055 299.1858 -189757.7505 -155162.2266 299.9668 41.8401 78.5329 560846.7982 6.4792 6.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 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: 216000 -11.269 -96.8467 131.97 -96.8477 -4.95117 104.985 131.971 104.985 -93.1638 GPRESSURE: 216000 60.9034 -167.611 44.517 -61.8374 -15.3242 106.134 124.021 23.7034 -67.0224 PRESSAVG: 216000 -38.8645 -11.6022 10.9303 -11.6022 2.89937 12.4862 10.9303 12.4862 33.6881 GPRESSAVG: 216000 -38.8281 -11.4622 11.179 -11.7056 2.805 12.6964 10.6492 12.395 33.8204 TIMING: 216000 CPU: 584.359, 0.00274041/step Wall: 584.359, 0.00274041/step, 3.6417 hours remaining, 206.984375 MB of memory in use. ENERGY: 216000 562.5185 1716.0152 1745.7599 104.8550 -212062.4892 18162.7833 0.0000 0.0000 34296.5230 -155474.0343 297.4372 -189770.5573 -155376.6250 298.7929 -36.4613 -7.1477 564345.8781 -0.7590 -0.7342 LDB: ============= START OF LOAD BALANCING ============== 588.389 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 588.389 LDB: =============== DONE WITH MIGRATION ================ 588.391 LDB: ============= START OF LOAD BALANCING ============== 588.648 LDB: Largest compute 5842 load 0.019392 is 16.3% of average load 0.118886 LDB: Average compute 0.001345 is 1.1% of average load 0.118886 LDB: TIME 588.651 LOAD: AVG 0.118886 MAX 0.166149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.508 MB LDB: TIME 588.652 LOAD: AVG 0.118886 MAX 0.166149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: TIME 588.652 LOAD: AVG 0.118886 MAX 0.166149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 588.654 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 588.658 Info: useSync: 0 useProxySync: 0 PRESSURE: 217000 90.0839 37.3935 -88.7073 37.3938 -45.5539 70.4594 -88.7082 70.4595 -154.6 GPRESSURE: 217000 79.3289 13.6823 -122.697 9.5172 -22.1551 75.4846 -62.2364 77.5275 -75.1295 PRESSAVG: 217000 4.88314 -5.03259 -36.8429 -5.03258 -15.5384 3.67881 -36.8429 3.67885 6.38112 GPRESSAVG: 217000 4.7246 -5.2422 -37.0925 -4.75575 -15.5567 3.26853 -36.7725 4.12233 6.60335 TIMING: 217000 CPU: 586.943, 0.0025843/step Wall: 586.943, 0.0025843/step, 3.43353 hours remaining, 208.703125 MB of memory in use. ENERGY: 217000 581.4456 1745.4653 1783.9101 109.0153 -212022.8378 18235.0104 0.0000 0.0000 34422.5655 -155145.4257 298.5303 -189567.9912 -155048.6718 299.3191 -36.6900 -5.9852 563609.1198 -1.4247 -1.4096 PRESSURE: 218000 -132.339 -111.176 71.012 -111.177 -216.701 32.7414 71.0131 32.7425 -187.676 GPRESSURE: 218000 -93.1484 -106.091 116.129 -102.449 -210.945 64.6938 8.10216 19.0873 -141.034 PRESSAVG: 218000 7.92018 4.67208 12.6687 4.67204 -24.6353 5.4107 12.6687 5.41072 14.2326 GPRESSAVG: 218000 7.82171 5.10169 13.005 4.28623 -24.4786 5.78428 12.5732 5.1013 14.0234 TIMING: 218000 CPU: 589.5, 0.00255616/step Wall: 589.5, 0.00255616/step, 3.39544 hours remaining, 208.773438 MB of memory in use. ENERGY: 218000 602.2399 1761.7153 1786.5625 101.0551 -212139.1148 18067.5848 0.0000 0.0000 34653.7019 -155166.2554 300.5349 -189819.9573 -155075.6456 299.2082 -178.9054 -148.3760 562568.3461 -0.8275 -0.8778 PRESSURE: 219000 -113.103 -123.815 -3.35792 -123.814 -338.687 -93.236 -3.35684 -93.2352 -85.3881 GPRESSURE: 219000 -89.3347 -113.406 72.6786 -143.309 -312.618 -117.193 -33.9942 -82.7303 -52.3694 PRESSAVG: 219000 -16.4233 -5.13543 -19.1331 -5.13541 4.22819 -17.993 -19.1331 -17.993 6.3384 GPRESSAVG: 219000 -16.0846 -5.24058 -19.0736 -5.08047 4.12246 -18.4605 -18.7909 -17.785 6.17412 TIMING: 219000 CPU: 592.056, 0.00255654/step Wall: 592.056, 0.00255654/step, 3.39523 hours remaining, 208.968750 MB of memory in use. ENERGY: 219000 627.2815 1808.3725 1759.2187 93.7196 -211829.3635 17938.5445 0.0000 0.0000 34587.3576 -155014.8691 299.9595 -189602.2267 -154922.3508 299.9407 -179.0595 -151.4406 562742.5193 -1.9522 -1.9294 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 PRESSURE: 220000 134.423 21.3909 11.7564 21.3897 -73.6866 -86.8016 11.7564 -86.8006 73.1243 GPRESSURE: 220000 147.472 -22.397 -27.3938 48.7034 -34.5823 -45.8032 57.9035 -90.5089 126.053 PRESSAVG: 220000 -27.8561 -1.21173 2.95846 -1.21173 26.8984 -27.9603 2.95848 -27.9602 -20.6784 GPRESSAVG: 220000 -28.0301 -1.77643 3.07085 -0.683818 26.9581 -27.9715 3.08055 -27.9866 -20.6263 TIMING: 220000 CPU: 594.7, 0.00264409/step Wall: 594.7, 0.00264409/step, 3.51077 hours remaining, 209.093750 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: 220000 584.3888 1811.7384 1777.0040 103.8880 -212401.4239 18284.6502 0.0000 0.0000 34588.6396 -155251.1148 299.9706 -189839.7545 -155160.4416 299.5456 44.6203 79.6476 560109.8142 -7.2120 -7.2328 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 LDB: ============= START OF LOAD BALANCING ============== 598.727 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 598.727 LDB: =============== DONE WITH MIGRATION ================ 598.728 LDB: ============= START OF LOAD BALANCING ============== 598.985 LDB: Largest compute 5842 load 0.019418 is 16.3% of average load 0.118854 LDB: Average compute 0.001349 is 1.1% of average load 0.118854 LDB: TIME 598.989 LOAD: AVG 0.118854 MAX 0.167531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.348 MB LDB: TIME 598.989 LOAD: AVG 0.118854 MAX 0.167531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: TIME 598.989 LOAD: AVG 0.118854 MAX 0.167531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.551 MB LDB: ============== END OF LOAD BALANCING =============== 598.991 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 598.995 PRESSURE: 221000 -78.6716 -130.86 -1.53155 -130.86 -65.3514 -88.3101 -1.53254 -88.3108 67.3267 GPRESSURE: 221000 -41.9981 -76.8176 -89.5689 -160.937 -57.534 -77.8899 -12.6418 -101.691 107.42 PRESSAVG: 221000 -2.28352 -24.9721 -1.805 -24.9721 -13.51 15.2534 -1.80499 15.2534 40.4796 GPRESSAVG: 221000 -1.94811 -24.5237 -2.18801 -25.3924 -13.4708 15.3502 -1.77299 15.1888 40.3501 TIMING: 221000 CPU: 597.28, 0.00257997/step Wall: 597.28, 0.00257997/step, 3.42491 hours remaining, 206.671875 MB of memory in use. ENERGY: 221000 656.5357 1750.5459 1787.3773 97.4941 -212402.7918 18388.5425 0.0000 0.0000 34522.6858 -155199.6105 299.3986 -189722.2963 -155104.0596 299.6186 -25.5654 2.6294 561025.3621 8.2287 8.3104 PRESSURE: 222000 -399.189 68.6098 31.3693 68.6098 -281.336 -136.579 31.3689 -136.58 -14.19 GPRESSURE: 222000 -338.552 166.671 17.3766 -22.9512 -201.359 -66.4918 13.8298 -186.772 -65.0231 PRESSAVG: 222000 10.2772 -12.441 -2.13031 -12.441 1.49972 -28.9732 -2.13031 -28.9733 11.4113 GPRESSAVG: 222000 10.3228 -12.8118 -1.74438 -12.1123 1.37088 -28.6323 -2.40517 -28.8439 11.2256 TIMING: 222000 CPU: 599.839, 0.00255879/step Wall: 599.839, 0.00255879/step, 3.39609 hours remaining, 206.875000 MB of memory in use. ENERGY: 222000 600.5898 1834.9356 1778.8656 117.7346 -212738.3075 18072.7277 0.0000 0.0000 34604.8986 -155728.5557 300.1116 -190333.4542 -155631.4238 299.4801 -231.5717 -201.6447 560976.5458 7.7294 7.6398 PRESSURE: 223000 -267.083 51.218 10.0553 51.2173 -49.3013 192.489 10.054 192.49 -74.4103 GPRESSURE: 223000 -162.315 38.7864 -11.2923 165.533 -50.2108 42.0206 85.7343 243.266 -77.1074 PRESSAVG: 223000 0.391263 -6.51012 8.49462 -6.51011 -3.69398 33.4367 8.49461 33.4367 0.528664 GPRESSAVG: 223000 0.261063 -6.28746 8.42916 -6.32313 -3.88062 33.365 8.44459 33.3461 0.81496 TIMING: 223000 CPU: 602.404, 0.002565/step Wall: 602.404, 0.002565/step, 3.40361 hours remaining, 206.875000 MB of memory in use. ENERGY: 223000 606.8731 1809.4715 1755.8993 89.8492 -212679.4738 18203.5728 0.0000 0.0000 34660.6100 -155553.1980 300.5948 -190213.8079 -155456.7370 298.9650 -130.2650 -96.5445 561630.5979 -0.9247 -0.9349 PRESSURE: 224000 257.555 16.2705 60.4325 16.2707 -134.752 -14.3541 60.4326 -14.3543 -188.918 GPRESSURE: 224000 318.358 96.7972 58.3364 7.96754 -119.355 -60.2772 148 58.2327 -153.42 PRESSAVG: 224000 18.283 -7.41808 7.9641 -7.4181 -33.7739 10.9174 7.96415 10.9174 42.7467 GPRESSAVG: 224000 18.1461 -7.54546 7.98771 -7.38463 -33.8202 10.7795 8.12779 11.0852 42.7131 TIMING: 224000 CPU: 604.967, 0.00256264/step Wall: 604.967, 0.00256264/step, 3.39977 hours remaining, 206.875000 MB of memory in use. ENERGY: 224000 584.2640 1769.1919 1752.1800 92.1681 -212033.9880 18132.6199 0.0000 0.0000 34396.1783 -155307.3858 298.3015 -189703.5642 -155212.9402 298.9803 -22.0385 15.1942 561833.6079 9.0853 9.0130 LDB: ============= START OF LOAD BALANCING ============== 608.991 LDB: ============== END OF LOAD BALANCING =============== 608.991 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 608.993 LDB: ============= START OF LOAD BALANCING ============== 609.25 LDB: Largest compute 5842 load 0.019454 is 16.4% of average load 0.118912 LDB: Average compute 0.001347 is 1.1% of average load 0.118912 LDB: TIME 609.254 LOAD: AVG 0.118912 MAX 0.166441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.102 MB LDB: TIME 609.254 LOAD: AVG 0.118912 MAX 0.166441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.102 MB LDB: TIME 609.255 LOAD: AVG 0.118912 MAX 0.166441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.102 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 609.256 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 609.261 PRESSURE: 225000 308.57 -94.8179 -30.0835 -94.8175 -146.16 10.6038 -30.0835 10.6037 27.0806 GPRESSURE: 225000 311.674 -73.9017 19.2062 6.52854 -77.3941 -8.43438 -26.0981 40.6359 47.7061 PRESSAVG: 225000 6.79267 -18.5552 -17.1053 -18.5552 -10.1631 30.0197 -17.1053 30.0198 -0.50844 GPRESSAVG: 225000 6.65483 -18.5466 -17.453 -18.3319 -10.4394 29.7487 -17.2981 29.8372 -0.456644 TIMING: 225000 CPU: 607.539, 0.00257263/step Wall: 607.539, 0.00257263/step, 3.41231 hours remaining, 207.312500 MB of memory in use. ENERGY: 225000 580.6196 1749.2460 1761.6570 100.5758 -212492.0818 18439.1896 0.0000 0.0000 34387.1098 -155473.6840 298.2228 -189860.7939 -155386.4611 298.7269 63.1637 93.9952 561053.2935 -1.2930 -1.4137 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 WRITING VELOCITIES TO RESTART FILE AT STEP 225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 226000 -42.811 -68.5315 -63.939 -68.5315 -203.58 3.87656 -63.9389 3.87677 -63.5642 GPRESSURE: 226000 50.5286 -54.9012 -87.3393 -112.045 -213.955 -31.5961 -138.956 44.978 -47.5503 PRESSAVG: 226000 5.21786 25.9557 -20.8359 25.9557 -34.2103 -20.764 -20.836 -20.764 31.7332 GPRESSAVG: 226000 5.1403 25.6914 -20.6091 25.7578 -34.2611 -20.6574 -20.9591 -20.6054 31.8636 TIMING: 226000 CPU: 610.162, 0.00262308/step Wall: 610.162, 0.00262308/step, 3.47849 hours remaining, 207.710938 MB of memory in use. ENERGY: 226000 585.4094 1750.6353 1756.2047 96.5862 -212278.5599 18282.7203 0.0000 0.0000 34498.7918 -155308.2123 299.1914 -189807.0040 -155211.0252 298.9546 -103.3182 -70.3255 563133.3315 0.9136 0.9143 PRESSURE: 227000 236.132 148.194 134.531 148.191 137.486 105.407 134.53 105.408 337.122 GPRESSURE: 227000 240.66 147.53 107.151 200.398 281.772 114.657 118.788 122.807 279.634 PRESSAVG: 227000 -26.2387 0.312803 39.6296 0.312806 -23.5386 17.8513 39.6296 17.8513 41.807 GPRESSAVG: 227000 -26.0092 0.525802 39.47 0.0087774 -23.1211 17.5553 39.9239 18.0944 41.5671 TIMING: 227000 CPU: 612.713, 0.00255022/step Wall: 612.713, 0.00255022/step, 3.38117 hours remaining, 207.710938 MB of memory in use. ENERGY: 227000 606.0501 1844.2299 1756.3121 94.5787 -213129.8916 18792.7235 0.0000 0.0000 34486.8171 -155549.1802 299.0876 -190035.9972 -155457.6795 298.9164 236.9135 267.3553 561540.8293 -2.6568 -2.5211 PRESSURE: 228000 -220.732 -24.0007 -23.6523 -23.9994 -196.889 55.7267 -23.6526 55.7274 -327.358 GPRESSURE: 228000 -141.112 62.7529 -24.0377 8.29596 -196.302 69.279 66.2466 -40.1636 -325.226 PRESSAVG: 228000 24.018 6.47355 15.2901 6.47353 -12.6037 -20.165 15.29 -20.165 -7.45884 GPRESSAVG: 228000 24.1264 6.07668 15.4721 6.59073 -12.6626 -19.9034 15.0291 -20.494 -7.57328 TIMING: 228000 CPU: 615.276, 0.00256379/step Wall: 615.276, 0.00256379/step, 3.39844 hours remaining, 207.710938 MB of memory in use. ENERGY: 228000 585.3525 1815.2901 1750.4394 106.5124 -212014.7963 17957.2896 0.0000 0.0000 34243.4499 -155556.4624 296.9770 -189799.9123 -155463.2023 299.1702 -248.3261 -220.8798 564441.3131 1.3185 1.2968 LDB: ============= START OF LOAD BALANCING ============== 619.303 LDB: ============== END OF LOAD BALANCING =============== 619.303 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 619.305 LDB: ============= START OF LOAD BALANCING ============== 619.562 LDB: Largest compute 5842 load 0.018899 is 15.9% of average load 0.118903 LDB: Average compute 0.001348 is 1.1% of average load 0.118903 LDB: TIME 619.565 LOAD: AVG 0.118903 MAX 0.16548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.02 MB LDB: TIME 619.566 LOAD: AVG 0.118903 MAX 0.16548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.152 MB LDB: TIME 619.566 LOAD: AVG 0.118903 MAX 0.16548 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.152 MB LDB: ============== END OF LOAD BALANCING =============== 619.568 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 619.572 PRESSURE: 229000 -147.743 132.703 -131.751 132.703 -5.01505 78.301 -131.75 78.3013 -241.625 GPRESSURE: 229000 -45.8649 148.356 -90.5784 52.2919 -36.8144 107.018 -113.985 37.1254 -202.77 PRESSAVG: 229000 -30.9942 -2.09453 -9.78279 -2.09457 -4.93803 -3.77937 -9.78279 -3.77939 17.8148 GPRESSAVG: 229000 -31.2229 -2.27351 -9.97893 -1.92987 -5.16007 -3.33954 -9.2469 -3.92644 18.2969 TIMING: 229000 CPU: 617.851, 0.00257442/step Wall: 617.851, 0.00257442/step, 3.41182 hours remaining, 207.109375 MB of memory in use. ENERGY: 229000 577.2514 1739.0042 1785.2772 116.4510 -212401.7615 18211.3654 0.0000 0.0000 34257.6309 -155714.7814 297.0999 -189972.4123 -155621.5100 298.6154 -131.4609 -95.1498 563062.4305 -6.0392 -6.0287 PRESSURE: 230000 -201.551 94.4025 -79.846 94.402 -215.046 -99.8097 -79.8473 -99.8092 -7.11518 GPRESSURE: 230000 -173.115 77.8302 -113.307 130.304 -184.881 -150.37 -75.1095 -127.243 36.7946 PRESSAVG: 230000 26.7834 24.0101 7.22997 24.0101 -28.9387 -5.21239 7.22995 -5.21237 2.32666 GPRESSAVG: 230000 27.062 24.1866 7.68329 23.7831 -29.1246 -5.53212 6.58368 -5.25937 2.12389 TIMING: 230000 CPU: 620.409, 0.00255782/step Wall: 620.409, 0.00255782/step, 3.38911 hours remaining, 207.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 578.9213 1745.1443 1750.9632 93.5838 -211837.2651 17935.5969 0.0000 0.0000 34262.1121 -155470.9434 297.1388 -189733.0555 -155372.4361 298.7594 -141.2374 -107.0671 561559.9705 0.0571 0.0204 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 218.231 19.3767 -120.165 19.3763 -77.6602 -64.7397 -120.163 -64.7391 269.691 GPRESSURE: 231000 260.737 25.4121 -167.041 -6.53833 -25.4699 -37.0758 -152.224 -20.7815 286.009 PRESSAVG: 231000 -6.30915 -25.8161 34.2032 -25.8161 27.5083 31.7332 34.2032 31.7332 -2.05134 GPRESSAVG: 231000 -6.75256 -25.7889 33.7447 -25.5857 27.7946 31.6859 34.7693 32.1708 -2.13284 TIMING: 231000 CPU: 622.982, 0.00257346/step Wall: 622.982, 0.00257346/step, 3.40912 hours remaining, 207.277344 MB of memory in use. ENERGY: 231000 600.4697 1757.1309 1743.9961 111.9336 -212746.0405 18640.7933 0.0000 0.0000 34590.0300 -155301.6869 299.9827 -189891.7169 -155206.5802 299.0120 136.7540 173.7587 561821.3574 6.3826 6.3031 PRESSURE: 232000 92.1282 65.5573 3.81191 65.5575 -131.552 84.2723 3.81163 84.2719 188.767 GPRESSURE: 232000 93.7067 129.05 33.4784 21.4921 -81.7713 63.411 -54.2734 100.233 242.407 PRESSAVG: 232000 28.0485 -18.7479 19.7887 -18.7479 -13.2197 -1.52273 19.7887 -1.52275 -5.58894 GPRESSAVG: 232000 28.215 -19.1831 19.75 -18.6916 -13.0389 -1.43954 19.7074 -1.91076 -5.94114 TIMING: 232000 CPU: 625.54, 0.00255822/step Wall: 625.54, 0.00255822/step, 3.38821 hours remaining, 207.277344 MB of memory in use. ENERGY: 232000 607.1623 1732.0266 1745.0855 107.0232 -212199.1076 18337.3370 0.0000 0.0000 34447.8906 -155222.5824 298.7500 -189670.4730 -155127.2082 299.8455 49.7813 84.7808 562636.9984 3.0799 3.0783 LDB: ============= START OF LOAD BALANCING ============== 629.567 LDB: ============== END OF LOAD BALANCING =============== 629.567 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 629.568 LDB: ============= START OF LOAD BALANCING ============== 629.825 LDB: Largest compute 5842 load 0.019262 is 16.2% of average load 0.118857 LDB: Average compute 0.001349 is 1.1% of average load 0.118857 LDB: TIME 629.829 LOAD: AVG 0.118857 MAX 0.168701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.098 MB LDB: TIME 629.829 LOAD: AVG 0.118857 MAX 0.168701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: TIME 629.829 LOAD: AVG 0.118857 MAX 0.168701 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 629.831 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 629.836 PRESSURE: 233000 -87.8212 114.085 -35.0122 114.085 -297.358 27.6671 -35.0112 27.6683 -212.024 GPRESSURE: 233000 -40.5465 114.652 -23.3155 81.5571 -241.904 -41.7757 3.62399 23.8023 -207.311 PRESSAVG: 233000 57.9349 10.926 -5.20864 10.926 -3.89106 -15.3394 -5.20861 -15.3394 -24.0626 GPRESSAVG: 233000 58.0454 11.0662 -5.25986 10.9901 -4.01018 -14.9676 -5.19066 -15.1991 -23.6854 TIMING: 233000 CPU: 628.116, 0.00257562/step Wall: 628.116, 0.00257562/step, 3.41055 hours remaining, 208.414062 MB of memory in use. ENERGY: 233000 605.9407 1729.6487 1760.2295 101.3808 -211688.0720 17955.3484 0.0000 0.0000 34768.2598 -154767.2641 301.5284 -189535.5239 -154667.4455 300.0338 -199.0677 -163.2537 562499.3005 9.9937 10.1166 PRESSURE: 234000 -103.478 -14.1613 -147.422 -14.1628 -212.414 83.3674 -147.422 83.3675 -125.742 GPRESSURE: 234000 -84.0193 25.9281 -56.3821 -107.193 -157.394 99.6764 -302.597 103.737 -113.947 PRESSAVG: 234000 20.5749 29.8268 1.98389 29.8268 48.2448 17.4345 1.98388 17.4345 -52.5582 GPRESSAVG: 234000 20.8005 30.0802 2.29201 29.6249 48.2604 17.4668 1.69457 17.4621 -52.8048 TIMING: 234000 CPU: 630.67, 0.00255415/step Wall: 630.67, 0.00255415/step, 3.38141 hours remaining, 208.500000 MB of memory in use. ENERGY: 234000 582.4228 1788.8039 1744.5411 95.4841 -211649.9745 18007.5252 0.0000 0.0000 34682.4952 -154748.7022 300.7846 -189431.1973 -154653.8261 301.0172 -147.2113 -118.4533 562196.6823 5.4205 5.4187 PRESSURE: 235000 -183.493 16.1403 -134.809 16.1391 -112.663 94.7614 -134.811 94.7619 407.947 GPRESSURE: 235000 -155.62 -38.5321 -227.118 11.5311 -49.5979 73.8644 -107.452 63.4061 410.008 PRESSAVG: 235000 -6.82776 19.184 10.1612 19.1841 -33.0568 16.9887 10.1612 16.9887 47.195 GPRESSAVG: 235000 -6.73279 18.6083 9.78351 19.6927 -32.9728 16.9696 10.2787 16.8956 47.2504 TIMING: 235000 CPU: 633.228, 0.00255815/step Wall: 633.228, 0.00255815/step, 3.38599 hours remaining, 208.500000 MB of memory in use. ENERGY: 235000 596.7498 1782.3014 1744.4707 103.7402 -212070.6257 18334.4559 0.0000 0.0000 34583.6417 -154925.2659 299.9273 -189508.9076 -154838.4549 300.9909 37.2637 68.2634 563015.7716 2.4368 2.5149 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES PRESSURE: 236000 -34.7857 136.819 -26.0181 136.817 -211.834 30.1922 -26.0182 30.1924 64.8754 GPRESSURE: 236000 -81.4697 112.267 -35.8593 135.94 -133.857 129.306 -4.46066 -40.4438 143.849 PRESSAVG: 236000 -25.0514 -6.74695 41.0674 -6.7469 -21.8981 6.30558 41.0673 6.30558 38.7563 GPRESSAVG: 236000 -24.8433 -6.40034 40.9544 -6.80506 -21.9853 6.46332 41.2403 6.63358 38.7195 TIMING: 236000 CPU: 635.879, 0.00265126/step Wall: 635.879, 0.00265126/step, 3.5085 hours remaining, 208.500000 MB of memory in use. ENERGY: 236000 582.5489 1760.6402 1758.8722 93.0185 -212125.3589 18065.8685 0.0000 0.0000 34765.7215 -155098.6891 301.5064 -189864.4106 -155005.8767 300.2080 -60.5815 -23.8259 562620.3517 -2.7311 -2.7031 LDB: ============= START OF LOAD BALANCING ============== 639.904 LDB: ============== END OF LOAD BALANCING =============== 639.904 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 639.906 LDB: ============= START OF LOAD BALANCING ============== 640.162 LDB: Largest compute 5842 load 0.019160 is 16.1% of average load 0.118897 LDB: Average compute 0.001351 is 1.1% of average load 0.118897 LDB: TIME 640.165 LOAD: AVG 0.118897 MAX 0.162486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.273 MB LDB: TIME 640.166 LOAD: AVG 0.118897 MAX 0.162486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.477 MB LDB: TIME 640.166 LOAD: AVG 0.118897 MAX 0.162486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.477 MB LDB: ============== END OF LOAD BALANCING =============== 640.168 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 640.172 PRESSURE: 237000 -135.756 -120.312 -40.0615 -120.312 356.632 -1.51879 -40.0633 -1.51889 -92.4989 GPRESSURE: 237000 -89.4085 -174.353 -23.7073 -126.58 355.152 -116.497 7.22223 16.3117 -36.7269 PRESSAVG: 237000 4.09414 -17.6212 -5.02924 -17.6211 -4.79744 -17.6519 -5.02926 -17.6519 -14.2891 GPRESSAVG: 237000 4.01041 -17.5409 -4.945 -17.4218 -4.83417 -17.7398 -5.00763 -17.5459 -14.0944 TIMING: 237000 CPU: 638.449, 0.0025695/step Wall: 638.449, 0.0025695/step, 3.39959 hours remaining, 207.101562 MB of memory in use. ENERGY: 237000 604.8002 1744.9119 1779.7011 102.6143 -212770.6461 18426.0269 0.0000 0.0000 34550.9945 -155561.5973 299.6441 -190112.5917 -155463.0556 299.5961 42.7923 76.3390 560587.8465 -4.9975 -4.9727 PRESSURE: 238000 46.2186 143.862 132.897 143.863 -210.879 -52.634 132.897 -52.6327 -205.978 GPRESSURE: 238000 73.4338 121.107 71.8631 137.168 -203.049 -33.6241 63.1792 -103.621 -142.716 PRESSAVG: 238000 5.53521 25.2526 -16.4568 25.2526 -30.3815 3.28484 -16.4568 3.28483 16.3093 GPRESSAVG: 238000 5.39337 25.0692 -16.5828 24.5988 -30.2938 3.41406 -16.6843 2.81309 16.4522 TIMING: 238000 CPU: 641.004, 0.00255475/step Wall: 641.004, 0.00255475/step, 3.37937 hours remaining, 207.171875 MB of memory in use. ENERGY: 238000 594.4733 1767.3849 1754.2770 108.4357 -212338.1428 18059.1152 0.0000 0.0000 34504.9690 -155549.4877 299.2450 -190054.4567 -155461.5995 298.6205 -123.5459 -90.7771 559370.2347 -2.8457 -2.8161 PRESSURE: 239000 104.901 83.6531 -95.0429 83.6533 -217.445 13.4092 -95.0433 13.4099 -205.91 GPRESSURE: 239000 146.575 171.533 -163.372 42.1926 -180.792 -7.44077 -65.4459 -31.652 -177.348 PRESSAVG: 239000 31.7615 21.6743 1.49046 21.6743 -29.0849 13.1371 1.49045 13.1372 10.4918 GPRESSAVG: 239000 31.6237 21.7623 1.19019 21.9147 -28.8878 13.126 1.96787 13.1057 10.6216 TIMING: 239000 CPU: 643.561, 0.00255713/step Wall: 643.561, 0.00255713/step, 3.3818 hours remaining, 207.171875 MB of memory in use. ENERGY: 239000 624.9497 1738.4696 1768.5626 95.9587 -212168.6248 18003.8199 0.0000 0.0000 34528.1076 -155408.7567 299.4457 -189936.8642 -155316.9609 299.1142 -106.1509 -70.5215 561512.2243 4.3895 4.4525 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 PRESSURE: 240000 -15.1896 -5.65903 -21.0707 -5.65857 -105.736 -49.1575 -21.0699 -49.1549 31.1887 GPRESSURE: 240000 30.326 3.96721 33.8705 16.8187 -75.706 -50.6236 -9.61938 -25.3759 59.6247 PRESSAVG: 240000 13.0172 26.0398 -6.82283 26.0398 -24.3393 -10.1389 -6.82285 -10.1389 10.5628 GPRESSAVG: 240000 13.0446 26.0877 -6.74695 26.1865 -24.2824 -10.2801 -6.95558 -9.68059 10.2773 TIMING: 240000 CPU: 646.164, 0.00260333/step Wall: 646.164, 0.00260333/step, 3.44218 hours remaining, 207.296875 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: 240000 631.4786 1810.9336 1737.3681 103.3101 -212487.3360 18313.0112 0.0000 0.0000 34283.7051 -155607.5293 297.3261 -189891.2344 -155513.6558 299.1655 -29.9122 4.7482 562736.9530 -0.2531 -0.3202 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 LDB: ============= START OF LOAD BALANCING ============== 650.192 LDB: ============== END OF LOAD BALANCING =============== 650.192 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 650.194 LDB: ============= START OF LOAD BALANCING ============== 650.451 LDB: Largest compute 5842 load 0.018948 is 15.9% of average load 0.118854 LDB: Average compute 0.001351 is 1.1% of average load 0.118854 LDB: TIME 650.454 LOAD: AVG 0.118854 MAX 0.167511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.57 MB LDB: TIME 650.455 LOAD: AVG 0.118854 MAX 0.167511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.574 MB LDB: TIME 650.455 LOAD: AVG 0.118854 MAX 0.167511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.574 MB LDB: ============== END OF LOAD BALANCING =============== 650.457 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 650.461 PRESSURE: 241000 -189.041 156.353 68.5458 156.352 -230.17 94.6341 68.5461 94.6338 -142.72 GPRESSURE: 241000 -148.844 183.063 115.808 144.683 -177.344 122.811 -9.34458 70.891 -150.967 PRESSAVG: 241000 26.5383 17.3101 -22.5296 17.3101 -15.6343 25.436 -22.5295 25.436 -2.05331 GPRESSAVG: 241000 26.2076 17.4938 -22.1687 17.4444 -15.6999 25.6629 -23.0957 25.6881 -2.03304 TIMING: 241000 CPU: 648.738, 0.00257366/step Wall: 648.738, 0.00257366/step, 3.40223 hours remaining, 206.285156 MB of memory in use. ENERGY: 241000 594.8912 1737.7898 1722.8477 107.0682 -212394.6149 18206.6606 0.0000 0.0000 34132.5156 -155892.8419 296.0149 -190025.3575 -155811.6322 297.8605 -187.3104 -159.0516 562612.9408 2.9502 2.8249 PRESSURE: 242000 -164.632 63.0421 -14.4266 63.0433 -115.905 -5.75694 -14.426 -5.75713 -256.495 GPRESSURE: 242000 -153.236 0.572276 -89.5612 36.9838 -44.7732 86.5646 32.7026 -46.3289 -217.49 PRESSAVG: 242000 -8.6868 1.11968 -0.424143 1.11966 7.91277 9.824 -0.424153 9.824 18.0127 GPRESSAVG: 242000 -8.62825 1.43771 -0.800705 0.648211 7.75266 9.55159 0.0848243 9.3603 18.153 TIMING: 242000 CPU: 651.301, 0.00256316/step Wall: 651.301, 0.00256316/step, 3.38764 hours remaining, 206.285156 MB of memory in use. ENERGY: 242000 633.5999 1752.1395 1744.0447 91.3169 -212682.9194 18132.6407 0.0000 0.0000 34333.2969 -155995.8807 297.7562 -190329.1777 -155900.1478 297.5087 -179.0107 -138.4994 561279.9666 5.7462 5.7591 PRESSURE: 243000 -182.828 -29.3898 -127.028 -29.3903 -125.433 -96.0061 -127.029 -96.0066 -240.556 GPRESSURE: 243000 -170.256 -26.158 -172.923 -56.994 -91.7394 -114.33 -156.345 -28.9319 -188.485 PRESSAVG: 243000 2.52896 25.0398 -14.2285 25.0398 34.9004 -10.7128 -14.2285 -10.7128 -38.7239 GPRESSAVG: 243000 2.71422 24.7412 -14.0982 24.8784 34.9515 -10.9322 -14.0347 -10.4188 -38.5479 TIMING: 243000 CPU: 653.862, 0.00256156/step Wall: 653.862, 0.00256156/step, 3.38481 hours remaining, 206.285156 MB of memory in use. ENERGY: 243000 576.7817 1772.8339 1777.3261 124.3449 -212284.4639 17941.0793 0.0000 0.0000 34248.2533 -155843.8446 297.0186 -190092.0980 -155750.4930 297.6530 -182.9390 -150.1603 562067.0676 -0.4315 -0.2941 PRESSURE: 244000 135.797 -38.133 -97.4901 -38.1333 218.869 49.489 -97.4905 49.4895 101 GPRESSURE: 244000 183.982 17.3911 -102.036 -50.9577 236.545 43.8016 -29.0275 68.8363 138.736 PRESSAVG: 244000 -17.8486 19.0946 3.78398 19.0947 28.8343 -3.39421 3.78399 -3.39422 -4.47535 GPRESSAVG: 244000 -17.8518 19.7373 3.38137 19.2884 29.1127 -3.21161 3.70872 -3.4821 -4.36906 TIMING: 244000 CPU: 656.422, 0.00255953/step Wall: 656.422, 0.00255953/step, 3.38142 hours remaining, 206.285156 MB of memory in use. ENERGY: 244000 582.3795 1745.5470 1761.2754 97.3246 -212914.0935 18650.4963 0.0000 0.0000 34336.5129 -155740.5578 297.7840 -190077.0707 -155645.0820 297.8836 151.8887 186.4211 560564.8666 2.1701 2.2973 LDB: ============= START OF LOAD BALANCING ============== 660.448 LDB: ============== END OF LOAD BALANCING =============== 660.448 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 660.45 LDB: ============= START OF LOAD BALANCING ============== 660.707 LDB: Largest compute 5842 load 0.018488 is 15.6% of average load 0.118840 LDB: Average compute 0.001351 is 1.1% of average load 0.118840 LDB: TIME 660.71 LOAD: AVG 0.11884 MAX 0.165588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.238 MB LDB: TIME 660.711 LOAD: AVG 0.11884 MAX 0.165588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.441 MB LDB: TIME 660.711 LOAD: AVG 0.11884 MAX 0.165588 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 660.713 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 660.717 PRESSURE: 245000 -186.133 106.663 32.0979 106.662 -148.701 -47.2901 32.0978 -47.2897 47.8875 GPRESSURE: 245000 -69.8559 121.716 74.4226 42.7597 -96.1934 -31.6291 69.0043 -94.6888 -13.1183 PRESSAVG: 245000 25.6359 28.3657 -13.5346 28.3657 -14.8655 -3.65826 -13.5346 -3.65832 -13.9404 GPRESSAVG: 245000 25.5589 28.357 -13.3315 28.5546 -14.5848 -3.45164 -13.8141 -3.93147 -13.8007 TIMING: 245000 CPU: 659.006, 0.00258387/step Wall: 659.006, 0.00258387/step, 3.41286 hours remaining, 205.878906 MB of memory in use. ENERGY: 245000 600.4130 1816.3092 1727.6520 91.9854 -212469.5036 18131.6187 0.0000 0.0000 34469.4148 -155632.1106 298.9366 -190101.5254 -155541.8093 298.7836 -95.6490 -59.7225 559589.0661 -1.0567 -0.9422 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 -14.5425 -24.0115 66.3661 -24.0133 -199.511 -81.698 66.3654 -81.6971 -187.386 GPRESSURE: 246000 27.4089 -44.078 92.7231 -85.686 -150.032 -80.4721 14.2772 -117.47 -171.949 PRESSAVG: 246000 21.311 -10.3823 6.20137 -10.3823 -9.20713 -2.48122 6.2014 -2.48129 14.1834 GPRESSAVG: 246000 21.192 -10.2848 6.57614 -10.8925 -9.58653 -2.65996 5.49827 -2.50249 14.5192 TIMING: 246000 CPU: 702.777, 0.0437711/step Wall: 702.777, 0.0437711/step, 57.8022 hours remaining, 206.410156 MB of memory in use. ENERGY: 246000 600.6490 1796.2917 1744.6917 112.2560 -212271.7788 18067.2570 0.0000 0.0000 34526.5928 -155424.0407 299.4325 -189950.6334 -155327.4638 299.5960 -133.8134 -98.1909 560993.5973 8.7624 8.7082 PRESSURE: 247000 -45.1406 -157.161 88.5391 -157.162 -85.9303 0.563033 88.5387 0.56267 -285.63 GPRESSURE: 247000 -8.39716 -142.448 137.596 -71.3144 -44.3481 -1.90887 72.7591 18.6903 -252.641 PRESSAVG: 247000 9.90069 -9.2902 -0.399918 -9.29021 -15.4516 -6.58159 -0.399889 -6.5816 6.30088 GPRESSAVG: 247000 9.91429 -9.60593 -0.574938 -9.12077 -15.4825 -6.83823 0.101775 -6.60086 6.28844 TIMING: 247000 CPU: 705.344, 0.00256674/step Wall: 705.344, 0.00256674/step, 3.38881 hours remaining, 206.410156 MB of memory in use. ENERGY: 247000 630.9342 1808.9514 1737.7222 90.1456 -211752.6850 18036.1337 0.0000 0.0000 34555.0736 -154893.7242 299.6795 -189448.7979 -154803.4606 299.6693 -138.9002 -101.7954 562443.6882 0.2500 0.2401 PRESSURE: 248000 139.775 23.4914 5.95787 23.491 -20.0903 107.629 5.95907 107.628 -137.257 GPRESSURE: 248000 162.716 -36.4289 47.0875 57.8795 21.3766 118.47 -101.802 151.501 -105.988 PRESSAVG: 248000 -11.0459 -15.6923 19.9279 -15.6923 12.0131 5.95804 19.928 5.95803 0.663698 GPRESSAVG: 248000 -10.9114 -16.0867 20.0638 -15.043 11.9132 5.82833 19.7085 6.09434 0.691505 TIMING: 248000 CPU: 707.911, 0.00256744/step Wall: 707.911, 0.00256744/step, 3.38902 hours remaining, 206.410156 MB of memory in use. ENERGY: 248000 625.0831 1797.6567 1748.3714 109.1577 -212399.8354 18261.0663 0.0000 0.0000 34791.5906 -155066.9096 301.7307 -189858.5002 -154970.5428 299.6910 -5.8574 26.0351 562209.7809 0.5436 0.5644 LDB: ============= START OF LOAD BALANCING ============== 711.937 LDB: ============== END OF LOAD BALANCING =============== 711.937 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 711.938 LDB: ============= START OF LOAD BALANCING ============== 712.196 LDB: Largest compute 5842 load 0.019740 is 16.6% of average load 0.118891 LDB: Average compute 0.001350 is 1.1% of average load 0.118891 LDB: TIME 712.199 LOAD: AVG 0.118891 MAX 0.167787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.379 MB LDB: TIME 712.2 LOAD: AVG 0.118891 MAX 0.167787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.449 MB LDB: TIME 712.2 LOAD: AVG 0.118891 MAX 0.167787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 712.202 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 712.206 PRESSURE: 249000 -151.454 -46.3787 18.7467 -46.3794 137.099 -90.4557 18.7478 -90.4552 -15.7505 GPRESSURE: 249000 -170.537 -61.7833 -11.7434 -21.6395 148.458 -78.0783 -34.3157 -94.8706 77.9185 PRESSAVG: 249000 -21.9143 -18.0873 15.4407 -18.0873 16.4482 -10.2222 15.4407 -10.2222 -0.718891 GPRESSAVG: 249000 -21.8266 -17.8813 15.2521 -18.3731 16.4316 -9.84363 15.4565 -10.1227 -0.865492 TIMING: 249000 CPU: 710.488, 0.00257691/step Wall: 710.488, 0.00257691/step, 3.4008 hours remaining, 206.710938 MB of memory in use. ENERGY: 249000 636.5553 1820.2053 1774.2453 111.6533 -212115.0495 18243.7793 0.0000 0.0000 34351.2318 -155177.3791 297.9117 -189528.6110 -155088.0517 300.0795 -10.0349 18.6132 562417.8984 -2.0617 -2.0868 PRESSURE: 250000 -122.096 -187.621 184.875 -187.621 102.607 -5.93686 184.875 -5.93528 -171.701 GPRESSURE: 250000 -88.0853 -118.088 116.164 -113.465 136.032 15.6683 226.684 -0.0246749 -144.121 PRESSAVG: 250000 13.2831 -9.48315 -17.5055 -9.48313 7.29761 -10.6998 -17.5055 -10.6998 -23.1893 GPRESSAVG: 250000 13.1074 -9.48162 -17.3603 -9.36382 7.18852 -10.3285 -17.5068 -10.6012 -23.0791 TIMING: 250000 CPU: 713.054, 0.00256587/step Wall: 713.054, 0.00256587/step, 3.38552 hours remaining, 206.914062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 616.1217 1701.9647 1770.4383 94.6702 -212161.2582 18080.5624 0.0000 0.0000 34511.8046 -155385.6963 299.3043 -189897.5009 -155295.5762 298.9130 -63.7298 -32.0579 562937.6115 -0.8695 -0.9277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 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: 251000 28.4897 101.777 141.473 101.776 186.005 -123.059 141.473 -123.059 390.593 GPRESSURE: 251000 7.4456 153.712 112.003 100.169 238.114 -148.328 117.777 -87.0771 452.272 PRESSAVG: 251000 -1.9484 -23.1019 2.031 -23.1019 26.3977 -12.5095 2.03098 -12.5095 -10.2962 GPRESSAVG: 251000 -1.88761 -23.2392 2.1146 -23.3556 26.7359 -12.929 2.167 -12.3256 -10.5031 TIMING: 251000 CPU: 715.739, 0.00268456/step Wall: 715.739, 0.00268456/step, 3.54138 hours remaining, 206.914062 MB of memory in use. ENERGY: 251000 593.9180 1734.7435 1733.1482 102.3793 -212493.0797 18599.3385 0.0000 0.0000 34676.6799 -155052.8724 300.7342 -189729.5523 -154956.4726 299.3410 201.6959 232.6107 563128.3634 4.7177 4.7817 PRESSURE: 252000 -127.365 -92.9382 59.3141 -92.938 37.8031 127.761 59.3155 127.76 -39.147 GPRESSURE: 252000 -113.13 -58.5585 32.9841 -153.593 35.0957 115.186 12.5172 159.434 32.8869 PRESSAVG: 252000 3.44768 22.8212 -1.67497 22.8212 -2.45118 -7.19795 -1.67498 -7.19798 14.2197 GPRESSAVG: 252000 3.30517 23.011 -1.85829 22.7151 -2.41921 -6.84885 -1.56956 -7.70681 14.4639 TIMING: 252000 CPU: 718.298, 0.00255912/step Wall: 718.298, 0.00255912/step, 3.37519 hours remaining, 206.914062 MB of memory in use. ENERGY: 252000 575.3969 1759.6380 1756.1192 101.4868 -212311.1952 18125.3605 0.0000 0.0000 34740.5592 -155252.6345 301.2881 -189993.1937 -155164.5529 299.8493 -42.9030 -15.0492 562422.5635 5.0721 5.1166 LDB: ============= START OF LOAD BALANCING ============== 722.32 LDB: ============== END OF LOAD BALANCING =============== 722.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 722.321 LDB: ============= START OF LOAD BALANCING ============== 722.578 LDB: Largest compute 5842 load 0.018482 is 15.6% of average load 0.118827 LDB: Average compute 0.001351 is 1.1% of average load 0.118827 LDB: TIME 722.581 LOAD: AVG 0.118827 MAX 0.165429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.859 MB LDB: TIME 722.582 LOAD: AVG 0.118827 MAX 0.165429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: TIME 722.582 LOAD: AVG 0.118827 MAX 0.165429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 722.584 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 722.588 PRESSURE: 253000 -60.322 59.0189 -51.1244 59.0174 -132.588 142.486 -51.1236 142.485 -137.989 GPRESSURE: 253000 15.2264 148.043 -136.142 23.8263 -154.243 94.0911 -39.5716 177.82 -91.0976 PRESSAVG: 253000 4.02469 -0.248951 -20.4809 -0.248975 26.4562 15.3087 -20.4808 15.3087 -18.129 GPRESSAVG: 253000 4.31469 -0.1679 -20.4266 -0.384843 26.0576 15.079 -20.479 15.7133 -18.0236 TIMING: 253000 CPU: 720.867, 0.00256949/step Wall: 720.867, 0.00256949/step, 3.38816 hours remaining, 206.382812 MB of memory in use. ENERGY: 253000 581.6406 1834.4487 1774.6252 90.4007 -212101.6449 18065.9255 0.0000 0.0000 34753.1358 -155001.4684 301.3972 -189754.6042 -154906.8590 300.2275 -110.2998 -76.7047 561176.6096 4.1173 4.1162 PRESSURE: 254000 230.803 142.088 -70.6537 142.088 55.3836 12.4067 -70.6537 12.4057 13.3154 GPRESSURE: 254000 311.074 -3.63522 -25.2838 224.452 123.048 -44.0099 -63.1768 51.4228 -23.5877 PRESSAVG: 254000 -1.89032 22.1871 -12.1652 22.1871 7.65924 -10.4284 -12.1652 -10.4284 -21.4187 GPRESSAVG: 254000 -2.02269 21.5244 -11.6994 22.7495 7.85862 -10.4777 -12.486 -10.499 -21.3228 TIMING: 254000 CPU: 723.421, 0.00255341/step Wall: 723.421, 0.00255341/step, 3.36624 hours remaining, 206.382812 MB of memory in use. ENERGY: 254000 594.1585 1810.0759 1783.0686 101.5394 -212455.9187 18566.7599 0.0000 0.0000 34559.9901 -155040.3264 299.7222 -189600.3165 -154948.3212 299.8820 99.8340 136.8449 562658.8935 -5.2166 -5.1623 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: 255000 -32.5287 182.989 121.183 182.989 -127.201 83.9884 121.183 83.9892 -53.4131 GPRESSURE: 255000 -2.39657 166.387 164.861 121.046 -126.528 147.549 55.7569 22.8501 9.59226 PRESSAVG: 255000 -13.1347 33.5729 -8.13056 33.5729 -0.969467 -2.05046 -8.13061 -2.05046 30.2876 GPRESSAVG: 255000 -13.0132 33.8448 -8.6702 33.4591 -1.22072 -1.80763 -7.74749 -2.56322 30.332 TIMING: 255000 CPU: 726.006, 0.00258575/step Wall: 726.006, 0.00258575/step, 3.40816 hours remaining, 206.507812 MB of memory in use. ENERGY: 255000 646.3412 1790.2675 1736.3307 104.7669 -212196.1234 18239.1576 0.0000 0.0000 34682.4342 -154996.8254 300.7841 -189679.2595 -154906.5660 301.1529 -71.0475 -39.7776 561828.3362 5.3945 5.3660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 PRESSURE: 256000 -345.83 113.953 55.5872 113.954 -217.261 -6.07311 55.5881 -6.07282 -23.4987 GPRESSURE: 256000 -286.335 184.029 27.4132 34.1844 -157.394 32.7398 -85.1823 -107.528 -52.794 PRESSAVG: 256000 30.2399 -19.1746 -7.73337 -19.1745 -0.978703 -27.6411 -7.73339 -27.641 -22.1895 GPRESSAVG: 256000 30.0307 -19.1741 -8.05873 -19.2674 -0.653934 -27.2725 -8.00559 -27.2078 -22.2858 TIMING: 256000 CPU: 728.573, 0.00256721/step Wall: 728.573, 0.00256721/step, 3.38301 hours remaining, 206.710938 MB of memory in use. ENERGY: 256000 632.8691 1760.1017 1762.5634 128.5174 -212218.6735 18120.1794 0.0000 0.0000 34691.5161 -155122.9265 300.8628 -189814.4426 -155019.6393 299.8791 -195.5297 -165.5076 562843.3929 2.3573 2.3637 LDB: ============= START OF LOAD BALANCING ============== 732.598 LDB: ============== END OF LOAD BALANCING =============== 732.599 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 732.6 LDB: ============= START OF LOAD BALANCING ============== 732.858 LDB: Largest compute 5842 load 0.020191 is 17.0% of average load 0.118879 LDB: Average compute 0.001353 is 1.1% of average load 0.118879 LDB: TIME 732.862 LOAD: AVG 0.118879 MAX 0.169614 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.895 MB LDB: TIME 732.863 LOAD: AVG 0.118879 MAX 0.169614 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: TIME 732.863 LOAD: AVG 0.118879 MAX 0.169614 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: ============== END OF LOAD BALANCING =============== 732.865 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 732.869 PRESSURE: 257000 100.81 51.0695 -62.2854 51.0697 46.0683 40.7136 -62.2854 40.7124 -19.9626 GPRESSURE: 257000 149.704 141.22 -81.5216 3.2916 110.477 -3.91289 -62.3898 70.282 -22.7914 PRESSAVG: 257000 14.418 3.43714 -19.7538 3.43711 43.3494 -7.95231 -19.7538 -7.95233 -29.0692 GPRESSAVG: 257000 14.6079 3.96224 -19.4741 3.95935 43.1908 -8.38496 -19.5508 -7.80471 -29.0357 TIMING: 257000 CPU: 731.15, 0.00257643/step Wall: 731.15, 0.00257643/step, 3.39444 hours remaining, 206.339844 MB of memory in use. ENERGY: 257000 608.4864 1836.4075 1743.6289 93.1370 -212370.3444 18329.8646 0.0000 0.0000 34460.2427 -155298.5772 298.8571 -189758.8199 -155202.1376 300.2576 42.3052 79.1296 561167.5137 9.5660 9.5877 PRESSURE: 258000 25.2382 54.4517 -104.513 54.4509 -44.8519 -112.629 -104.514 -112.63 82.5814 GPRESSURE: 258000 24.3591 195.878 -171.996 -117.737 -6.6178 -166.429 -21.1705 -100.693 150.503 PRESSAVG: 258000 -15.9236 -13.6643 28.7029 -13.6643 5.11277 -9.52772 28.7029 -9.52768 28.5688 GPRESSAVG: 258000 -15.7369 -13.7297 28.5863 -14.0969 5.16744 -9.1727 28.5485 -9.62592 28.4455 TIMING: 258000 CPU: 733.709, 0.00255894/step Wall: 733.709, 0.00255894/step, 3.37069 hours remaining, 206.382812 MB of memory in use. ENERGY: 258000 616.5586 1840.0268 1756.4158 91.9973 -212305.9328 18248.6206 0.0000 0.0000 34406.8616 -155345.4521 298.3941 -189752.3137 -155248.0509 299.3343 20.9892 56.0816 561543.6945 5.9193 5.9587 PRESSURE: 259000 19.7223 57.3232 96.0318 57.3207 -0.425901 102.313 96.0323 102.312 34.534 GPRESSURE: 259000 -14.1738 24.2015 147.826 62.1629 107.489 98.7761 88.1269 69.1268 63.4172 PRESSAVG: 259000 20.8604 -11.3057 10.9351 -11.3057 21.0778 -19.5895 10.9351 -19.5895 -32.8589 GPRESSAVG: 259000 20.6727 -12.0762 10.6867 -11.2145 21.3861 -19.6542 10.9203 -19.8103 -32.926 TIMING: 259000 CPU: 736.26, 0.00255069/step Wall: 736.26, 0.00255069/step, 3.35912 hours remaining, 206.382812 MB of memory in use. ENERGY: 259000 605.7287 1766.5117 1744.6242 116.6460 -212215.3695 18194.1293 0.0000 0.0000 34588.7423 -155198.9873 299.9715 -189787.7296 -155099.8810 299.5486 17.9435 52.2442 560986.6169 3.0264 3.0443 PRESSURE: 260000 -15.2779 -36.4817 10.6377 -36.4826 -33.3234 3.91426 10.6365 3.9123 5.68685 GPRESSURE: 260000 48.0335 75.6844 -57.2079 -82.3566 -47.9784 -4.51635 94.3608 61.3018 45.7399 PRESSAVG: 260000 -1.5797 -30.9877 16.2486 -30.9877 34.9657 4.0554 16.2486 4.05542 -28.4093 GPRESSAVG: 260000 -1.549 -30.6096 16.5534 -30.9993 34.7473 3.79848 16.1928 4.17483 -28.249 TIMING: 260000 CPU: 738.814, 0.00255488/step Wall: 738.814, 0.00255488/step, 3.36392 hours remaining, 206.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 601.5081 1847.6093 1750.5261 116.9702 -212209.0389 18149.4227 0.0000 0.0000 34696.2115 -155046.7909 300.9035 -189743.0024 -154962.9378 300.1273 -14.3048 15.2650 561383.7236 1.6589 1.6498 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 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 LDB: ============= START OF LOAD BALANCING ============== 742.862 LDB: ============== END OF LOAD BALANCING =============== 742.862 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 742.864 LDB: ============= START OF LOAD BALANCING ============== 743.12 LDB: Largest compute 5842 load 0.018232 is 15.3% of average load 0.118939 LDB: Average compute 0.001354 is 1.1% of average load 0.118939 LDB: TIME 743.124 LOAD: AVG 0.118939 MAX 0.170075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.539 MB LDB: TIME 743.124 LOAD: AVG 0.118939 MAX 0.170075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.539 MB LDB: TIME 743.124 LOAD: AVG 0.118939 MAX 0.170075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.539 MB LDB: ============== END OF LOAD BALANCING =============== 743.126 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 743.13 PRESSURE: 261000 9.09713 120.048 66.5795 120.05 10.0756 -89.4012 66.5798 -89.4016 35.4375 GPRESSURE: 261000 56.6493 99.0774 67.0143 104.69 38.2778 -187.339 107.461 3.99611 72.8342 PRESSAVG: 261000 -3.3352 -3.38982 -3.42566 -3.38982 -8.79941 7.78221 -3.4257 7.78219 25.1948 GPRESSAVG: 261000 -3.3878 -3.40613 -3.73746 -3.41438 -8.92999 7.19716 -2.88188 8.00548 25.307 TIMING: 261000 CPU: 741.406, 0.00259162/step Wall: 741.406, 0.00259162/step, 3.41158 hours remaining, 206.941406 MB of memory in use. ENERGY: 261000 606.9258 1815.0231 1736.0264 92.2775 -212165.2251 18197.5187 0.0000 0.0000 34625.1145 -155092.3391 300.2869 -189717.4537 -155001.1304 299.6133 18.2034 55.9204 560814.2999 4.3534 4.3297 PRESSURE: 262000 -189.114 -6.75186 -50.7789 -6.75237 -47.9656 51.4319 -50.7801 51.4313 104.189 GPRESSURE: 262000 -133.564 -12.0383 -48.3829 -7.98454 -61.395 26.0199 -75.0503 16.446 152.149 PRESSAVG: 262000 -38.4589 3.66796 -2.69005 3.66801 14.531 16.972 -2.69006 16.972 17.1286 GPRESSAVG: 262000 -38.8012 4.02172 -2.21525 3.36806 14.5996 17.508 -3.29989 16.4576 17.5343 TIMING: 262000 CPU: 743.958, 0.00255245/step Wall: 743.958, 0.00255245/step, 3.35931 hours remaining, 207.125000 MB of memory in use. ENERGY: 262000 612.0558 1754.7177 1774.2153 102.2169 -211936.2981 18130.1023 0.0000 0.0000 34498.2210 -155064.7691 299.1865 -189562.9902 -154977.9351 299.7237 -44.2968 -14.2699 561552.5396 -2.2665 -2.2224 PRESSURE: 263000 -109.447 -86.0564 -201.747 -86.057 -272.442 -131.827 -201.746 -131.827 -94.8121 GPRESSURE: 263000 -62.5942 -5.16482 -223.873 -194.37 -234.827 -18.8213 -111.376 -138.544 -70.1178 PRESSAVG: 263000 -6.70827 -18.6394 32.2991 -18.6393 -18.5861 13.82 32.2991 13.82 9.86293 GPRESSAVG: 263000 -6.51237 -18.6047 32.203 -18.0528 -18.6707 13.8761 32.6786 14.0005 9.69523 TIMING: 263000 CPU: 746.517, 0.00255822/step Wall: 746.517, 0.00255822/step, 3.36619 hours remaining, 207.125000 MB of memory in use. ENERGY: 263000 622.9352 1860.4237 1735.2967 92.1373 -212118.0508 17990.8244 0.0000 0.0000 34408.7033 -155407.7302 298.4101 -189816.4335 -155316.7300 299.8965 -158.9005 -122.5128 561281.5432 -5.1438 -5.1626 PRESSURE: 264000 -168.098 111.547 1.8615 111.548 -29.129 -47.8854 1.86205 -47.8848 -317.088 GPRESSURE: 264000 -153.059 244.761 19.6173 62.8063 17.1565 -29.8246 -67.8967 -29.922 -285.475 PRESSAVG: 264000 42.0221 19.7476 -6.35941 19.7476 -16.3128 23.9554 -6.35942 23.9554 -5.93229 GPRESSAVG: 264000 41.9718 19.8622 -6.36093 19.7869 -16.003 23.9641 -6.39759 24.2277 -6.00943 TIMING: 264000 CPU: 749.074, 0.00255743/step Wall: 749.074, 0.00255743/step, 3.36444 hours remaining, 207.125000 MB of memory in use. ENERGY: 264000 597.2446 1797.1421 1708.7149 91.1383 -211875.3760 17918.6892 0.0000 0.0000 34415.1099 -155347.3369 298.4657 -189762.4468 -155252.8449 299.3341 -171.4385 -140.4592 562127.6761 6.5923 6.6531 LDB: ============= START OF LOAD BALANCING ============== 753.097 LDB: ============== END OF LOAD BALANCING =============== 753.097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 753.098 LDB: ============= START OF LOAD BALANCING ============== 753.355 LDB: Largest compute 5842 load 0.019206 is 16.2% of average load 0.118871 LDB: Average compute 0.001349 is 1.1% of average load 0.118871 LDB: TIME 753.358 LOAD: AVG 0.118871 MAX 0.168576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.648 MB LDB: TIME 753.359 LOAD: AVG 0.118871 MAX 0.168576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.758 MB LDB: TIME 753.359 LOAD: AVG 0.118871 MAX 0.168576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.758 MB LDB: ============== END OF LOAD BALANCING =============== 753.361 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 753.365 PRESSURE: 265000 -122.672 -39.9556 -69.1426 -39.9568 -173.193 23.6802 -69.1434 23.6806 -279.605 GPRESSURE: 265000 -94.442 99.5522 -111.62 -54.1992 -207.284 87.1278 -14.2026 55.2979 -178.395 PRESSAVG: 265000 -2.54877 -20.1396 -16.3455 -20.1396 -18.1097 3.8388 -16.3455 3.83883 11.1519 GPRESSAVG: 265000 -2.57919 -20.2958 -16.6614 -20.387 -18.1061 4.44381 -15.8905 3.39873 11.3397 TIMING: 265000 CPU: 751.647, 0.0025731/step Wall: 751.647, 0.0025731/step, 3.38434 hours remaining, 206.359375 MB of memory in use. ENERGY: 265000 626.4994 1765.2402 1723.6701 95.2110 -211852.2335 17970.9981 0.0000 0.0000 34616.2604 -155054.3542 300.2102 -189670.6146 -154959.2229 299.0870 -191.8232 -160.0402 562405.9946 -3.1689 -3.1152 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 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: 266000 -22.6378 -79.7319 8.426 -79.7334 69.6848 107.644 8.4254 107.642 235.191 GPRESSURE: 266000 45.3034 -66.6012 -10.4017 -48.1802 30.9474 132.442 76.4108 147.829 308.694 PRESSAVG: 266000 19.8656 -41.3332 -3.28987 -41.3333 22.0265 12.5088 -3.28985 12.5088 -30.4977 GPRESSAVG: 266000 19.6272 -41.3849 -3.35929 -41.0452 21.7581 12.4341 -3.36294 12.5644 -30.2153 TIMING: 266000 CPU: 754.585, 0.00293771/step Wall: 754.585, 0.00293771/step, 3.86309 hours remaining, 206.359375 MB of memory in use. ENERGY: 266000 608.7101 1754.2078 1725.5200 108.1434 -212275.5123 18390.8480 0.0000 0.0000 34417.4450 -155270.6381 298.4859 -189688.0831 -155168.7399 299.3908 94.0794 128.3149 561260.4308 3.7981 3.7233 PRESSURE: 267000 -201.327 -49.2443 100.727 -49.2438 -119.436 -143.972 100.728 -143.972 -103.564 GPRESSURE: 267000 -227.664 -72.7335 27.4113 37.1945 -38.3451 -181.641 135.486 -103.41 -55.4033 PRESSAVG: 267000 -28.0403 21.6343 -9.71279 21.6343 7.69704 25.5913 -9.71282 25.5913 19.2278 GPRESSAVG: 267000 -27.7491 21.9547 -9.62782 21.5037 7.66736 25.3479 -9.78995 25.4505 18.9325 TIMING: 267000 CPU: 757.141, 0.00255562/step Wall: 757.141, 0.00255562/step, 3.35993 hours remaining, 206.359375 MB of memory in use. ENERGY: 267000 580.4463 1818.2482 1724.4702 107.1947 -212495.7758 18222.3706 0.0000 0.0000 34487.8872 -155555.1586 299.0968 -190043.0458 -155460.5341 299.4680 -141.4423 -107.1375 562033.0157 -0.3718 -0.3831 PRESSURE: 268000 76.0015 158.289 6.47405 158.289 193.815 28.0582 6.4743 28.059 -207.414 GPRESSURE: 268000 122.527 216.172 49.9788 130.137 170.233 57.5036 -29.1389 31.0655 -138.552 PRESSAVG: 268000 -7.62906 -15.7654 -6.02451 -15.7654 -4.59516 11.7707 -6.02449 11.7707 -2.15829 GPRESSAVG: 268000 -7.87974 -15.7686 -5.64246 -15.7678 -4.56897 11.6344 -6.24043 11.8794 -2.03786 TIMING: 268000 CPU: 759.696, 0.00255555/step Wall: 759.696, 0.00255555/step, 3.35914 hours remaining, 206.359375 MB of memory in use. ENERGY: 268000 616.6831 1744.2350 1769.1214 84.6859 -212444.1994 18306.3096 0.0000 0.0000 34377.6647 -155545.4996 298.1409 -189923.1643 -155449.4812 298.2600 20.8009 51.4025 561009.1865 -4.7942 -4.8289 LDB: ============= START OF LOAD BALANCING ============== 763.72 LDB: ============== END OF LOAD BALANCING =============== 763.721 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 763.722 LDB: ============= START OF LOAD BALANCING ============== 763.979 LDB: Largest compute 5842 load 0.018771 is 15.8% of average load 0.118860 LDB: Average compute 0.001351 is 1.1% of average load 0.118860 LDB: TIME 763.983 LOAD: AVG 0.11886 MAX 0.169569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.93 MB LDB: TIME 763.983 LOAD: AVG 0.11886 MAX 0.169569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: TIME 763.983 LOAD: AVG 0.11886 MAX 0.169569 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 763.985 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 763.989 PRESSURE: 269000 -278.487 128.459 122.725 128.459 166.383 50.4532 122.725 50.4546 42.7202 GPRESSURE: 269000 -257.864 87.3011 155.189 80.1839 195.629 63.5433 90.1678 45.065 90.0003 PRESSAVG: 269000 10.6099 9.66428 13.217 9.6643 -10.6639 1.20282 13.2171 1.20281 -9.93703 GPRESSAVG: 269000 10.7136 9.35997 13.2707 9.67427 -10.8163 1.39671 12.6499 1.4419 -9.86177 TIMING: 269000 CPU: 762.27, 0.00257363/step Wall: 762.27, 0.00257363/step, 3.38218 hours remaining, 207.027344 MB of memory in use. ENERGY: 269000 596.6679 1816.3025 1716.8031 117.6503 -212673.6897 18408.1173 0.0000 0.0000 34560.0616 -155458.0871 299.7228 -190018.1486 -155370.6069 299.1998 -23.1277 9.2551 562112.3094 -3.3303 -3.3215 PRESSURE: 270000 24.5896 -1.62636 146.917 -1.62656 -179.233 -37.6327 146.916 -37.6327 -27.0197 GPRESSURE: 270000 44.1557 -38.2541 200.207 3.09332 -160.357 10.5277 77.6953 -16.2275 23.16 PRESSAVG: 270000 10.6644 23.3513 -14.7997 23.3513 -20.4717 -29.7041 -14.7997 -29.7041 4.77658 GPRESSAVG: 270000 10.6784 23.594 -14.7201 23.5424 -20.5424 -29.2064 -14.8618 -29.7123 5.02455 TIMING: 270000 CPU: 764.823, 0.00255334/step Wall: 764.823, 0.00255334/step, 3.3548 hours remaining, 207.082031 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: 270000 588.6543 1778.0221 1747.8167 93.7367 -212546.8240 18250.6209 0.0000 0.0000 34269.2989 -155818.6744 297.2011 -190087.9732 -155720.3449 298.6439 -60.5543 -31.0138 561054.0934 -1.6769 -1.6132 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 -108.537 91.6863 29.1624 91.685 2.67282 -29.3409 29.1626 -29.34 209.58 GPRESSURE: 271000 -47.819 124.117 39.985 118.797 86.5073 -18.0891 46.7133 -62.8479 177.595 PRESSAVG: 271000 35.988 23.0674 -3.54359 23.0674 -15.2706 3.64394 -3.54355 3.64394 -22.1094 GPRESSAVG: 271000 36.0875 23.138 -3.65466 22.6047 -15.0721 3.38011 -3.37217 3.79791 -22.221 TIMING: 271000 CPU: 767.417, 0.002594/step Wall: 767.417, 0.002594/step, 3.4075 hours remaining, 207.277344 MB of memory in use. ENERGY: 271000 608.8734 1761.2085 1737.6221 102.1086 -212821.2585 18604.5874 0.0000 0.0000 34457.7231 -155549.1353 298.8352 -190006.8584 -155461.2473 298.9561 34.5721 72.0946 562626.5581 -0.4640 -0.4019 PRESSURE: 272000 -155.282 107.93 77.2653 107.93 -158.703 40.8055 77.2648 40.8052 -94.1573 GPRESSURE: 272000 -87.6574 34.0366 108.071 87.6921 -150.466 71.7225 8.46583 19.8577 -93.0985 PRESSAVG: 272000 -55.1388 7.62431 -6.01928 7.62432 -32.9011 0.55854 -6.01926 0.558568 89.3966 GPRESSAVG: 272000 -54.8154 7.22103 -5.52676 7.72178 -33.1947 0.730251 -6.13279 0.704646 89.4646 TIMING: 272000 CPU: 769.976, 0.00255879/step Wall: 769.976, 0.00255879/step, 3.36054 hours remaining, 207.277344 MB of memory in use. ENERGY: 272000 588.9488 1810.7200 1732.2016 104.6738 -212179.7839 17998.4847 0.0000 0.0000 34485.6685 -155459.0864 299.0776 -189944.7549 -155365.9286 298.4580 -136.0474 -110.4071 562427.8340 0.4522 0.4848 LDB: ============= START OF LOAD BALANCING ============== 774 LDB: ============== END OF LOAD BALANCING =============== 774 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 774.001 LDB: ============= START OF LOAD BALANCING ============== 774.257 LDB: Largest compute 5842 load 0.018606 is 15.6% of average load 0.118915 LDB: Average compute 0.001350 is 1.1% of average load 0.118915 LDB: TIME 774.26 LOAD: AVG 0.118915 MAX 0.166283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 774.26 LOAD: AVG 0.118915 MAX 0.166283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: TIME 774.261 LOAD: AVG 0.118915 MAX 0.166283 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.328 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 774.262 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 774.267 PRESSURE: 273000 -17.5379 51.7097 -89.2088 51.7103 -54.9728 185.191 -89.2068 185.191 46.7468 GPRESSURE: 273000 14.7678 1.33601 -28.5365 119.382 -30.5263 253.062 -22.6396 234.675 89.9339 PRESSAVG: 273000 -53.8201 18.3402 -18.1998 18.3402 28.742 31.3963 -18.1999 31.3963 26.8211 GPRESSAVG: 273000 -54.113 18.4483 -18.7012 18.6212 29.0996 31.5743 -18.1521 31.256 26.6629 TIMING: 273000 CPU: 772.54, 0.00256448/step Wall: 772.54, 0.00256448/step, 3.3673 hours remaining, 205.839844 MB of memory in use. ENERGY: 273000 570.8211 1788.1040 1709.9540 93.5549 -212366.8146 18128.6772 0.0000 0.0000 34526.4959 -155549.2076 299.4317 -190075.7034 -155443.9085 298.6801 -8.5880 24.7251 559496.5991 0.5810 0.5498 PRESSURE: 274000 111.683 -70.6243 -147.921 -70.6245 14.4133 105.506 -147.921 105.506 -56.705 GPRESSURE: 274000 152.996 -56.3796 -191.733 30.4105 50.2506 77.8268 -126.512 73.4393 -39.1797 PRESSAVG: 274000 24.6612 11.5046 -36.7926 11.5046 -14.0952 22.0857 -36.7927 22.0857 -19.3592 GPRESSAVG: 274000 24.9602 11.2428 -36.8255 11.4947 -14.3034 22.037 -36.716 21.5596 -19.5395 TIMING: 274000 CPU: 775.099, 0.00255869/step Wall: 775.099, 0.00255869/step, 3.35899 hours remaining, 206.042969 MB of memory in use. ENERGY: 274000 567.0644 1766.3317 1745.5798 102.3102 -212590.6026 18377.3665 0.0000 0.0000 34434.8370 -155597.1129 298.6368 -190031.9500 -155503.7545 298.8390 23.1304 54.6890 561283.9618 -2.9311 -2.9609 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 275000 -56.2341 116.588 65.5535 116.588 227.366 155.45 65.5539 155.447 16.1469 GPRESSURE: 275000 -26.7 114.067 11.3211 109.005 240.642 107.564 40.9209 151.646 71.8215 PRESSAVG: 275000 28.1668 -7.57077 14.7564 -7.57076 8.92522 8.14458 14.7564 8.14455 -3.79629 GPRESSAVG: 275000 28.0923 -7.69888 15.3738 -7.82804 8.84447 8.00664 14.6553 8.74959 -3.58666 TIMING: 275000 CPU: 777.665, 0.00256554/step Wall: 777.665, 0.00256554/step, 3.36727 hours remaining, 206.042969 MB of memory in use. ENERGY: 275000 617.9052 1780.3792 1732.0158 118.1960 -212655.1099 18411.9276 0.0000 0.0000 34579.2886 -155415.3977 299.8895 -189994.6862 -155321.5956 299.6693 62.4264 95.2546 561237.7258 11.0986 11.1167 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 276000 -182.662 103.296 24.5681 103.294 -51.9196 -141.861 24.5673 -141.863 -73.4906 GPRESSURE: 276000 -178.84 90.6047 23.5134 -17.6455 13.6835 -179.044 -25.9334 -128.644 -49.8125 PRESSAVG: 276000 -18.2054 -24.1546 -15.6755 -24.1546 15.8722 6.52014 -15.6755 6.52014 -11.2015 GPRESSAVG: 276000 -17.8838 -23.8815 -15.946 -24.1985 16.035 6.76887 -15.7243 6.19652 -11.4318 TIMING: 276000 CPU: 780.229, 0.00256399/step Wall: 780.229, 0.00256399/step, 3.36453 hours remaining, 206.042969 MB of memory in use. ENERGY: 276000 606.6305 1752.1487 1757.9001 108.8931 -212048.9860 18149.8138 0.0000 0.0000 34461.3181 -155212.2817 298.8664 -189673.5998 -155119.4024 299.1964 -102.6908 -71.6563 563800.9700 -4.5116 -4.4269 LDB: ============= START OF LOAD BALANCING ============== 784.25 LDB: ============== END OF LOAD BALANCING =============== 784.251 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 784.252 LDB: ============= START OF LOAD BALANCING ============== 784.507 LDB: Largest compute 5842 load 0.018220 is 15.3% of average load 0.118881 LDB: Average compute 0.001353 is 1.1% of average load 0.118881 LDB: TIME 784.511 LOAD: AVG 0.118881 MAX 0.165913 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.84 MB LDB: TIME 784.512 LOAD: AVG 0.118881 MAX 0.165913 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.84 MB LDB: TIME 784.512 LOAD: AVG 0.118881 MAX 0.165913 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 784.514 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 784.518 PRESSURE: 277000 164.286 -90.2818 39.661 -90.2816 -89.3122 -1.93529 39.6603 -1.93559 281.888 GPRESSURE: 277000 211.145 0.885376 8.02176 -125.086 -37.5461 -14.2607 24.9659 52.8488 279.806 PRESSAVG: 277000 -9.66867 -23.2249 3.14763 -23.2249 21.2662 -38.3687 3.14761 -38.3687 10.3922 GPRESSAVG: 277000 -9.61376 -23.03 3.26687 -23.3764 21.3518 -38.5601 2.75998 -38.3084 10.3428 TIMING: 277000 CPU: 782.797, 0.00256826/step Wall: 782.797, 0.00256826/step, 3.36942 hours remaining, 206.339844 MB of memory in use. ENERGY: 277000 631.7465 1841.1795 1742.1987 99.3405 -212632.0959 18474.3116 0.0000 0.0000 34481.8640 -155361.4551 299.0446 -189843.3191 -155266.8419 299.3329 118.9540 151.1350 560576.9297 7.3299 7.3603 PRESSURE: 278000 -97.1057 -96.8551 29.4807 -96.8556 -112.39 56.5276 29.4816 56.5286 -195.231 GPRESSURE: 278000 -47.993 -81.0611 -3.10771 -101.556 -108.197 71.0619 -2.96333 71.5166 -154.653 PRESSAVG: 278000 -24.7887 -34.2113 -0.435341 -34.2112 39.0504 -18.6849 -0.435383 -18.6849 -15.2488 GPRESSAVG: 278000 -24.827 -34.1723 -0.61549 -34.096 38.9952 -18.9268 0.00493076 -18.464 -15.2128 TIMING: 278000 CPU: 785.355, 0.00255818/step Wall: 785.355, 0.00255818/step, 3.35549 hours remaining, 206.410156 MB of memory in use. ENERGY: 278000 602.1510 1767.5148 1743.0381 85.4742 -212411.7350 18160.8084 0.0000 0.0000 34640.1925 -155412.5560 300.4177 -190052.7485 -155318.2681 299.3570 -134.9090 -103.6144 561583.7248 -0.3290 -0.3482 PRESSURE: 279000 -342.004 39.9407 -11.562 39.9408 -174.711 -138.839 -11.5613 -138.839 -268.399 GPRESSURE: 279000 -300.701 23.4703 -31.4706 -13.7777 -106.934 -134.31 -5.72198 -57.327 -279.301 PRESSAVG: 279000 26.9803 41.7236 2.5899 41.7236 -30.8072 -30.3397 2.58988 -30.3398 8.897 GPRESSAVG: 279000 26.8043 41.9716 2.37 41.977 -30.6429 -30.4875 2.41963 -30.3293 8.76509 TIMING: 279000 CPU: 787.916, 0.00256103/step Wall: 787.916, 0.00256103/step, 3.35851 hours remaining, 206.410156 MB of memory in use. ENERGY: 279000 582.4762 1833.5697 1736.1965 102.5752 -211837.7348 17889.4596 0.0000 0.0000 34236.1183 -155457.3394 296.9134 -189693.4577 -155366.8394 299.1119 -261.7047 -228.9784 562264.7582 1.6901 1.6422 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 280000 WRITING COORDINATES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 280000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 280000 285.999 93.0281 132.899 93.0294 29.3131 -22.2391 132.898 -22.2394 292.655 GPRESSURE: 280000 284.107 124.806 115.876 36.284 98.2029 23.2765 122.937 -90.2415 309.573 PRESSAVG: 280000 30.4821 6.09205 40.2996 6.09206 -9.31749 20.1261 40.2996 20.1261 -12.1027 GPRESSAVG: 280000 30.1456 6.41077 40.8868 5.75951 -9.4802 20.2063 40.5195 19.9862 -11.9329 TIMING: 280000 CPU: 790.784, 0.00286785/step Wall: 790.784, 0.00286785/step, 3.76007 hours remaining, 206.535156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 563.4126 1786.4790 1716.0115 102.6619 -212719.9012 18619.4243 0.0000 0.0000 34538.3580 -155393.5540 299.5346 -189931.9120 -155299.5156 298.4993 202.6556 230.6278 561209.4871 3.0207 2.9108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 LDB: ============= START OF LOAD BALANCING ============== 794.858 LDB: ============== END OF LOAD BALANCING =============== 794.858 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 794.859 LDB: ============= START OF LOAD BALANCING ============== 795.115 LDB: Largest compute 5842 load 0.017377 is 14.6% of average load 0.118842 LDB: Average compute 0.001355 is 1.1% of average load 0.118842 LDB: TIME 795.119 LOAD: AVG 0.118842 MAX 0.167666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.109 MB LDB: TIME 795.119 LOAD: AVG 0.118842 MAX 0.167666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: TIME 795.119 LOAD: AVG 0.118842 MAX 0.167666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.113 MB LDB: ============== END OF LOAD BALANCING =============== 795.121 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 795.126 PRESSURE: 281000 -380.506 -136.421 40.8766 -136.422 -67.1131 -128.63 40.8774 -128.632 -307.8 GPRESSURE: 281000 -373.909 -168.77 112.328 -110.217 14.2021 -235.647 69.4717 -47.0708 -303.664 PRESSAVG: 281000 3.69066 18.5006 -11.6465 18.5006 7.39932 15.9917 -11.6465 15.9917 -33.5304 GPRESSAVG: 281000 4.13864 18.1757 -11.9058 18.7895 7.31964 15.9977 -11.6228 16.0662 -33.901 TIMING: 281000 CPU: 793.399, 0.00261546/step Wall: 793.399, 0.00261546/step, 3.42844 hours remaining, 205.367188 MB of memory in use. ENERGY: 281000 614.1779 1825.2453 1740.0336 114.8867 -212250.8067 18049.6471 0.0000 0.0000 34381.5121 -155525.3041 298.1743 -189906.8162 -155440.1500 298.9963 -251.8063 -221.1235 562709.1390 -7.4802 -7.4809 PRESSURE: 282000 16.9897 109.698 62.7069 109.697 -245.938 5.24681 62.7061 5.24749 55.97 GPRESSURE: 282000 15.2734 40.1566 26.4262 150.042 -156.895 -32.1743 69.445 4.05516 65.0188 PRESSAVG: 282000 9.27869 4.5924 -6.66787 4.59235 -12.4107 -17.6917 -6.66787 -17.6917 14.7097 GPRESSAVG: 282000 9.20171 4.40601 -6.70778 4.34615 -12.2925 -17.7087 -6.53155 -17.7818 14.5059 TIMING: 282000 CPU: 795.947, 0.00254788/step Wall: 795.947, 0.00254788/step, 3.33914 hours remaining, 205.464844 MB of memory in use. ENERGY: 282000 585.1422 1779.8925 1750.0361 106.7370 -212375.9145 18174.8005 0.0000 0.0000 34337.1106 -155642.1957 297.7892 -189979.3063 -155555.7301 298.8286 -57.6593 -25.5342 561759.6612 3.8593 3.8051 PRESSURE: 283000 -67.1547 -61.6254 -4.79029 -61.6248 93.8734 -15.8631 -4.79066 -15.8644 93.8925 GPRESSURE: 283000 33.031 40.7491 -18.6172 -95.1516 117.664 34.6756 -44.3417 59.8122 72.4703 PRESSAVG: 283000 -1.20834 5.59155 16.2066 5.59155 2.41525 13.721 16.2066 13.721 -1.6148 GPRESSAVG: 283000 -1.27533 5.6156 16.1785 5.80388 2.5964 14.2672 16.1471 13.5811 -1.69033 TIMING: 283000 CPU: 798.504, 0.00255671/step Wall: 798.504, 0.00255671/step, 3.35 hours remaining, 205.464844 MB of memory in use. ENERGY: 283000 590.1020 1800.9040 1750.0677 109.2244 -212573.8856 18393.6126 0.0000 0.0000 34526.4857 -155403.4893 299.4316 -189929.9750 -155321.9688 298.9629 40.2037 74.3885 561850.9015 -0.1360 -0.1231 PRESSURE: 284000 34.3114 -22.7867 -54.8036 -22.7869 -137.702 -162.695 -54.8043 -162.696 -183.368 GPRESSURE: 284000 52.8942 0.342339 18.9783 -32.0726 -95.6474 -154.21 -81.3589 -119.053 -160.907 PRESSAVG: 284000 18.7176 15.2913 -10.0792 15.2912 -6.22268 24.9004 -10.0792 24.9004 2.86668 GPRESSAVG: 284000 18.7117 15.3274 -9.87288 15.2199 -6.39048 24.4067 -10.2853 25.0914 3.14308 TIMING: 284000 CPU: 801.056, 0.00255203/step Wall: 801.056, 0.00255203/step, 3.34316 hours remaining, 205.464844 MB of memory in use. ENERGY: 284000 564.6745 1773.2327 1733.4799 107.4448 -212276.8934 18081.5945 0.0000 0.0000 34614.8052 -155401.6620 300.1975 -190016.4672 -155307.4480 299.0402 -95.5861 -67.8869 560223.5611 5.1205 5.1548 LDB: ============= START OF LOAD BALANCING ============== 805.077 LDB: ============== END OF LOAD BALANCING =============== 805.077 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 805.079 LDB: ============= START OF LOAD BALANCING ============== 805.335 LDB: Largest compute 5842 load 0.018509 is 15.6% of average load 0.118879 LDB: Average compute 0.001350 is 1.1% of average load 0.118879 LDB: TIME 805.339 LOAD: AVG 0.118879 MAX 0.166564 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.141 MB LDB: TIME 805.339 LOAD: AVG 0.118879 MAX 0.166564 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.141 MB LDB: TIME 805.339 LOAD: AVG 0.118879 MAX 0.166564 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 805.341 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 805.346 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 285000 -60.5178 38.9021 78.2908 38.902 -170.797 3.60444 78.2915 3.60373 -95.7454 GPRESSURE: 285000 -11.4262 41.4118 76.2752 17.5245 -130.89 36.652 96.4392 -48.6757 -79.155 PRESSAVG: 285000 -0.520388 -9.5661 13.2277 -9.56616 -21.124 -7.58125 13.2277 -7.58123 25.8888 GPRESSAVG: 285000 -0.443385 -9.75357 13.1203 -9.37778 -20.8804 -7.41054 13.4439 -7.22337 25.7138 TIMING: 285000 CPU: 803.654, 0.00259833/step Wall: 803.654, 0.00259833/step, 3.4031 hours remaining, 207.882812 MB of memory in use. ENERGY: 285000 580.8824 1766.6578 1764.3622 99.2525 -212103.3208 18003.1875 0.0000 0.0000 34517.2601 -155371.7183 299.3516 -189888.9785 -155272.5154 299.4705 -109.0201 -73.8237 561232.6588 1.4148 1.4633 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 PRESSURE: 286000 -125.79 190.01 36.2786 190.011 50.5699 -48.5371 36.2791 -48.5385 -319.073 GPRESSURE: 286000 -64.344 110.083 -24.8214 201.463 32.2199 -57.5028 35.7466 42.8312 -263.854 PRESSAVG: 286000 10.2293 -23.9095 -32.4042 -23.9095 -43.7404 -5.30903 -32.4042 -5.30901 16.6257 GPRESSAVG: 286000 10.1175 -23.4304 -32.4905 -24.1444 -43.8746 -4.96719 -32.216 -5.46802 16.9325 TIMING: 286000 CPU: 806.213, 0.00255839/step Wall: 806.213, 0.00255839/step, 3.35008 hours remaining, 207.953125 MB of memory in use. ENERGY: 286000 594.0884 1770.7527 1778.7764 112.8925 -211910.6685 18056.2481 0.0000 0.0000 34501.2230 -155096.6875 299.2125 -189597.9105 -155002.1532 299.8570 -131.4309 -98.6595 563131.8510 -5.6285 -5.6082 PRESSURE: 287000 -182.051 72.857 122.144 72.8552 54.519 -180.655 122.143 -180.653 57.176 GPRESSURE: 287000 -166.809 28.3395 111.482 134.033 81.9147 -163.129 207.729 -163.051 108.275 PRESSAVG: 287000 29.247 4.17774 -22.8767 4.17776 -2.66577 -25.1982 -22.8767 -25.1982 -6.14781 GPRESSAVG: 287000 29.5349 3.72457 -22.6285 4.22074 -2.54126 -25.2164 -23.021 -25.1718 -6.55326 TIMING: 287000 CPU: 808.77, 0.00255691/step Wall: 808.77, 0.00255691/step, 3.34741 hours remaining, 207.953125 MB of memory in use. ENERGY: 287000 588.3437 1806.7454 1729.0784 102.6199 -211967.9148 18351.3595 0.0000 0.0000 34451.0433 -154938.7247 298.7773 -189389.7680 -154842.7202 299.9886 -23.4520 7.7937 565389.1422 6.8111 6.8135 PRESSURE: 288000 71.2565 63.9326 22.0652 63.9318 66.6667 30.138 22.0647 30.1376 121.088 GPRESSURE: 288000 92.8599 136.944 29.6278 16.0922 131.177 55.8014 -75.4847 -29.2605 134.36 PRESSAVG: 288000 -20.1872 26.8322 -6.67533 26.8322 -4.90838 -13.1375 -6.67532 -13.1375 29.0552 GPRESSAVG: 288000 -20.2825 26.9591 -7.04576 26.294 -5.01368 -13.4343 -7.01079 -13.1995 29.189 TIMING: 288000 CPU: 811.326, 0.00255593/step Wall: 811.326, 0.00255593/step, 3.34543 hours remaining, 207.953125 MB of memory in use. ENERGY: 288000 612.8547 1749.8471 1768.3442 101.2428 -212121.8969 18411.7241 0.0000 0.0000 34747.0621 -154730.8219 301.3445 -189477.8840 -154631.9165 300.6287 86.3370 119.4657 562025.2777 1.3199 1.2976 LDB: ============= START OF LOAD BALANCING ============== 815.348 LDB: ============== END OF LOAD BALANCING =============== 815.348 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 815.349 LDB: ============= START OF LOAD BALANCING ============== 815.605 LDB: Largest compute 5842 load 0.017059 is 14.4% of average load 0.118840 LDB: Average compute 0.001349 is 1.1% of average load 0.118840 LDB: TIME 815.609 LOAD: AVG 0.11884 MAX 0.168576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.391 MB LDB: TIME 815.609 LOAD: AVG 0.11884 MAX 0.168576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: TIME 815.609 LOAD: AVG 0.11884 MAX 0.168576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.543 MB LDB: ============== END OF LOAD BALANCING =============== 815.611 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 815.616 PRESSURE: 289000 -167.457 -218.219 -103.477 -218.22 10.7032 -112.987 -103.479 -112.988 41.5268 GPRESSURE: 289000 -79.1763 -170.563 -81.7729 -186.104 84.6597 -86.8933 -117.004 -160.642 -22.1494 PRESSAVG: 289000 -24.5759 15.1837 -10.6985 15.1837 22.6091 -11.9005 -10.6986 -11.9006 9.21231 GPRESSAVG: 289000 -24.7384 15.4517 -10.4479 15.5814 22.7167 -11.7214 -10.6943 -11.8308 9.26747 TIMING: 289000 CPU: 813.89, 0.00256416/step Wall: 813.89, 0.00256416/step, 3.35548 hours remaining, 206.976562 MB of memory in use. ENERGY: 289000 593.9572 1752.6399 1742.2522 104.9548 -212095.0472 18309.5940 0.0000 0.0000 34529.9305 -155061.7187 299.4615 -189591.6491 -154965.0263 300.4967 -38.4089 -5.5553 562483.9177 2.4152 2.4153 PRESSURE: 290000 -9.27592 -125.611 -28.6688 -125.611 -207.993 81.5904 -28.6685 81.5904 -543.223 GPRESSURE: 290000 51.6255 -124.733 -84.946 -46.3421 -235.032 73.2546 -62.3722 78.5373 -490.091 PRESSAVG: 290000 22.2542 12.8547 -18.0621 12.8548 -6.27415 4.12931 -18.0621 4.12927 -10.9347 GPRESSAVG: 290000 22.341 12.621 -18.3826 12.883 -6.29774 3.92112 -17.9375 4.02586 -10.8953 TIMING: 290000 CPU: 816.44, 0.00255061/step Wall: 816.44, 0.00255061/step, 3.33705 hours remaining, 206.976562 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: 290000 623.4302 1758.5753 1706.4857 84.0488 -212133.6806 18012.3389 0.0000 0.0000 34420.8985 -155527.9032 298.5159 -189948.8016 -155432.4959 299.1082 -253.4973 -224.4993 561598.8842 1.6818 1.7160 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 79.1191 -36.668 -13.0321 -36.6675 -57.5351 76.7248 -13.0309 76.7237 299.266 GPRESSURE: 291000 53.4827 9.09668 91.4269 -80.6515 0.627426 -4.82646 -27.9718 61.4662 349.914 PRESSAVG: 291000 -30.1816 -5.36832 26.328 -5.36831 16.8916 22.1836 26.328 22.1836 16.1736 GPRESSAVG: 291000 -30.3544 -5.29706 26.5239 -5.46656 17.1203 22.7003 26.1423 22.1015 16.2671 TIMING: 291000 CPU: 819.014, 0.00257368/step Wall: 819.014, 0.00257368/step, 3.36652 hours remaining, 206.976562 MB of memory in use. ENERGY: 291000 589.9164 1767.8434 1720.7405 93.0493 -212659.2098 18289.4384 0.0000 0.0000 34432.7583 -155765.4634 298.6187 -190198.2217 -155682.0530 298.3502 106.9501 134.6747 560590.1251 0.9612 1.0110 PRESSURE: 292000 -140.71 31.4107 -19.7192 31.4112 -31.899 -18.0641 -19.7182 -18.063 -219.289 GPRESSURE: 292000 -121.215 -22.2941 -57.3415 -6.76056 -14.3975 -88.2935 -33.3856 -20.8453 -175.911 PRESSAVG: 292000 -24.4054 -3.52493 -50.6109 -3.52496 -4.69287 -2.15408 -50.6109 -2.15407 18.0854 GPRESSAVG: 292000 -24.1501 -3.71726 -50.984 -3.65694 -4.77225 -2.74784 -50.3258 -1.5184 17.8445 TIMING: 292000 CPU: 821.57, 0.00255626/step Wall: 821.57, 0.00255626/step, 3.34301 hours remaining, 206.976562 MB of memory in use. ENERGY: 292000 615.0948 1746.4539 1744.3545 103.9404 -212197.7458 18166.8131 0.0000 0.0000 34330.0435 -155491.0456 297.7279 -189821.0891 -155401.1718 298.3955 -130.6327 -103.8412 562506.2103 -3.6710 -3.6926 LDB: ============= START OF LOAD BALANCING ============== 825.595 LDB: ============== END OF LOAD BALANCING =============== 825.595 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 825.597 LDB: ============= START OF LOAD BALANCING ============== 825.853 LDB: Largest compute 5842 load 0.016954 is 14.3% of average load 0.118914 LDB: Average compute 0.001347 is 1.1% of average load 0.118914 LDB: TIME 825.856 LOAD: AVG 0.118914 MAX 0.171197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.227 MB LDB: TIME 825.856 LOAD: AVG 0.118914 MAX 0.171197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: TIME 825.857 LOAD: AVG 0.118914 MAX 0.171197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: ============== END OF LOAD BALANCING =============== 825.859 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 825.863 PRESSURE: 293000 69.7629 -39.5861 -26.7649 -39.5853 40.158 54.5118 -26.7653 54.5119 -20.9848 GPRESSURE: 293000 86.7564 65.9823 -46.0307 -65.7522 32.4912 151.041 -20.1011 74.0369 59.8777 PRESSAVG: 293000 -21.9831 11.0995 14.4906 11.0995 -0.602137 1.76853 14.4906 1.76853 30.6976 GPRESSAVG: 293000 -22.0535 11.8152 14.6892 11.1352 -0.563795 2.39588 14.3176 1.39061 30.8026 TIMING: 293000 CPU: 824.145, 0.00257488/step Wall: 824.145, 0.00257488/step, 3.36665 hours remaining, 207.250000 MB of memory in use. ENERGY: 293000 605.6309 1746.8952 1755.8898 110.1886 -212520.2038 18304.4779 0.0000 0.0000 34621.1437 -155375.9778 300.2525 -189997.1215 -155281.5016 299.0411 29.6454 59.7084 560640.0048 2.7041 2.7284 PRESSURE: 294000 47.0713 -141.295 6.83975 -141.296 -460.213 -129.514 6.83951 -129.513 -287.865 GPRESSURE: 294000 39.3053 -138.416 89.1513 -49.8277 -432.583 -139.588 7.16818 -75.2604 -215.145 PRESSAVG: 294000 22.2991 -15.0694 1.55063 -15.0694 -46.9142 -11.3975 1.55066 -11.3975 23.9661 GPRESSAVG: 294000 22.2411 -15.2137 1.67871 -15.0274 -46.7392 -11.6138 1.46693 -11.0954 23.8096 TIMING: 294000 CPU: 826.705, 0.00255952/step Wall: 826.705, 0.00255952/step, 3.34586 hours remaining, 207.250000 MB of memory in use. ENERGY: 294000 612.1252 1811.3080 1727.1268 99.5690 -211788.5033 17730.8108 0.0000 0.0000 34690.9701 -155116.5934 300.8581 -189807.5635 -155027.7179 300.0065 -233.6691 -202.8075 562649.4099 -0.2163 -0.2295 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: 295000 -229.037 2.70967 43.2708 2.70904 -10.9518 -183.517 43.271 -183.516 -221.7 GPRESSURE: 295000 -222.407 70.8267 121.46 42.4738 28.9379 -125.906 78.1113 -272.315 -162.602 PRESSAVG: 295000 -16.9531 -13.5823 -25.4551 -13.5823 -3.60828 36.8159 -25.4551 36.8159 10.5185 GPRESSAVG: 295000 -16.8999 -14.3005 -25.0415 -12.8436 -3.61612 36.9764 -25.3172 36.6848 10.4771 TIMING: 295000 CPU: 829.329, 0.0026239/step Wall: 829.329, 0.0026239/step, 3.4293 hours remaining, 207.250000 MB of memory in use. ENERGY: 295000 610.4796 1812.0183 1732.5792 107.2934 -212332.6654 18053.6882 0.0000 0.0000 34585.4040 -155431.2027 299.9426 -190016.6067 -155326.0249 299.1433 -153.8964 -118.6901 562041.1169 -3.3476 -3.3463 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 PRESSURE: 296000 7.34274 91.3536 -181.915 91.3537 0.504823 180.354 -181.915 180.353 42.9699 GPRESSURE: 296000 89.2342 107.107 -228.834 110.444 10.1751 196.415 -193.187 173.412 45.5295 PRESSAVG: 296000 -20.6537 -25.1405 6.86597 -25.1405 4.03618 -4.84216 6.86597 -4.84214 25.7925 GPRESSAVG: 296000 -20.3612 -25.1954 6.35529 -25.4482 3.55684 -4.95606 7.15766 -5.22605 25.8688 TIMING: 296000 CPU: 831.897, 0.00256812/step Wall: 831.897, 0.00256812/step, 3.35567 hours remaining, 207.250000 MB of memory in use. ENERGY: 296000 624.8110 1751.4733 1753.4935 114.8645 -212206.3010 18197.1906 0.0000 0.0000 34386.8985 -155377.5696 298.2210 -189764.4681 -155289.4786 299.0382 16.9392 48.3129 561330.2392 3.0583 3.0215 LDB: ============= START OF LOAD BALANCING ============== 835.925 LDB: ============== END OF LOAD BALANCING =============== 835.925 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 835.927 LDB: ============= START OF LOAD BALANCING ============== 836.184 LDB: Largest compute 5842 load 0.017388 is 14.6% of average load 0.118870 LDB: Average compute 0.001343 is 1.1% of average load 0.118870 LDB: TIME 836.188 LOAD: AVG 0.11887 MAX 0.17106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.797 MB LDB: TIME 836.188 LOAD: AVG 0.11887 MAX 0.17106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.797 MB LDB: TIME 836.188 LOAD: AVG 0.11887 MAX 0.17106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 836.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 836.194 PRESSURE: 297000 258.175 -88.4168 -145.057 -88.417 304.962 181.461 -145.057 181.46 290.428 GPRESSURE: 297000 250.663 -185.957 -177.594 -37.5677 378.958 128.516 -122.135 87.6708 328.752 PRESSAVG: 297000 6.31363 13.172 -1.56602 13.172 -6.26801 37.5524 -1.566 37.5524 9.68686 GPRESSAVG: 297000 5.96281 13.3623 -1.68695 12.9012 -5.96575 37.654 -1.31898 37.4752 9.85066 TIMING: 297000 CPU: 834.472, 0.00257572/step Wall: 834.472, 0.00257572/step, 3.3649 hours remaining, 207.707031 MB of memory in use. ENERGY: 297000 596.9881 1778.8359 1744.8404 107.4868 -212741.8353 18700.9867 0.0000 0.0000 34634.5397 -155178.1577 300.3687 -189812.6974 -155081.7960 299.2491 284.5218 319.4573 560736.8993 3.2442 3.2826 PRESSURE: 298000 289.209 105.217 24.0627 105.218 102.093 81.0827 24.0626 81.083 73.4151 GPRESSURE: 298000 292.798 93.8696 -10.0037 80.8654 167.355 67.6099 95.0408 35.5112 106.671 PRESSAVG: 298000 7.30831 -1.17857 -11.7586 -1.17857 -5.50916 10.7334 -11.7586 10.7334 -0.331135 GPRESSAVG: 298000 7.16252 -0.605091 -11.1047 -1.17834 -5.51771 11.0419 -12.0265 10.7252 -0.23928 TIMING: 298000 CPU: 837.025, 0.00255243/step Wall: 837.025, 0.00255243/step, 3.33376 hours remaining, 208.019531 MB of memory in use. ENERGY: 298000 575.0896 1781.6431 1746.4549 92.1814 -212566.2215 18467.7082 0.0000 0.0000 34464.6128 -155438.5315 298.8950 -189903.1443 -155347.7692 299.3087 154.9057 188.9414 559956.6924 0.4893 0.4685 PRESSURE: 299000 56.9597 -9.12602 64.2298 -9.12449 -83.8354 34.1682 64.2306 34.1689 56.4932 GPRESSURE: 299000 92.603 -4.67565 59.0016 -71.02 -22.2734 61.6996 13.9282 21.2833 56.3488 PRESSAVG: 299000 6.4175 0.222294 -6.09107 0.222246 -23.667 46.9342 -6.09107 46.9341 36.9509 GPRESSAVG: 299000 6.2553 -0.140206 -6.21209 0.367457 -23.6392 46.2146 -6.09106 47.4434 37.0096 TIMING: 299000 CPU: 839.579, 0.0025541/step Wall: 839.579, 0.0025541/step, 3.33523 hours remaining, 208.019531 MB of memory in use. ENERGY: 299000 584.9825 1777.7715 1751.3646 93.8243 -212174.4781 18130.3031 0.0000 0.0000 34497.1922 -155339.0399 299.1775 -189836.2321 -155242.7424 299.4010 9.8725 42.2262 561719.0260 6.5671 6.5419 WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 300000 -64.5608 134.01 210.113 134.011 -124.837 5.12462 210.113 5.12433 25.6242 GPRESSURE: 300000 -52.6425 82.6136 185.61 117.938 -94.3223 31.656 167.983 60.6441 86.4488 PRESSAVG: 300000 -15.1106 -14.708 -5.75943 -14.708 8.02685 13.8369 -5.75945 13.8368 15.5288 GPRESSAVG: 300000 -15.0817 -14.8293 -6.03184 -14.7153 7.86442 14.3999 -5.46481 13.6204 15.9456 TIMING: 300000 CPU: 842.588, 0.00300912/step Wall: 842.588, 0.00300912/step, 3.92858 hours remaining, 208.144531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 600.5612 1792.1680 1728.7437 100.7539 -212720.1144 18458.3304 0.0000 0.0000 34429.9767 -155609.5806 298.5946 -190039.5573 -155527.0804 299.2531 -54.5912 -20.1720 561960.0098 2.8150 2.9094 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 LDB: ============= START OF LOAD BALANCING ============== 846.652 LDB: ============== END OF LOAD BALANCING =============== 846.652 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 846.654 LDB: ============= START OF LOAD BALANCING ============== 846.909 LDB: Largest compute 5842 load 0.017718 is 14.9% of average load 0.118891 LDB: Average compute 0.001345 is 1.1% of average load 0.118891 LDB: TIME 846.913 LOAD: AVG 0.118891 MAX 0.170406 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.836 MB LDB: TIME 846.913 LOAD: AVG 0.118891 MAX 0.170406 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.836 MB LDB: TIME 846.913 LOAD: AVG 0.118891 MAX 0.170406 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 846.915 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 846.919 PRESSURE: 301000 359.368 -211.076 -77.8481 -211.075 115.142 208.492 -77.8477 208.491 326.903 GPRESSURE: 301000 375.623 -171.398 -32.0004 -82.455 154.043 172.763 -91.282 233.772 368.753 PRESSAVG: 301000 -7.31813 -1.5346 -22.1471 -1.53461 2.90312 -14.186 -22.1471 -14.1861 -0.48936 GPRESSAVG: 301000 -7.32799 -1.26455 -22.1462 -1.62211 3.10058 -14.2373 -22.4062 -14.262 -1.00798 TIMING: 301000 CPU: 845.198, 0.00261012/step Wall: 845.198, 0.00261012/step, 3.40693 hours remaining, 209.320312 MB of memory in use. ENERGY: 301000 562.6012 1780.4013 1754.5915 105.6991 -212622.9786 18600.2271 0.0000 0.0000 34730.4526 -155089.0057 301.2005 -189819.4583 -155001.3154 299.3690 267.1377 299.4731 560157.5827 -1.6348 -1.7451 PRESSURE: 302000 18.5611 48.1159 155.559 48.1163 113.607 194.215 155.56 194.215 156.102 GPRESSURE: 302000 73.0951 73.3216 74.4431 51.2076 152.496 305.386 117.854 162.072 165.82 PRESSAVG: 302000 44.563 21.2679 -40.6299 21.2678 -14.418 22.1059 -40.6299 22.1058 -12.9913 GPRESSAVG: 302000 44.6756 21.3247 -41.0437 21.111 -14.3939 22.3881 -40.3895 21.871 -13.0549 TIMING: 302000 CPU: 847.755, 0.0025566/step Wall: 847.755, 0.0025566/step, 3.33636 hours remaining, 209.320312 MB of memory in use. ENERGY: 302000 610.9878 1747.2040 1754.5787 102.8458 -212457.0591 18474.6859 0.0000 0.0000 34624.4176 -155142.3392 300.2809 -189766.7568 -155053.9501 299.7379 96.0900 130.4704 561259.6532 5.7179 5.7422 PRESSURE: 303000 -42.0306 -36.9668 -22.2371 -36.9675 -160.285 40.2956 -22.2361 40.2948 -101.299 GPRESSURE: 303000 -50.2044 -62.7617 -98.641 18.3999 -65.5608 6.97759 69.5599 16.7488 -88.6701 PRESSAVG: 303000 -7.51283 -4.0519 5.20004 -4.05187 -3.3072 -16.74 5.20004 -16.7401 10.9043 GPRESSAVG: 303000 -7.68699 -4.25294 5.1421 -3.92589 -3.1958 -16.8056 5.24759 -17.052 10.8534 TIMING: 303000 CPU: 850.312, 0.00255688/step Wall: 850.312, 0.00255688/step, 3.33602 hours remaining, 209.320312 MB of memory in use. ENERGY: 303000 594.8329 1769.3297 1737.6347 103.1625 -211894.7573 17973.4618 0.0000 0.0000 34516.4582 -155199.8776 299.3446 -189716.3358 -155106.9961 299.7643 -101.2049 -68.1451 562587.1473 0.0281 -0.0098 PRESSURE: 304000 6.88103 -27.5993 3.48269 -27.5988 -70.4176 48.3137 3.48361 48.3142 250.688 GPRESSURE: 304000 59.9734 -26.3549 -97.0971 -64.7177 -45.7974 78.4191 6.29688 7.92305 269.448 PRESSAVG: 304000 -12.7897 17.3685 -9.82227 17.3685 -4.37916 -51.5994 -9.8223 -51.5994 11.1461 GPRESSAVG: 304000 -12.8342 17.3179 -9.70239 17.5457 -4.36492 -51.8848 -9.82634 -51.301 10.9979 TIMING: 304000 CPU: 852.878, 0.00256602/step Wall: 852.878, 0.00256602/step, 3.34723 hours remaining, 209.320312 MB of memory in use. ENERGY: 304000 560.0042 1847.8714 1749.7595 108.3794 -212452.1062 18147.1625 0.0000 0.0000 34595.0173 -155443.9120 300.0259 -190038.9293 -155354.2764 299.0273 62.3838 94.5412 559180.3297 -2.0076 -2.0671 LDB: ============= START OF LOAD BALANCING ============== 856.903 LDB: ============== END OF LOAD BALANCING =============== 856.903 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 856.905 LDB: ============= START OF LOAD BALANCING ============== 857.162 LDB: Largest compute 5842 load 0.017918 is 15.1% of average load 0.118861 LDB: Average compute 0.001343 is 1.1% of average load 0.118861 LDB: TIME 857.165 LOAD: AVG 0.118861 MAX 0.171049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.867 MB LDB: TIME 857.165 LOAD: AVG 0.118861 MAX 0.171049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: TIME 857.166 LOAD: AVG 0.118861 MAX 0.171049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.871 MB LDB: ============== END OF LOAD BALANCING =============== 857.167 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 857.172 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES PRESSURE: 305000 119.134 -111.13 45.5242 -111.131 -275.308 -6.24747 45.5242 -6.24532 -99.5484 GPRESSURE: 305000 131.643 -91.7121 -4.85703 -207.756 -235.617 -26.3452 111.061 -9.07241 -48.4117 PRESSAVG: 305000 -12.7405 3.83395 20.1493 3.83393 4.4476 11.0589 20.1493 11.059 10.0191 GPRESSAVG: 305000 -12.4625 4.01136 20.12 3.75155 4.30397 10.9422 19.7752 11.1753 9.99786 TIMING: 305000 CPU: 855.47, 0.00259242/step Wall: 855.47, 0.00259242/step, 3.38095 hours remaining, 208.062500 MB of memory in use. ENERGY: 305000 613.1903 1744.3295 1737.3267 97.7446 -212033.9094 18221.7698 0.0000 0.0000 34456.1165 -155163.4320 298.8213 -189619.5485 -155064.7082 299.2541 -85.2408 -50.7952 563789.5970 0.5754 0.6131 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306000 90.8987 -123.749 81.1669 -123.749 -230.527 -74.7479 81.1674 -74.7471 -83.2412 GPRESSURE: 306000 177.137 -150.54 8.8533 -136.643 -207.092 -43.7976 156.287 -19.3588 -100.237 PRESSAVG: 306000 14.1832 -9.70516 28.3264 -9.70516 -5.70943 24.9312 28.3264 24.9313 -6.34187 GPRESSAVG: 306000 13.8456 -9.56489 28.3039 -10.0385 -5.34807 24.6848 28.5536 24.6657 -6.25493 TIMING: 306000 CPU: 891.776, 0.0363054/step Wall: 891.776, 0.0363054/step, 47.3382 hours remaining, 208.062500 MB of memory in use. ENERGY: 306000 595.8267 1816.4886 1771.0190 115.9899 -212032.1818 17930.7164 0.0000 0.0000 34638.1038 -155164.0372 300.3996 -189802.1411 -155069.9171 298.9517 -74.2897 -43.3973 561250.5227 0.7106 0.7475 PRESSURE: 307000 -65.2274 -211.452 -27.2773 -211.452 110.023 23.6944 -27.2771 23.6929 -1.80433 GPRESSURE: 307000 -3.46697 -238.941 -30.6278 -202.046 91.6225 -0.115715 22.9961 13.777 39.8943 PRESSAVG: 307000 -28.519 -4.4279 6.64147 -4.42788 -2.35666 -22.4075 6.64148 -22.4075 29.0103 GPRESSAVG: 307000 -28.5517 -4.61506 6.53387 -4.15593 -2.35038 -22.1689 6.90986 -22.1007 29.1452 TIMING: 307000 CPU: 894.338, 0.00256276/step Wall: 894.338, 0.00256276/step, 3.34084 hours remaining, 208.062500 MB of memory in use. ENERGY: 307000 602.4739 1809.0491 1739.3456 100.6347 -212230.3016 18238.2460 0.0000 0.0000 34486.6736 -155253.8788 299.0863 -189740.5524 -155164.5573 299.1604 14.3303 42.6833 563374.6401 -0.6218 -0.5856 PRESSURE: 308000 -143.06 45.1494 35.2816 45.1494 71.6221 -33.5895 35.2814 -33.5893 138.995 GPRESSURE: 308000 -84.3661 -43.7741 55.3016 15.1195 73.1147 -39.6133 -10.3707 13.4637 184.878 PRESSAVG: 308000 20.3853 1.12489 -7.01788 1.12493 -11.4356 -10.6316 -7.01787 -10.6316 -16.7323 GPRESSAVG: 308000 20.6065 1.32012 -6.74714 0.754508 -11.4629 -10.5241 -7.16037 -10.9801 -16.6957 TIMING: 308000 CPU: 896.902, 0.002564/step Wall: 896.902, 0.002564/step, 3.34174 hours remaining, 208.062500 MB of memory in use. ENERGY: 308000 627.6628 1799.0021 1750.2610 102.9395 -212170.9502 18189.6889 0.0000 0.0000 34346.1450 -155355.2508 297.8676 -189701.3958 -155259.2055 299.7501 22.5191 57.8757 560853.8305 -2.5942 -2.5174 LDB: ============= START OF LOAD BALANCING ============== 900.925 LDB: ============== END OF LOAD BALANCING =============== 900.925 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 900.927 LDB: ============= START OF LOAD BALANCING ============== 901.184 LDB: Largest compute 5842 load 0.017604 is 14.8% of average load 0.118877 LDB: Average compute 0.001346 is 1.1% of average load 0.118877 LDB: TIME 901.187 LOAD: AVG 0.118877 MAX 0.170561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.805 MB LDB: TIME 901.188 LOAD: AVG 0.118877 MAX 0.170561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 901.188 LOAD: AVG 0.118877 MAX 0.170561 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: ============== END OF LOAD BALANCING =============== 901.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 901.194 PRESSURE: 309000 -121.306 142.661 -104.109 142.661 -232.122 104.764 -104.108 104.765 -217.866 GPRESSURE: 309000 -102.389 121.684 -4.25033 145.181 -212.753 35.3926 -124.767 115.939 -148.592 PRESSAVG: 309000 -0.363188 -0.75129 37.183 -0.751277 17.998 -0.389587 37.1831 -0.389572 -14.6248 GPRESSAVG: 309000 -0.225939 -0.914381 37.0297 -0.633826 17.8279 -0.585579 37.235 -0.363702 -14.5741 TIMING: 309000 CPU: 899.477, 0.00257424/step Wall: 899.477, 0.00257424/step, 3.35438 hours remaining, 210.019531 MB of memory in use. ENERGY: 309000 618.4293 1806.9378 1712.5637 95.8301 -212059.4131 18038.7362 0.0000 0.0000 34519.8348 -155267.0811 299.3739 -189786.9160 -155179.6078 299.8505 -190.4314 -154.5777 563463.5586 1.0033 1.0093 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES PRESSURE: 310000 -3.73269 -194.078 9.4217 -194.079 -37.5941 -25.3459 9.4211 -25.3467 83.5907 GPRESSURE: 310000 -11.8168 -64.4704 29.4268 -224.105 4.78843 -24.2861 -22.5148 -72.8132 146.441 PRESSAVG: 310000 -10.597 18.5285 -1.70437 18.5284 29.78 -32.2526 -1.70438 -32.2526 -15.2836 GPRESSAVG: 310000 -10.5421 18.208 -1.67274 18.0157 29.7059 -32.0637 -1.59402 -32.4374 -15.4429 TIMING: 310000 CPU: 902.069, 0.00259282/step Wall: 902.069, 0.00259282/step, 3.37787 hours remaining, 210.164062 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: 310000 604.5366 1753.9826 1762.6993 102.2068 -212544.9903 18245.8728 0.0000 0.0000 34627.1984 -155448.4937 300.3050 -190075.6922 -155367.3721 298.7751 14.0880 46.4708 561385.7719 1.2998 1.2403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311000 -0.406789 -30.0925 15.5207 -30.0907 54.2757 100.749 15.5203 100.748 12.8729 GPRESSURE: 311000 14.1605 -14.7571 53.1438 14.4787 38.9968 39.9357 -31.1218 144.208 98.8208 PRESSAVG: 311000 -12.3064 -26.277 10.9234 -26.277 7.73401 -5.57261 10.9234 -5.5726 3.65139 GPRESSAVG: 311000 -12.5582 -25.9996 10.7738 -25.9763 7.88829 -5.96655 10.6461 -5.64046 3.76812 TIMING: 311000 CPU: 904.647, 0.00257765/step Wall: 904.647, 0.00257765/step, 3.35739 hours remaining, 210.367188 MB of memory in use. ENERGY: 311000 590.7078 1739.5045 1744.8427 94.9734 -212400.2885 18468.0523 0.0000 0.0000 34398.5323 -155363.6756 298.3219 -189762.2078 -155269.4780 299.0137 22.2473 50.6594 563204.7284 -0.3070 -0.3006 PRESSURE: 312000 101.715 -160.028 -362.057 -160.026 185.894 31.2582 -362.056 31.2589 18.6792 GPRESSURE: 312000 158.506 -64.9744 -289.513 -200.736 185.047 9.67236 -393.975 23.1721 58.7154 PRESSAVG: 312000 11.5719 8.03163 -24.5314 8.03163 -12.6402 6.60191 -24.5314 6.60189 23.3037 GPRESSAVG: 312000 11.7075 8.14764 -24.3261 8.04551 -12.4793 6.60455 -24.4682 6.90913 22.9618 TIMING: 312000 CPU: 907.197, 0.00254962/step Wall: 907.197, 0.00254962/step, 3.32017 hours remaining, 210.367188 MB of memory in use. ENERGY: 312000 620.2292 1809.1760 1744.1347 89.8581 -212831.5338 18494.4186 0.0000 0.0000 34723.6029 -155350.1144 301.1411 -190073.7173 -155259.6933 299.7083 102.0961 134.0897 562233.2309 7.4118 7.3967 LDB: ============= START OF LOAD BALANCING ============== 911.217 LDB: ============== END OF LOAD BALANCING =============== 911.217 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 911.218 LDB: ============= START OF LOAD BALANCING ============== 911.473 LDB: Largest compute 5842 load 0.017492 is 14.7% of average load 0.118825 LDB: Average compute 0.001347 is 1.1% of average load 0.118825 LDB: TIME 911.476 LOAD: AVG 0.118825 MAX 0.166049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.234 MB LDB: TIME 911.477 LOAD: AVG 0.118825 MAX 0.166049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: TIME 911.477 LOAD: AVG 0.118825 MAX 0.166049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.438 MB LDB: ============== END OF LOAD BALANCING =============== 911.479 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 911.484 PRESSURE: 313000 -113.682 31.1441 4.71527 31.1435 -6.07486 19.3389 4.7149 19.3401 55.1266 GPRESSURE: 313000 -91.5458 5.97434 188.516 17.1762 55.3514 -34.8969 -143.381 147.592 65.5028 PRESSAVG: 313000 -49.999 -15.563 19.9076 -15.563 25.3549 -7.95235 19.9076 -7.95234 10.2509 GPRESSAVG: 313000 -49.9466 -15.505 19.9085 -15.3375 25.0873 -8.3497 19.3953 -7.69078 10.5348 TIMING: 313000 CPU: 909.755, 0.00255807/step Wall: 909.755, 0.00255807/step, 3.33047 hours remaining, 207.234375 MB of memory in use. ENERGY: 313000 613.9570 1789.4252 1770.0102 84.6337 -211968.0475 18068.1643 0.0000 0.0000 34633.5991 -155008.2580 300.3605 -189641.8571 -154915.8838 299.4330 -21.5435 9.7695 560293.8344 -4.7977 -4.7748 PRESSURE: 314000 87.3221 67.1156 -150.563 67.1152 71.9017 -68.0415 -150.563 -68.0406 133.273 GPRESSURE: 314000 152.682 206.59 -176.248 16.6202 85.7119 1.26977 -188.166 -87.8708 166.261 PRESSAVG: 314000 -5.13435 37.1242 -4.46665 37.1242 3.08593 0.934142 -4.46662 0.934156 11.6475 GPRESSAVG: 314000 -5.46758 36.5262 -4.95355 37.2938 3.29246 1.05108 -4.17571 0.608104 11.7165 TIMING: 314000 CPU: 912.299, 0.00254464/step Wall: 912.299, 0.00254464/step, 3.31227 hours remaining, 207.234375 MB of memory in use. ENERGY: 314000 556.3408 1773.2123 1756.9100 89.8632 -212464.0215 18279.7594 0.0000 0.0000 34695.1946 -155312.7412 300.8947 -190007.9358 -155214.5775 300.4085 97.4989 134.8851 559911.6744 3.1997 3.1805 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES PRESSURE: 315000 -359.829 238.232 -128.401 238.232 -237.774 -59.63 -128.402 -59.6299 -213.855 GPRESSURE: 315000 -361.261 218.992 -123.433 274.762 -111.143 -55.0991 -84.895 7.30167 -243.052 PRESSAVG: 315000 -4.27286 3.67132 -20.3041 3.6713 13.7845 0.704966 -20.3041 0.70494 -15.3913 GPRESSAVG: 315000 -4.25251 3.78445 -20.2896 3.89673 13.8405 0.7282 -20.125 0.598013 -15.3674 TIMING: 315000 CPU: 914.956, 0.0026569/step Wall: 914.956, 0.0026569/step, 3.45766 hours remaining, 207.359375 MB of memory in use. ENERGY: 315000 602.3905 1778.5281 1754.0254 119.2923 -211958.8286 17959.5363 0.0000 0.0000 34575.1370 -155169.9189 299.8535 -189745.0560 -155082.7789 299.8156 -270.4862 -238.4852 561808.8009 -1.9599 -1.9265 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316000 46.1423 113.648 55.5759 113.647 -143.024 -37.5952 55.5752 -37.5956 152.382 GPRESSURE: 316000 83.4584 112.088 -36.7266 99.6985 -85.2664 -40.3716 89.5511 -44.4706 148.019 PRESSAVG: 316000 -22.3478 -11.6089 -20.6955 -11.609 5.92765 -7.09046 -20.6955 -7.09048 20.2363 GPRESSAVG: 316000 -22.406 -11.705 -20.0229 -12.1967 5.75315 -7.09521 -20.8078 -7.40544 20.2991 TIMING: 316000 CPU: 917.518, 0.0025618/step Wall: 917.518, 0.0025618/step, 3.33319 hours remaining, 207.359375 MB of memory in use. ENERGY: 316000 603.1952 1819.4110 1754.1559 110.5755 -212604.0708 18339.2651 0.0000 0.0000 34691.2489 -155286.2191 300.8605 -189977.4681 -155197.8378 299.4504 18.5001 48.7370 562851.4860 1.2721 1.2154 LDB: ============= START OF LOAD BALANCING ============== 921.543 LDB: ============== END OF LOAD BALANCING =============== 921.543 LDB: =============== DONE WITH MIGRATION ================ 921.544 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 921.801 LDB: Largest compute 5842 load 0.018659 is 15.7% of average load 0.118914 LDB: Average compute 0.001346 is 1.1% of average load 0.118914 LDB: TIME 921.804 LOAD: AVG 0.118914 MAX 0.168395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.523 MB LDB: TIME 921.804 LOAD: AVG 0.118914 MAX 0.168395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.656 MB LDB: TIME 921.805 LOAD: AVG 0.118914 MAX 0.168395 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 921.806 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 921.811 PRESSURE: 317000 -148.514 -89.6674 64.9732 -89.6669 -37.9608 -8.68772 64.9737 -8.68745 11.0791 GPRESSURE: 317000 -149.889 -85.6675 117.616 -73.5528 54.4183 87.8953 -31.9863 -34.2953 23.5166 PRESSAVG: 317000 11.3975 20.8519 4.56681 20.8519 -20.1481 -0.742247 4.5668 -0.742275 21.831 GPRESSAVG: 317000 11.0942 21.165 4.73025 20.8072 -20.0258 -0.524793 4.15398 -0.511619 21.8333 TIMING: 317000 CPU: 920.092, 0.00257362/step Wall: 920.092, 0.00257362/step, 3.34785 hours remaining, 207.031250 MB of memory in use. ENERGY: 317000 638.3286 1776.1938 1755.0483 101.6705 -212166.1073 18318.8688 0.0000 0.0000 34431.5007 -155144.4966 298.6078 -189575.9973 -155049.4071 299.7486 -58.4653 -23.9848 563415.0564 4.3601 4.3006 PRESSURE: 318000 297.807 126.109 -77.7985 126.109 137.791 -86.1776 -77.7983 -86.1769 104.055 GPRESSURE: 318000 293.046 168.991 -15.7186 117.133 205.637 -78.2942 -38.8429 -13.0437 140.259 PRESSAVG: 318000 4.7539 -5.51501 -20.4409 -5.51501 -8.02094 7.31016 -20.4409 7.31016 -3.13495 GPRESSAVG: 318000 4.70438 -5.08426 -20.7742 -5.6594 -8.24992 7.385 -20.0849 7.49806 -3.07051 TIMING: 318000 CPU: 922.649, 0.00255712/step Wall: 922.649, 0.00255712/step, 3.32568 hours remaining, 207.031250 MB of memory in use. ENERGY: 318000 561.3447 1843.2059 1759.9630 102.9986 -212564.4770 18437.8908 0.0000 0.0000 34592.0814 -155266.9926 300.0005 -189859.0740 -155177.2281 299.2732 179.8843 212.9809 560814.6776 -2.1340 -2.2054 PRESSURE: 319000 129.595 202.624 -130.242 202.622 301.451 -3.55206 -130.241 -3.55253 271.298 GPRESSURE: 319000 195.534 172.552 -139.697 217.121 255.754 56.7047 -200.978 80.8416 353.849 PRESSAVG: 319000 13.6004 47.7044 -36.7965 47.7045 -1.38173 -14.5453 -36.7965 -14.5454 -0.128012 GPRESSAVG: 319000 13.7663 47.3718 -36.6615 47.6095 -1.37706 -14.9611 -37.0562 -14.4985 -0.183835 TIMING: 319000 CPU: 925.21, 0.00256094/step Wall: 925.21, 0.00256094/step, 3.32993 hours remaining, 207.187500 MB of memory in use. ENERGY: 319000 601.3360 1814.4313 1731.1350 96.9867 -213057.1652 18598.2987 0.0000 0.0000 34484.6807 -155730.2968 299.0690 -190214.9775 -155643.7997 298.8475 234.1147 268.3791 560217.7263 4.0302 4.0685 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 320000 -57.9373 -64.4732 -28.2818 -64.4741 -62.0382 56.9321 -28.2817 56.9322 266.774 GPRESSURE: 320000 0.327964 -53.0249 -27.9044 -84.5252 -59.9151 72.6508 7.70085 11.0172 303.271 PRESSAVG: 320000 -7.07377 -7.74786 -15.2826 -7.74785 26.3293 -15.7945 -15.2826 -15.7946 0.809061 GPRESSAVG: 320000 -6.89806 -7.8312 -15.5712 -7.87946 26.1467 -15.5328 -15.4644 -15.7442 0.905643 TIMING: 320000 CPU: 927.788, 0.00257839/step Wall: 927.788, 0.00257839/step, 3.35191 hours remaining, 207.187500 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: 320000 613.5920 1784.9862 1761.1757 109.4026 -212476.0655 18370.9303 0.0000 0.0000 34164.4373 -155671.5415 296.2917 -189835.9788 -155573.6718 298.1103 48.9329 81.2281 561072.9797 6.6882 6.7181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 931.822 LDB: ============== END OF LOAD BALANCING =============== 931.822 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 931.824 LDB: ============= START OF LOAD BALANCING ============== 932.08 LDB: Largest compute 5842 load 0.020516 is 17.3% of average load 0.118911 LDB: Average compute 0.001352 is 1.1% of average load 0.118911 LDB: TIME 932.084 LOAD: AVG 0.118911 MAX 0.1678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.402 MB LDB: TIME 932.084 LOAD: AVG 0.118911 MAX 0.1678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 932.084 LOAD: AVG 0.118911 MAX 0.1678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: ============== END OF LOAD BALANCING =============== 932.086 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 932.09 PRESSURE: 321000 -113.082 -17.7396 66.2329 -17.739 -29.7646 -100.359 66.2335 -100.358 -176.964 GPRESSURE: 321000 -90.9721 -80.9787 88.0935 38.1575 36.9493 -119.095 54.9573 -131.69 -165.551 PRESSAVG: 321000 -16.1329 -26.377 -9.81795 -26.377 -2.63401 -21.7022 -9.81793 -21.7022 17.3978 GPRESSAVG: 321000 -16.1186 -26.6506 -10.0935 -25.7425 -2.82322 -22.1754 -9.52181 -21.453 17.2966 TIMING: 321000 CPU: 930.37, 0.00258161/step Wall: 930.37, 0.00258161/step, 3.35537 hours remaining, 208.117188 MB of memory in use. ENERGY: 321000 602.8583 1864.5930 1747.6303 99.1948 -212852.4064 18250.6590 0.0000 0.0000 34369.3274 -155918.1436 298.0686 -190287.4710 -155824.9506 298.0118 -106.6036 -73.1913 562044.5243 -0.4564 -0.5484 PRESSURE: 322000 103.747 -48.6793 25.3658 -48.6803 37.7947 34.7754 25.366 34.7744 -193.21 GPRESSURE: 322000 89.3949 -56.529 80.7002 -99.6486 83.1012 7.96971 -24.0597 86.0831 -125.039 PRESSAVG: 322000 21.3723 -31.5768 -4.34519 -31.5768 -7.6352 -22.2286 -4.34518 -22.2285 -8.99426 GPRESSAVG: 322000 21.142 -31.5102 -3.90787 -31.6666 -7.4967 -22.0468 -4.76838 -22.2633 -8.99867 TIMING: 322000 CPU: 932.933, 0.00256351/step Wall: 932.933, 0.00256351/step, 3.33113 hours remaining, 208.320312 MB of memory in use. ENERGY: 322000 631.0038 1755.1832 1753.2998 90.9238 -212886.6047 18400.7135 0.0000 0.0000 34447.8981 -155807.5825 298.7500 -190255.4805 -155715.1288 298.2933 -17.2228 15.8191 562202.2626 1.5810 1.5489 PRESSURE: 323000 -74.8168 45.378 -149.685 45.3778 -367.419 199.852 -149.686 199.853 -320.965 GPRESSURE: 323000 -64.8701 108.802 -161.814 6.59172 -315.893 160.265 -133.002 176.894 -273.411 PRESSAVG: 323000 31.2668 28.8207 -17.1216 28.8206 -9.58128 3.85924 -17.1216 3.8593 -14.292 GPRESSAVG: 323000 31.4252 28.9159 -17.309 28.4574 -9.44603 4.07321 -16.7314 3.32764 -14.476 TIMING: 323000 CPU: 935.495, 0.00256177/step Wall: 935.495, 0.00256177/step, 3.32817 hours remaining, 208.320312 MB of memory in use. ENERGY: 323000 600.5621 1730.7870 1744.0444 101.2886 -212034.0236 17950.5370 0.0000 0.0000 34193.6555 -155713.1489 296.5451 -189906.8044 -155619.7420 298.1343 -254.4003 -218.0581 563069.1889 2.4645 2.5011 PRESSURE: 324000 49.9183 49.7619 -90.8315 49.7621 34.1007 -139.978 -90.8313 -139.979 -202.474 GPRESSURE: 324000 100.234 59.3838 -47.5444 27.2954 70.2981 -95.6056 -78.998 -208.673 -192.52 PRESSAVG: 324000 12.6094 0.0297025 -39.7541 0.0296774 8.90292 -6.34752 -39.7541 -6.34748 -26.2944 GPRESSAVG: 324000 12.8017 -0.0306605 -39.9041 0.235076 9.05627 -6.80799 -39.8569 -5.57971 -26.4002 TIMING: 324000 CPU: 938.068, 0.00257258/step Wall: 938.068, 0.00257258/step, 3.3415 hours remaining, 208.320312 MB of memory in use. ENERGY: 324000 597.8671 1755.0409 1745.9608 103.6674 -212314.4273 18168.1217 0.0000 0.0000 34581.8669 -155361.9024 299.9119 -189943.7693 -155265.7992 299.1502 -39.4851 -7.3293 561409.5453 -1.5940 -1.5141 LDB: ============= START OF LOAD BALANCING ============== 942.094 LDB: ============== END OF LOAD BALANCING =============== 942.094 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 942.095 LDB: ============= START OF LOAD BALANCING ============== 942.351 LDB: Largest compute 5842 load 0.021017 is 17.7% of average load 0.118863 LDB: Average compute 0.001347 is 1.1% of average load 0.118863 LDB: TIME 942.355 LOAD: AVG 0.118863 MAX 0.169026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 942.355 LOAD: AVG 0.118863 MAX 0.169026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: TIME 942.355 LOAD: AVG 0.118863 MAX 0.169026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 942.357 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 942.362 PRESSURE: 325000 -128.434 -38.5746 -40.8174 -38.5741 6.96032 -54.9174 -40.8167 -54.918 229.22 GPRESSURE: 325000 -63.2931 -23.8225 35.4364 -39.411 50.7046 -53.7982 -66.3885 -1.10654 209.576 PRESSAVG: 325000 24.3191 25.1895 -31.2523 25.1896 -15.0312 5.6632 -31.2523 5.66321 -7.12251 GPRESSAVG: 325000 24.2223 25.3132 -31.0275 24.6006 -15.1051 5.66636 -31.5721 5.30056 -7.09454 TIMING: 325000 CPU: 940.64, 0.00257225/step Wall: 940.64, 0.00257225/step, 3.34035 hours remaining, 209.402344 MB of memory in use. ENERGY: 325000 576.0953 1743.3141 1731.8629 100.7825 -212412.4553 18344.7125 0.0000 0.0000 34267.2038 -155648.4843 297.1830 -189915.6880 -155563.4834 298.5338 35.9153 65.6626 560937.2439 0.7218 0.6742 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 326000 81.4282 -51.8127 31.6702 -51.8133 -94.6619 127.346 31.6693 127.346 -9.63339 GPRESSURE: 326000 87.5248 18.0908 42.4623 -71.7442 -59.8238 146.609 65.6097 148.034 48.5409 PRESSAVG: 326000 -13.4607 8.55788 -2.19098 8.55786 -22.5505 -37.1368 -2.19096 -37.1368 38.1206 GPRESSAVG: 326000 -13.2433 8.82893 -1.92088 8.72735 -22.2616 -36.9167 -2.43605 -37.2582 38.0069 TIMING: 326000 CPU: 943.218, 0.00257814/step Wall: 943.218, 0.00257814/step, 3.34729 hours remaining, 209.472656 MB of memory in use. ENERGY: 326000 611.6724 1791.8104 1750.4838 92.7847 -212659.4186 18511.9033 0.0000 0.0000 34311.6061 -155589.1578 297.5680 -189900.7639 -155495.3471 297.9935 -7.6224 25.4140 563304.7718 0.7031 0.8340 PRESSURE: 327000 321.835 -21.4511 47.0617 -21.4515 101.816 -102.81 47.0613 -102.811 31.6446 GPRESSURE: 327000 339.543 84.0546 42.9655 -35.9497 164.669 -169.633 75.8733 -38.8796 51.5979 PRESSAVG: 327000 33.7045 -4.95527 15.6949 -4.95529 -34.6688 3.97281 15.6949 3.97286 3.23362 GPRESSAVG: 327000 33.8516 -4.69746 15.4908 -4.87215 -34.5149 3.41315 16.294 4.47362 2.99053 TIMING: 327000 CPU: 945.793, 0.00257492/step Wall: 945.793, 0.00257492/step, 3.34239 hours remaining, 209.472656 MB of memory in use. ENERGY: 327000 601.2894 1762.6053 1715.8692 95.7411 -212782.5065 18579.8511 0.0000 0.0000 34372.2939 -155654.8565 298.0944 -190027.1503 -155558.0109 298.4071 151.7652 185.2699 561155.8970 0.7565 0.7757 PRESSURE: 328000 -20.9604 35.7274 143.655 35.729 22.5984 -44.4285 143.656 -44.4289 -7.80457 GPRESSURE: 328000 15.6691 39.1923 172.29 51.3023 10.8891 -23.861 75.9222 6.38037 72.0177 PRESSAVG: 328000 37.1912 30.7853 9.82196 30.7853 2.71529 -18.7662 9.82198 -18.7661 -12.0994 GPRESSAVG: 328000 36.9134 30.6117 9.58065 30.6535 2.7756 -18.8402 9.70545 -18.4076 -11.9229 TIMING: 328000 CPU: 948.355, 0.00256212/step Wall: 948.355, 0.00256212/step, 3.32507 hours remaining, 209.472656 MB of memory in use. ENERGY: 328000 602.5227 1735.0629 1768.1862 100.2039 -212433.2100 18323.8910 0.0000 0.0000 34577.3032 -155326.0401 299.8723 -189903.3432 -155233.4666 299.3118 -2.0555 32.8586 561342.0246 9.2690 9.2554 LDB: ============= START OF LOAD BALANCING ============== 952.381 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 952.382 LDB: =============== DONE WITH MIGRATION ================ 952.383 LDB: ============= START OF LOAD BALANCING ============== 952.639 LDB: Largest compute 5842 load 0.019054 is 16.0% of average load 0.118888 LDB: Average compute 0.001349 is 1.1% of average load 0.118888 LDB: TIME 952.643 LOAD: AVG 0.118888 MAX 0.167816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.41 MB LDB: TIME 952.643 LOAD: AVG 0.118888 MAX 0.167816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: TIME 952.643 LOAD: AVG 0.118888 MAX 0.167816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 952.645 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 952.65 PRESSURE: 329000 -168.742 128.252 58.7448 128.252 163.09 -10.7186 58.7446 -10.7178 131.762 GPRESSURE: 329000 -100.34 220.688 84.2325 52.144 168.67 4.01801 -1.63501 -37.7769 155.475 PRESSAVG: 329000 3.48723 31.9757 31.1819 31.9757 25.6661 6.96262 31.1819 6.96264 -11.8685 GPRESSAVG: 329000 3.28681 32.2241 31.3644 32.1381 25.4209 7.69591 31.1286 6.53877 -11.5045 TIMING: 329000 CPU: 950.93, 0.00257514/step Wall: 950.93, 0.00257514/step, 3.34124 hours remaining, 208.429688 MB of memory in use. ENERGY: 329000 585.5677 1846.5884 1752.8095 98.8719 -212634.9197 18290.8509 0.0000 0.0000 34524.2863 -155535.9451 299.4125 -190060.2314 -155442.9573 298.7104 42.0368 74.6015 562507.7997 5.7616 5.7344 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: 330000 -40.8089 -20.7333 50.0468 -20.7347 -122.753 -130.261 50.047 -130.261 452.18 GPRESSURE: 330000 20.2078 -66.184 53.465 24.7977 -62.4035 -123.368 66.5673 -120.5 434.745 PRESSAVG: 330000 -4.74959 27.894 7.11128 27.8941 16.3364 -15.5214 7.11128 -15.5214 -5.66333 GPRESSAVG: 330000 -4.31326 27.8805 7.0324 28.0793 16.3367 -15.6636 6.78369 -15.1371 -6.05075 TIMING: 330000 CPU: 953.925, 0.00299505/step Wall: 953.925, 0.00299505/step, 3.88525 hours remaining, 208.632812 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: 330000 576.7636 1750.0868 1745.3330 108.3124 -212590.5289 18326.3431 0.0000 0.0000 34349.4379 -155734.2519 297.8961 -190083.6899 -155641.0198 298.5729 96.2059 130.8497 560412.0389 1.9745 1.9909 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 PRESSURE: 331000 111.587 -70.1944 -229.421 -70.1948 21.0221 -57.5203 -229.421 -57.5204 -137.479 GPRESSURE: 331000 160.799 -16.4295 -286 -90.9068 29.2365 -41.6928 -186.353 -71.7097 -86.3547 PRESSAVG: 331000 -14.8516 -6.14845 20.8165 -6.14844 8.61332 -19.2947 20.8166 -19.2947 -2.05517 GPRESSAVG: 331000 -14.8678 -6.43594 20.9304 -6.18443 8.59464 -19.3549 21.1979 -19.1271 -1.96397 TIMING: 331000 CPU: 956.512, 0.00258694/step Wall: 956.512, 0.00258694/step, 3.35512 hours remaining, 208.632812 MB of memory in use. ENERGY: 331000 618.7784 1818.3956 1760.1097 97.0974 -212772.0809 18458.4941 0.0000 0.0000 34390.3719 -155628.8339 298.2511 -190019.2057 -155549.7750 298.9153 -1.6233 34.5603 560009.7567 -2.7645 -2.7457 PRESSURE: 332000 115.797 153.563 195.065 153.563 227.995 24.8256 195.063 24.8269 -147.525 GPRESSURE: 332000 192.491 138.131 190.87 154.016 209.754 -16.1705 76.5487 52.2955 -116.708 PRESSAVG: 332000 23.3166 -10.5718 20.8962 -10.5718 -1.68999 15.7955 20.8962 15.7955 -18.2806 GPRESSAVG: 332000 23.3636 -10.5707 20.708 -10.5363 -1.43566 16.0894 20.8441 15.2559 -18.3432 TIMING: 332000 CPU: 959.074, 0.0025616/step Wall: 959.074, 0.0025616/step, 3.32154 hours remaining, 208.632812 MB of memory in use. ENERGY: 332000 562.5344 1771.8221 1761.6176 91.7666 -212287.5066 18294.5262 0.0000 0.0000 34418.6761 -155386.5636 298.4966 -189805.2396 -155303.1622 298.7661 65.4226 95.1791 561236.9917 1.1153 1.1949 LDB: ============= START OF LOAD BALANCING ============== 963.097 LDB: ============== END OF LOAD BALANCING =============== 963.097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 963.098 LDB: ============= START OF LOAD BALANCING ============== 963.355 LDB: Largest compute 5842 load 0.020025 is 16.8% of average load 0.118902 LDB: Average compute 0.001353 is 1.1% of average load 0.118902 LDB: TIME 963.359 LOAD: AVG 0.118902 MAX 0.167981 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.879 MB LDB: TIME 963.359 LOAD: AVG 0.118902 MAX 0.167981 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.949 MB LDB: TIME 963.359 LOAD: AVG 0.118902 MAX 0.167981 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 963.361 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 963.365 PRESSURE: 333000 -184.126 44.6468 -27.2149 44.6476 82.2842 -12.1037 -27.2144 -12.1016 -2.1 GPRESSURE: 333000 -141.812 -21.5022 37.9566 40.0869 153.407 -30.7806 -41.1627 72.1527 -17.4194 PRESSAVG: 333000 4.84693 22.7268 10.0277 22.7268 -5.42679 27.3748 10.0277 27.3748 16.4443 GPRESSAVG: 333000 4.82565 22.3524 9.8475 22.8925 -5.64877 27.1707 10.2615 27.225 16.8729 TIMING: 333000 CPU: 961.647, 0.00257364/step Wall: 961.647, 0.00257364/step, 3.33644 hours remaining, 208.375000 MB of memory in use. ENERGY: 333000 599.2712 1736.4396 1730.8438 93.5108 -212287.8685 18219.3029 0.0000 0.0000 34454.6253 -155453.8751 298.8084 -189908.5003 -155353.0079 298.5411 -34.6474 -1.9416 561461.1593 5.2881 5.3499 PRESSURE: 334000 62.0337 -18.2551 -17.0701 -18.2554 -127.487 19.719 -17.0698 19.719 5.33238 GPRESSURE: 334000 69.1852 -60.2244 -99.2692 -69.0211 -69.3979 2.07443 69.7751 35.0119 24.15 PRESSAVG: 334000 4.35371 -40.0576 -21.1419 -40.0576 2.86081 -2.74777 -21.1419 -2.74775 -21.1303 GPRESSAVG: 334000 4.10823 -39.8401 -21.1524 -40.2682 2.93296 -2.60334 -21.3388 -2.65642 -21.0951 TIMING: 334000 CPU: 964.211, 0.00256378/step Wall: 964.211, 0.00256378/step, 3.32295 hours remaining, 208.445312 MB of memory in use. ENERGY: 334000 598.9430 1829.1465 1762.1026 107.5448 -212677.1589 18252.4597 0.0000 0.0000 34584.7684 -155542.1939 299.9370 -190126.9623 -155449.6749 299.1561 -20.0403 7.9791 561010.4155 -4.6386 -4.6847 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: 335000 69.7085 -8.74287 164.793 -8.74132 53.6951 68.8536 164.794 68.8542 -41.5389 GPRESSURE: 335000 139.924 -16.6049 185.295 -10.0049 42.0541 43.8947 60.3691 90.6349 -6.2502 PRESSAVG: 335000 -30.3609 -19.2503 31.3712 -19.2503 9.03047 14.7854 31.3712 14.7853 19.9994 GPRESSAVG: 335000 -30.3017 -19.3965 31.4224 -19.0051 8.7983 14.6529 31.3583 14.602 19.7379 TIMING: 335000 CPU: 966.803, 0.00259195/step Wall: 966.803, 0.00259195/step, 3.35874 hours remaining, 208.570312 MB of memory in use. ENERGY: 335000 600.6963 1765.7029 1731.5767 100.2662 -212438.2520 18377.8926 0.0000 0.0000 34368.8122 -155493.3052 298.0642 -189862.1174 -155396.8389 299.5107 27.2882 58.5760 560904.6269 -0.4437 -0.5885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 PRESSURE: 336000 -214.047 60.2783 159.621 60.2799 2.64263 69.2114 159.622 69.213 15.9472 GPRESSURE: 336000 -148.669 35.5591 178.575 12.5542 17.6565 62.9631 139.564 60.8708 30.6603 PRESSAVG: 336000 33.1561 -8.26642 -2.76227 -8.26636 18.6028 11.6314 -2.76227 11.6315 -50.753 GPRESSAVG: 336000 33.0488 -8.22581 -2.58683 -8.73038 18.8955 11.5136 -3.17415 11.7439 -50.6236 TIMING: 336000 CPU: 969.367, 0.00256395/step Wall: 969.367, 0.00256395/step, 3.32174 hours remaining, 208.570312 MB of memory in use. ENERGY: 336000 650.9701 1802.9925 1724.4993 94.0977 -212171.3496 18060.5949 0.0000 0.0000 34456.9731 -155381.2220 298.8287 -189838.1951 -155287.8988 298.5773 -65.1525 -33.4506 560752.5414 0.3353 0.4402 LDB: ============= START OF LOAD BALANCING ============== 973.395 LDB: ============== END OF LOAD BALANCING =============== 973.395 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 973.396 LDB: ============= START OF LOAD BALANCING ============== 973.653 LDB: Largest compute 5842 load 0.019263 is 16.2% of average load 0.118956 LDB: Average compute 0.001353 is 1.1% of average load 0.118956 LDB: TIME 973.656 LOAD: AVG 0.118956 MAX 0.168504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.949 MB LDB: TIME 973.656 LOAD: AVG 0.118956 MAX 0.168504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.949 MB LDB: TIME 973.656 LOAD: AVG 0.118956 MAX 0.168504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.949 MB LDB: ============== END OF LOAD BALANCING =============== 973.658 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 973.663 PRESSURE: 337000 -145.552 -29.8575 53.2887 -29.8574 -283.893 106.514 53.2891 106.514 -58.244 GPRESSURE: 337000 -87.3953 -168.139 85.4088 75.6282 -277.244 149.918 -21.4623 61.8316 -22.5206 PRESSAVG: 337000 -21.9424 22.164 0.594405 22.164 0.914994 19.7857 0.594422 19.7857 10.9911 GPRESSAVG: 337000 -21.7733 21.8548 0.855363 22.8016 0.7792 19.765 1.0412 19.3032 11.0699 TIMING: 337000 CPU: 971.946, 0.00257849/step Wall: 971.946, 0.00257849/step, 3.33986 hours remaining, 208.750000 MB of memory in use. ENERGY: 337000 610.2649 1834.1792 1723.4257 103.3790 -212325.0229 18134.2335 0.0000 0.0000 34548.3137 -155371.2270 299.6209 -189919.5406 -155275.5767 299.4193 -162.5632 -129.0532 562303.6593 -3.3454 -3.3080 PRESSURE: 338000 -70.9305 221.668 124.172 221.669 -200.389 -136.081 124.172 -136.08 -170.458 GPRESSURE: 338000 -15.8054 191.63 95.3965 153.519 -218.461 -155.238 158.587 14.8489 -115.717 PRESSAVG: 338000 8.46892 18.4212 1.85045 18.4211 10.0474 22.4015 1.85043 22.4014 -25.0045 GPRESSAVG: 338000 8.59765 18.9665 1.56135 18.21 9.90723 22.3096 1.93325 22.7723 -24.7075 TIMING: 338000 CPU: 974.512, 0.00256661/step Wall: 974.512, 0.00256661/step, 3.32377 hours remaining, 208.816406 MB of memory in use. ENERGY: 338000 597.7330 1764.4340 1764.0935 105.6924 -212267.3558 18131.0241 0.0000 0.0000 34325.6811 -155578.6977 297.6901 -189904.3789 -155493.7573 299.7796 -147.2594 -116.6609 563485.2338 -2.1627 -2.0675 PRESSURE: 339000 -219.386 80.2717 -38.6358 80.2717 -110.569 22.7108 -38.6364 22.7122 -320.195 GPRESSURE: 339000 -164.419 160.919 -57.4168 58.6417 -67.1168 -43.8019 9.75863 -74.9138 -326.789 PRESSAVG: 339000 7.29757 -20.7721 -35.2444 -20.772 51.8164 14.5984 -35.2443 14.5984 -33.2409 GPRESSAVG: 339000 7.53667 -21.0131 -35.321 -20.5655 51.7408 14.8352 -35.1258 14.5331 -33.639 TIMING: 339000 CPU: 977.082, 0.00257012/step Wall: 977.082, 0.00257012/step, 3.32759 hours remaining, 208.816406 MB of memory in use. ENERGY: 339000 628.6120 1733.8317 1746.1522 99.6405 -212287.0920 17923.6040 0.0000 0.0000 34386.4229 -155768.8288 298.2169 -190155.2517 -155673.1129 298.4299 -216.7169 -186.1081 561529.6070 8.6243 8.5461 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES PRESSURE: 340000 148.518 -130.553 -99.6071 -130.553 88.8376 -24.855 -99.609 -24.8547 80.4528 GPRESSURE: 340000 225.576 -177.683 -109.957 -193.713 105.122 -69.7557 25.1728 -5.83802 93.0369 PRESSAVG: 340000 -23.1148 -1.55205 13.8041 -1.55205 22.3804 -1.305 13.8041 -1.30501 -2.51485 GPRESSAVG: 340000 -23.2239 -2.00635 13.9462 -1.11474 22.4365 -0.881591 13.5086 -1.644 -2.25498 TIMING: 340000 CPU: 979.762, 0.00267939/step Wall: 979.762, 0.00267939/step, 3.46832 hours remaining, 208.941406 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: 340000 597.5346 1811.6877 1738.7307 102.5602 -212560.0112 18437.2588 0.0000 0.0000 34391.0708 -155481.1683 298.2572 -189872.2391 -155388.4200 298.8220 105.9363 141.2448 560728.0570 -1.0831 -1.0141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 983.812 LDB: ============== END OF LOAD BALANCING =============== 983.812 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 983.813 LDB: ============= START OF LOAD BALANCING ============== 984.07 LDB: Largest compute 5842 load 0.017417 is 14.7% of average load 0.118833 LDB: Average compute 0.001339 is 1.1% of average load 0.118833 LDB: TIME 984.074 LOAD: AVG 0.118833 MAX 0.172717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.078 MB LDB: TIME 984.074 LOAD: AVG 0.118833 MAX 0.172717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.281 MB LDB: TIME 984.074 LOAD: AVG 0.118833 MAX 0.172717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.281 MB LDB: ============== END OF LOAD BALANCING =============== 984.076 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 984.08 PRESSURE: 341000 -37.1614 113.999 131.3 114 86.3673 33.8727 131.299 33.8709 -46.7151 GPRESSURE: 341000 -2.40232 71.2325 168.085 97.663 124.597 28.7241 102.652 69.129 -31.3552 PRESSAVG: 341000 -17.4258 -24.984 3.0035 -24.984 -11.1813 1.12017 3.0035 1.12014 27.84 GPRESSAVG: 341000 -17.2952 -24.1335 3.21594 -25.388 -11.3621 0.906036 2.60501 1.50719 27.7621 TIMING: 341000 CPU: 982.366, 0.00260422/step Wall: 982.366, 0.00260422/step, 3.3703 hours remaining, 207.722656 MB of memory in use. ENERGY: 341000 587.1284 1775.5877 1757.7831 97.3160 -212111.4680 18216.3559 0.0000 0.0000 34385.7218 -155291.5752 298.2108 -189677.2970 -155203.1976 298.8464 0.8303 30.2797 562681.2666 -0.2557 -0.2984 PRESSURE: 342000 143.974 -128.327 -32.5222 -128.326 -126.953 63.0736 -32.5218 63.0716 -251.919 GPRESSURE: 342000 155.6 -73.3688 30.3207 -48.4976 -138.705 -7.17379 -40.0535 130.215 -157.738 PRESSAVG: 342000 4.61639 39.479 13.7325 39.4789 4.37118 8.3968 13.7325 8.39679 10.4099 GPRESSAVG: 342000 4.37661 38.888 13.4034 39.3982 4.4999 8.09883 14.1577 8.80188 10.3865 TIMING: 342000 CPU: 984.932, 0.00256572/step Wall: 984.932, 0.00256572/step, 3.31975 hours remaining, 207.792969 MB of memory in use. ENERGY: 342000 601.5667 1776.5867 1758.4897 101.8036 -212325.4394 18151.6139 0.0000 0.0000 34206.5100 -155728.8688 296.6566 -189935.3788 -155634.8789 298.9438 -78.2995 -46.9476 561059.5109 6.4658 6.4210 PRESSURE: 343000 26.8834 140.544 121.396 140.545 -149.138 12.1904 121.398 12.191 174.919 GPRESSURE: 343000 132.325 73.1087 76.8202 161.78 -161.467 18.2796 57.1821 -21.3102 183.005 PRESSAVG: 343000 9.87309 15.5205 -13.2507 15.5205 14.7243 -1.91886 -13.2507 -1.91881 -29.3037 GPRESSAVG: 343000 10.0966 15.731 -13.1257 15.2253 14.4586 -1.7265 -13.3145 -2.55979 -29.1012 TIMING: 343000 CPU: 987.496, 0.00256394/step Wall: 987.496, 0.00256394/step, 3.31674 hours remaining, 207.792969 MB of memory in use. ENERGY: 343000 600.9178 1763.0744 1773.1935 93.7225 -212837.6200 18498.2581 0.0000 0.0000 34336.6352 -155771.8186 297.7851 -190108.4538 -155667.9531 297.9010 17.5549 51.2879 560412.4329 -1.5688 -1.5154 PRESSURE: 344000 143.378 -234.354 -63.109 -234.355 132.888 -49.6959 -63.1075 -49.6941 -101.464 GPRESSURE: 344000 197.391 -213.551 -92.0784 -285.327 143.732 -43.2528 -46.1385 -42.3747 -64.3071 PRESSAVG: 344000 0.188549 0.995086 10.5879 0.995144 -14.8989 18.3734 10.588 18.3734 14.556 GPRESSAVG: 344000 -0.0293287 0.680584 10.472 1.32446 -14.9068 18.2868 10.5547 18.7817 14.6783 TIMING: 344000 CPU: 990.07, 0.0025741/step Wall: 990.07, 0.0025741/step, 3.32917 hours remaining, 207.792969 MB of memory in use. ENERGY: 344000 578.3540 1765.7882 1768.1002 112.0742 -212983.4625 18468.8127 0.0000 0.0000 34860.7188 -155429.6143 302.3302 -190290.3331 -155333.8553 299.3536 58.2675 92.2718 560617.0400 -0.0515 -0.0859 LDB: ============= START OF LOAD BALANCING ============== 994.097 LDB: ============== END OF LOAD BALANCING =============== 994.097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 994.098 LDB: ============= START OF LOAD BALANCING ============== 994.356 LDB: Largest compute 5842 load 0.017736 is 14.9% of average load 0.118911 LDB: Average compute 0.001335 is 1.1% of average load 0.118911 LDB: TIME 994.36 LOAD: AVG 0.118911 MAX 0.174306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.27 MB LDB: TIME 994.36 LOAD: AVG 0.118911 MAX 0.174306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: TIME 994.36 LOAD: AVG 0.118911 MAX 0.174306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.27 MB LDB: ============== END OF LOAD BALANCING =============== 994.363 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 994.367 PRESSURE: 345000 74.0399 -126.932 7.79605 -126.931 -37.0758 -10.9268 7.79672 -10.9277 -154.051 GPRESSURE: 345000 89.6034 -115.484 -60.7611 -91.5044 26.2649 -15.7833 40.9922 -35.6693 -124.329 PRESSAVG: 345000 -4.63822 -28.4258 24.5411 -28.4258 -1.18676 13.1604 24.5411 13.1604 31.0397 GPRESSAVG: 345000 -4.629 -28.4288 24.8691 -28.439 -1.14096 13.1392 24.6296 13.1674 30.93 TIMING: 345000 CPU: 992.655, 0.00258558/step Wall: 992.655, 0.00258558/step, 3.3433 hours remaining, 208.574219 MB of memory in use. ENERGY: 345000 609.0632 1776.2922 1727.0046 100.1210 -212065.6442 18059.5026 0.0000 0.0000 34457.0972 -155336.5635 298.8298 -189793.6606 -155255.7347 299.3535 -39.0291 -2.8201 561091.3157 8.4049 8.3867 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 -80.5563 -29.9994 1.04827 -29.9989 -85.4949 73.3892 1.04827 73.3908 -30.4051 GPRESSURE: 346000 -14.9207 57.4776 13.0219 -41.5819 -55.2008 93.4631 -107.53 48.5614 -15.7637 PRESSAVG: 346000 -7.34466 -3.36001 3.3741 -3.35996 -15.042 -33.0573 3.37409 -33.0573 22.8319 GPRESSAVG: 346000 -7.40609 -3.0664 3.18479 -3.36129 -14.8923 -32.8358 3.66088 -33.744 22.8426 TIMING: 346000 CPU: 995.338, 0.00268251/step Wall: 995.338, 0.00268251/step, 3.4679 hours remaining, 208.902344 MB of memory in use. ENERGY: 346000 608.0930 1772.1380 1755.3184 104.6042 -212119.3335 18163.9125 0.0000 0.0000 34405.7584 -155309.5091 298.3846 -189715.2675 -155216.2528 299.2150 -65.4854 -28.6284 563541.9852 0.1484 0.1814 PRESSURE: 347000 76.8846 172.6 73.9907 172.601 316.075 -60.6026 73.991 -60.6024 49.1552 GPRESSURE: 347000 94.5478 193.906 120.649 98.3102 355.732 -87.6354 99.1601 -30.2058 88.7031 PRESSAVG: 347000 -10.3607 -5.01086 9.07552 -5.01089 3.70295 -19.0076 9.07553 -19.0076 12.0724 GPRESSAVG: 347000 -10.1833 -5.26968 9.12599 -4.98187 3.50004 -19.2556 9.27379 -18.458 12.4221 TIMING: 347000 CPU: 997.899, 0.00256134/step Wall: 997.899, 0.00256134/step, 3.31053 hours remaining, 208.902344 MB of memory in use. ENERGY: 347000 578.0727 1787.9783 1723.5537 101.8584 -212258.8414 18417.2258 0.0000 0.0000 34490.8196 -155159.3328 299.1223 -189650.1524 -155058.4194 299.6387 147.3715 179.6611 562226.9013 1.8049 1.9130 PRESSURE: 348000 -169.86 68.2356 126.041 68.2356 -143.33 -12.9875 126.041 -12.9875 -442.212 GPRESSURE: 348000 -95.8949 105.579 207.7 14.3462 -186.835 28.9196 116.97 -47.7659 -368.009 PRESSAVG: 348000 48.5777 18.1183 16.2871 18.1183 -20.3931 4.05623 16.2871 4.05625 -21.4342 GPRESSAVG: 348000 49.0028 17.7881 16.401 18.3962 -20.1391 4.56125 16.403 3.44202 -21.9443 TIMING: 348000 CPU: 1000.47, 0.00256713/step Wall: 1000.47, 0.00256713/step, 3.3173 hours remaining, 208.902344 MB of memory in use. ENERGY: 348000 598.5727 1756.4583 1757.9560 97.7686 -212127.7150 17951.4578 0.0000 0.0000 34267.1725 -155698.3290 297.1827 -189965.5015 -155604.4995 298.8396 -251.8009 -216.9127 562345.4413 2.2501 2.3065 LDB: ============= START OF LOAD BALANCING ============== 1004.5 LDB: ============== END OF LOAD BALANCING =============== 1004.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1004.5 LDB: ============= START OF LOAD BALANCING ============== 1004.76 LDB: Largest compute 5842 load 0.019057 is 16.0% of average load 0.118951 LDB: Average compute 0.001341 is 1.1% of average load 0.118951 LDB: TIME 1004.76 LOAD: AVG 0.118951 MAX 0.168501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.156 MB LDB: TIME 1004.76 LOAD: AVG 0.118951 MAX 0.168501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: TIME 1004.76 LOAD: AVG 0.118951 MAX 0.168501 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1004.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1004.77 PRESSURE: 349000 -44.2057 -65.8992 51.2842 -65.8997 66.5532 -34.0124 51.2832 -34.0138 -68.6229 GPRESSURE: 349000 10.9664 -37.2733 43.9083 62.2452 83.0705 3.5301 35.9182 -110.703 -38.3376 PRESSAVG: 349000 25.3885 -7.97003 4.2746 -7.96999 -6.60907 -9.95852 4.27458 -9.95847 1.04724 GPRESSAVG: 349000 25.2918 -7.7305 3.96083 -8.45627 -6.43661 -10.5039 4.0958 -9.67802 1.023 TIMING: 349000 CPU: 1003.05, 0.002587/step Wall: 1003.05, 0.002587/step, 3.34226 hours remaining, 207.746094 MB of memory in use. ENERGY: 349000 599.3976 1785.2128 1742.6864 99.8009 -212542.2929 18151.0125 0.0000 0.0000 34348.4656 -155815.7172 297.8877 -190164.1827 -155718.2598 298.3402 -15.4251 18.5665 559871.1591 6.6089 6.6261 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 350000 -30.5826 17.3324 67.1139 17.3318 6.069 177.945 67.1133 177.945 -30.9067 GPRESSURE: 350000 -32.3513 -85.6897 1.72519 19.6123 69.4709 300.755 81.8918 107.937 1.35607 PRESSAVG: 350000 18.3131 14.8661 19.0407 14.8661 14.4787 24.5032 19.0407 24.5032 -15.2325 GPRESSAVG: 350000 18.44 14.5224 19.0309 15.4577 14.467 24.9395 18.8323 24.735 -15.2623 TIMING: 350000 CPU: 1005.63, 0.00257729/step Wall: 1005.63, 0.00257729/step, 3.329 hours remaining, 208.074219 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: 350000 639.8437 1825.9475 1750.1079 94.4853 -212637.7780 18256.6116 0.0000 0.0000 34409.9768 -155660.8052 298.4212 -190070.7820 -155560.9866 298.6729 -18.4734 12.8252 560730.5719 5.8531 5.8816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 351000 -117.617 53.7806 118.875 53.7807 -171.676 147.28 118.875 147.28 -157.598 GPRESSURE: 351000 -72.9875 78.7511 27.4267 39.2981 -138.441 105.658 130.925 190.517 -140.273 PRESSAVG: 351000 25.6701 -3.32223 15.1335 -3.32225 -5.37398 15.9627 15.1335 15.9627 -18.7052 GPRESSAVG: 351000 25.636 -3.28447 15.0811 -3.54073 -5.28947 15.6271 14.9918 15.9628 -18.5982 TIMING: 351000 CPU: 1008.2, 0.0025706/step Wall: 1008.2, 0.0025706/step, 3.31965 hours remaining, 208.074219 MB of memory in use. ENERGY: 351000 629.4616 1797.4847 1776.4621 104.2396 -212465.0712 18179.5065 0.0000 0.0000 34412.6224 -155565.2944 298.4441 -189977.9167 -155475.3223 298.6228 -148.9637 -117.2338 562772.6230 0.5303 0.5828 PRESSURE: 352000 -108.981 206.704 -77.0375 206.704 75.9766 25.7508 -77.0374 25.7514 97.9215 GPRESSURE: 352000 -27.1489 234.741 -105.554 206.5 46.3827 20.1325 -78.8786 115.643 134.506 PRESSAVG: 352000 29.1821 21.0948 13.5648 21.0948 -34.3154 12.6943 13.5648 12.6944 4.2068 GPRESSAVG: 352000 28.866 21.1768 13.7787 21.3765 -33.8641 12.7041 13.5528 13.1349 4.09593 TIMING: 352000 CPU: 1010.77, 0.00256696/step Wall: 1010.77, 0.00256696/step, 3.31423 hours remaining, 208.074219 MB of memory in use. ENERGY: 352000 615.2303 1765.6242 1736.9087 95.6090 -212072.6771 18245.8652 0.0000 0.0000 34472.4486 -155140.9910 298.9630 -189613.4396 -155042.9804 299.5928 21.6389 51.2466 560959.0278 -0.3088 -0.3007 LDB: ============= START OF LOAD BALANCING ============== 1014.8 LDB: ============== END OF LOAD BALANCING =============== 1014.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1014.8 LDB: ============= START OF LOAD BALANCING ============== 1015.06 LDB: Largest compute 5842 load 0.017557 is 14.8% of average load 0.118965 LDB: Average compute 0.001339 is 1.1% of average load 0.118965 LDB: TIME 1015.06 LOAD: AVG 0.118965 MAX 0.169909 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.613 MB LDB: TIME 1015.06 LOAD: AVG 0.118965 MAX 0.169909 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 1015.06 LOAD: AVG 0.118965 MAX 0.169909 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: ============== END OF LOAD BALANCING =============== 1015.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1015.07 PRESSURE: 353000 -20.0826 32.6467 67.569 32.6472 -155.745 -46.6524 67.568 -46.6532 211.496 GPRESSURE: 353000 -2.38584 48.1523 52.0373 -1.60341 -145.762 -83.7324 65.7922 -47.8967 284.759 PRESSAVG: 353000 -0.509016 11.1686 3.91267 11.1686 -7.89189 -18.9061 3.91265 -18.9061 23.5896 GPRESSAVG: 353000 -0.243825 11.3874 3.62436 11.0699 -8.38891 -18.6419 3.68468 -19.4344 23.7447 TIMING: 353000 CPU: 1013.35, 0.00258664/step Wall: 1013.35, 0.00258664/step, 3.33892 hours remaining, 207.542969 MB of memory in use. ENERGY: 353000 582.0497 1762.4739 1738.5941 96.2456 -212361.9713 18383.7261 0.0000 0.0000 34677.7701 -155121.1118 300.7436 -189798.8820 -155028.4153 299.7178 11.8896 45.5370 563228.0817 5.0629 5.0373 PRESSURE: 354000 -90.7948 79.4794 -266.48 79.4798 -381.432 -64.8986 -266.481 -64.8993 -245 GPRESSURE: 354000 -61.0566 144.887 -269.576 84.599 -354.317 -143.074 -281.463 -40.3107 -199.418 PRESSAVG: 354000 13.1876 -5.01205 15.9865 -5.01208 10.5832 -2.61244 15.9865 -2.6124 11.4125 GPRESSAVG: 354000 13.1638 -4.56939 16.0139 -5.27593 10.5608 -2.45679 16.6304 -2.45667 11.2843 TIMING: 354000 CPU: 1015.93, 0.00257484/step Wall: 1015.93, 0.00257484/step, 3.32297 hours remaining, 207.609375 MB of memory in use. ENERGY: 354000 675.6027 1748.3816 1747.9985 105.1538 -212267.6589 18125.6426 0.0000 0.0000 34397.2634 -155467.6163 298.3109 -189864.8797 -155377.2612 299.0644 -239.0756 -204.9303 563212.2689 11.7278 11.6696 PRESSURE: 355000 -3.48237 -72.8203 -48.425 -72.8219 140.981 90.0685 -48.4252 90.0682 114.349 GPRESSURE: 355000 65.3289 -12.9237 -67.9871 -20.5327 154.13 48.5803 14.4565 125.06 137.614 PRESSAVG: 355000 -19.5474 14.8864 14.0428 14.8864 34.6905 -9.21125 14.0428 -9.21122 -6.64621 GPRESSAVG: 355000 -19.631 15.0042 14.088 14.8327 34.4395 -9.21977 13.777 -9.5773 -6.48163 TIMING: 355000 CPU: 1018.5, 0.00256997/step Wall: 1018.5, 0.00256997/step, 3.31598 hours remaining, 207.609375 MB of memory in use. ENERGY: 355000 588.6350 1804.6211 1752.4319 100.9719 -212651.5394 18382.7697 0.0000 0.0000 34343.1355 -155678.9744 297.8415 -190022.1099 -155595.0892 298.7792 83.9493 119.0242 561151.2614 2.8323 2.7756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 355000 WRITING COORDINATES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 356000 -428.516 52.0485 -100.532 52.0484 -482.252 -96.7923 -100.532 -96.7916 -116.649 GPRESSURE: 356000 -371.332 90.5721 -69.1483 66.4804 -488.96 -130.079 -177.499 -102.978 -72.1268 PRESSAVG: 356000 32.3138 0.0469127 11.9393 0.0469179 -3.55192 -14.1489 11.9394 -14.1489 -26.3339 GPRESSAVG: 356000 32.5322 0.0917909 11.8094 -0.176255 -3.42063 -14.1699 12.1404 -14.1911 -26.6254 TIMING: 356000 CPU: 1021.09, 0.00259152/step Wall: 1021.09, 0.00259152/step, 3.34307 hours remaining, 207.609375 MB of memory in use. ENERGY: 356000 577.2609 1804.7438 1747.2534 110.9826 -211808.6640 17754.0339 0.0000 0.0000 34541.6092 -155272.7802 299.5627 -189814.3894 -155174.0602 298.9288 -342.4725 -310.8065 562661.5222 0.8093 0.8287 LDB: ============= START OF LOAD BALANCING ============== 1025.12 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1025.12 LDB: =============== DONE WITH MIGRATION ================ 1025.12 LDB: ============= START OF LOAD BALANCING ============== 1025.38 LDB: Largest compute 5842 load 0.017209 is 14.5% of average load 0.118889 LDB: Average compute 0.001345 is 1.1% of average load 0.118889 LDB: TIME 1025.38 LOAD: AVG 0.118889 MAX 0.167456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.031 MB LDB: TIME 1025.38 LOAD: AVG 0.118889 MAX 0.167456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: TIME 1025.38 LOAD: AVG 0.118889 MAX 0.167456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.23 MB LDB: ============== END OF LOAD BALANCING =============== 1025.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1025.39 PRESSURE: 357000 62.5627 -20.3143 16.5065 -20.3154 152.728 95.5191 16.5065 95.5189 -170.179 GPRESSURE: 357000 90.0876 -13.0789 87.3065 -81.3604 221.574 113.378 -52.3721 76.82 -161.53 PRESSAVG: 357000 -13.9715 -20.7174 -13.799 -20.7174 29.5313 -5.48977 -13.799 -5.48979 -19.2608 GPRESSAVG: 357000 -14.1278 -21.2205 -13.9598 -20.8448 29.6741 -5.82497 -13.3611 -5.41034 -19.141 TIMING: 357000 CPU: 1023.68, 0.0025887/step Wall: 1023.68, 0.0025887/step, 3.33871 hours remaining, 208.632812 MB of memory in use. ENERGY: 357000 618.3700 1788.7194 1729.8755 99.6164 -212610.6926 18368.7657 0.0000 0.0000 34629.1707 -155376.1750 300.3221 -190005.3457 -155281.9408 299.4990 15.0371 50.0440 560616.1360 -1.2336 -1.1982 PRESSURE: 358000 -163.489 -30.8241 -119.506 -30.8261 163.696 145.532 -119.506 145.532 -54.6988 GPRESSURE: 358000 -144.551 -1.15184 -75.9244 -57.7422 204.195 121.984 -128.968 151.327 -14.7576 PRESSAVG: 358000 -24.1912 -10.7547 -3.08528 -10.7547 37.6148 -8.93996 -3.08525 -8.93997 2.83948 GPRESSAVG: 358000 -24.4292 -10.389 -2.65737 -10.521 37.5023 -8.61028 -3.4317 -8.94738 2.95181 TIMING: 358000 CPU: 1026.25, 0.00257046/step Wall: 1026.25, 0.00257046/step, 3.31446 hours remaining, 208.835938 MB of memory in use. ENERGY: 358000 620.3967 1837.0347 1764.2587 93.1571 -212500.1047 18294.1288 0.0000 0.0000 34705.0117 -155186.1169 300.9799 -189891.1286 -155095.8406 299.6890 -18.1639 14.9623 561920.4463 5.4210 5.3416 PRESSURE: 359000 -217.657 -36.0809 83.2821 -36.0803 -241.966 9.32906 83.2823 9.32889 -189.768 GPRESSURE: 359000 -180.609 -30.8874 18.4155 -41.0844 -167.652 6.97964 89.5219 -23.8376 -195.162 PRESSAVG: 359000 17.5576 -1.39803 20.189 -1.39801 -25.316 15.2946 20.189 15.2946 13.662 GPRESSAVG: 359000 17.9755 -1.66175 19.9809 -1.62538 -25.3423 15.1925 20.3905 15.4507 13.632 TIMING: 359000 CPU: 1028.81, 0.00256431/step Wall: 1028.81, 0.00256431/step, 3.30583 hours remaining, 208.835938 MB of memory in use. ENERGY: 359000 601.8417 1758.8131 1751.2960 101.9988 -211999.7275 18028.9166 0.0000 0.0000 34585.5038 -155171.3574 299.9434 -189756.8613 -155078.2017 299.8979 -216.4637 -181.1412 563599.8923 1.9679 2.0884 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 360000 -36.3748 8.88829 24.9778 8.88723 154.261 -47.8799 24.978 -47.8803 -52.2537 GPRESSURE: 360000 -79.145 25.6069 -74.332 18.4937 190.888 16.1453 92.2032 -108.226 46.18 PRESSAVG: 360000 33.8133 -2.52 -21.2876 -2.52001 -19.2791 5.934 -21.2877 5.93398 -5.76912 GPRESSAVG: 360000 33.734 -2.81231 -21.0705 -2.28345 -19.4189 5.80946 -21.1266 5.87488 -5.61253 TIMING: 360000 CPU: 1031.62, 0.00280659/step Wall: 1031.62, 0.00280659/step, 3.61738 hours remaining, 208.835938 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: 360000 604.8364 1771.8397 1756.4012 109.4945 -212215.4456 18234.0695 0.0000 0.0000 34628.0490 -155110.7553 300.3124 -189738.8043 -155026.6384 299.9177 21.8774 52.6411 562763.2401 2.9217 2.9008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1035.66 LDB: ============== END OF LOAD BALANCING =============== 1035.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1035.66 LDB: ============= START OF LOAD BALANCING ============== 1035.92 LDB: Largest compute 5842 load 0.018793 is 15.8% of average load 0.119031 LDB: Average compute 0.001340 is 1.1% of average load 0.119031 LDB: TIME 1035.92 LOAD: AVG 0.119031 MAX 0.170019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.734 MB LDB: TIME 1035.92 LOAD: AVG 0.119031 MAX 0.170019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: TIME 1035.92 LOAD: AVG 0.119031 MAX 0.170019 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: ============== END OF LOAD BALANCING =============== 1035.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1035.93 PRESSURE: 361000 -104.959 -58.8976 35.5926 -58.8957 -53.0567 2.85888 35.5927 2.85841 -314.64 GPRESSURE: 361000 -68.0681 -118.83 62.3121 -41.9748 -0.971382 19.8706 122.525 -17.219 -302.529 PRESSAVG: 361000 25.8225 19.0947 -9.25512 19.0947 13.6283 -30.6094 -9.25512 -30.6094 -28.9674 GPRESSAVG: 361000 25.8885 19.3282 -9.19189 18.9081 13.6079 -31.0397 -9.58769 -30.4648 -29.103 TIMING: 361000 CPU: 1034.21, 0.00259216/step Wall: 1034.21, 0.00259216/step, 3.34028 hours remaining, 208.777344 MB of memory in use. ENERGY: 361000 580.3534 1825.6860 1747.3887 98.6138 -211773.3950 17882.9795 0.0000 0.0000 34507.2184 -155131.1552 299.2645 -189638.3736 -155039.6651 299.8021 -157.5517 -123.8562 561842.6333 3.4945 3.4645 PRESSURE: 362000 -171.754 211.19 -111.154 211.189 5.21337 -53.604 -111.154 -53.6027 -82.0106 GPRESSURE: 362000 -149.196 128.96 -65.258 132.992 112.218 -14.5793 -172.043 -30.3608 -117.026 PRESSAVG: 362000 22.1562 11.1593 4.63732 11.1594 -23.8104 8.63437 4.63732 8.63435 28.8051 GPRESSAVG: 362000 21.6962 11.5915 5.26836 10.9089 -23.8887 8.89558 4.0542 8.72245 28.8899 TIMING: 362000 CPU: 1036.79, 0.00257272/step Wall: 1036.79, 0.00257272/step, 3.31452 hours remaining, 208.976562 MB of memory in use. ENERGY: 362000 618.4223 1789.1773 1720.8493 91.3538 -212249.3772 18184.6279 0.0000 0.0000 34630.1688 -155214.7777 300.3308 -189844.9465 -155126.4169 300.0900 -82.8506 -51.3349 561844.8044 9.0503 8.8991 PRESSURE: 363000 -77.5495 34.2601 5.90795 34.2597 -130.599 53.4294 5.9075 53.4291 -116.116 GPRESSURE: 363000 -76.6178 59.4822 -47.2651 37.1432 -87.3998 52.5201 83.4848 105.911 -58.4029 PRESSAVG: 363000 38.7948 -19.6786 -18.3444 -19.6786 -29.6487 -14.8252 -18.3444 -14.8252 12.3464 GPRESSAVG: 363000 38.9821 -20.1226 -18.6862 -19.0252 -29.807 -14.6078 -17.8856 -14.3938 12.1838 TIMING: 363000 CPU: 1039.35, 0.00256776/step Wall: 1039.35, 0.00256776/step, 3.30742 hours remaining, 208.976562 MB of memory in use. ENERGY: 363000 587.9646 1765.4001 1755.5137 99.0437 -212241.0118 18098.3692 0.0000 0.0000 34246.1086 -155688.6119 297.0000 -189934.7205 -155594.0487 299.3070 -108.0882 -74.1402 561867.8803 7.1642 7.1196 PRESSURE: 364000 146.525 6.9723 48.22 6.97203 -210.733 -82.9019 48.2196 -82.9013 130.386 GPRESSURE: 364000 149.636 -41.1065 38.6011 36.0704 -190.371 -33.207 119.04 -62.0279 201.802 PRESSAVG: 364000 -0.975059 -21.2788 -4.27211 -21.2788 10.2428 -12.2318 -4.27213 -12.2318 -2.63731 GPRESSAVG: 364000 -0.85256 -21.0394 -4.07625 -21.603 10.4541 -12.2578 -4.4696 -12.3869 -2.74742 TIMING: 364000 CPU: 1041.93, 0.00257479/step Wall: 1041.93, 0.00257479/step, 3.31576 hours remaining, 208.976562 MB of memory in use. ENERGY: 364000 592.4703 1782.3596 1742.1217 103.1371 -212002.8022 18232.9815 0.0000 0.0000 34360.2639 -155189.4682 297.9900 -189549.7320 -155102.9146 298.9683 22.0594 53.6891 561684.9518 2.2102 2.2847 LDB: ============= START OF LOAD BALANCING ============== 1045.96 LDB: ============== END OF LOAD BALANCING =============== 1045.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1045.96 LDB: ============= START OF LOAD BALANCING ============== 1046.22 LDB: Largest compute 5842 load 0.018567 is 15.6% of average load 0.118881 LDB: Average compute 0.001338 is 1.1% of average load 0.118881 LDB: TIME 1046.22 LOAD: AVG 0.118881 MAX 0.168993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.645 MB LDB: TIME 1046.22 LOAD: AVG 0.118881 MAX 0.168993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.848 MB LDB: TIME 1046.22 LOAD: AVG 0.118881 MAX 0.168993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1046.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1046.23 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: 365000 30.3594 -10.9783 -61.8252 -10.9787 175.639 -98.7282 -61.8247 -98.7275 173.377 GPRESSURE: 365000 45.9552 24.9501 -85.4047 26.2554 203.793 -96.5348 -39.1696 -80.5317 231.082 PRESSAVG: 365000 37.0072 -2.61155 -25.524 -2.61158 -17.4105 6.07735 -25.524 6.07733 -33.1812 GPRESSAVG: 365000 36.7801 -2.51703 -25.88 -2.69474 -17.2997 5.82841 -25.1458 6.27309 -33.218 TIMING: 365000 CPU: 1044.54, 0.00261272/step Wall: 1044.54, 0.00261272/step, 3.36387 hours remaining, 208.078125 MB of memory in use. ENERGY: 365000 607.2857 1774.4809 1746.5071 87.8660 -212350.8757 18402.3079 0.0000 0.0000 34687.5554 -155044.8727 300.8285 -189732.4281 -154956.2293 299.3110 126.4586 160.2767 561434.6201 -4.5282 -4.5792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 PRESSURE: 366000 155.451 124.07 -49.2327 124.07 75.7159 187.054 -49.234 187.054 150.49 GPRESSURE: 366000 199.937 89.3228 2.81853 196.57 133.924 110.398 -56.5903 257.706 146.431 PRESSAVG: 366000 -15.8231 -30.5325 -35.9103 -30.5325 2.30089 3.20784 -35.9103 3.20785 -0.652001 GPRESSAVG: 366000 -15.5396 -30.3952 -35.7265 -30.3219 2.18505 3.1422 -35.5675 2.69789 -0.521815 TIMING: 366000 CPU: 1047.12, 0.00258172/step Wall: 1047.12, 0.00258172/step, 3.32325 hours remaining, 208.078125 MB of memory in use. ENERGY: 366000 600.0542 1749.3292 1754.6678 91.2435 -212849.4535 18530.9511 0.0000 0.0000 34697.0056 -155426.2020 300.9104 -190123.2076 -155333.4663 299.7605 127.2188 160.0975 561492.2936 -4.7247 -4.6254 PRESSURE: 367000 -64.504 4.083 104.294 4.08237 -235.3 -30.9503 104.293 -30.9505 -84.9184 GPRESSURE: 367000 -9.62941 -20.0676 229.875 61.5935 -216.377 -45.3806 89.1283 -31.2701 -59.2841 PRESSAVG: 367000 42.3368 -0.718967 18.558 -0.718961 -22.5337 -5.5344 18.558 -5.53435 -12.9841 GPRESSAVG: 367000 42.4704 -0.563826 18.9652 -0.806112 -22.6509 -5.70824 17.8301 -5.14058 -12.8985 TIMING: 367000 CPU: 1049.69, 0.00256879/step Wall: 1049.69, 0.00256879/step, 3.30589 hours remaining, 208.078125 MB of memory in use. ENERGY: 367000 609.0306 1740.4343 1741.2821 91.1635 -212415.6975 18272.0431 0.0000 0.0000 34342.9366 -155618.8073 297.8398 -189961.7439 -155528.7100 298.3684 -128.2408 -95.0968 561504.4234 2.2730 2.3070 PRESSURE: 368000 38.8526 28.9339 130.012 28.9329 96.16 -47.8989 130.012 -47.8989 106.952 GPRESSURE: 368000 35.8309 57.114 138.049 24.8312 131.508 -58.8389 79.8235 -16.8044 165.034 PRESSAVG: 368000 21.9918 3.73051 -25.1215 3.73054 -5.26799 53.7221 -25.1215 53.7221 -17.4391 GPRESSAVG: 368000 21.6992 3.71672 -25.1997 3.80747 -5.01526 53.8654 -25.2343 53.6038 -17.3685 TIMING: 368000 CPU: 1052.26, 0.00256815/step Wall: 1052.26, 0.00256815/step, 3.30435 hours remaining, 208.078125 MB of memory in use. ENERGY: 368000 597.0978 1784.7088 1764.0125 99.1638 -212641.9074 18417.0496 0.0000 0.0000 34466.6092 -155513.2656 298.9123 -189979.8748 -155422.2384 298.3492 80.6549 110.7908 561326.0680 -0.2384 -0.2282 LDB: ============= START OF LOAD BALANCING ============== 1056.28 LDB: ============== END OF LOAD BALANCING =============== 1056.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1056.29 LDB: ============= START OF LOAD BALANCING ============== 1056.54 LDB: Largest compute 5842 load 0.017364 is 14.6% of average load 0.118991 LDB: Average compute 0.001340 is 1.1% of average load 0.118991 LDB: TIME 1056.55 LOAD: AVG 0.118991 MAX 0.168731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.723 MB LDB: TIME 1056.55 LOAD: AVG 0.118991 MAX 0.168731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: TIME 1056.55 LOAD: AVG 0.118991 MAX 0.168731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.793 MB LDB: ============== END OF LOAD BALANCING =============== 1056.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1056.55 PRESSURE: 369000 -138.771 -140.911 9.34085 -140.911 169.821 -105.055 9.33945 -105.055 118.902 GPRESSURE: 369000 -86.2142 -148.389 71.9109 -164.562 178.4 -50.1046 -62.3881 -131.428 155.649 PRESSAVG: 369000 0.38211 0.883956 -15.05 0.88394 29.0058 -26.9254 -15.05 -26.9254 -27.4654 GPRESSAVG: 369000 0.696942 0.5552 -15.4086 0.875096 28.8008 -27.3223 -14.7935 -26.6764 -27.4658 TIMING: 369000 CPU: 1054.84, 0.00257885/step Wall: 1054.84, 0.00257885/step, 3.31741 hours remaining, 207.933594 MB of memory in use. ENERGY: 369000 626.8402 1766.1853 1730.1710 112.0829 -212598.5546 18474.5942 0.0000 0.0000 34620.5426 -155268.1383 300.2473 -189888.6809 -155179.5572 299.2892 49.9840 82.6115 561759.5565 0.6408 0.6773 PRESSURE: 370000 191.634 50.3179 -229.647 50.3181 -136.829 0.846428 -229.647 0.84705 -151.614 GPRESSURE: 370000 195.268 -27.9469 -134.256 69.6708 -88.5899 -118.318 -285.531 -12.0844 -109.193 PRESSAVG: 370000 11.2434 -23.9786 -25.9403 -23.9786 16.4864 -31.1515 -25.9403 -31.1516 0.982965 GPRESSAVG: 370000 11.3041 -23.6312 -25.6749 -24.3671 16.3952 -31.1469 -25.8273 -31.6365 0.954361 TIMING: 370000 CPU: 1057.41, 0.00257045/step Wall: 1057.41, 0.00257045/step, 3.30589 hours remaining, 208.132812 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: 370000 602.2610 1774.3989 1757.1327 108.4153 -212146.0843 18241.1506 0.0000 0.0000 34541.5516 -155121.1742 299.5622 -189662.7257 -155035.0705 299.3416 -32.2695 -0.8385 562976.0289 9.5709 9.5512 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 159.926 121.159 39.7031 121.159 11.4288 159.055 39.7037 159.056 242.17 GPRESSURE: 371000 223.674 35.9351 11.9042 156.177 48.2561 278.232 69.182 123.1 249.865 PRESSAVG: 371000 27.4241 -23.6359 13.8854 -23.6359 1.2847 -3.03993 13.8854 -3.03992 -28.5409 GPRESSAVG: 371000 27.405 -23.426 13.758 -23.4715 1.25827 -2.85276 14.0532 -2.78697 -28.2666 TIMING: 371000 CPU: 1060.79, 0.00338564/step Wall: 1060.79, 0.00338564/step, 4.35337 hours remaining, 208.132812 MB of memory in use. ENERGY: 371000 644.5298 1819.3585 1783.5471 98.5296 -212572.6376 18386.8683 0.0000 0.0000 34499.5988 -155340.2055 299.1984 -189839.8043 -155246.7308 299.2793 137.8418 173.9317 560138.8068 0.0560 0.1322 PRESSURE: 372000 103.253 -40.583 -26.7787 -40.5831 187.796 -121.375 -26.7787 -121.375 26.3675 GPRESSURE: 372000 139.429 -72.2577 92.2178 -50.4714 226.346 -153 -81.2406 -130.196 40.2453 PRESSAVG: 372000 -18.4787 -29.3731 9.69941 -29.3731 23.6289 -1.18052 9.69944 -1.18051 1.98022 GPRESSAVG: 372000 -18.6633 -30.0571 9.44124 -29.3935 23.6929 -0.897127 10.0533 -1.40168 2.04164 TIMING: 372000 CPU: 1063.37, 0.00257839/step Wall: 1063.37, 0.00257839/step, 3.31467 hours remaining, 208.132812 MB of memory in use. ENERGY: 372000 599.7445 1785.3156 1755.4816 106.2250 -212382.2244 18406.2118 0.0000 0.0000 34656.5335 -155072.7124 300.5594 -189729.2458 -154988.4255 299.5135 105.8053 135.3400 560477.0524 2.3768 2.3571 LDB: ============= START OF LOAD BALANCING ============== 1067.4 LDB: ============== END OF LOAD BALANCING =============== 1067.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1067.4 LDB: ============= START OF LOAD BALANCING ============== 1067.66 LDB: Largest compute 5842 load 0.018232 is 15.3% of average load 0.118880 LDB: Average compute 0.001341 is 1.1% of average load 0.118880 LDB: TIME 1067.66 LOAD: AVG 0.11888 MAX 0.169302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.473 MB LDB: TIME 1067.66 LOAD: AVG 0.11888 MAX 0.169302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: TIME 1067.67 LOAD: AVG 0.11888 MAX 0.169302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.672 MB LDB: ============== END OF LOAD BALANCING =============== 1067.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1067.67 PRESSURE: 373000 132.689 101.144 -5.84568 101.143 -184.211 -18.6002 -5.84597 -18.6014 104.605 GPRESSURE: 373000 111.611 114.952 22.435 125.386 -117.993 25.1051 35.5917 7.75627 156.555 PRESSAVG: 373000 -37.5089 9.05282 16.8042 9.05285 13.3448 -6.15761 16.8042 -6.15757 13.2861 GPRESSAVG: 373000 -37.0936 9.32576 16.7813 9.0987 13.2029 -6.28166 16.6364 -6.22396 12.9652 TIMING: 373000 CPU: 1065.95, 0.0025775/step Wall: 1065.95, 0.0025775/step, 3.31281 hours remaining, 206.320312 MB of memory in use. ENERGY: 373000 571.9035 1781.6072 1766.9879 103.5961 -212199.3380 18253.1172 0.0000 0.0000 34493.7863 -155228.3398 299.1480 -189722.1261 -155140.4577 299.3956 17.6943 50.0578 562880.9968 -3.6260 -3.6418 PRESSURE: 374000 119.253 -32.0906 4.19732 -32.0909 -107.472 15.9564 4.19704 15.9587 51.215 GPRESSURE: 374000 194.812 -59.8152 37.6187 58.391 -144.497 5.53179 -37.2055 83.1568 86.7938 PRESSAVG: 374000 -4.42692 2.62028 22.359 2.62028 -0.265323 0.0713891 22.3589 0.0713029 -0.673921 GPRESSAVG: 374000 -4.591 2.35066 22.6152 2.60037 -0.279498 -0.0393561 22.5847 -0.117385 -0.447711 TIMING: 374000 CPU: 1068.51, 0.00255692/step Wall: 1068.51, 0.00255692/step, 3.28564 hours remaining, 206.320312 MB of memory in use. ENERGY: 374000 596.1487 1760.1430 1734.1645 103.4350 -212153.9341 18312.6707 0.0000 0.0000 34255.1455 -155392.2266 297.0784 -189647.3721 -155303.6076 298.7750 20.9987 45.7030 562972.0021 -1.7887 -1.7727 PRESSURE: 375000 -23.7461 108.455 62.9307 108.455 -70.6968 -59.4392 62.9305 -59.439 183.845 GPRESSURE: 375000 -3.04333 92.8756 20.9228 67.3075 44.9231 -60.903 41.23 -41.9575 153.066 PRESSAVG: 375000 -2.70044 25.2841 7.15621 25.2841 1.68947 -23.2405 7.15619 -23.2404 0.299242 GPRESSAVG: 375000 -2.58018 25.5379 7.07389 25.4518 1.8285 -23.8027 6.62154 -22.8192 0.266452 TIMING: 375000 CPU: 1071.07, 0.00255903/step Wall: 1071.07, 0.00255903/step, 3.28765 hours remaining, 206.320312 MB of memory in use. ENERGY: 375000 626.9811 1767.2339 1743.5619 89.0839 -212233.5436 18332.0097 0.0000 0.0000 34389.9969 -155284.6761 298.2479 -189674.6730 -155199.4369 299.1253 29.8007 64.9820 561847.5659 -0.2372 -0.1617 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 196.462 -35.7786 -78.3991 -35.7787 112.67 -29.7667 -78.3994 -29.7671 -97.2643 GPRESSURE: 376000 207.786 -55.0302 -94.177 -91.262 205.047 -12.4159 -43.0116 2.10773 -101.647 PRESSAVG: 376000 41.1296 -5.09864 2.01679 -5.09863 18.371 10.7883 2.01679 10.7883 -55.0617 GPRESSAVG: 376000 41.3228 -5.42165 2.07536 -4.90259 18.354 11.5111 1.72905 10.3013 -55.0709 TIMING: 376000 CPU: 1073.77, 0.00270716/step Wall: 1073.77, 0.00270716/step, 3.4772 hours remaining, 206.320312 MB of memory in use. ENERGY: 376000 614.9044 1773.6138 1758.4959 90.3411 -212298.9041 18410.2502 0.0000 0.0000 34324.7722 -155326.5265 297.6822 -189651.2987 -155238.7690 298.9267 70.6227 103.7289 561992.0706 1.4796 1.5353 LDB: ============= START OF LOAD BALANCING ============== 1077.8 LDB: ============== END OF LOAD BALANCING =============== 1077.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1077.8 LDB: ============= START OF LOAD BALANCING ============== 1078.06 LDB: Largest compute 5842 load 0.016884 is 14.2% of average load 0.118883 LDB: Average compute 0.001344 is 1.1% of average load 0.118883 LDB: TIME 1078.06 LOAD: AVG 0.118883 MAX 0.165635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.863 MB LDB: TIME 1078.06 LOAD: AVG 0.118883 MAX 0.165635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.863 MB LDB: TIME 1078.06 LOAD: AVG 0.118883 MAX 0.165635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.863 MB LDB: ============== END OF LOAD BALANCING =============== 1078.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1078.07 PRESSURE: 377000 21.9342 190.205 -50.8417 190.205 -132.663 149.162 -50.8418 149.162 97.2553 GPRESSURE: 377000 11.6496 192.265 -64.1026 191.219 -84.1129 115.746 -79.2203 168.244 151.517 PRESSAVG: 377000 -1.20188 20.1527 -23.7443 20.1527 0.586046 -0.285764 -23.7443 -0.285732 3.22159 GPRESSAVG: 377000 -1.44659 20.2939 -23.8262 20.0678 0.340254 -0.330016 -23.3936 -0.410375 3.57905 TIMING: 377000 CPU: 1076.34, 0.00256903/step Wall: 1076.34, 0.00256903/step, 3.29906 hours remaining, 208.777344 MB of memory in use. ENERGY: 377000 575.4568 1751.5699 1750.6689 103.7762 -212150.6329 18174.5481 0.0000 0.0000 34544.1747 -155250.4382 299.5850 -189794.6129 -155157.2594 299.3552 -4.4911 26.3512 563189.3193 0.8686 0.8242 PRESSURE: 378000 -47.2661 13.7048 132.504 13.7029 -245.865 117.952 132.503 117.951 280.436 GPRESSURE: 378000 34.203 33.83 112.175 24.5654 -241.642 168.518 165.164 65.3048 286.903 PRESSAVG: 378000 0.102675 -15.7533 -3.33796 -15.7533 -1.71951 -15.81 -3.33796 -15.81 -3.42584 GPRESSAVG: 378000 0.0592536 -15.7547 -3.75243 -15.643 -1.54022 -16.3667 -2.96544 -15.483 -3.69665 TIMING: 378000 CPU: 1078.9, 0.00255463/step Wall: 1078.9, 0.00255463/step, 3.27986 hours remaining, 208.976562 MB of memory in use. ENERGY: 378000 610.0842 1759.7468 1753.8912 101.6354 -212097.1984 18333.4585 0.0000 0.0000 34502.2897 -155036.0926 299.2217 -189538.3823 -154945.8306 299.5543 -4.2316 26.4882 562652.4689 -1.6809 -1.7259 PRESSURE: 379000 42.9075 -17.3362 -2.93309 -17.3366 92.6669 180.801 -2.93364 180.801 -46.2436 GPRESSURE: 379000 40.6342 17.965 39.1826 22.3355 165.326 210.038 -56.0086 157.608 -19.5225 PRESSAVG: 379000 19.0765 -13.8101 45.5783 -13.8101 -43.0291 -10.499 45.5782 -10.499 7.86514 GPRESSAVG: 379000 19.2303 -13.8647 45.5873 -13.9634 -43.07 -10.0958 45.2223 -10.414 7.48198 TIMING: 379000 CPU: 1081.46, 0.00256115/step Wall: 1081.46, 0.00256115/step, 3.28752 hours remaining, 208.976562 MB of memory in use. ENERGY: 379000 599.6344 1752.3029 1743.9979 100.9390 -212095.1261 18181.6962 0.0000 0.0000 34632.9030 -155083.6527 300.3545 -189716.5556 -154988.0377 299.8325 29.7769 62.1458 561820.5832 -5.3625 -5.4526 PRESSURE: 380000 -107.469 53.5985 -63.5999 53.5974 65.6636 25.284 -63.6005 25.2839 -86.4621 GPRESSURE: 380000 -29.611 93.8267 -95.1763 84.9081 12.6316 -6.34978 -18.8332 59.4808 -3.27734 PRESSAVG: 380000 4.31689 6.89743 -16.4621 6.89743 0.235586 -20.6076 -16.4621 -20.6076 4.85101 GPRESSAVG: 380000 4.18356 6.90141 -16.3923 6.82044 0.249039 -20.6343 -16.4936 -21.3542 5.06481 TIMING: 380000 CPU: 1084.01, 0.00255498/step Wall: 1084.01, 0.00255498/step, 3.27889 hours remaining, 208.976562 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: 380000 591.8461 1751.8185 1746.0027 103.1297 -212062.9251 18068.7403 0.0000 0.0000 34497.7608 -155303.6271 299.1825 -189801.3879 -155212.2144 299.4586 -42.7558 -6.7522 562406.4275 3.1345 3.1658 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 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 LDB: ============= START OF LOAD BALANCING ============== 1088.05 LDB: ============== END OF LOAD BALANCING =============== 1088.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1088.06 LDB: ============= START OF LOAD BALANCING ============== 1088.31 LDB: Largest compute 5842 load 0.017401 is 14.6% of average load 0.118905 LDB: Average compute 0.001349 is 1.1% of average load 0.118905 LDB: TIME 1088.32 LOAD: AVG 0.118905 MAX 0.164262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.488 MB LDB: TIME 1088.32 LOAD: AVG 0.118905 MAX 0.164262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.691 MB LDB: TIME 1088.32 LOAD: AVG 0.118905 MAX 0.164262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.691 MB LDB: ============== END OF LOAD BALANCING =============== 1088.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1088.32 PRESSURE: 381000 120.517 57.9569 -129.995 57.9562 -596.47 80.9899 -129.993 80.9883 -32.3088 GPRESSURE: 381000 103.829 91.5186 -180.836 132.461 -509.489 52.8388 -73.6004 56.9122 -17.0027 PRESSAVG: 381000 47.6781 2.72136 18.7957 2.72135 -6.2758 10.3588 18.7956 10.3588 -37.8262 GPRESSAVG: 381000 47.7647 3.30188 19.1001 2.61968 -6.46603 10.4004 18.3813 10.2932 -37.8899 TIMING: 381000 CPU: 1086.6, 0.00258836/step Wall: 1086.6, 0.00258836/step, 3.32101 hours remaining, 206.777344 MB of memory in use. ENERGY: 381000 644.7407 1778.4942 1752.0541 97.8565 -211891.0162 18029.8399 0.0000 0.0000 34535.3053 -155052.7255 299.5081 -189588.0308 -154959.4486 299.3449 -169.4204 -140.8874 562617.2857 1.1920 1.1362 PRESSURE: 382000 -194.249 84.5282 23.73 84.5279 -71.2551 82.8544 23.7313 82.8546 -54.0231 GPRESSURE: 382000 -96.2786 78.0915 43.0364 174.048 -50.3995 19.572 4.23257 129.467 -75.6014 PRESSAVG: 382000 -19.6145 3.80131 -32.5296 3.80132 -9.7123 -12.4629 -32.5296 -12.4628 25.5555 GPRESSAVG: 382000 -19.5203 3.26607 -32.6823 3.82206 -9.65521 -12.6314 -32.2415 -12.3901 25.7109 TIMING: 382000 CPU: 1089.16, 0.00256169/step Wall: 1089.16, 0.00256169/step, 3.28608 hours remaining, 206.980469 MB of memory in use. ENERGY: 382000 600.3736 1741.7685 1755.9425 111.8442 -212044.1783 18114.9147 0.0000 0.0000 34682.3171 -155037.0177 300.7830 -189719.3348 -154947.0178 299.8194 -106.5090 -74.0932 562996.4724 -1.2571 -1.1549 PRESSURE: 383000 -288.688 5.00258 93.1623 5.00067 62.4101 -108.31 93.1626 -108.309 6.44465 GPRESSURE: 383000 -205.31 -50.7504 94.9132 32.3917 63.6804 -139.902 89.7311 -54.767 20.3782 PRESSAVG: 383000 6.25582 -8.06679 -30.6502 -8.06679 7.97219 8.11074 -30.6502 8.11071 -13.5549 GPRESSAVG: 383000 5.66005 -8.09022 -30.7612 -7.78107 8.16968 8.1709 -30.0502 8.43565 -13.3631 TIMING: 383000 CPU: 1091.72, 0.00256017/step Wall: 1091.72, 0.00256017/step, 3.28342 hours remaining, 206.980469 MB of memory in use. ENERGY: 383000 619.7683 1770.4178 1762.3112 90.5857 -212025.2605 18182.5961 0.0000 0.0000 34596.6677 -155002.9137 300.0402 -189599.5814 -154912.3452 300.4371 -73.2777 -40.4171 562980.1673 0.2244 0.1555 PRESSURE: 384000 -95.7353 -222.573 -55.6661 -222.573 -127.191 -215.688 -55.6673 -215.687 124.475 GPRESSURE: 384000 -83.2484 -210.822 7.49601 -190.017 -88.1367 -185.862 -92.1877 -206.103 158.999 PRESSAVG: 384000 -18.292 9.24915 4.13448 9.24918 1.69824 -33.4425 4.13448 -33.4424 27.2908 GPRESSAVG: 384000 -18.2896 9.5649 4.35973 8.82497 1.49835 -33.1593 3.77404 -33.5525 27.2613 TIMING: 384000 CPU: 1094.28, 0.00255845/step Wall: 1094.28, 0.00255845/step, 3.28051 hours remaining, 206.980469 MB of memory in use. ENERGY: 384000 587.7760 1810.5126 1761.5150 103.1809 -211986.4683 18174.9364 0.0000 0.0000 34748.1030 -154800.4443 301.3536 -189548.5474 -154706.7289 300.1808 -32.8171 -4.1288 560991.2644 3.5657 3.4900 LDB: ============= START OF LOAD BALANCING ============== 1098.31 LDB: ============== END OF LOAD BALANCING =============== 1098.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1098.31 LDB: ============= START OF LOAD BALANCING ============== 1098.56 LDB: Largest compute 5842 load 0.018476 is 15.5% of average load 0.118905 LDB: Average compute 0.001348 is 1.1% of average load 0.118905 LDB: TIME 1098.57 LOAD: AVG 0.118905 MAX 0.165897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.121 MB LDB: TIME 1098.57 LOAD: AVG 0.118905 MAX 0.165897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 1098.57 LOAD: AVG 0.118905 MAX 0.165897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1098.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1098.58 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES PRESSURE: 385000 145.88 3.14309 -89.4724 3.14251 59.5738 7.57821 -89.4736 7.57793 -206.972 GPRESSURE: 385000 160.856 -11.9291 -126.198 82.171 113.553 21.0334 -112.253 -39.1556 -168.166 PRESSAVG: 385000 -2.17386 0.0956039 -0.558147 0.0956255 -3.94367 -37.2523 -0.558179 -37.2523 7.59846 GPRESSAVG: 385000 -2.12937 -0.174515 -0.493959 0.617526 -3.70531 -37.2773 -0.966941 -37.4523 7.47589 TIMING: 385000 CPU: 1096.86, 0.00258218/step Wall: 1096.86, 0.00258218/step, 3.31021 hours remaining, 208.843750 MB of memory in use. ENERGY: 385000 595.0261 1770.4207 1744.7243 92.1586 -212223.3988 18409.1804 0.0000 0.0000 34725.8861 -154886.0026 301.1609 -189611.8887 -154793.1681 300.4355 -0.5062 35.4142 562108.8193 0.4936 0.5471 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386000 168.838 9.46795 59.6262 9.46837 -29.211 270.29 59.626 270.29 153.037 GPRESSURE: 386000 230.444 -8.89256 -26.1592 -11.4569 39.8906 213.129 52.3421 231.216 134.836 PRESSAVG: 386000 36.8563 -11.5795 -13.9891 -11.5795 2.36618 27.0375 -13.9891 27.0375 -14.2043 GPRESSAVG: 386000 37.1121 -11.4135 -13.9106 -11.6682 2.0093 26.8157 -13.3882 27.2093 -14.2031 TIMING: 386000 CPU: 1126.24, 0.0293777/step Wall: 1126.24, 0.0293777/step, 37.6524 hours remaining, 208.843750 MB of memory in use. ENERGY: 386000 592.1669 1810.9646 1719.9024 102.6768 -212294.1020 18327.1792 0.0000 0.0000 34429.3110 -155311.9012 298.5888 -189741.2122 -155210.3911 300.1617 97.5545 135.0569 560926.3518 8.3394 8.3061 PRESSURE: 387000 -137.109 114.713 71.3305 114.713 -93.0145 -30.7955 71.3307 -30.7951 -78.962 GPRESSURE: 387000 -85.9942 93.1226 158.512 132.068 -60.9921 -28.5975 -16.7577 -23.7802 -57.4747 PRESSAVG: 387000 -26.1463 10.6968 -12.3251 10.6968 23.6787 -22.0398 -12.3251 -22.0399 23.4691 GPRESSAVG: 387000 -26.1634 10.4126 -12.3248 10.9115 23.7804 -21.838 -12.1325 -21.8357 23.5889 TIMING: 387000 CPU: 1128.8, 0.00255738/step Wall: 1128.8, 0.00255738/step, 3.277 hours remaining, 208.843750 MB of memory in use. ENERGY: 387000 616.6070 1754.6806 1777.5934 90.3401 -212146.6101 18057.3044 0.0000 0.0000 34600.0836 -155250.0009 300.0699 -189850.0846 -155146.4279 299.5516 -103.0284 -68.1537 561257.7001 7.0005 7.0686 PRESSURE: 388000 -178.3 -151.689 165.827 -151.688 -2.55679 15.205 165.828 15.2051 -150.283 GPRESSURE: 388000 -156.06 -123.645 142.738 -237.677 4.01045 -11.2303 156.25 69.2388 -77.9294 PRESSAVG: 388000 11.7033 25.7675 -20.0309 25.7675 -19.282 -5.12283 -20.0308 -5.12286 25.5147 GPRESSAVG: 388000 11.8229 25.8907 -19.753 25.7237 -19.6282 -5.2792 -20.4405 -5.15848 25.6813 TIMING: 388000 CPU: 1131.36, 0.00255749/step Wall: 1131.36, 0.00255749/step, 3.27643 hours remaining, 208.843750 MB of memory in use. ENERGY: 388000 596.5037 1722.6304 1761.0040 100.0885 -212396.9066 18285.3004 0.0000 0.0000 34497.0840 -155434.2957 299.1766 -189931.3797 -155342.9857 299.5236 -110.3801 -76.6596 562342.5137 5.9787 5.9587 LDB: ============= START OF LOAD BALANCING ============== 1135.38 LDB: ============== END OF LOAD BALANCING =============== 1135.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1135.39 LDB: ============= START OF LOAD BALANCING ============== 1135.64 LDB: Largest compute 5842 load 0.020394 is 17.1% of average load 0.118951 LDB: Average compute 0.001356 is 1.1% of average load 0.118951 LDB: TIME 1135.65 LOAD: AVG 0.118951 MAX 0.163633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.219 MB LDB: TIME 1135.65 LOAD: AVG 0.118951 MAX 0.163633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 1135.65 LOAD: AVG 0.118951 MAX 0.163633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1135.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1135.65 PRESSURE: 389000 -209.425 60.1404 -44.6284 60.1409 -178.937 -94.8207 -44.6294 -94.8209 -113.863 GPRESSURE: 389000 -168.283 78.4477 -44.8169 124.716 -180.887 -134.765 -53.6383 -64.8645 -61.6841 PRESSAVG: 389000 41.0045 -20.4485 1.22437 -20.4485 -36.9152 2.81034 1.22438 2.81037 4.15271 GPRESSAVG: 389000 41.0027 -20.7274 1.22478 -20.3308 -36.5686 2.95957 1.52631 3.2163 3.87775 TIMING: 389000 CPU: 1133.94, 0.00257857/step Wall: 1133.94, 0.00257857/step, 3.30271 hours remaining, 207.152344 MB of memory in use. ENERGY: 389000 588.9585 1750.8460 1767.9030 109.3693 -212238.9169 17972.5302 0.0000 0.0000 34504.1051 -155545.2046 299.2375 -190049.3097 -155452.0748 299.0549 -167.4083 -136.9513 561912.1072 2.7473 2.7706 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: 390000 109.669 105.651 -48.4733 105.65 94.3556 -76.347 -48.4732 -76.3474 201.544 GPRESSURE: 390000 90.616 126.085 -164.688 140.048 149.234 -147.328 89.6795 -67.0838 268.403 PRESSAVG: 390000 10.9632 3.42338 28.0552 3.4234 -9.92342 -20.944 28.0552 -20.944 20.7974 GPRESSAVG: 390000 11.0375 3.32451 27.8433 3.27437 -9.88846 -21.2102 27.6553 -21.3695 20.9788 TIMING: 390000 CPU: 1136.52, 0.00257987/step Wall: 1136.52, 0.00257987/step, 3.30367 hours remaining, 207.281250 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: 390000 564.8119 1761.5096 1774.6470 109.9083 -212253.2671 18464.1921 0.0000 0.0000 34377.4182 -155200.7800 298.1388 -189578.1983 -155107.4785 298.6205 135.1895 169.4176 562377.1506 7.2790 7.3759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 PRESSURE: 391000 62.0012 -23.1606 77.6563 -23.1619 65.3706 51.1416 77.6566 51.1418 -82.7333 GPRESSURE: 391000 127.986 -70.4267 17.9065 -132.702 80.2417 220.575 92.2709 -2.44515 -68.9648 PRESSAVG: 391000 10.1404 -16.8623 0.61051 -16.8623 -54.5587 -6.55037 0.610504 -6.55039 39.8767 GPRESSAVG: 391000 10.1208 -16.5399 0.713108 -16.9029 -54.3607 -6.54648 0.770093 -6.57884 39.7108 TIMING: 391000 CPU: 1139.08, 0.0025602/step Wall: 1139.08, 0.0025602/step, 3.27776 hours remaining, 207.281250 MB of memory in use. ENERGY: 391000 611.8371 1769.0038 1757.0115 104.4529 -212381.3851 18308.7972 0.0000 0.0000 34660.6681 -155169.6146 300.5953 -189830.2826 -155077.3755 299.9230 14.8795 46.4211 562144.6996 -1.5139 -1.5097 PRESSURE: 392000 40.2744 -217.38 -80.887 -217.382 -196.949 -40.559 -80.8881 -40.5594 -211.916 GPRESSURE: 392000 85.4533 -281.23 -54.3619 -182.404 -158.861 -60.5516 -63.7162 -80.4536 -197.349 PRESSAVG: 392000 6.97676 -0.658482 10.8431 -0.658484 -8.80452 29.3899 10.843 29.3899 0.594202 GPRESSAVG: 392000 7.10022 -0.540626 10.5258 -0.45632 -8.66614 29.1871 11.3006 29.7613 0.370353 TIMING: 392000 CPU: 1141.64, 0.00256641/step Wall: 1141.64, 0.00256641/step, 3.28501 hours remaining, 207.281250 MB of memory in use. ENERGY: 392000 635.0568 1753.3440 1749.3693 103.4600 -212034.6548 18066.6095 0.0000 0.0000 34332.8950 -155393.9202 297.7527 -189726.8152 -155309.4985 299.5313 -122.8637 -90.2519 562005.9236 -0.4112 -0.3985 LDB: ============= START OF LOAD BALANCING ============== 1145.66 LDB: ============== END OF LOAD BALANCING =============== 1145.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1145.67 LDB: ============= START OF LOAD BALANCING ============== 1145.92 LDB: Largest compute 5842 load 0.020909 is 17.6% of average load 0.118949 LDB: Average compute 0.001350 is 1.1% of average load 0.118949 LDB: TIME 1145.93 LOAD: AVG 0.118949 MAX 0.164381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.113 MB LDB: TIME 1145.93 LOAD: AVG 0.118949 MAX 0.164381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 1145.93 LOAD: AVG 0.118949 MAX 0.164381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: ============== END OF LOAD BALANCING =============== 1145.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1145.93 PRESSURE: 393000 -50.6478 -49.2005 -91.4861 -49.2011 42.412 95.0478 -91.4855 95.0479 -9.44916 GPRESSURE: 393000 40.2593 -30.3532 -13.3555 -40.6336 63.087 33.5213 -166.928 31.3991 -22.8656 PRESSAVG: 393000 8.33593 5.23634 -2.85068 5.23635 4.96714 9.14535 -2.85067 9.14534 -10.7157 GPRESSAVG: 393000 8.65451 5.11253 -2.46877 5.39859 4.63004 9.31891 -2.74663 8.68864 -10.6042 TIMING: 393000 CPU: 1144.22, 0.00257428/step Wall: 1144.22, 0.00257428/step, 3.29436 hours remaining, 207.148438 MB of memory in use. ENERGY: 393000 618.5379 1752.9872 1799.8356 107.1537 -212639.2848 18348.8137 0.0000 0.0000 34360.1586 -155651.7981 297.9891 -190011.9567 -155566.3654 298.6186 -5.8950 26.8269 560529.9435 0.8624 0.8935 PRESSURE: 394000 31.7851 66.9535 133.381 66.9542 60.1781 -195.896 133.38 -195.895 220.226 GPRESSURE: 394000 70.7018 120.177 127.83 48.9901 64.559 -160.18 115.112 -165.781 264.853 PRESSAVG: 394000 26.1634 -5.74669 6.64053 -5.74668 -20.4739 5.08889 6.64054 5.08889 -5.99368 GPRESSAVG: 394000 26.1116 -5.63788 6.78479 -6.18654 -20.3644 5.06691 6.40042 5.39991 -6.07756 TIMING: 394000 CPU: 1146.77, 0.0025567/step Wall: 1146.77, 0.0025567/step, 3.27115 hours remaining, 207.148438 MB of memory in use. ENERGY: 394000 623.2691 1769.8902 1784.0045 108.2445 -212831.9142 18498.0631 0.0000 0.0000 34386.6916 -155661.7511 298.2192 -190048.4427 -155576.6653 298.8813 104.0630 133.3713 560761.4142 -0.1014 -0.1101 PRESSURE: 395000 -252.743 -42.0144 -100.196 -42.0126 -59.9683 -5.64021 -100.195 -5.63967 118.815 GPRESSURE: 395000 -254.311 -53.3149 -36.9301 2.92454 -1.32187 -21.8648 -135.82 24.6928 164.187 PRESSAVG: 395000 -15.5239 -9.72457 11.0657 -9.72458 20.3871 22.2461 11.0656 22.2461 13.5804 GPRESSAVG: 395000 -15.6967 -9.52002 10.606 -9.84526 20.4143 22.1603 11.1066 22.3933 13.8658 TIMING: 395000 CPU: 1149.34, 0.00256449/step Wall: 1149.34, 0.00256449/step, 3.28041 hours remaining, 207.148438 MB of memory in use. ENERGY: 395000 617.3809 1786.7311 1752.4809 101.5775 -212702.6963 18134.5956 0.0000 0.0000 34292.0995 -156017.8308 297.3989 -190309.9303 -155921.8712 297.8176 -64.6321 -30.4820 560017.9815 6.1479 6.1945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 396000 18.4049 130.439 23.3384 130.44 -82.7766 -117.035 23.3378 -117.035 -188.512 GPRESSURE: 396000 42.4492 92.9621 50.6371 111.266 -44.7843 -133.411 -38.9196 -76.7729 -136.373 PRESSAVG: 396000 -14.7737 -24.8987 -0.343545 -24.8987 5.38323 -16.451 -0.343538 -16.451 18.7582 GPRESSAVG: 396000 -14.6299 -24.868 0.123492 -24.3734 5.42729 -16.5192 -0.622109 -16.5221 18.4669 TIMING: 396000 CPU: 1152.1, 0.00276351/step Wall: 1152.1, 0.00276351/step, 3.53422 hours remaining, 207.148438 MB of memory in use. ENERGY: 396000 580.8881 1810.2505 1792.8908 108.7909 -212845.1851 18233.8614 0.0000 0.0000 34553.8801 -155764.6232 299.6692 -190318.5034 -155665.5359 297.8991 -84.2947 -46.2360 559862.4344 3.1226 3.0881 LDB: ============= START OF LOAD BALANCING ============== 1156.12 LDB: ============== END OF LOAD BALANCING =============== 1156.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1156.13 LDB: ============= START OF LOAD BALANCING ============== 1156.38 LDB: Largest compute 5842 load 0.020049 is 16.9% of average load 0.118909 LDB: Average compute 0.001352 is 1.1% of average load 0.118909 LDB: TIME 1156.39 LOAD: AVG 0.118909 MAX 0.163656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.66 MB LDB: TIME 1156.39 LOAD: AVG 0.118909 MAX 0.163656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.863 MB LDB: TIME 1156.39 LOAD: AVG 0.118909 MAX 0.163656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1156.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1156.39 PRESSURE: 397000 -218.035 21.4348 -64.3685 21.4361 -132.021 -55.6607 -64.3692 -55.6605 -177.704 GPRESSURE: 397000 -226.055 -73.621 -57.3924 62.6509 -66.2407 -133.934 -87.9125 -37.5621 -141.599 PRESSAVG: 397000 12.4904 -15.8808 -28.6903 -15.8808 4.88984 -19.0919 -28.6903 -19.0919 -16.2389 GPRESSAVG: 397000 12.2852 -15.9025 -28.7171 -16.3811 5.05683 -19.5246 -28.8809 -18.5171 -16.4472 TIMING: 397000 CPU: 1154.67, 0.0025723/step Wall: 1154.67, 0.0025723/step, 3.28897 hours remaining, 207.398438 MB of memory in use. ENERGY: 397000 612.1797 1765.9769 1733.2602 100.1208 -212025.3137 17927.8577 0.0000 0.0000 34292.6342 -155593.2842 297.4035 -189885.9184 -155497.0830 298.6824 -175.9200 -144.6314 562160.8031 0.3805 0.2983 PRESSURE: 398000 -24.7977 -98.7444 -55.1122 -98.7439 -45.6953 -32.8805 -55.1123 -32.8815 129.002 GPRESSURE: 398000 -6.86751 -102.67 -52.9778 -103.189 14.0472 -39.4179 -57.3792 -7.30297 148.442 PRESSAVG: 398000 20.0914 -8.3887 -15.3365 -8.38864 -3.69463 0.841637 -15.3366 0.841628 -5.31142 GPRESSAVG: 398000 19.8942 -7.98515 -14.7854 -8.11534 -3.57013 0.983983 -15.7701 0.820466 -5.34806 TIMING: 398000 CPU: 1157.24, 0.00256302/step Wall: 1157.24, 0.00256302/step, 3.27639 hours remaining, 207.601562 MB of memory in use. ENERGY: 398000 640.4085 1728.3369 1728.8046 107.0615 -212715.6577 18459.6296 0.0000 0.0000 34432.3476 -155619.0690 298.6152 -190051.4166 -155533.5049 298.8260 19.5031 51.8740 561079.7501 3.6951 3.6587 PRESSURE: 399000 -188.606 3.0469 -3.85742 3.04858 -180.631 -224.599 -3.85833 -224.6 -112.682 GPRESSURE: 399000 -123.703 11.894 82.6916 34.2041 -162.359 -133.767 -55.36 -121.26 -91.8774 PRESSAVG: 399000 9.81652 18.9461 -10.695 18.9461 -3.54402 3.17524 -10.695 3.17521 9.04574 GPRESSAVG: 399000 9.937 18.767 -11.1637 19.0769 -3.78822 3.23078 -10.3761 3.14154 9.36753 TIMING: 399000 CPU: 1159.79, 0.00255511/step Wall: 1159.79, 0.00255511/step, 3.26557 hours remaining, 207.601562 MB of memory in use. ENERGY: 399000 545.5856 1819.1109 1764.5081 106.1148 -212017.9503 17892.0598 0.0000 0.0000 34464.8211 -155425.7500 298.8968 -189890.5711 -155339.2441 298.5282 -160.6399 -125.9797 563291.6747 5.1061 5.1721 WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES PRESSURE: 400000 -57.0421 47.3934 -36.249 47.393 -85.6175 34.3952 -36.2493 34.3933 -59.5817 GPRESSURE: 400000 -33.5119 89.2425 51.0392 17.3342 -118.214 22.7456 -41.6571 20.4466 49.6152 PRESSAVG: 400000 13.5704 -7.77611 20.5946 -7.77607 7.24517 18.3003 20.5947 18.3003 -0.405734 GPRESSAVG: 400000 13.2843 -7.47747 20.4796 -7.79527 7.41169 18.4667 20.835 17.8582 -0.24168 TIMING: 400000 CPU: 1164.81, 0.00501893/step Wall: 1164.81, 0.00501893/step, 6.41307 hours remaining, 207.601562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 595.9438 1788.0275 1743.1172 88.5881 -212284.8554 18152.4387 0.0000 0.0000 34484.1876 -155432.5524 299.0648 -189916.7401 -155333.9449 299.0109 -67.4138 -34.0369 561960.4937 6.8033 6.8181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 LDB: ============= START OF LOAD BALANCING ============== 1169.01 LDB: ============== END OF LOAD BALANCING =============== 1169.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1169.01 LDB: ============= START OF LOAD BALANCING ============== 1169.27 LDB: Largest compute 5842 load 0.018961 is 15.9% of average load 0.118950 LDB: Average compute 0.001355 is 1.1% of average load 0.118950 LDB: TIME 1169.27 LOAD: AVG 0.11895 MAX 0.162878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.465 MB LDB: TIME 1169.27 LOAD: AVG 0.11895 MAX 0.162878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: TIME 1169.27 LOAD: AVG 0.11895 MAX 0.162878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: ============== END OF LOAD BALANCING =============== 1169.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1169.28 PRESSURE: 401000 61.9174 84.5227 61.9386 84.5234 -231.882 165.105 61.9393 165.105 -147.766 GPRESSURE: 401000 131.644 63.1827 13.6002 94.2425 -219.08 130.889 78.8078 234.257 -133.156 PRESSAVG: 401000 32.3031 2.1537 -7.66481 2.15368 -9.45361 7.58289 -7.66479 7.58282 -5.31415 GPRESSAVG: 401000 32.312 2.4571 -7.57405 2.024 -9.61051 6.97928 -7.71748 7.68427 -5.01684 TIMING: 401000 CPU: 1167.56, 0.00275083/step Wall: 1167.56, 0.00275083/step, 3.51419 hours remaining, 208.835938 MB of memory in use. ENERGY: 401000 601.9515 1787.6736 1743.7374 99.5369 -211993.7461 18079.0733 0.0000 0.0000 34491.5249 -155190.2485 299.1284 -189681.7734 -155090.1684 299.6993 -105.9102 -73.5307 562655.8988 5.8451 5.8949 PRESSURE: 402000 14.2062 -200.327 -157.296 -200.327 -277.366 -63.936 -157.296 -63.9356 -108.988 GPRESSURE: 402000 14.4057 -141.618 -157.32 -220.384 -243.191 -78.9029 -134.492 -49.9268 -52.7999 PRESSAVG: 402000 0.441295 -18.675 -18.8227 -18.675 12.0709 -32.0532 -18.8227 -32.0532 -9.01623 GPRESSAVG: 402000 0.840863 -19.1085 -18.7927 -18.1149 12.1473 -31.9093 -19.3648 -32.1335 -9.25203 TIMING: 402000 CPU: 1170.12, 0.00256287/step Wall: 1170.12, 0.00256287/step, 3.27336 hours remaining, 208.906250 MB of memory in use. ENERGY: 402000 591.1347 1806.8789 1748.8737 106.5965 -211718.5844 18047.5483 0.0000 0.0000 34615.4467 -154802.1057 300.2031 -189417.5524 -154706.1906 300.2122 -124.0492 -93.8619 563230.3929 1.1653 1.2454 PRESSURE: 403000 138.553 14.3166 -46.7191 14.3151 -222.178 -75.1506 -46.7191 -75.1501 320.744 GPRESSURE: 403000 163.428 62.0299 -25.5422 -55.9027 -194.597 -73.7934 -64.7541 50.3057 361.696 PRESSAVG: 403000 -33.456 -12.3012 -38.093 -12.3012 -6.41244 -9.39524 -38.093 -9.3953 31.6008 GPRESSAVG: 403000 -33.6284 -12.2129 -37.7667 -12.5983 -6.29177 -9.35159 -37.6761 -9.62328 31.547 TIMING: 403000 CPU: 1172.68, 0.00255807/step Wall: 1172.68, 0.00255807/step, 3.26651 hours remaining, 208.906250 MB of memory in use. ENERGY: 403000 589.5451 1788.8189 1756.0234 106.9639 -212343.4508 18342.0092 0.0000 0.0000 34840.1398 -154919.9504 302.1518 -189760.0903 -154827.4094 300.4738 79.0396 110.1756 562706.3304 -2.7559 -2.7911 PRESSURE: 404000 -147.655 -178.742 -23.9681 -178.742 96.3462 -84.8686 -23.9673 -84.8683 173.061 GPRESSURE: 404000 -92.8834 -288.74 -48.1747 -72.9017 148.176 -114.311 -44.1873 -53.3682 158.377 PRESSAVG: 404000 11.5234 -4.21874 -11.8781 -4.21875 -28.9332 -19.6332 -11.8781 -19.6332 15.6916 GPRESSAVG: 404000 11.6571 -4.48847 -11.7274 -4.04317 -29.1645 -19.4306 -11.5795 -19.6539 15.8482 TIMING: 404000 CPU: 1175.25, 0.00256724/step Wall: 1175.25, 0.00256724/step, 3.27751 hours remaining, 208.906250 MB of memory in use. ENERGY: 404000 602.6266 1788.9424 1772.1380 97.2140 -212177.9248 18258.3655 0.0000 0.0000 34511.8326 -155146.8057 299.3045 -189658.6383 -155050.2874 300.2567 40.5841 71.2232 561268.4925 -0.5727 -0.5531 LDB: ============= START OF LOAD BALANCING ============== 1179.28 LDB: ============== END OF LOAD BALANCING =============== 1179.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1179.28 LDB: ============= START OF LOAD BALANCING ============== 1179.54 LDB: Largest compute 5842 load 0.020470 is 17.2% of average load 0.118944 LDB: Average compute 0.001350 is 1.1% of average load 0.118944 LDB: TIME 1179.54 LOAD: AVG 0.118944 MAX 0.165149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 1179.54 LOAD: AVG 0.118944 MAX 0.165149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: TIME 1179.54 LOAD: AVG 0.118944 MAX 0.165149 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.688 MB LDB: ============== END OF LOAD BALANCING =============== 1179.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1179.55 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 405000 -138.167 25.7063 150.491 25.7067 -76.8235 139.235 150.49 139.234 -89.4577 GPRESSURE: 405000 -130.614 52.4981 118.4 28.2701 21.3117 146.848 139.754 103.756 -83.2454 PRESSAVG: 405000 20.4754 -21.9834 -11.5502 -21.9834 -8.08574 0.587763 -11.5502 0.58773 -11.0163 GPRESSAVG: 405000 20.1811 -21.7363 -11.2688 -22.036 -7.88415 -0.130592 -12.3671 0.614823 -11.0544 TIMING: 405000 CPU: 1177.9, 0.0026534/step Wall: 1177.9, 0.0026534/step, 3.38677 hours remaining, 208.644531 MB of memory in use. ENERGY: 405000 588.9124 1788.1605 1780.7576 103.4109 -212216.0035 18150.4606 0.0000 0.0000 34483.2018 -155321.0997 299.0562 -189804.3015 -155222.4999 299.8494 -101.4827 -64.1826 560921.0118 0.4578 0.4142 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 PRESSURE: 406000 -41.3556 -151.316 -178.855 -151.316 -52.6693 47.317 -178.855 47.3166 -228.133 GPRESSURE: 406000 -15.0919 -55.6481 -129.444 -243.102 -50.6385 86.0573 -225.71 88.729 -140.369 PRESSAVG: 406000 -43.884 -41.2245 7.04395 -41.2246 18.058 16.7299 7.04394 16.73 32.3627 GPRESSAVG: 406000 -44.1496 -41.4104 6.68321 -40.9837 17.9301 17.0284 7.57874 16.4912 32.62 TIMING: 406000 CPU: 1180.5, 0.00259573/step Wall: 1180.5, 0.00259573/step, 3.31244 hours remaining, 208.644531 MB of memory in use. ENERGY: 406000 594.1757 1843.8821 1761.4792 106.6190 -212304.4147 18196.5566 0.0000 0.0000 34267.2479 -155534.4542 297.1833 -189801.7021 -155443.3773 299.0614 -107.3861 -68.6998 561577.7685 2.1789 2.1335 PRESSURE: 407000 349.265 -102.443 241.72 -102.443 250.555 46.4118 241.72 46.4109 146.167 GPRESSURE: 407000 354.659 -67.1164 333.537 -77.6255 292.219 -107.657 155.945 119.357 206.961 PRESSAVG: 407000 26.8815 -35.7382 59.7778 -35.7382 18.4524 -12.0301 59.7778 -12.0301 -42.3598 GPRESSAVG: 407000 27.1556 -35.6022 59.8172 -35.9813 18.3838 -12.1531 60.2942 -11.5307 -42.3864 TIMING: 407000 CPU: 1183.07, 0.00256922/step Wall: 1183.07, 0.00256922/step, 3.27789 hours remaining, 208.644531 MB of memory in use. ENERGY: 407000 615.2399 1695.5969 1792.0343 100.8626 -212493.1098 18711.0905 0.0000 0.0000 34558.3418 -155019.9438 299.7079 -189578.2856 -154922.1234 298.8888 248.6624 284.6132 562740.9396 0.9914 1.0510 PRESSURE: 408000 -114.929 74.5585 57.5633 74.5581 -84.4447 -135.667 57.5632 -135.669 -77.9341 GPRESSURE: 408000 -83.6703 70.9666 77.8743 106.961 -77.2954 -105.448 68.8243 -157.721 -15.3731 PRESSAVG: 408000 20.7275 2.15473 19.8986 2.15473 -18.2767 1.00269 19.8986 1.0027 -14.2864 GPRESSAVG: 408000 20.7687 2.20298 19.9002 2.05153 -18.19 1.24996 19.3986 0.955373 -14.2588 TIMING: 408000 CPU: 1185.65, 0.00258455/step Wall: 1185.65, 0.00258455/step, 3.29673 hours remaining, 208.644531 MB of memory in use. ENERGY: 408000 575.2229 1706.1745 1764.7117 105.8152 -212009.9067 18021.3831 0.0000 0.0000 34474.7866 -155361.8126 298.9832 -189836.5992 -155263.6241 298.9903 -92.4359 -58.7796 562094.3461 -3.9452 -3.8934 LDB: ============= START OF LOAD BALANCING ============== 1189.68 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1189.68 LDB: =============== DONE WITH MIGRATION ================ 1189.68 LDB: ============= START OF LOAD BALANCING ============== 1189.94 LDB: Largest compute 5842 load 0.020913 is 17.6% of average load 0.119002 LDB: Average compute 0.001338 is 1.1% of average load 0.119002 LDB: TIME 1189.94 LOAD: AVG 0.119002 MAX 0.166123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.633 MB LDB: TIME 1189.94 LOAD: AVG 0.119002 MAX 0.166123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: TIME 1189.94 LOAD: AVG 0.119002 MAX 0.166123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.633 MB LDB: ============== END OF LOAD BALANCING =============== 1189.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1189.95 PRESSURE: 409000 -232.784 30.0579 39.1059 30.0577 6.19892 9.41433 39.1056 9.41346 1.96035 GPRESSURE: 409000 -180.451 -0.681197 58.6183 38.1108 93.7883 -37.0087 30.5012 55.3401 -38.3059 PRESSAVG: 409000 9.9384 10.5139 9.12193 10.5138 0.20647 4.60749 9.12196 4.60755 -16.4557 GPRESSAVG: 409000 9.81655 10.6471 9.49607 10.3543 -0.0611556 4.54652 9.18544 4.8711 -16.2953 TIMING: 409000 CPU: 1188.24, 0.00258716/step Wall: 1188.24, 0.00258716/step, 3.29934 hours remaining, 207.234375 MB of memory in use. ENERGY: 409000 598.9123 1737.2018 1770.4285 104.1680 -212183.9208 18154.0572 0.0000 0.0000 34402.9492 -155416.2038 298.3602 -189819.1530 -155319.6459 298.5056 -74.8750 -41.6561 562215.6823 -2.1036 -2.1800 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: 410000 -112.4 -43.5533 -17.7318 -43.5549 -356.999 51.4498 -17.7323 51.4497 -140.556 GPRESSURE: 410000 -66.9781 -24.093 4.21534 -29.4218 -314.822 131.111 -45.2494 47.7462 -132.33 PRESSAVG: 410000 -5.85702 26.1386 9.26115 26.1385 -10.6853 -5.83708 9.26115 -5.83711 12.2603 GPRESSAVG: 410000 -5.65282 25.7298 9.04606 26.5226 -10.6875 -6.10709 9.72213 -5.81305 12.1851 TIMING: 410000 CPU: 1191.2, 0.00295887/step Wall: 1191.2, 0.00295887/step, 3.77256 hours remaining, 207.359375 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: 410000 593.6009 1830.1248 1727.7325 112.0797 -212071.3635 17993.6276 0.0000 0.0000 34419.3218 -155394.8761 298.5022 -189814.1979 -155301.2150 299.3515 -203.3186 -171.3769 563681.4029 -1.4274 -1.3851 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 PRESSURE: 411000 -7.53322 85.9026 -78.1733 85.9024 170.332 -156.211 -78.1732 -156.21 128.963 GPRESSURE: 411000 52.5922 29.2665 -131.82 102.313 181.112 -178.463 -8.46986 -170.42 156.41 PRESSAVG: 411000 18.5475 25.6324 -7.10608 25.6324 -1.72892 16.6035 -7.10608 16.6035 -10.2769 GPRESSAVG: 411000 18.3665 26.032 -7.00235 25.2461 -1.70974 16.0595 -7.22663 16.8079 -10.0955 TIMING: 411000 CPU: 1194.03, 0.00283295/step Wall: 1194.03, 0.00283295/step, 3.61122 hours remaining, 207.359375 MB of memory in use. ENERGY: 411000 609.7890 1837.4565 1766.7075 99.3955 -212506.0522 18393.1159 0.0000 0.0000 34629.9673 -155169.6204 300.3290 -189799.5877 -155070.2250 299.5716 97.2539 130.0381 562462.6964 2.1805 2.1871 PRESSURE: 412000 198.748 -45.3697 -142.878 -45.3713 95.7708 93.2794 -142.879 93.2781 -25.0896 GPRESSURE: 412000 223.214 -88.7044 -107.06 -43.0255 103.586 73.4368 -88.7421 45.3521 36.6627 PRESSAVG: 412000 27.0567 -12.0185 9.93551 -12.0185 -27.8536 -0.755616 9.93549 -0.755622 8.94775 GPRESSAVG: 412000 27.4398 -12.0205 9.85963 -11.8467 -28.1988 -0.292707 9.83085 -1.17552 8.74553 TIMING: 412000 CPU: 1196.6, 0.00256911/step Wall: 1196.6, 0.00256911/step, 3.27419 hours remaining, 207.359375 MB of memory in use. ENERGY: 412000 574.4169 1723.4927 1766.1904 97.0370 -212256.0641 18431.7726 0.0000 0.0000 34610.6583 -155052.4962 300.1616 -189663.1544 -154951.8526 299.7795 89.8098 121.1540 561567.9819 2.7170 2.6622 LDB: ============= START OF LOAD BALANCING ============== 1200.63 LDB: ============== END OF LOAD BALANCING =============== 1200.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1200.63 LDB: ============= START OF LOAD BALANCING ============== 1200.89 LDB: Largest compute 5842 load 0.019145 is 16.1% of average load 0.118921 LDB: Average compute 0.001338 is 1.1% of average load 0.118921 LDB: TIME 1200.9 LOAD: AVG 0.118921 MAX 0.166017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.926 MB LDB: TIME 1200.9 LOAD: AVG 0.118921 MAX 0.166017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 1200.9 LOAD: AVG 0.118921 MAX 0.166017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: ============== END OF LOAD BALANCING =============== 1200.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1200.9 PRESSURE: 413000 45.8721 -33.4994 130.756 -33.5005 28.8954 88.0166 130.756 88.0148 57.6729 GPRESSURE: 413000 76.4072 -122.498 174.445 16.117 79.3808 76.3396 100.322 182.594 75.4213 PRESSAVG: 413000 -7.20963 -34.1856 21.7082 -34.1856 -2.57791 -1.07507 21.7083 -1.07504 26.4272 GPRESSAVG: 413000 -7.4766 -33.9259 21.5138 -34.4492 -2.29035 -0.911728 21.8861 -0.781857 26.4537 TIMING: 413000 CPU: 1199.19, 0.00259453/step Wall: 1199.19, 0.00259453/step, 3.30586 hours remaining, 209.289062 MB of memory in use. ENERGY: 413000 589.7178 1703.4810 1727.6257 105.4107 -212126.3390 18314.0505 0.0000 0.0000 34518.7065 -155167.3468 299.3641 -189686.0533 -155072.3179 299.8813 44.1468 77.0698 561664.0598 5.5466 5.5622 PRESSURE: 414000 -134.006 92.94 -13.7164 92.9399 -142.744 103.521 -13.7163 103.521 -56.6485 GPRESSURE: 414000 -73.8986 111.348 -28.845 72.3213 -164.251 54.6639 20.5576 94.9082 11.9027 PRESSAVG: 414000 61.2194 9.70554 31.7675 9.70557 -33.1601 18.7796 31.7675 18.7796 -19.1018 GPRESSAVG: 414000 61.236 9.48193 31.9833 9.37268 -33.0779 19.1026 31.6096 18.519 -19.0934 TIMING: 414000 CPU: 1201.76, 0.00256214/step Wall: 1201.76, 0.00256214/step, 3.26388 hours remaining, 209.492188 MB of memory in use. ENERGY: 414000 603.5414 1757.1451 1719.3456 91.3703 -212623.9140 18225.7504 0.0000 0.0000 34690.5597 -155536.2015 300.8545 -190226.7611 -155441.9130 299.3568 -111.1327 -75.4155 560870.3026 2.9858 3.0216 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 415000 -49.9338 94.3151 201.942 94.3157 -187.109 -42.9506 201.942 -42.9516 -36.5497 GPRESSURE: 415000 -12.1349 16.0758 171.436 132.813 -175.932 -11.9496 129.763 -96.519 0.975223 PRESSAVG: 415000 -2.49892 5.49737 15.05 5.4974 -11.2437 6.6831 15.05 6.68313 26.9029 GPRESSAVG: 415000 -2.32283 5.31164 15.1124 5.84368 -11.3093 6.28952 14.8115 6.79892 26.6728 TIMING: 415000 CPU: 1204.37, 0.00261416/step Wall: 1204.37, 0.00261416/step, 3.32942 hours remaining, 209.492188 MB of memory in use. ENERGY: 415000 580.1578 1830.5433 1747.7906 106.2800 -212131.0355 18049.1637 0.0000 0.0000 34357.5969 -155459.5033 297.9669 -189817.1002 -155370.2445 299.2849 -91.1975 -62.3640 561786.1108 4.3868 4.3469 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416000 -225.844 158.906 -41.9554 158.907 -130.22 -198.725 -41.9545 -198.725 229.802 GPRESSURE: 416000 -216.818 158.312 -71.1241 163.194 -84.9172 -159.453 -26.6824 -143.771 265.268 PRESSAVG: 416000 -9.9374 50.8652 19.2132 50.8653 -0.599352 10.5844 19.2133 10.5844 47.4097 GPRESSAVG: 416000 -10.1414 50.9526 19.4215 50.3042 -0.595514 10.9392 19.0024 9.91329 47.568 TIMING: 416000 CPU: 1206.95, 0.00258242/step Wall: 1206.95, 0.00258242/step, 3.28828 hours remaining, 209.492188 MB of memory in use. ENERGY: 416000 603.0969 1781.0832 1750.2675 108.6429 -212178.8021 18299.4532 0.0000 0.0000 34374.3073 -155261.9512 298.1118 -189636.2584 -155164.6670 299.4613 -42.0869 -12.1555 562304.8875 12.2910 12.2770 LDB: ============= START OF LOAD BALANCING ============== 1210.98 LDB: ============== END OF LOAD BALANCING =============== 1210.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1210.98 LDB: ============= START OF LOAD BALANCING ============== 1211.24 LDB: Largest compute 5842 load 0.018585 is 15.6% of average load 0.118995 LDB: Average compute 0.001335 is 1.1% of average load 0.118995 LDB: TIME 1211.24 LOAD: AVG 0.118995 MAX 0.168049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.805 MB LDB: TIME 1211.24 LOAD: AVG 0.118995 MAX 0.168049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 1211.24 LOAD: AVG 0.118995 MAX 0.168049 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1211.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1211.25 PRESSURE: 417000 -222.841 -34.8485 -96.3895 -34.8488 -23.3675 -136.773 -96.3895 -136.776 -124.083 GPRESSURE: 417000 -150.762 6.4929 -98.0548 -74.1022 -16.2912 -159.96 -127.259 -100.931 -109.635 PRESSAVG: 417000 -10.8467 -3.80477 -14.6755 -3.80477 -21.842 2.35931 -14.6755 2.35931 38.4897 GPRESSAVG: 417000 -10.7836 -3.83746 -14.9925 -3.43006 -21.7527 2.39988 -14.2944 2.58779 38.2623 TIMING: 417000 CPU: 1209.54, 0.00258709/step Wall: 1209.54, 0.00258709/step, 3.29351 hours remaining, 207.351562 MB of memory in use. ENERGY: 417000 592.8312 1795.4302 1753.8150 109.3010 -211731.5963 17953.7207 0.0000 0.0000 34259.9416 -155266.5567 297.1200 -189526.4982 -155175.5809 299.2667 -123.4303 -92.2294 561388.6321 1.9337 1.9087 PRESSURE: 418000 -63.5825 24.4717 78.7527 24.4722 138.522 -96.9099 78.754 -96.9092 -36.7356 GPRESSURE: 418000 -28.7896 -6.92032 28.1744 102.489 182.825 -199.112 62.4317 -6.15823 -24.5454 PRESSAVG: 418000 30.6801 11.3556 -15.1852 11.3556 12.5855 -27.5812 -15.1852 -27.5811 -31.1855 GPRESSAVG: 418000 30.5115 11.3482 -14.8775 11.2243 12.5197 -27.6528 -15.4128 -27.0237 -30.9706 TIMING: 418000 CPU: 1212.11, 0.00256734/step Wall: 1212.11, 0.00256734/step, 3.26765 hours remaining, 207.554688 MB of memory in use. ENERGY: 418000 605.0853 1739.2359 1749.9371 95.6907 -212217.7654 18294.1431 0.0000 0.0000 34633.6579 -155100.0154 300.3610 -189733.6733 -155007.3452 299.3295 12.7346 43.1634 561661.6264 4.0267 4.0202 PRESSURE: 419000 33.5128 163.03 80.9289 163.031 74.0286 -78.2541 80.9296 -78.2545 -105.5 GPRESSURE: 419000 35.7712 103.374 93.7007 97.324 67.3951 -37.1581 23.685 -133.918 -12.5396 PRESSAVG: 419000 25.5368 13.9182 9.48461 13.9182 8.48043 -6.93562 9.4846 -6.93563 -22.192 GPRESSAVG: 419000 25.5334 13.8416 9.52384 14.0797 8.58428 -6.93409 9.40511 -7.14176 -22.2997 TIMING: 419000 CPU: 1214.67, 0.00256514/step Wall: 1214.67, 0.00256514/step, 3.26414 hours remaining, 207.554688 MB of memory in use. ENERGY: 419000 604.2557 1847.1361 1773.3337 100.3673 -212469.7012 18333.2451 0.0000 0.0000 34754.1653 -155057.1981 301.4061 -189811.3633 -154961.4413 300.0228 0.6803 30.2089 561412.7533 3.9417 3.9393 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 420000 -71.1462 -9.82072 -161.942 -9.82044 13.1428 27.1243 -161.942 27.1231 -340.718 GPRESSURE: 420000 -85.2286 13.346 -121.787 -78.0116 71.3859 39.2384 -198.576 -14.7265 -293.564 PRESSAVG: 420000 -10.6095 -16.9561 21.1722 -16.9561 8.50504 -9.30193 21.1723 -9.30194 -13.6152 GPRESSAVG: 420000 -10.3092 -16.9653 20.754 -16.9678 8.59318 -9.2174 21.4021 -9.53331 -13.7437 TIMING: 420000 CPU: 1217.27, 0.00260169/step Wall: 1217.27, 0.00260169/step, 3.30993 hours remaining, 207.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 573.8624 1789.5030 1738.8711 110.1623 -212212.7781 18260.3505 0.0000 0.0000 34557.3773 -155182.6514 299.6995 -189740.0287 -155085.4619 299.3777 -132.9072 -102.4688 562666.6406 -5.2399 -5.1533 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 ============== 1221.31 LDB: ============== END OF LOAD BALANCING =============== 1221.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1221.31 LDB: ============= START OF LOAD BALANCING ============== 1221.57 LDB: Largest compute 5842 load 0.018331 is 15.4% of average load 0.118953 LDB: Average compute 0.001342 is 1.1% of average load 0.118953 LDB: TIME 1221.57 LOAD: AVG 0.118953 MAX 0.167544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 1221.57 LOAD: AVG 0.118953 MAX 0.167544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: TIME 1221.57 LOAD: AVG 0.118953 MAX 0.167544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: ============== END OF LOAD BALANCING =============== 1221.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1221.58 PRESSURE: 421000 126.384 20.7722 -133.214 20.7736 118.479 50.2955 -133.214 50.294 -49.3707 GPRESSURE: 421000 191.807 59.5952 -124.188 4.08802 119.456 111.308 -112.151 92.5638 -3.52105 PRESSAVG: 421000 43.8406 -5.14428 -9.29877 -5.14432 -30.2456 -14.0449 -9.29878 -14.0449 -28.5145 GPRESSAVG: 421000 43.9319 -5.58804 -9.05482 -4.89549 -30.2753 -14.2863 -9.20837 -14.1475 -28.4099 TIMING: 421000 CPU: 1219.86, 0.00258458/step Wall: 1219.86, 0.00258458/step, 3.28744 hours remaining, 207.683594 MB of memory in use. ENERGY: 421000 602.7790 1746.9763 1756.9891 97.7910 -212342.9031 18259.4122 0.0000 0.0000 34422.4813 -155456.4742 298.5296 -189878.9555 -155358.7340 299.1245 65.1640 102.5807 560504.6690 -4.9732 -4.9178 PRESSURE: 422000 205.759 202.027 82.9655 202.027 -42.6053 -117 82.965 -116.998 -227.952 GPRESSURE: 422000 240.725 165.738 30.918 157.978 31.4287 -115.967 71.5886 -100.438 -241.485 PRESSAVG: 422000 -10.9627 14.9929 -1.9443 14.9929 27.9904 4.93634 -1.9443 4.93635 -17.5787 GPRESSAVG: 422000 -10.9284 15.093 -1.99758 14.8473 27.7707 4.44605 -2.06628 4.64907 -17.5546 TIMING: 422000 CPU: 1222.43, 0.00256586/step Wall: 1222.43, 0.00256586/step, 3.26292 hours remaining, 207.886719 MB of memory in use. ENERGY: 422000 601.4943 1724.7329 1767.8979 103.6572 -212321.1882 18330.5096 0.0000 0.0000 34642.8350 -155150.0613 300.4406 -189792.8962 -155054.9016 299.4255 -21.5994 10.2230 560456.5919 -0.1837 -0.2374 PRESSURE: 423000 211.867 21.6564 -117.624 21.6581 -122.866 104.521 -117.623 104.522 -0.279968 GPRESSURE: 423000 234.985 45.3011 -41.0721 -20.5429 -116.723 54.2212 -122.563 105.905 53.3144 PRESSAVG: 423000 17.0822 13.6478 16.7665 13.6478 -18.4342 7.25061 16.7665 7.25063 1.42299 GPRESSAVG: 423000 17.0348 13.7286 17.0836 13.7997 -18.4793 7.41067 17.0033 7.99423 1.57294 TIMING: 423000 CPU: 1225, 0.00257721/step Wall: 1225, 0.00257721/step, 3.27663 hours remaining, 207.886719 MB of memory in use. ENERGY: 423000 623.7242 1734.1008 1744.5810 98.7687 -212215.3318 18284.1158 0.0000 0.0000 34836.5134 -154893.5280 302.1203 -189730.0414 -154794.6680 299.3999 29.5735 57.1920 561845.4307 0.0237 0.0428 PRESSURE: 424000 58.8385 -52.4084 -329.015 -52.4082 257.38 19.4969 -329.016 19.4965 277.394 GPRESSURE: 424000 145.193 -65.462 -199.408 -80.7033 236.656 98.5725 -376.19 14.5621 305.699 PRESSAVG: 424000 28.3147 -24.3129 -7.8224 -24.313 -57.9258 21.8186 -7.82237 21.8186 16.3435 GPRESSAVG: 424000 28.1464 -24.1146 -7.95687 -24.7734 -57.3924 22.4282 -8.08699 21.639 15.8782 TIMING: 424000 CPU: 1227.59, 0.00258312/step Wall: 1227.59, 0.00258312/step, 3.28343 hours remaining, 207.886719 MB of memory in use. ENERGY: 424000 576.4297 1738.9509 1754.3717 106.2859 -212603.8146 18662.7870 0.0000 0.0000 34523.2913 -155241.6981 299.4039 -189764.9895 -155143.9034 299.4971 197.8707 229.1828 561044.6595 -4.4225 -4.4559 LDB: ============= START OF LOAD BALANCING ============== 1231.62 LDB: ============== END OF LOAD BALANCING =============== 1231.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1231.62 LDB: ============= START OF LOAD BALANCING ============== 1231.88 LDB: Largest compute 5842 load 0.018798 is 15.8% of average load 0.119036 LDB: Average compute 0.001341 is 1.1% of average load 0.119036 LDB: TIME 1231.88 LOAD: AVG 0.119036 MAX 0.170651 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.84 MB LDB: TIME 1231.88 LOAD: AVG 0.119036 MAX 0.170651 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: TIME 1231.88 LOAD: AVG 0.119036 MAX 0.170651 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.043 MB LDB: ============== END OF LOAD BALANCING =============== 1231.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1231.89 PRESSURE: 425000 -314.985 -36.8322 -154.438 -36.8319 -283.591 -165.978 -154.439 -165.978 -12.9714 GPRESSURE: 425000 -286.809 -112.608 -140.912 36.1813 -228.958 -162.254 -251.26 -110.478 6.89405 PRESSAVG: 425000 -4.76079 25.3703 -23.8401 25.3703 -5.26134 -23.0042 -23.8402 -23.0042 16.1146 GPRESSAVG: 425000 -4.7255 25.1862 -24.0177 26.0334 -5.34516 -23.1092 -23.6798 -23.1635 16.2517 TIMING: 425000 CPU: 1230.18, 0.00259156/step Wall: 1230.18, 0.00259156/step, 3.29343 hours remaining, 208.828125 MB of memory in use. ENERGY: 425000 643.2723 1770.9772 1757.6860 106.3743 -212199.9895 18013.4387 0.0000 0.0000 34702.6385 -155205.6026 300.9593 -189908.2410 -155113.1124 299.3954 -203.8489 -169.6244 561357.6676 2.0308 2.0604 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 26.1469 98.0218 -93.3651 98.0217 -282.622 136.556 -93.3644 136.556 -89.6424 GPRESSURE: 426000 101.672 130.206 -93.5465 11.0858 -311.228 43.0334 -77.5919 165.177 -47.4446 PRESSAVG: 426000 13.4204 26.9958 28.654 26.9958 -31.7413 -18.471 28.6539 -18.471 22.414 GPRESSAVG: 426000 13.3085 27.0594 28.5525 26.937 -31.7607 -18.6721 28.8857 -18.5187 22.4658 TIMING: 426000 CPU: 1232.8, 0.00262659/step Wall: 1232.8, 0.00262659/step, 3.33722 hours remaining, 209.023438 MB of memory in use. ENERGY: 426000 583.4801 1815.7643 1741.8397 102.8574 -212341.9080 18158.9681 0.0000 0.0000 34452.9282 -155486.0702 298.7937 -189938.9984 -155400.3278 299.9658 -115.3726 -85.6669 562514.0456 1.3644 1.3379 PRESSURE: 427000 -16.3229 60.2491 -51.3981 60.249 76.4197 -9.68293 -51.3978 -9.68261 196.762 GPRESSURE: 427000 32.3218 143.974 -138.74 62.8039 84.3903 -112.733 -84.5261 122.524 222.633 PRESSAVG: 427000 3.52089 15.53 -0.851684 15.5299 -13.8033 -8.3191 -0.851689 -8.31913 11.409 GPRESSAVG: 427000 3.76969 15.6091 -0.997155 15.6817 -13.9309 -8.25476 -0.666754 -8.36399 11.2739 TIMING: 427000 CPU: 1235.37, 0.00256874/step Wall: 1235.37, 0.00256874/step, 3.26302 hours remaining, 209.023438 MB of memory in use. ENERGY: 427000 568.8043 1770.7819 1774.7527 104.4972 -212301.6198 18368.8383 0.0000 0.0000 34361.5560 -155352.3893 298.0012 -189713.9453 -155261.3238 299.1506 85.6197 113.1149 561406.6950 0.3755 0.3709 PRESSURE: 428000 -5.53003 -85.0726 100.864 -85.0727 256.975 -20.3991 100.865 -20.3984 143.802 GPRESSURE: 428000 -4.14022 -93.6051 107.734 -119.712 273.163 -46.0907 192.174 23.2317 231.006 PRESSAVG: 428000 7.7306 -12.9657 4.61088 -12.9658 4.72974 -0.548344 4.61087 -0.54833 8.9469 GPRESSAVG: 428000 7.69001 -13.0236 4.66161 -13.1664 4.67103 -0.535577 4.33504 -0.635717 9.12121 TIMING: 428000 CPU: 1237.95, 0.00258077/step Wall: 1237.95, 0.00258077/step, 3.27758 hours remaining, 209.023438 MB of memory in use. ENERGY: 428000 559.5018 1729.3624 1763.1595 99.9716 -212163.6152 18230.2773 0.0000 0.0000 34541.8139 -155239.5286 299.5645 -189781.3424 -155145.7504 299.0155 131.7491 166.6762 561265.0913 7.1357 7.1607 LDB: ============= START OF LOAD BALANCING ============== 1241.98 LDB: ============== END OF LOAD BALANCING =============== 1241.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1241.98 LDB: ============= START OF LOAD BALANCING ============== 1242.24 LDB: Largest compute 5842 load 0.017961 is 15.1% of average load 0.118882 LDB: Average compute 0.001347 is 1.1% of average load 0.118882 LDB: TIME 1242.25 LOAD: AVG 0.118882 MAX 0.169802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.75 MB LDB: TIME 1242.25 LOAD: AVG 0.118882 MAX 0.169802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.75 MB LDB: TIME 1242.25 LOAD: AVG 0.118882 MAX 0.169802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1242.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1242.25 PRESSURE: 429000 35.3971 51.0434 -52.0586 51.0433 99.3228 -32.0346 -52.0587 -32.0336 55.7547 GPRESSURE: 429000 58.1006 -69.8758 -117.059 83.2981 138.753 -26.9316 -15.4932 -67.3908 92.5644 PRESSAVG: 429000 -1.52085 -11.7129 -9.96536 -11.713 -22.4751 -9.8722 -9.96538 -9.8722 32.0908 GPRESSAVG: 429000 -1.40584 -11.6733 -10.4398 -11.6691 -22.3815 -9.77686 -9.52248 -9.81339 32.0456 TIMING: 429000 CPU: 1240.55, 0.00259222/step Wall: 1240.55, 0.00259222/step, 3.29139 hours remaining, 205.953125 MB of memory in use. ENERGY: 429000 623.5237 1729.1035 1750.9010 96.5506 -212721.9511 18575.8641 0.0000 0.0000 34360.4527 -155585.5556 297.9917 -189946.0083 -155491.4988 299.3246 63.4915 96.4727 561838.7224 2.6983 2.7528 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 430000 -41.7933 20.1607 27.1298 20.161 -23.6359 218.506 27.1303 218.508 -69.437 GPRESSURE: 430000 -43.3099 42.8546 70.2879 94.4577 -6.4946 193.865 71.9384 230.935 15.1678 PRESSAVG: 430000 10.5205 9.37822 -24.7296 9.3782 -21.4529 16.2968 -24.7296 16.2968 2.03947 GPRESSAVG: 430000 10.4537 9.39399 -24.3081 9.59872 -21.1591 16.3362 -25.2135 16.6575 1.86694 TIMING: 430000 CPU: 1243.14, 0.00259559/step Wall: 1243.14, 0.00259559/step, 3.29495 hours remaining, 205.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 593.1469 1738.7910 1760.0571 106.7496 -212429.1321 18280.2701 0.0000 0.0000 34506.3676 -155443.7499 299.2571 -189950.1174 -155345.0272 298.7999 -44.9554 -11.5456 561488.8732 -2.9643 -2.9462 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 431000 -47.7043 37.2687 -100.286 37.2677 -116.836 -85.0088 -100.287 -85.0092 -253.044 GPRESSURE: 431000 -22.509 126.947 -64.4089 -83.3251 -80.3496 -27.7838 -106.383 -64.3949 -215.12 PRESSAVG: 431000 -15.2303 10.8788 -2.52658 10.8788 22.7925 -11.6779 -2.5266 -11.6779 -12.937 GPRESSAVG: 431000 -15.3188 11.0846 -2.70727 10.1778 22.8673 -11.9974 -2.13674 -11.9181 -12.9537 TIMING: 431000 CPU: 1245.72, 0.00257616/step Wall: 1245.72, 0.00257616/step, 3.26958 hours remaining, 205.953125 MB of memory in use. ENERGY: 431000 637.2215 1816.6005 1749.5588 92.9631 -212239.8787 18234.7340 0.0000 0.0000 34444.1319 -155264.6690 298.7174 -189708.8009 -155174.0652 299.2387 -139.1948 -105.9927 563089.7795 -1.7916 -1.8018 PRESSURE: 432000 77.9614 -160.646 135.903 -160.647 68.6257 -47.5145 135.904 -47.5152 9.42715 GPRESSURE: 432000 82.2028 -122.509 125.315 -165.9 92.0619 -65.6994 68.1024 -41.2527 77.0086 PRESSAVG: 432000 9.89737 -28.2783 -15.775 -28.2783 -14.2249 -12.7081 -15.775 -12.708 -26.7382 GPRESSAVG: 432000 9.82223 -27.9226 -15.6333 -27.6723 -14.0879 -12.3718 -16.0013 -12.662 -26.6419 TIMING: 432000 CPU: 1248.3, 0.00257909/step Wall: 1248.3, 0.00257909/step, 3.27258 hours remaining, 205.953125 MB of memory in use. ENERGY: 432000 621.0518 1771.2657 1770.8138 99.1475 -212391.8858 18307.7407 0.0000 0.0000 34376.7148 -155445.1515 298.1327 -189821.8664 -155353.9640 298.9857 52.0048 83.7578 562027.8415 -10.3553 -10.3025 LDB: ============= START OF LOAD BALANCING ============== 1252.33 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1252.33 LDB: =============== DONE WITH MIGRATION ================ 1252.33 LDB: ============= START OF LOAD BALANCING ============== 1252.59 LDB: Largest compute 5788 load 0.017665 is 14.9% of average load 0.118873 LDB: Average compute 0.001346 is 1.1% of average load 0.118873 LDB: TIME 1252.59 LOAD: AVG 0.118873 MAX 0.16669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 1252.59 LOAD: AVG 0.118873 MAX 0.16669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: TIME 1252.59 LOAD: AVG 0.118873 MAX 0.16669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1252.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1252.6 PRESSURE: 433000 85.5782 -39.3796 168.84 -39.3782 -7.79592 -41.7279 168.84 -41.7289 61.5423 GPRESSURE: 433000 81.1597 -60.8482 229.673 9.28321 54.0008 18.1057 218.66 -77.663 108.949 PRESSAVG: 433000 1.4068 3.12844 11.9153 3.12847 24.5062 -7.48366 11.9153 -7.48365 -1.42417 GPRESSAVG: 433000 1.70405 2.51527 11.5238 3.29977 24.0869 -7.4255 12.2188 -7.659 -1.24251 TIMING: 433000 CPU: 1250.89, 0.00259444/step Wall: 1250.89, 0.00259444/step, 3.29133 hours remaining, 208.515625 MB of memory in use. ENERGY: 433000 608.9597 1821.1728 1734.7165 103.2490 -212279.9538 18230.8663 0.0000 0.0000 34650.9422 -155130.0472 300.5109 -189780.9895 -155039.8640 299.4195 46.4415 81.3700 561409.2052 8.1629 8.1828 PRESSURE: 434000 141.535 -115.501 -90.9269 -115.5 128.135 -93.4357 -90.9275 -93.4343 22.5532 GPRESSURE: 434000 144.1 -109.86 13.0595 -103.114 207.065 -106.347 -164.936 -126.317 35.5661 PRESSAVG: 434000 30.8558 -1.17632 -16.7001 -1.17635 -18.5816 1.97584 -16.7001 1.97586 -21.817 GPRESSAVG: 434000 30.9195 -0.856981 -16.2434 -1.21426 -18.267 2.01351 -17.351 2.26725 -21.8098 TIMING: 434000 CPU: 1253.47, 0.0025783/step Wall: 1253.47, 0.0025783/step, 3.27014 hours remaining, 208.515625 MB of memory in use. ENERGY: 434000 596.5891 1761.9756 1776.8462 97.9315 -212511.3516 18503.4572 0.0000 0.0000 34572.3069 -155202.2450 299.8290 -189774.5520 -155109.8185 299.2006 97.4077 128.9105 561558.7911 -3.1809 -3.0524 PRESSURE: 435000 183.352 -181.747 -5.81168 -181.749 -4.74129 -44.3839 -5.81199 -44.3843 -230.183 GPRESSURE: 435000 218.943 -241.256 42.4471 -80.1381 62.4264 -44.1286 -61.4884 -58.9809 -233.886 PRESSAVG: 435000 24.1983 -16.8648 -3.08823 -16.8649 -13.9316 8.01854 -3.08822 8.01856 -1.66401 GPRESSAVG: 435000 24.15 -17.0357 -3.25684 -16.6233 -13.9768 8.03887 -2.34261 8.0425 -1.51004 TIMING: 435000 CPU: 1256.04, 0.00257476/step Wall: 1256.04, 0.00257476/step, 3.26494 hours remaining, 208.515625 MB of memory in use. ENERGY: 435000 614.4039 1742.5711 1752.1567 107.6704 -212124.7734 18237.8217 0.0000 0.0000 34528.6138 -155141.5358 299.4500 -189670.1496 -155045.3284 299.7669 -17.1906 15.8277 560898.4876 2.8676 2.8877 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 -164.269 -124.226 -156.178 -124.225 -51.3203 -133.49 -156.177 -133.49 -79.6613 GPRESSURE: 436000 -115.314 -58.8308 -111.838 -177.849 -6.39534 -156.091 -209.822 -185.264 -75.8245 PRESSAVG: 436000 -1.96089 -18.3638 -30.606 -18.3638 8.68963 10.8458 -30.606 10.8458 4.79977 GPRESSAVG: 436000 -2.01811 -18.3131 -30.5962 -18.5607 8.77753 10.964 -30.8639 10.5165 4.59991 TIMING: 436000 CPU: 1258.63, 0.00258617/step Wall: 1258.63, 0.00258617/step, 3.27869 hours remaining, 208.515625 MB of memory in use. ENERGY: 436000 583.4959 1795.4411 1740.8121 89.2215 -211733.1470 17973.2753 0.0000 0.0000 34460.5211 -155090.3800 298.8595 -189550.9010 -154994.6875 299.4674 -98.4170 -65.8445 563174.3068 3.8428 3.7864 LDB: ============= START OF LOAD BALANCING ============== 1262.66 LDB: ============== END OF LOAD BALANCING =============== 1262.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1262.66 LDB: ============= START OF LOAD BALANCING ============== 1262.92 LDB: Largest compute 5842 load 0.017358 is 14.6% of average load 0.118913 LDB: Average compute 0.001343 is 1.1% of average load 0.118913 LDB: TIME 1262.93 LOAD: AVG 0.118913 MAX 0.169751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.828 MB LDB: TIME 1262.93 LOAD: AVG 0.118913 MAX 0.169751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: TIME 1262.93 LOAD: AVG 0.118913 MAX 0.169751 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1262.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1262.93 PRESSURE: 437000 -327.199 56.7506 -201.164 56.7526 -138.742 -60.0719 -201.164 -60.0713 -141.924 GPRESSURE: 437000 -328.523 -86.8028 -159.785 105.976 -93.4274 -97.14 -214.829 13.2838 -96.5977 PRESSAVG: 437000 11.6953 -8.21572 -30.8023 -8.2157 -8.20223 -17.3495 -30.8023 -17.3495 15.0853 GPRESSAVG: 437000 11.3627 -8.46516 -30.6529 -7.859 -8.01177 -18.0101 -30.9863 -16.8398 15.0266 TIMING: 437000 CPU: 1261.22, 0.00259452/step Wall: 1261.22, 0.00259452/step, 3.28855 hours remaining, 207.792969 MB of memory in use. ENERGY: 437000 605.9533 1766.3556 1746.6833 102.6503 -211660.4640 17948.7865 0.0000 0.0000 34430.9377 -155059.0973 298.6029 -189490.0350 -154972.7925 299.8202 -202.6216 -172.8494 564381.5703 6.1928 6.1258 PRESSURE: 438000 43.0736 -214.45 43.4354 -214.45 -136.425 139.315 43.4353 139.316 106.969 GPRESSURE: 438000 16.4948 -188.606 -8.08831 -220.633 -59.8255 165.111 42.3001 140.414 143.464 PRESSAVG: 438000 19.6973 13.55 7.12121 13.55 -49.7573 3.09697 7.12129 3.09694 20.562 GPRESSAVG: 438000 20.0263 14.1477 7.18432 12.7517 -50.0125 3.5918 7.29103 2.99186 20.6011 TIMING: 438000 CPU: 1263.79, 0.00256909/step Wall: 1263.79, 0.00256909/step, 3.25561 hours remaining, 207.992188 MB of memory in use. ENERGY: 438000 600.0278 1726.3591 1780.8313 107.8782 -212527.9384 18380.8192 0.0000 0.0000 34472.3717 -155459.6511 298.9623 -189932.0228 -155368.3166 299.7684 4.5394 33.3777 561369.8226 -3.1660 -3.1284 PRESSURE: 439000 112.557 15.3354 41.8128 15.3338 54.1679 -167.033 41.8138 -167.033 91.1891 GPRESSURE: 439000 154.391 30.4519 27.0002 36.822 66.5656 -72.0779 28.3717 -206.341 137.252 PRESSAVG: 439000 24.6707 -2.71915 -0.581727 -2.71916 -13.478 -3.58135 -0.581703 -3.58131 8.50575 GPRESSAVG: 439000 24.4777 -3.047 -0.536966 -2.0457 -13.4183 -3.52896 -0.867123 -3.39553 8.48894 TIMING: 439000 CPU: 1266.37, 0.00257401/step Wall: 1266.37, 0.00257401/step, 3.26112 hours remaining, 207.992188 MB of memory in use. ENERGY: 439000 600.6601 1742.2704 1742.1623 92.3869 -212757.8097 18417.5556 0.0000 0.0000 34326.1169 -155836.6574 297.6939 -190162.7743 -155739.3947 298.1421 85.9714 119.4028 560264.2828 6.5661 6.5161 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 440000 -465.249 -82.7378 166.813 -82.7379 -245.968 -128.723 166.813 -128.722 -267.326 GPRESSURE: 440000 -389.995 -91.8257 193.067 -40.4662 -224.261 -137.441 87.8233 -128.91 -268.23 PRESSAVG: 440000 17.8205 -4.59646 9.62336 -4.59649 1.00416 22.4821 9.62333 22.4822 -16.8829 GPRESSAVG: 440000 17.9416 -4.40246 9.83743 -5.37504 0.857639 22.5097 9.60225 22.0364 -16.918 TIMING: 440000 CPU: 1268.99, 0.00262685/step Wall: 1268.99, 0.00262685/step, 3.32735 hours remaining, 207.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 589.6537 1764.0227 1776.4613 99.5634 -212302.9310 17913.8906 0.0000 0.0000 34395.0189 -155764.3204 298.2914 -190159.3393 -155668.6689 297.9232 -326.1809 -294.1622 563594.9103 0.6473 0.6271 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1273.03 LDB: ============== END OF LOAD BALANCING =============== 1273.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1273.03 LDB: ============= START OF LOAD BALANCING ============== 1273.29 LDB: Largest compute 5798 load 0.016714 is 14.0% of average load 0.118969 LDB: Average compute 0.001349 is 1.1% of average load 0.118969 LDB: TIME 1273.29 LOAD: AVG 0.118969 MAX 0.167622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.344 MB LDB: TIME 1273.29 LOAD: AVG 0.118969 MAX 0.167622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.547 MB LDB: TIME 1273.29 LOAD: AVG 0.118969 MAX 0.167622 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1273.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1273.3 PRESSURE: 441000 27.8544 -56.091 144.569 -56.0919 -205.128 111.292 144.569 111.291 28.5666 GPRESSURE: 441000 65.1382 -40.0163 154.135 -77.6741 -170.997 60.1337 133.327 171.374 60.2144 PRESSAVG: 441000 18.701 -33.0098 -13.806 -33.0098 -18.3829 -30.2119 -13.806 -30.212 17.5215 GPRESSAVG: 441000 18.8851 -32.8877 -13.7439 -32.9707 -18.4084 -30.5256 -13.3759 -29.5937 17.1125 TIMING: 441000 CPU: 1271.59, 0.0025929/step Wall: 1271.59, 0.0025929/step, 3.28362 hours remaining, 207.933594 MB of memory in use. ENERGY: 441000 606.5309 1805.4325 1744.5035 92.8707 -212691.0147 18446.2510 0.0000 0.0000 34532.9834 -155462.4427 299.4879 -189995.4260 -155370.9283 299.0282 -49.5689 -15.2147 562341.0919 5.9465 5.8631 PRESSURE: 442000 59.5575 -10.6581 -64.2596 -10.658 -111.432 -93.626 -64.2587 -93.6256 79.3262 GPRESSURE: 442000 74.9691 -8.77657 -58.4484 -57.4748 -86.5758 37.6954 17.4949 -99.5837 150.578 PRESSAVG: 442000 -11.6269 30.5766 -0.212585 30.5766 22.4329 30.2484 -0.212554 30.2483 -16.0048 GPRESSAVG: 442000 -11.8438 30.4085 -0.613216 30.7953 22.3953 30.3714 0.136699 30.0959 -15.8341 TIMING: 442000 CPU: 1274.16, 0.00257034/step Wall: 1274.16, 0.00257034/step, 3.25434 hours remaining, 208.003906 MB of memory in use. ENERGY: 442000 599.7294 1841.9363 1741.4978 109.2058 -212582.5043 18286.1810 0.0000 0.0000 34786.6511 -155217.3029 301.6879 -190003.9540 -155127.9880 299.6601 9.1505 46.3239 562374.7413 -1.7329 -1.7609 PRESSURE: 443000 -159.454 97.1803 -88.6691 97.1795 -144.67 18.9984 -88.6695 19.0008 -106.076 GPRESSURE: 443000 -134.01 84.4329 -59.24 94.638 -150.127 15.7903 0.229954 47.7377 -24.0738 PRESSAVG: 443000 21.822 40.5481 19.9144 40.5481 16.7076 -6.43077 19.9144 -6.43079 -27.3462 GPRESSAVG: 443000 22.172 40.5876 20.1229 40.5152 16.4549 -6.31815 19.4754 -6.5478 -27.5245 TIMING: 443000 CPU: 1276.72, 0.0025667/step Wall: 1276.72, 0.0025667/step, 3.24901 hours remaining, 208.003906 MB of memory in use. ENERGY: 443000 606.9252 1842.0877 1750.7875 104.1686 -211901.1064 18010.5392 0.0000 0.0000 34595.5532 -154991.0450 300.0306 -189586.5982 -154897.0604 300.0993 -136.7330 -102.7368 561038.0825 3.7278 3.7008 PRESSURE: 444000 207.968 -38.112 15.3818 -38.1121 -14.1512 -13.9914 15.3815 -13.992 44.6079 GPRESSURE: 444000 222.962 -34.7962 -55.168 36.119 43.1591 80.8034 -26.8998 0.894952 68.7953 PRESSAVG: 444000 -3.3394 2.48877 13.7174 2.48875 -16.5094 9.04916 13.7174 9.04913 20.6203 GPRESSAVG: 444000 -3.29344 2.46484 13.4715 2.71704 -16.2754 9.00061 13.4083 8.95929 20.3798 TIMING: 444000 CPU: 1279.29, 0.00256833/step Wall: 1279.29, 0.00256833/step, 3.25036 hours remaining, 208.003906 MB of memory in use. ENERGY: 444000 592.1528 1816.3525 1758.2907 106.3119 -212364.2083 18258.4361 0.0000 0.0000 34694.9756 -155137.6886 300.8928 -189832.6642 -155038.5110 299.6606 79.4750 111.6388 559752.6515 0.2572 0.2703 LDB: ============= START OF LOAD BALANCING ============== 1283.32 LDB: ============== END OF LOAD BALANCING =============== 1283.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1283.32 LDB: ============= START OF LOAD BALANCING ============== 1283.58 LDB: Largest compute 5842 load 0.017604 is 14.8% of average load 0.118954 LDB: Average compute 0.001345 is 1.1% of average load 0.118954 LDB: TIME 1283.59 LOAD: AVG 0.118954 MAX 0.168332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.023 MB LDB: TIME 1283.59 LOAD: AVG 0.118954 MAX 0.168332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: TIME 1283.59 LOAD: AVG 0.118954 MAX 0.168332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.227 MB LDB: ============== END OF LOAD BALANCING =============== 1283.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1283.59 PRESSURE: 445000 -238.996 -47.7369 46.8631 -47.7379 22.5342 151.509 46.8628 151.509 159.731 GPRESSURE: 445000 -163.657 -103.419 22.7449 -23.1065 15.2244 161.321 16.9254 60.4246 191.631 PRESSAVG: 445000 -13.0372 8.58388 -2.03088 8.58389 -12.3154 14.0767 -2.03088 14.0766 38.454 GPRESSAVG: 445000 -12.899 8.44305 -2.18557 8.44668 -12.4082 14.3102 -1.97324 13.9531 38.6823 TIMING: 445000 CPU: 1281.89, 0.00259258/step Wall: 1281.89, 0.00259258/step, 3.28033 hours remaining, 209.851562 MB of memory in use. ENERGY: 445000 627.1587 1745.7273 1736.3399 98.1648 -211999.2043 18214.1847 0.0000 0.0000 34507.7920 -155069.8370 299.2695 -189577.6290 -154981.8488 300.3283 -18.9104 14.3996 561935.5842 4.3671 4.4584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 445000 WRITING COORDINATES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 446000 11.9363 90.749 -85.5919 90.7488 48.8375 20.3166 -85.5923 20.3173 -65.7859 GPRESSURE: 446000 49.8035 -74.1149 -74.1691 153.854 85.31 -36.6877 -16.6005 -57.6049 -31.0098 PRESSAVG: 446000 -16.3668 -11.0261 7.11198 -11.0261 -0.209605 -17.4543 7.11195 -17.4543 20.1116 GPRESSAVG: 446000 -16.6292 -10.9108 7.1911 -11.1227 -0.0841508 -17.3436 7.17235 -17.4421 20.3286 TIMING: 446000 CPU: 1284.49, 0.00260608/step Wall: 1284.49, 0.00260608/step, 3.29669 hours remaining, 210.046875 MB of memory in use. ENERGY: 446000 593.2816 1793.9987 1751.2724 110.7699 -211965.0460 18209.4779 0.0000 0.0000 34434.7161 -155071.5293 298.6357 -189506.2454 -154980.5287 300.3057 -1.6707 34.7012 562923.7662 1.1784 1.2051 PRESSURE: 447000 -434.321 17.9328 -341.976 17.9331 54.731 -63.0736 -341.976 -63.0716 -229.638 GPRESSURE: 447000 -393.619 18.147 -247.789 39.3708 91.9204 -46.1735 -309.002 -78.1398 -213.214 PRESSAVG: 447000 -6.48375 -11.4093 -22.3998 -11.4093 6.74681 -12.761 -22.3998 -12.761 -2.22722 GPRESSAVG: 447000 -6.49193 -11.3589 -22.6981 -11.6376 7.03211 -12.7884 -22.0707 -13.2295 -2.56823 TIMING: 447000 CPU: 1287.07, 0.00257713/step Wall: 1287.07, 0.00257713/step, 3.25936 hours remaining, 210.046875 MB of memory in use. ENERGY: 447000 601.5570 1780.6757 1737.4299 95.1439 -211716.9289 17915.5159 0.0000 0.0000 34608.5659 -154978.0406 300.1434 -189586.6065 -154869.5990 299.9641 -203.0761 -171.6375 563721.2477 -0.6547 -0.6760 PRESSURE: 448000 189.508 -16.2507 115.497 -16.2529 -70.7798 98.8556 115.498 98.8571 24.7209 GPRESSURE: 448000 193 2.08055 121.012 80.5155 -24.4748 22.2612 91.1478 157.221 67.5618 PRESSAVG: 448000 9.37727 7.27506 -37.797 7.27505 -4.60003 11.5325 -37.797 11.5325 7.08038 GPRESSAVG: 448000 9.61105 7.42854 -37.5626 7.22323 -4.92322 11.5499 -37.9105 11.2684 7.28123 TIMING: 448000 CPU: 1289.64, 0.00256671/step Wall: 1289.64, 0.00256671/step, 3.24546 hours remaining, 210.046875 MB of memory in use. ENERGY: 448000 593.5220 1829.4680 1769.6414 114.0888 -212455.7201 18386.7592 0.0000 0.0000 34535.2585 -155226.9821 299.5077 -189762.2406 -155134.3208 299.7596 47.8164 78.6956 561740.6113 3.9525 3.9897 LDB: ============= START OF LOAD BALANCING ============== 1293.66 LDB: ============== END OF LOAD BALANCING =============== 1293.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1293.66 LDB: ============= START OF LOAD BALANCING ============== 1293.92 LDB: Largest compute 5842 load 0.018740 is 15.8% of average load 0.118970 LDB: Average compute 0.001347 is 1.1% of average load 0.118970 LDB: TIME 1293.92 LOAD: AVG 0.11897 MAX 0.167781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.09 MB LDB: TIME 1293.92 LOAD: AVG 0.11897 MAX 0.167781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: TIME 1293.92 LOAD: AVG 0.11897 MAX 0.167781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1293.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1293.93 PRESSURE: 449000 -315.832 59.7829 22.9614 59.7824 40.3713 -59.8834 22.9604 -59.8844 123.727 GPRESSURE: 449000 -227.671 67.0213 36.7951 79.1032 72.2029 -19.2805 84.9651 -123.474 104.535 PRESSAVG: 449000 -21.2685 17.9187 -17.3839 17.9187 -16.4325 0.171134 -17.3839 0.171166 42.3177 GPRESSAVG: 449000 -21.6733 18.2383 -17.4003 18.185 -16.3187 0.22428 -17.2207 0.401247 42.2733 TIMING: 449000 CPU: 1292.2, 0.00256965/step Wall: 1292.2, 0.00256965/step, 3.24846 hours remaining, 207.140625 MB of memory in use. ENERGY: 449000 619.4432 1785.7081 1750.5855 93.8041 -212121.3753 18117.5760 0.0000 0.0000 34692.2966 -155061.9618 300.8696 -189754.2585 -154974.0531 300.2978 -50.5780 -16.9775 561682.6145 1.5389 1.4271 PRESSURE: 450000 117.52 27.0959 -20.255 27.0961 215 74.2247 -20.2554 74.2251 341.229 GPRESSURE: 450000 166.636 31.6479 -103.829 33.7956 271.794 17.0991 20.4529 56.1343 338.911 PRESSAVG: 450000 -8.74102 -10.4326 6.31115 -10.4326 -6.67133 -16.5326 6.31119 -16.5326 48.2936 GPRESSAVG: 450000 -8.61448 -10.5982 6.37176 -10.4355 -6.6011 -16.7205 6.35841 -16.4119 48.2174 TIMING: 450000 CPU: 1294.77, 0.00256901/step Wall: 1294.77, 0.00256901/step, 3.24695 hours remaining, 207.343750 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: 450000 591.6959 1798.7460 1754.8763 113.2422 -212778.4282 18791.1454 0.0000 0.0000 34573.8848 -155154.8377 299.8427 -189728.7225 -155064.4427 299.8142 224.5830 259.1138 562116.0974 10.9604 11.0006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 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: 451000 95.9645 -86.5362 51.3656 -86.5371 -306.714 154.182 51.3663 154.183 -68.836 GPRESSURE: 451000 123.272 -60.4916 73.8441 -34.5164 -288.594 144.922 -26.7982 79.7655 -20.0128 PRESSAVG: 451000 -22.8507 -45.4321 13.2268 -45.4322 16.7176 0.171183 13.2267 0.171209 -2.43576 GPRESSAVG: 451000 -23.028 -45.9815 12.9341 -45.2349 16.933 -0.104645 13.1245 0.313525 -2.34662 TIMING: 451000 CPU: 1297.36, 0.00258528/step Wall: 1297.36, 0.00258528/step, 3.26679 hours remaining, 207.468750 MB of memory in use. ENERGY: 451000 600.3670 1843.2618 1750.8618 98.2165 -212521.7456 18167.0677 0.0000 0.0000 34497.7935 -155564.1773 299.1828 -190061.9708 -155465.6236 299.2379 -93.1951 -61.7784 563322.5778 -2.8563 -2.8139 PRESSURE: 452000 5.12657 52.7303 -163.13 52.7293 -30.2191 48.11 -163.129 48.1094 44.7715 GPRESSURE: 452000 54.034 102.242 -170.37 43.7739 -7.14392 2.92223 -152.268 134.862 62.892 PRESSAVG: 452000 41.1964 2.48344 -29.4529 2.48346 -30.7875 9.48903 -29.4529 9.48905 4.79841 GPRESSAVG: 452000 41.3797 2.6815 -28.8388 2.37017 -31.0191 9.87507 -29.6728 9.31706 4.81554 TIMING: 452000 CPU: 1299.94, 0.00257716/step Wall: 1299.94, 0.00257716/step, 3.25581 hours remaining, 207.468750 MB of memory in use. ENERGY: 452000 633.9882 1783.9194 1754.6155 104.0029 -212584.6617 18322.5666 0.0000 0.0000 34713.1122 -155272.4569 301.0501 -189985.5692 -155177.6157 299.0521 6.5597 36.5940 561845.8255 5.0691 5.0587 LDB: ============= START OF LOAD BALANCING ============== 1303.97 LDB: ============== END OF LOAD BALANCING =============== 1303.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1303.97 LDB: ============= START OF LOAD BALANCING ============== 1304.23 LDB: Largest compute 5842 load 0.017878 is 15.0% of average load 0.118877 LDB: Average compute 0.001340 is 1.1% of average load 0.118877 LDB: TIME 1304.23 LOAD: AVG 0.118877 MAX 0.168676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.891 MB LDB: TIME 1304.23 LOAD: AVG 0.118877 MAX 0.168676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.094 MB LDB: TIME 1304.23 LOAD: AVG 0.118877 MAX 0.168676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.094 MB LDB: ============== END OF LOAD BALANCING =============== 1304.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1304.24 PRESSURE: 453000 311.949 -50.8059 62.7995 -50.8055 128.282 -222.125 62.8003 -222.125 190.947 GPRESSURE: 453000 359.203 -23.5269 65.386 -126.229 129.012 -214.11 45.9306 -243.21 233.735 PRESSAVG: 453000 -27.1181 1.41614 17.998 1.41614 14.6168 -5.60763 17.998 -5.6076 20.3535 GPRESSAVG: 453000 -27.1646 1.43226 17.6232 1.39689 14.5826 -5.55123 18.5712 -5.89561 20.2304 TIMING: 453000 CPU: 1302.52, 0.00258607/step Wall: 1302.52, 0.00258607/step, 3.26635 hours remaining, 208.375000 MB of memory in use. ENERGY: 453000 593.7041 1841.4120 1780.9785 99.4550 -212236.9999 18391.7406 0.0000 0.0000 34537.1460 -154992.5637 299.5240 -189529.7097 -154898.5240 299.9745 210.3928 240.6500 562032.3057 2.6174 2.5495 PRESSURE: 454000 -18.6159 -103.995 85.263 -103.995 -158.531 -30.5278 85.2633 -30.5252 -76.2934 GPRESSURE: 454000 15.969 -108.43 177.786 -134.087 -109.57 32.8781 50.3066 -32.775 -49.0702 PRESSAVG: 454000 -9.92425 -35.2384 -13.6285 -35.2385 4.90042 -16.6035 -13.6285 -16.6034 26.9355 GPRESSAVG: 454000 -9.91238 -35.2061 -14.0851 -35.2473 4.92709 -16.6061 -14.1112 -16.4776 27.0829 TIMING: 454000 CPU: 1305.09, 0.00257202/step Wall: 1305.09, 0.00257202/step, 3.24789 hours remaining, 208.375000 MB of memory in use. ENERGY: 454000 617.2610 1708.0412 1754.4337 100.4590 -211594.8359 18015.6643 0.0000 0.0000 34549.0491 -154849.9277 299.6273 -189398.9768 -154758.4974 300.0764 -84.4802 -47.5571 562552.5499 7.3039 7.3659 PRESSURE: 455000 59.3338 42.0057 -70.816 42.007 -293.335 53.8591 -70.8159 53.8588 54.3658 GPRESSURE: 455000 92.5262 15.2359 -74.481 101.328 -228.862 26.0466 -33.0831 79.7735 63.6051 PRESSAVG: 455000 26.0778 -29.688 12.0379 -29.6881 -3.12208 20.5074 12.0379 20.5074 -12.5606 GPRESSAVG: 455000 25.8644 -30.0031 12.3297 -29.4427 -3.122 20.2742 12.2046 20.7459 -12.4776 TIMING: 455000 CPU: 1307.67, 0.00257694/step Wall: 1307.67, 0.00257694/step, 3.25338 hours remaining, 208.375000 MB of memory in use. ENERGY: 455000 640.6650 1759.8800 1741.1104 105.6216 -211627.0570 18079.6686 0.0000 0.0000 34592.5961 -154707.5152 300.0049 -189300.1113 -154616.1092 300.6252 -59.8783 -24.2437 562395.3528 3.4650 3.4216 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 -250.86 -20.8893 82.9197 -20.8898 -203.424 14.7609 82.9202 14.7607 162.68 GPRESSURE: 456000 -213.02 78.5882 6.60221 17.7648 -171.946 17.7356 41.7069 -27.8709 208.79 PRESSAVG: 456000 -17.2088 -2.69495 27.2782 -2.69495 -9.09876 -7.24232 27.2782 -7.24232 35.9608 GPRESSAVG: 456000 -17.2484 -2.60618 27.2684 -2.76687 -8.74277 -6.92147 27.2514 -7.16437 35.8685 TIMING: 456000 CPU: 1310.38, 0.00271016/step Wall: 1310.38, 0.00271016/step, 3.42083 hours remaining, 208.375000 MB of memory in use. ENERGY: 456000 604.9428 1787.8165 1745.5167 101.8017 -211580.2288 17956.5621 0.0000 0.0000 34295.9069 -155087.6821 297.4319 -189383.5890 -154995.2467 300.4134 -97.2011 -58.7252 563279.0380 3.2177 3.2924 LDB: ============= START OF LOAD BALANCING ============== 1314.41 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1314.41 LDB: =============== DONE WITH MIGRATION ================ 1314.41 LDB: ============= START OF LOAD BALANCING ============== 1314.67 LDB: Largest compute 5842 load 0.019815 is 16.7% of average load 0.118977 LDB: Average compute 0.001338 is 1.1% of average load 0.118977 LDB: TIME 1314.67 LOAD: AVG 0.118977 MAX 0.168135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.695 MB LDB: TIME 1314.67 LOAD: AVG 0.118977 MAX 0.168135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: TIME 1314.67 LOAD: AVG 0.118977 MAX 0.168135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1314.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1314.68 PRESSURE: 457000 99.5709 -58.6833 2.23671 -58.6826 131.01 -110.254 2.23601 -110.254 32.278 GPRESSURE: 457000 97.5044 19.3423 8.1553 -126.337 172.361 -129.323 45.0183 8.58975 95.4722 PRESSAVG: 457000 -48.8798 -1.46502 -21.6188 -1.46498 20.7268 -28.0804 -21.6188 -28.0804 9.08399 GPRESSAVG: 457000 -48.8485 -1.29043 -21.1156 -1.8397 20.5551 -27.9306 -21.69 -28.5366 9.22594 TIMING: 457000 CPU: 1312.96, 0.00258009/step Wall: 1312.96, 0.00258009/step, 3.25593 hours remaining, 207.152344 MB of memory in use. ENERGY: 457000 609.8018 1781.0138 1730.2820 100.4713 -212224.9121 18402.8369 0.0000 0.0000 34419.8092 -155180.6970 298.5064 -189600.5062 -155082.4270 299.7663 87.6196 121.7793 562006.5124 -6.3563 -6.3558 PRESSURE: 458000 -13.6175 -48.1827 -43.8827 -48.1832 -345.524 -41.0863 -43.8837 -41.0874 -84.0172 GPRESSURE: 458000 2.467 -10.1116 -63.4945 -94.7989 -271.588 -121.763 -23.1935 -0.34851 -65.5829 PRESSAVG: 458000 -24.4059 14.4381 -26.7812 14.4381 16.794 -0.93919 -26.7812 -0.939176 -0.77049 GPRESSAVG: 458000 -24.5539 14.176 -27.3162 14.4742 16.9885 -1.47179 -26.5996 -0.323019 -0.886427 TIMING: 458000 CPU: 1315.54, 0.00257363/step Wall: 1315.54, 0.00257363/step, 3.24707 hours remaining, 207.152344 MB of memory in use. ENERGY: 458000 628.8848 1797.5380 1726.5334 111.0558 -211921.5906 17964.3390 0.0000 0.0000 34494.9468 -155198.2928 299.1581 -189693.2396 -155109.5783 299.6936 -147.7196 -111.5681 562442.9821 -2.7941 -2.8173 PRESSURE: 459000 248.883 12.1738 -33.1816 12.1733 39.0657 51.3802 -33.1831 51.3804 185.432 GPRESSURE: 459000 259.115 41.8552 -31.9823 -80.9056 46.988 104.553 -35.8354 47.1777 270.261 PRESSAVG: 459000 -12.1339 -8.40606 -5.02297 -8.40609 8.90469 -6.13962 -5.02296 -6.13958 17.4275 GPRESSAVG: 459000 -11.7976 -8.00719 -4.67282 -8.66606 8.84537 -6.36007 -4.92724 -6.03542 16.9676 TIMING: 459000 CPU: 1318.11, 0.00257158/step Wall: 1318.11, 0.00257158/step, 3.24376 hours remaining, 207.152344 MB of memory in use. ENERGY: 459000 622.5510 1767.7990 1738.8627 113.0355 -212965.9784 18651.8262 0.0000 0.0000 34560.6562 -155511.2478 299.7279 -190071.9040 -155421.9673 299.3379 157.7936 192.1212 561289.8962 4.7328 4.6718 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES PRESSURE: 460000 -127.516 -106.197 -49.3266 -106.197 -107.654 -68.3243 -49.3273 -68.324 -121.724 GPRESSURE: 460000 -100.203 -89.2243 -8.35765 -170.506 -53.5346 -61.354 -49.4546 -159.074 -102.017 PRESSAVG: 460000 -5.13462 -23.5766 6.43325 -23.5766 11.349 7.38904 6.43327 7.38906 -3.10698 GPRESSAVG: 460000 -5.54509 -23.7899 6.82951 -23.273 11.44 7.6351 6.22499 7.25597 -2.91812 TIMING: 460000 CPU: 1320.96, 0.00285025/step Wall: 1320.96, 0.00285025/step, 3.59449 hours remaining, 207.152344 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: 460000 566.6109 1828.3626 1744.4857 109.0393 -212201.3098 18094.2867 0.0000 0.0000 34587.3398 -155271.1847 299.9593 -189858.5246 -155187.5740 298.5953 -118.9647 -85.2515 560800.2870 1.0358 0.9923 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1325 LDB: ============== END OF LOAD BALANCING =============== 1325 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1325 LDB: ============= START OF LOAD BALANCING ============== 1325.26 LDB: Largest compute 5785 load 0.017844 is 15.0% of average load 0.118906 LDB: Average compute 0.001342 is 1.1% of average load 0.118906 LDB: TIME 1325.27 LOAD: AVG 0.118906 MAX 0.165171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.496 MB LDB: TIME 1325.27 LOAD: AVG 0.118906 MAX 0.165171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: TIME 1325.27 LOAD: AVG 0.118906 MAX 0.165171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1325.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1325.27 PRESSURE: 461000 -23.8497 -57.5135 -74.5698 -57.513 73.3373 50.5328 -74.5688 50.5336 -30.1369 GPRESSURE: 461000 42.496 -84.841 -101.444 -42.8592 54.0794 84.38 -141.702 44.7971 24.1941 PRESSAVG: 461000 -41.2725 -11.429 -17.4046 -11.4291 33.2201 -14.9706 -17.4046 -14.9706 9.52713 GPRESSAVG: 461000 -41.2146 -11.3797 -17.8951 -11.5444 32.9046 -14.9778 -16.9555 -15.0363 9.77393 TIMING: 461000 CPU: 1323.56, 0.00260748/step Wall: 1323.56, 0.00260748/step, 3.2876 hours remaining, 207.347656 MB of memory in use. ENERGY: 461000 633.9662 1815.8078 1760.1266 107.1513 -212720.8531 18428.7971 0.0000 0.0000 34266.1051 -155708.8990 297.1734 -189975.0041 -155620.9465 298.6116 6.4502 40.2565 560654.9099 0.4916 0.4880 PRESSURE: 462000 -60.304 98.0221 -15.7597 98.0223 -97.6191 181.504 -15.7598 181.504 -382.819 GPRESSURE: 462000 -80.7362 139.396 15.1395 34.9772 -61.701 154.487 -20.5845 194.339 -299.011 PRESSAVG: 462000 -13.7157 -1.42226 -5.63245 -1.42229 25.6655 -11.8054 -5.63246 -11.8054 -18.6685 GPRESSAVG: 462000 -14.0075 -1.67128 -5.27333 -1.46003 25.8157 -12.1794 -5.71938 -11.2573 -18.6087 TIMING: 462000 CPU: 1326.14, 0.00258002/step Wall: 1326.14, 0.00258002/step, 3.25226 hours remaining, 207.347656 MB of memory in use. ENERGY: 462000 614.1472 1767.2525 1750.3401 99.6299 -212038.9223 17981.5174 0.0000 0.0000 34598.4365 -155227.5987 300.0556 -189826.0352 -155129.1845 299.0381 -180.2474 -147.1494 561585.0678 -2.2395 -2.2668 PRESSURE: 463000 -305.408 -73.568 197.465 -73.567 -50.7776 -10.292 197.465 -10.2916 -152.511 GPRESSURE: 463000 -274.128 -31.5119 188.802 -92.6329 -43.5404 -4.93265 255.509 -85.8289 -100.857 PRESSAVG: 463000 -10.0836 31.0315 19.0155 31.0315 20.8458 13.4847 19.0155 13.4847 -13.3681 GPRESSAVG: 463000 -9.89477 31.485 18.7671 31.0925 20.5924 13.7258 18.9416 13.1123 -13.3093 TIMING: 463000 CPU: 1328.71, 0.0025698/step Wall: 1328.71, 0.0025698/step, 3.23867 hours remaining, 207.347656 MB of memory in use. ENERGY: 463000 618.3331 1780.5341 1725.7159 119.8468 -212147.4449 18079.2427 0.0000 0.0000 34481.0436 -155342.7288 299.0375 -189823.7724 -155252.7419 299.3820 -169.5655 -139.5084 562172.5615 -0.8686 -0.8706 PRESSURE: 464000 79.8444 15.8474 -35.1262 15.8458 -95.4739 -97.9283 -35.127 -97.9285 -67.7776 GPRESSURE: 464000 89.9888 72.7731 -59.0593 -33.9453 -62.3807 -158.944 -28.4626 -58.6241 -2.20597 PRESSAVG: 464000 -10.2988 -1.14388 6.22322 -1.14387 6.94471 -10.8525 6.22323 -10.8525 1.19195 GPRESSAVG: 464000 -10.3779 -1.5622 6.06328 -1.37005 6.78486 -11.0832 6.34329 -10.5111 1.30103 TIMING: 464000 CPU: 1331.28, 0.00256913/step Wall: 1331.28, 0.00256913/step, 3.23711 hours remaining, 207.347656 MB of memory in use. ENERGY: 464000 641.6395 1767.7247 1737.7672 94.9759 -212411.9167 18152.7582 0.0000 0.0000 34502.3720 -155514.6794 299.2225 -190017.0514 -155424.1957 298.8647 -27.8024 8.4674 560607.9368 -0.7207 -0.7640 LDB: ============= START OF LOAD BALANCING ============== 1335.31 LDB: ============== END OF LOAD BALANCING =============== 1335.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1335.31 LDB: ============= START OF LOAD BALANCING ============== 1335.57 LDB: Largest compute 5842 load 0.018584 is 15.6% of average load 0.118871 LDB: Average compute 0.001337 is 1.1% of average load 0.118871 LDB: TIME 1335.58 LOAD: AVG 0.118871 MAX 0.169386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 1335.58 LOAD: AVG 0.118871 MAX 0.169386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 1335.58 LOAD: AVG 0.118871 MAX 0.169386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1335.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1335.58 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: 465000 -290.284 -91.2009 -48.4027 -91.2014 -121.115 -112.331 -48.403 -112.33 120.996 GPRESSURE: 465000 -220.882 -139.886 8.99484 -15.8948 -107.897 -170.333 -52.1534 -77.6982 144.089 PRESSAVG: 465000 17.6123 12.0334 -3.44864 12.0334 -8.78935 -12.22 -3.44862 -12.22 -13.6075 GPRESSAVG: 465000 17.3205 12.5217 -2.93824 12.0326 -8.34139 -12.1716 -3.45091 -12.5735 -13.7261 TIMING: 465000 CPU: 1333.89, 0.00260573/step Wall: 1333.89, 0.00260573/step, 3.28249 hours remaining, 207.871094 MB of memory in use. ENERGY: 465000 605.7884 1751.8444 1719.2852 101.6155 -212230.2177 18181.1485 0.0000 0.0000 34358.9485 -155511.5872 297.9786 -189870.5357 -155421.8679 298.7684 -96.8013 -61.5634 560856.7741 -1.5949 -1.5823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 PRESSURE: 466000 116.783 -102.632 -72.5643 -102.632 -182.593 -118.532 -72.5639 -118.533 -48.9719 GPRESSURE: 466000 84.8342 -114.534 -105.238 -81.1127 -131.865 -99.943 -83.5939 -102.804 40.1832 PRESSAVG: 466000 25.1798 -8.49029 -39.5227 -8.49032 -27.1298 -9.31525 -39.5227 -9.31526 -9.21006 GPRESSAVG: 466000 25.1606 -8.34171 -39.4891 -8.69884 -27.3467 -8.84619 -39.3481 -9.29023 -9.09845 TIMING: 466000 CPU: 1336.46, 0.00256761/step Wall: 1336.46, 0.00256761/step, 3.23376 hours remaining, 207.871094 MB of memory in use. ENERGY: 466000 615.4028 1774.8631 1747.0338 104.3598 -212498.6514 18259.4876 0.0000 0.0000 34647.2594 -155350.2449 300.4790 -189997.5043 -155255.7132 299.7645 -38.2606 -2.2825 562009.2817 -3.7200 -3.7615 PRESSURE: 467000 -45.9783 29.5337 18.2083 29.5314 342.921 -28.7289 18.2085 -28.7279 48.0704 GPRESSURE: 467000 -28.2743 -12.2793 10.7255 7.22556 371.317 -42.4661 28.3033 2.64524 99.9067 PRESSAVG: 467000 17.2502 23.3871 -6.37623 23.387 -0.135951 21.6138 -6.37622 21.6139 -11.5576 GPRESSAVG: 467000 17.2726 22.9235 -5.97937 23.4276 -0.0710299 21.1945 -6.49976 22.0809 -11.3404 TIMING: 467000 CPU: 1339.03, 0.00257307/step Wall: 1339.03, 0.00257307/step, 3.23992 hours remaining, 207.871094 MB of memory in use. ENERGY: 467000 602.8626 1781.4283 1734.7582 100.8459 -212030.8343 18302.4223 0.0000 0.0000 34385.0132 -155123.5038 298.2047 -189508.5169 -155026.6873 299.5864 115.0044 147.6496 563031.1589 1.8522 1.9537 PRESSURE: 468000 33.2621 64.6801 -7.41546 64.6799 20.7887 47.6534 -7.41611 47.6544 -61.4639 GPRESSURE: 468000 106.999 58.6614 -29.604 60.3127 42.0726 36.3558 18.9683 -39.4614 -52.099 PRESSAVG: 468000 9.42418 18.2314 -32.352 18.2314 -0.879804 -13.751 -32.352 -13.7509 4.01497 GPRESSAVG: 468000 9.55928 18.151 -32.682 18.3796 -0.977768 -13.6242 -32.0705 -13.6789 4.00273 TIMING: 468000 CPU: 1341.6, 0.00256961/step Wall: 1341.6, 0.00256961/step, 3.23485 hours remaining, 207.871094 MB of memory in use. ENERGY: 468000 605.5639 1758.0942 1754.6310 106.8662 -212562.7314 18457.7386 0.0000 0.0000 34824.2304 -155055.6071 302.0138 -189879.8375 -154961.0651 299.8457 -2.4710 32.3242 564116.0185 4.1864 4.1947 LDB: ============= START OF LOAD BALANCING ============== 1345.63 LDB: ============== END OF LOAD BALANCING =============== 1345.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1345.63 LDB: ============= START OF LOAD BALANCING ============== 1345.89 LDB: Largest compute 5842 load 0.017409 is 14.6% of average load 0.118998 LDB: Average compute 0.001337 is 1.1% of average load 0.118998 LDB: TIME 1345.89 LOAD: AVG 0.118998 MAX 0.168603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.465 MB LDB: TIME 1345.89 LOAD: AVG 0.118998 MAX 0.168603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.465 MB LDB: TIME 1345.89 LOAD: AVG 0.118998 MAX 0.168603 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.465 MB LDB: ============== END OF LOAD BALANCING =============== 1345.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1345.9 PRESSURE: 469000 242.107 129.955 -117.927 129.954 -229.696 -38.8332 -117.927 -38.8327 16.4373 GPRESSURE: 469000 271.757 86.3405 -13.3612 55.963 -144.147 -20.5103 -154.018 32.4017 6.06864 PRESSAVG: 469000 29.4299 6.25603 3.61147 6.25605 -35.3145 19.5197 3.61147 19.5198 6.19295 GPRESSAVG: 469000 29.371 6.30571 3.53161 6.01355 -35.0062 19.7812 3.49398 19.2139 5.97621 TIMING: 469000 CPU: 1344.19, 0.00259358/step Wall: 1344.19, 0.00259358/step, 3.26431 hours remaining, 206.976562 MB of memory in use. ENERGY: 469000 612.8984 1761.3752 1751.0546 94.7296 -212222.7583 18291.2894 0.0000 0.0000 34852.8368 -154858.5743 302.2619 -189711.4111 -154758.5730 300.1276 9.6161 44.5596 562202.4363 0.1028 0.1137 PRESSURE: 470000 78.575 24.0589 -92.8802 24.0584 -50.3583 44.1043 -92.8806 44.1042 146.507 GPRESSURE: 470000 168.676 117.621 -112.005 -22.2202 -60.1301 68.0835 -2.19621 39.0585 163.096 PRESSAVG: 470000 25.1675 16.6179 13.9909 16.6179 -1.66464 20.3389 13.9909 20.339 -31.3352 GPRESSAVG: 470000 24.9622 16.5528 13.9444 16.5905 -1.45971 20.3106 13.746 20.6884 -31.3085 TIMING: 470000 CPU: 1346.77, 0.00258155/step Wall: 1346.77, 0.00258155/step, 3.24845 hours remaining, 206.976562 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: 470000 569.5431 1813.8956 1728.4850 101.2071 -211988.1341 18186.2102 0.0000 0.0000 34523.7065 -155065.0867 299.4075 -189588.7932 -154963.7267 300.0937 58.2411 90.5476 563616.2702 -2.6108 -2.6020 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 -93.5128 39.9741 97.6729 39.9756 -71.8434 102.562 97.6724 102.561 75.2549 GPRESSURE: 471000 -47.9249 56.7287 106.892 24.733 -41.9033 164.53 40.0353 21.5929 109.672 PRESSAVG: 471000 16.2587 13.2874 -1.17159 13.2875 13.5746 -32.0707 -1.17156 -32.0707 -36.05 GPRESSAVG: 471000 16.2744 13.5872 -1.39768 13.1723 13.1401 -32.417 -0.931291 -32.2127 -35.69 TIMING: 471000 CPU: 1349.4, 0.00262338/step Wall: 1349.4, 0.00262338/step, 3.30036 hours remaining, 206.976562 MB of memory in use. ENERGY: 471000 630.1499 1814.8240 1763.0191 103.9169 -212529.1748 18327.5289 0.0000 0.0000 34707.1706 -155182.5654 300.9986 -189889.7360 -155095.9325 299.9551 -30.0338 6.6145 563023.6305 -2.0722 -2.0918 PRESSURE: 472000 -16.8125 -53.5682 -11.1191 -53.5691 9.71713 39.9353 -11.1202 39.9361 86.8311 GPRESSURE: 472000 18.841 -99.0229 -57.3095 -152.042 43.5644 8.51283 -16.5333 -28.5995 108.4 PRESSAVG: 472000 -10.5358 13.0853 -18.3617 13.0853 -23.0199 2.4365 -18.3617 2.43652 38.5034 GPRESSAVG: 472000 -10.6338 12.9436 -18.1066 13.0546 -22.7603 2.28786 -18.924 3.00863 38.2858 TIMING: 472000 CPU: 1351.97, 0.0025726/step Wall: 1351.97, 0.0025726/step, 3.23576 hours remaining, 206.976562 MB of memory in use. ENERGY: 472000 610.3608 1829.2761 1733.0035 100.5886 -212711.6757 18523.0820 0.0000 0.0000 34531.2741 -155384.0906 299.4731 -189915.3647 -155293.5903 299.3250 26.5786 56.9352 562776.3598 1.6492 1.6306 LDB: ============= START OF LOAD BALANCING ============== 1356 LDB: ============== END OF LOAD BALANCING =============== 1356 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1356 LDB: ============= START OF LOAD BALANCING ============== 1356.26 LDB: Largest compute 5785 load 0.018141 is 15.3% of average load 0.118957 LDB: Average compute 0.001338 is 1.1% of average load 0.118957 LDB: TIME 1356.26 LOAD: AVG 0.118957 MAX 0.167786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 1356.26 LOAD: AVG 0.118957 MAX 0.167786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: TIME 1356.26 LOAD: AVG 0.118957 MAX 0.167786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.949 MB LDB: ============== END OF LOAD BALANCING =============== 1356.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1356.27 PRESSURE: 473000 -80.1124 83.6336 21.8575 83.6345 -182.102 74.8129 21.8571 74.8123 -119.745 GPRESSURE: 473000 -71.8449 187.415 -3.80614 37.9748 -127.553 70.2501 54.7285 69.3068 -89.1793 PRESSAVG: 473000 12.8901 -2.68437 7.30668 -2.68436 -25.1859 10.2915 7.30668 10.2915 39.8331 GPRESSAVG: 473000 12.7868 -2.68168 6.86403 -2.74428 -25.0294 10.5699 7.8859 9.97406 39.6544 TIMING: 473000 CPU: 1354.55, 0.00257852/step Wall: 1354.55, 0.00257852/step, 3.24249 hours remaining, 207.929688 MB of memory in use. ENERGY: 473000 609.8619 1762.1959 1755.9187 97.9212 -212149.7466 17985.0800 0.0000 0.0000 34356.0845 -155582.6844 297.9538 -189938.7689 -155488.1230 299.1474 -127.3195 -96.1925 561269.2375 9.1791 9.1373 PRESSURE: 474000 -408.638 -124.172 188.585 -124.172 -139.27 -42.8505 188.586 -42.8493 -527.894 GPRESSURE: 474000 -297.265 -113.496 175.079 -76.7203 -139.524 -97.4111 219.323 -51.719 -545.132 PRESSAVG: 474000 -7.43561 8.60512 -5.91652 8.60508 15.6262 -1.45172 -5.91649 -1.45173 15.6027 GPRESSAVG: 474000 -7.3192 8.73711 -5.84541 8.25507 15.3933 -1.32509 -6.48897 -0.858693 15.6576 TIMING: 474000 CPU: 1357.11, 0.00255832/step Wall: 1357.11, 0.00255832/step, 3.21637 hours remaining, 207.929688 MB of memory in use. ENERGY: 474000 622.7660 1768.8699 1752.7147 97.2514 -211752.8347 17588.0628 0.0000 0.0000 34317.8083 -155605.3616 297.6218 -189923.1699 -155511.0220 298.6578 -358.6008 -327.3070 563407.8063 7.9311 7.9106 PRESSURE: 475000 -79.6694 -237.089 -90.3035 -237.089 -155.023 -29.6871 -90.3044 -29.6877 58.8869 GPRESSURE: 475000 -38.6525 -308.586 -119.307 -225.724 -133.61 -70.6004 -23.3227 -14.4714 105.257 PRESSAVG: 475000 15.9844 16.7994 -15.2208 16.7994 10.5605 -4.07874 -15.2208 -4.07874 -22.4527 GPRESSAVG: 475000 15.8333 16.6283 -15.3525 17.3047 10.4681 -4.45335 -14.9886 -4.10274 -22.1082 TIMING: 475000 CPU: 1359.7, 0.00259051/step Wall: 1359.7, 0.00259051/step, 3.25613 hours remaining, 207.929688 MB of memory in use. ENERGY: 475000 628.1846 1810.1105 1744.4786 101.8041 -212370.4754 18280.9751 0.0000 0.0000 34309.5457 -155495.3768 297.5502 -189804.9225 -155395.2870 298.5533 -58.6019 -22.3352 562292.2210 1.3641 1.3977 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 15.3591 168.008 -175.658 168.007 -11.5001 18.9361 -175.658 18.9378 -115.603 GPRESSURE: 476000 10.4481 201.717 -140.65 108.94 15.045 -25.368 -183.289 58.0936 -43.8509 PRESSAVG: 476000 6.20958 -28.1978 35.0166 -28.1978 -33.3436 -1.06287 35.0166 -1.0629 45.7561 GPRESSAVG: 476000 6.42215 -28.4627 35.2787 -28.1341 -33.4169 -0.790145 34.811 -1.0723 45.6647 TIMING: 476000 CPU: 1362.3, 0.00260636/step Wall: 1362.3, 0.00260636/step, 3.27532 hours remaining, 207.929688 MB of memory in use. ENERGY: 476000 585.6299 1788.7614 1754.5046 113.5912 -212539.5776 18244.3884 0.0000 0.0000 34431.5648 -155621.1372 298.6084 -190052.7021 -155522.7894 298.7037 -37.2481 -6.1193 561613.1361 6.2074 6.2233 LDB: ============= START OF LOAD BALANCING ============== 1366.33 LDB: ============== END OF LOAD BALANCING =============== 1366.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1366.34 LDB: ============= START OF LOAD BALANCING ============== 1366.59 LDB: Largest compute 5785 load 0.018025 is 15.2% of average load 0.118971 LDB: Average compute 0.001343 is 1.1% of average load 0.118971 LDB: TIME 1366.6 LOAD: AVG 0.118971 MAX 0.167832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.727 MB LDB: TIME 1366.6 LOAD: AVG 0.118971 MAX 0.167832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: TIME 1366.6 LOAD: AVG 0.118971 MAX 0.167832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1366.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1366.6 PRESSURE: 477000 -181.594 -34.5162 81.3138 -34.5149 -140.957 -110.134 81.3138 -110.133 -135.398 GPRESSURE: 477000 -179.602 -22.813 31.2999 9.97529 -111.806 -45.6206 110.459 -139.818 -78.1449 PRESSAVG: 477000 -0.205893 13.4174 18.9919 13.4174 0.526709 -8.51698 18.9919 -8.51701 9.39261 GPRESSAVG: 477000 -0.395912 13.5777 18.7547 13.2171 0.526722 -8.88974 19.1272 -8.43186 9.49729 TIMING: 477000 CPU: 1364.89, 0.00258731/step Wall: 1364.89, 0.00258731/step, 3.25067 hours remaining, 210.761719 MB of memory in use. ENERGY: 477000 587.5030 1747.8494 1759.7184 102.6153 -212391.8328 18165.6322 0.0000 0.0000 34406.8851 -155621.6294 298.3944 -190028.5145 -155525.9344 298.8757 -152.6496 -123.1841 561377.9145 3.2378 3.2094 PRESSURE: 478000 -199.568 -97.0798 -41.4808 -97.0794 -41.8513 -33.5857 -41.481 -33.5854 -112.298 GPRESSURE: 478000 -143.021 -177.943 -105.489 -14.6346 -83.9414 -62.5371 71.1326 39.6901 -28.7646 PRESSAVG: 478000 9.69539 -35.5056 7.42488 -35.5056 2.67332 3.19414 7.42487 3.19415 -15.9712 GPRESSAVG: 478000 9.83013 -35.606 7.24323 -35.4501 2.68133 3.53411 7.50564 2.56311 -16.2746 TIMING: 478000 CPU: 1367.46, 0.00256729/step Wall: 1367.46, 0.00256729/step, 3.2248 hours remaining, 210.964844 MB of memory in use. ENERGY: 478000 556.0636 1773.1215 1729.4553 101.8780 -212350.0219 18080.4247 0.0000 0.0000 34219.7929 -155889.2860 296.7718 -190109.0789 -155789.1706 298.4977 -117.9057 -85.2425 562234.7494 -1.2008 -1.2544 PRESSURE: 479000 212.602 -98.7254 -11.1219 -98.7241 31.8693 -68.9006 -11.1215 -68.9014 50.0571 GPRESSURE: 479000 293.903 -139.446 7.36665 -79.6437 -2.54573 -60.0144 13.0198 -91.0583 106.325 PRESSAVG: 479000 26.2433 -4.53708 -34.9037 -4.53708 -2.09596 -7.76919 -34.9037 -7.76914 -16.6718 GPRESSAVG: 479000 26.1673 -4.41862 -34.9485 -4.68317 -2.15529 -7.78666 -34.9139 -7.68117 -16.6989 TIMING: 479000 CPU: 1370.02, 0.00255768/step Wall: 1370.02, 0.00255768/step, 3.21201 hours remaining, 210.964844 MB of memory in use. ENERGY: 479000 544.8411 1748.7616 1754.9576 87.7956 -212842.5936 18417.9763 0.0000 0.0000 34529.5052 -155758.7562 299.4578 -190288.2613 -155659.4504 298.2268 98.1763 132.5609 560546.8219 2.4918 2.4377 PRESSURE: 480000 16.8769 179.091 84.6954 179.09 -87.5746 42.9271 84.6952 42.9272 -34.2675 GPRESSURE: 480000 42.4656 120.349 86.8927 122.832 19.251 39.8349 81.5767 151.927 -50.733 PRESSAVG: 480000 26.1588 -6.68729 -2.74012 -6.6873 14.0007 14.7638 -2.7401 14.7638 -31.5129 GPRESSAVG: 480000 25.7455 -6.78674 -2.65231 -6.65481 14.2378 14.9395 -3.10637 14.7452 -31.4464 TIMING: 480000 CPU: 1372.59, 0.00257185/step Wall: 1372.59, 0.00257185/step, 3.2291 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: 480000 582.3795 1796.5926 1750.5458 98.9207 -212345.6426 18139.2240 0.0000 0.0000 34496.4466 -155481.5334 299.1711 -189977.9800 -155387.7902 298.2862 -34.9884 3.6612 561812.6164 2.8822 2.8456 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 ============== 1378.44 LDB: ============== END OF LOAD BALANCING =============== 1378.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1378.44 LDB: ============= START OF LOAD BALANCING ============== 1378.7 LDB: Largest compute 5842 load 0.018003 is 15.1% of average load 0.118933 LDB: Average compute 0.001342 is 1.1% of average load 0.118933 LDB: TIME 1378.7 LOAD: AVG 0.118933 MAX 0.166938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.488 MB LDB: TIME 1378.7 LOAD: AVG 0.118933 MAX 0.166938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.691 MB LDB: TIME 1378.7 LOAD: AVG 0.118933 MAX 0.166938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.691 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1378.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1378.71 PRESSURE: 481000 180.653 65.0486 151.598 65.0497 -3.38042 38.9547 151.598 38.9552 -59.0521 GPRESSURE: 481000 218.2 -17.7426 91.004 29.5865 43.2376 84.5886 194.882 29.9222 -46.3053 PRESSAVG: 481000 15.2724 -14.7113 11.1827 -14.7113 22.9489 -12.2606 11.1827 -12.2606 -28.3504 GPRESSAVG: 481000 15.4716 -14.873 11.1217 -14.9566 22.8093 -12.29 11.2621 -12.0479 -28.4516 TIMING: 481000 CPU: 1376.99, 0.00440264/step Wall: 1376.99, 0.00440264/step, 5.52654 hours remaining, 207.488281 MB of memory in use. ENERGY: 481000 587.6591 1831.7266 1765.9484 102.5256 -212590.1972 18272.4918 0.0000 0.0000 34691.1054 -155338.7402 300.8593 -190029.8455 -155243.3639 299.1875 39.4068 71.7108 560534.4070 3.2903 3.2764 PRESSURE: 482000 -339.463 -7.54152 64.7515 -7.54222 -212.513 -38.1889 64.7508 -38.1873 -197.709 GPRESSURE: 482000 -342 37.1723 -32.5347 -39.9178 -209.174 -13.8371 102.537 -53.5463 -98.4171 PRESSAVG: 482000 -13.949 -31.633 12.6176 -31.633 40.3434 -20.0458 12.6176 -20.0458 -6.03684 GPRESSAVG: 482000 -14.1329 -31.841 12.7215 -31.1572 40.3514 -20.0535 12.7768 -20.2054 -5.79826 TIMING: 482000 CPU: 1379.57, 0.00258263/step Wall: 1379.57, 0.00258263/step, 3.24119 hours remaining, 207.691406 MB of memory in use. ENERGY: 482000 615.6719 1814.0878 1766.7925 95.5938 -212249.9706 17879.0913 0.0000 0.0000 34609.2452 -155469.4881 300.1493 -190078.7333 -155380.5274 299.3622 -249.8948 -216.5304 561581.0739 6.7859 6.8068 PRESSURE: 483000 -170.046 -125.652 -65.2814 -125.652 -15.1258 98.3518 -65.2813 98.3534 -5.72159 GPRESSURE: 483000 -29.8993 -27.5778 -2.51877 -110.455 -80.63 124.571 -121.227 62.5896 19.1896 PRESSAVG: 483000 -10.7408 -17.1482 -1.98313 -17.1482 44.4391 10.4725 -1.98313 10.4726 -10.4299 GPRESSAVG: 483000 -10.3541 -16.3839 -2.29092 -17.0854 44.3616 10.5555 -1.81563 10.7733 -10.9483 TIMING: 483000 CPU: 1382.15, 0.00257553/step Wall: 1382.15, 0.00257553/step, 3.23158 hours remaining, 207.691406 MB of memory in use. ENERGY: 483000 616.8024 1798.2077 1753.4618 99.5531 -212060.9687 18109.3810 0.0000 0.0000 34547.1073 -155136.4554 299.6104 -189683.5627 -155051.5306 299.3172 -63.6310 -30.4466 560738.4595 7.7561 7.6864 PRESSURE: 484000 -240.85 -21.7275 -222.373 -21.7267 -134.909 7.71637 -222.372 7.71709 -118.852 GPRESSURE: 484000 -189.362 -45.819 -264.057 -3.7001 -89.4831 55.2204 -235.756 30.4439 -116.993 PRESSAVG: 484000 16.6035 0.881327 -35.0171 0.881331 -25.907 -8.6587 -35.0171 -8.65871 11.7095 GPRESSAVG: 484000 16.05 0.60779 -35.0475 1.04769 -25.7026 -8.58006 -35.7729 -8.76006 12.0448 TIMING: 484000 CPU: 1384.72, 0.00257271/step Wall: 1384.72, 0.00257271/step, 3.22732 hours remaining, 207.691406 MB of memory in use. ENERGY: 484000 615.0135 1795.0530 1783.1896 98.7180 -212134.3663 18074.3817 0.0000 0.0000 34564.2825 -155203.7279 299.7594 -189768.0105 -155109.0433 300.0718 -164.8704 -131.9458 562163.4581 0.8020 0.7974 LDB: ============= START OF LOAD BALANCING ============== 1388.75 LDB: ============== END OF LOAD BALANCING =============== 1388.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1388.76 LDB: ============= START OF LOAD BALANCING ============== 1389.01 LDB: Largest compute 5842 load 0.019827 is 16.7% of average load 0.118914 LDB: Average compute 0.001337 is 1.1% of average load 0.118914 LDB: TIME 1389.02 LOAD: AVG 0.118914 MAX 0.167736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.797 MB LDB: TIME 1389.02 LOAD: AVG 0.118914 MAX 0.167736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: TIME 1389.02 LOAD: AVG 0.118914 MAX 0.167736 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210 MB LDB: ============== END OF LOAD BALANCING =============== 1389.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1389.03 PRESSURE: 485000 37.2264 35.3617 105.49 35.3628 79.1715 31.3274 105.49 31.327 102.219 GPRESSURE: 485000 17.5703 58.6803 51.5991 -0.478135 78.6017 19.2639 162.323 2.15482 232.836 PRESSAVG: 485000 26.4301 -20.0089 -11.3254 -20.0088 3.40414 -22.2397 -11.3255 -22.2396 -10.678 GPRESSAVG: 485000 26.4588 -20.313 -11.6359 -19.5363 3.07525 -22.388 -10.7552 -22.2231 -10.7686 TIMING: 485000 CPU: 1387.32, 0.0025955/step Wall: 1387.32, 0.0025955/step, 3.25518 hours remaining, 206.835938 MB of memory in use. ENERGY: 485000 609.5956 1769.7816 1755.9403 115.3758 -212269.9840 18275.0058 0.0000 0.0000 34505.2247 -155239.0603 299.2472 -189744.2849 -155141.7316 299.9978 72.8723 109.6694 560790.8607 6.3854 6.2551 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 32.827 215.503 191.692 215.503 -82.7455 15.6644 191.692 15.6631 151.375 GPRESSURE: 486000 -7.99697 206.453 194.576 127.61 -81.9426 4.71509 183.281 60.8234 287.726 PRESSAVG: 486000 13.6325 -1.59164 14.0098 -1.59163 -17.6373 -9.4996 14.0097 -9.4996 17.8565 GPRESSAVG: 486000 13.8381 -1.44191 14.1055 -2.15952 -17.7125 -9.25818 14.0891 -9.64502 17.5232 TIMING: 486000 CPU: 1390.11, 0.00279104/step Wall: 1390.11, 0.00279104/step, 3.49966 hours remaining, 206.835938 MB of memory in use. ENERGY: 486000 595.4125 1811.6730 1758.9403 116.0234 -212037.6991 18232.0347 0.0000 0.0000 34463.9382 -155059.6770 298.8891 -189523.6151 -154968.8351 300.0901 33.8189 65.9288 560555.4654 4.6172 4.5496 PRESSURE: 487000 -74.2328 -79.1576 -92.4236 -79.1582 286.622 -36.2223 -92.4222 -36.222 -235.994 GPRESSURE: 487000 -58.4827 -77.1681 -192.409 -77.6569 333.455 36.4379 -16.8557 -69.7104 -198.816 PRESSAVG: 487000 10.9649 -2.66951 8.58815 -2.6695 -16.4048 -23.4931 8.58814 -23.4931 -1.47057 GPRESSAVG: 487000 10.9546 -2.3385 8.83183 -3.13781 -16.3111 -23.4209 8.59048 -23.1796 -1.54783 TIMING: 487000 CPU: 1392.68, 0.00256691/step Wall: 1392.68, 0.00256691/step, 3.21791 hours remaining, 206.835938 MB of memory in use. ENERGY: 487000 589.6170 1801.0624 1751.1225 97.6511 -212494.1226 18351.3436 0.0000 0.0000 34680.5540 -155222.7719 300.7677 -189903.3259 -155137.3071 300.6915 -7.8685 25.3854 562107.0307 -2.3035 -2.3014 PRESSURE: 488000 -17.8887 -194.856 -26.0605 -194.856 45.1748 -91.4974 -26.0603 -91.4975 -157.922 GPRESSURE: 488000 13.5763 -222.928 -122.482 -86.2926 87.7277 -65.4034 -11.5652 -42.8989 -132.344 PRESSAVG: 488000 18.828 -10.9334 37.1383 -10.9335 -12.5684 -9.09562 37.1383 -9.09565 -32.4992 GPRESSAVG: 488000 18.7244 -10.6095 37.3397 -10.4126 -12.5017 -9.02622 36.915 -9.63717 -32.4975 TIMING: 488000 CPU: 1395.26, 0.00258944/step Wall: 1395.26, 0.00258944/step, 3.24543 hours remaining, 206.835938 MB of memory in use. ENERGY: 488000 600.6190 1786.8840 1706.3151 101.3730 -212274.3892 18153.3624 0.0000 0.0000 34609.0995 -155316.7363 300.1481 -189925.8357 -155231.1894 299.7946 -43.5452 -10.3466 562517.7837 -8.7465 -8.7583 LDB: ============= START OF LOAD BALANCING ============== 1399.29 LDB: ============== END OF LOAD BALANCING =============== 1399.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1399.3 LDB: ============= START OF LOAD BALANCING ============== 1399.55 LDB: Largest compute 5842 load 0.018925 is 15.9% of average load 0.118985 LDB: Average compute 0.001337 is 1.1% of average load 0.118985 LDB: TIME 1399.56 LOAD: AVG 0.118985 MAX 0.169459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 1399.56 LOAD: AVG 0.118985 MAX 0.169459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: TIME 1399.56 LOAD: AVG 0.118985 MAX 0.169459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1399.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1399.56 PRESSURE: 489000 -177.905 -170.527 -107.412 -170.527 -40.8228 58.3536 -107.413 58.353 104.943 GPRESSURE: 489000 -86.4188 -134.376 -116.091 -70.7976 -50.1779 22.7718 -151.031 130.445 119.292 PRESSAVG: 489000 14.445 -2.37306 -32.6177 -2.37309 14.803 -0.182354 -32.6178 -0.182326 -27.07 GPRESSAVG: 489000 14.3219 -1.91728 -32.2677 -2.74857 14.7613 -0.779328 -32.6586 0.395012 -26.9838 TIMING: 489000 CPU: 1397.85, 0.00258324/step Wall: 1397.85, 0.00258324/step, 3.23694 hours remaining, 208.433594 MB of memory in use. ENERGY: 489000 614.5659 1789.3604 1743.2855 102.1018 -212357.8674 18197.7869 0.0000 0.0000 34915.8931 -154994.8738 302.8087 -189910.7669 -154900.6031 299.4344 -37.9283 -5.7682 561999.5339 0.7260 0.6998 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: 490000 348.342 -37.6867 173.414 -37.6863 176.296 3.72312 173.414 3.72431 267.519 GPRESSURE: 490000 367.322 36.1394 215.399 -162.36 185.033 -4.32002 211.473 31.4765 317.385 PRESSAVG: 490000 22.4168 4.36488 25.8106 4.36488 -35.4889 14.695 25.8106 14.695 10.8427 GPRESSAVG: 490000 22.4562 3.62609 25.7245 4.63127 -35.5457 14.5708 26.2383 14.2265 10.6307 TIMING: 490000 CPU: 1400.65, 0.00280224/step Wall: 1400.65, 0.00280224/step, 3.51058 hours remaining, 208.503906 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: 490000 587.3759 1811.5830 1730.1616 111.4572 -212845.0526 18622.7495 0.0000 0.0000 34396.1909 -155585.5345 298.3016 -189981.7255 -155493.0173 300.1321 264.0524 289.9132 559296.8867 -0.7432 -0.8196 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 PRESSURE: 491000 -119.752 -9.53599 -125.463 -9.5348 48.9313 29.8567 -125.465 29.855 -78.0279 GPRESSURE: 491000 -97.7326 -86.3364 -166.542 15.1485 92.3543 3.3818 -119.126 -18.1285 -38.1304 PRESSAVG: 491000 6.18608 -12.7646 14.9248 -12.7646 -22.0232 12.3662 14.9249 12.3663 9.30912 GPRESSAVG: 491000 6.01632 -12.7006 14.9468 -12.8348 -21.8733 12.5289 14.7195 12.6882 9.42682 TIMING: 491000 CPU: 1403.38, 0.00273309/step Wall: 1403.38, 0.00273309/step, 3.4232 hours remaining, 208.503906 MB of memory in use. ENERGY: 491000 638.4435 1771.1496 1730.3116 99.4182 -212547.7878 18354.5568 0.0000 0.0000 34393.3623 -155560.5458 298.2771 -189953.9081 -155470.3480 298.5905 -49.6161 -14.5029 562115.8608 -2.1760 -2.1434 PRESSURE: 492000 1.89419 -173.836 -41.348 -173.835 -129.534 -6.29813 -41.3467 -6.2987 -180.85 GPRESSURE: 492000 25.9532 -12.9272 -86.0637 -270.366 -105.737 76.4839 -28.4878 3.85918 -131.194 PRESSAVG: 492000 0.92173 -11.6723 37.7726 -11.6723 16.5431 32.9765 37.7726 32.9765 -39.0595 GPRESSAVG: 492000 0.811916 -11.3755 37.5557 -11.5349 16.6581 33.2717 37.8076 32.6677 -38.966 TIMING: 492000 CPU: 1405.95, 0.00257092/step Wall: 1405.95, 0.00257092/step, 3.21937 hours remaining, 208.503906 MB of memory in use. ENERGY: 492000 578.0013 1822.1242 1709.7827 101.5063 -212250.4327 17947.6628 0.0000 0.0000 34480.4789 -155610.8765 299.0326 -190091.3554 -155522.4619 298.2259 -102.8298 -70.3260 561084.4834 -7.1982 -7.1653 LDB: ============= START OF LOAD BALANCING ============== 1409.98 LDB: ============== END OF LOAD BALANCING =============== 1409.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1409.98 LDB: ============= START OF LOAD BALANCING ============== 1410.24 LDB: Largest compute 5842 load 0.019882 is 16.7% of average load 0.119013 LDB: Average compute 0.001339 is 1.1% of average load 0.119013 LDB: TIME 1410.25 LOAD: AVG 0.119013 MAX 0.16661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.926 MB LDB: TIME 1410.25 LOAD: AVG 0.119013 MAX 0.16661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.926 MB LDB: TIME 1410.25 LOAD: AVG 0.119013 MAX 0.16661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.926 MB LDB: ============== END OF LOAD BALANCING =============== 1410.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1410.25 PRESSURE: 493000 -75.2009 42.7398 28.8125 42.7402 -68.778 -2.05097 28.8117 -2.05002 -95.7383 GPRESSURE: 493000 -9.80656 38.0758 60.7942 66.3996 -49.367 102.183 -47.2951 -84.0718 -92.5477 PRESSAVG: 493000 -27.343 -2.27101 9.36945 -2.27104 -9.92684 16.2915 9.36946 16.2915 32.8801 GPRESSAVG: 493000 -27.2095 -1.48832 9.57532 -2.89171 -9.98804 16.1482 9.14233 16.1176 32.8305 TIMING: 493000 CPU: 1408.54, 0.00258197/step Wall: 1408.54, 0.00258197/step, 3.23249 hours remaining, 208.121094 MB of memory in use. ENERGY: 493000 619.3647 1772.5650 1740.4394 101.4031 -212289.5626 18154.5984 0.0000 0.0000 34406.7804 -155494.4115 298.3934 -189901.1919 -155411.2612 298.5053 -79.9057 -50.5738 561746.9249 -1.4632 -1.4557 PRESSURE: 494000 -27.0606 10.5318 203.342 10.5319 -41.0497 159.968 203.342 159.968 -29.3857 GPRESSURE: 494000 -2.3267 11.9862 190.721 43.07 43.0539 122.078 224.208 105.495 -30.1426 PRESSAVG: 494000 -15.589 -1.91139 -8.79208 -1.91143 -0.796283 -5.03198 -8.79209 -5.03198 29.3587 GPRESSAVG: 494000 -16.1106 -2.42357 -8.97534 -1.50024 -0.504093 -4.65728 -8.97762 -5.19263 29.6553 TIMING: 494000 CPU: 1411.11, 0.00257103/step Wall: 1411.11, 0.00257103/step, 3.21808 hours remaining, 208.121094 MB of memory in use. ENERGY: 494000 628.9747 1767.2715 1768.8075 99.0665 -212353.7216 18107.0699 0.0000 0.0000 34348.8373 -155633.6942 297.8909 -189982.5314 -155538.9261 298.7809 -32.4987 3.5282 561230.4239 4.3245 4.3469 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: 495000 101.04 18.387 -14.2289 18.3872 88.2739 -73.6186 -14.2284 -73.6182 -57.5766 GPRESSURE: 495000 147.467 1.31301 33.3641 -35.9702 139.615 -110.822 -36.9547 -48.5591 -39.6778 PRESSAVG: 495000 -9.51419 -13.9719 -10.5623 -13.9719 -18.551 19.5818 -10.5623 19.5818 7.0991 GPRESSAVG: 495000 -9.39848 -14.4842 -11.1264 -13.9523 -18.7207 19.397 -10.5497 19.6403 6.88495 TIMING: 495000 CPU: 1413.7, 0.00258918/step Wall: 1413.7, 0.00258918/step, 3.24007 hours remaining, 208.121094 MB of memory in use. ENERGY: 495000 627.1209 1785.3864 1730.6929 97.6970 -212704.5910 18459.5715 0.0000 0.0000 34569.0055 -155435.1167 299.8003 -190004.1222 -155341.9054 299.3182 43.9124 82.4681 562376.2946 -6.9887 -7.0781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 PRESSURE: 496000 -376.762 -101.873 15.9677 -101.873 -184.733 2.88329 15.9687 2.88286 -97.753 GPRESSURE: 496000 -296.967 -97.6808 30.3621 -152.002 -216 -10.5823 -35.3231 23.237 -43.0095 PRESSAVG: 496000 -16.6791 -21.9094 -35.7627 -21.9094 15.0307 7.028 -35.7626 7.02798 12.93 GPRESSAVG: 496000 -16.5926 -21.2087 -35.2296 -22.2696 15.1135 7.39606 -36.1169 6.84713 13.0347 TIMING: 496000 CPU: 1416.27, 0.00257105/step Wall: 1416.27, 0.00257105/step, 3.21667 hours remaining, 208.121094 MB of memory in use. ENERGY: 496000 612.4348 1804.3342 1759.1053 106.4467 -212386.2044 18122.6443 0.0000 0.0000 34604.0342 -155377.2049 300.1041 -189981.2391 -155279.8378 298.7904 -219.7494 -185.3253 561691.3938 3.7605 3.8519 LDB: ============= START OF LOAD BALANCING ============== 1420.29 LDB: ============== END OF LOAD BALANCING =============== 1420.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1420.3 LDB: ============= START OF LOAD BALANCING ============== 1420.55 LDB: Largest compute 5842 load 0.018956 is 15.9% of average load 0.118930 LDB: Average compute 0.001341 is 1.1% of average load 0.118930 LDB: TIME 1420.56 LOAD: AVG 0.11893 MAX 0.165996 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.293 MB LDB: TIME 1420.56 LOAD: AVG 0.11893 MAX 0.165996 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.293 MB LDB: TIME 1420.56 LOAD: AVG 0.11893 MAX 0.165996 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1420.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1420.56 PRESSURE: 497000 94.2976 -33.0415 -3.75545 -33.0413 -88.6445 -43.778 -3.75602 -43.7774 -126.264 GPRESSURE: 497000 96.811 -78.1471 -41.369 -13.325 -38.5368 15.6777 13.3645 -92.4032 -80.8757 PRESSAVG: 497000 24.9013 -9.04424 -15.3449 -9.04426 -1.1697 -3.46005 -15.3449 -3.46001 -5.27307 GPRESSAVG: 497000 25.1017 -9.07623 -15.2809 -9.10628 -1.23889 -3.93162 -15.1128 -3.16229 -5.29603 TIMING: 497000 CPU: 1418.84, 0.00257654/step Wall: 1418.84, 0.00257654/step, 3.22282 hours remaining, 207.808594 MB of memory in use. ENERGY: 497000 630.1245 1762.9034 1737.6331 96.2971 -212356.4084 18245.6498 0.0000 0.0000 34343.1190 -155540.6814 297.8413 -189883.8004 -155439.0043 298.7242 -40.2035 -7.5338 562565.5581 6.1528 6.1889 PRESSURE: 498000 -55.0558 -178.187 -70.4644 -178.188 -74.2968 -74.8504 -70.4641 -74.8511 9.87882 GPRESSURE: 498000 -48.2551 -96.4163 20.3285 -181.235 -29.9288 -112.083 -107.172 -55.9569 51.822 PRESSAVG: 498000 16.0799 -13.7563 6.06422 -13.7563 18.223 21.8469 6.0642 21.8469 -28.2163 GPRESSAVG: 498000 15.9864 -13.9912 6.25634 -13.4677 18.4502 22.1696 6.10779 21.6624 -28.2459 TIMING: 498000 CPU: 1421.41, 0.00256308/step Wall: 1421.41, 0.00256308/step, 3.20527 hours remaining, 207.808594 MB of memory in use. ENERGY: 498000 605.0077 1793.3524 1734.1304 96.5093 -212343.1567 17947.5896 0.0000 0.0000 34513.0683 -155653.4990 299.3152 -190166.5674 -155571.3155 298.5201 -39.8246 -8.7873 560016.4446 2.0289 2.0636 PRESSURE: 499000 -184.027 -23.0985 -123.794 -23.0993 -64.6621 30.2421 -123.793 30.2425 -236.231 GPRESSURE: 499000 -156.591 -12.1858 -69.7731 -0.200395 -50.7811 38.7914 -68.0881 68.9441 -178.995 PRESSAVG: 499000 21.5055 -11.7065 10.0773 -11.7065 10.4607 -3.00932 10.0773 -3.00929 -34.9224 GPRESSAVG: 499000 21.3522 -11.7228 9.69356 -11.5334 10.551 -3.0047 10.2525 -3.04925 -34.7327 TIMING: 499000 CPU: 1423.97, 0.00256496/step Wall: 1423.97, 0.00256496/step, 3.20691 hours remaining, 207.808594 MB of memory in use. ENERGY: 499000 614.2928 1761.1469 1754.3776 94.6628 -211884.4365 17973.6237 0.0000 0.0000 34182.6971 -155503.6355 296.4501 -189686.3326 -155405.8713 297.8098 -161.6399 -128.7893 562925.2130 -0.9854 -0.9432 PRESSURE: 500000 -56.8902 -20.5181 9.49891 -20.518 -170.587 16.5376 9.49879 16.5386 -300.941 GPRESSURE: 500000 -28.2293 -30.6803 48.84 8.44555 -150.7 -99.7357 26.1546 102.006 -257.734 PRESSAVG: 500000 -6.88275 -8.81501 -33.9906 -8.81501 5.70157 19.1904 -33.9906 19.1904 9.76991 GPRESSAVG: 500000 -6.56583 -8.8742 -33.8444 -9.13455 5.65603 19.3742 -34.0938 19.0585 9.68963 TIMING: 500000 CPU: 1426.53, 0.00256185/step Wall: 1426.53, 0.00256185/step, 3.20232 hours remaining, 207.808594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 606.5420 1798.2511 1759.2627 107.8805 -211943.8832 18047.0860 0.0000 0.0000 34206.7019 -155418.1588 296.6583 -189624.8607 -155326.2440 299.0389 -176.1395 -145.5545 563179.5023 2.8629 2.9266 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 ============== 1430.96 LDB: ============== END OF LOAD BALANCING =============== 1430.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1430.96 LDB: ============= START OF LOAD BALANCING ============== 1431.22 LDB: Largest compute 5842 load 0.019536 is 16.4% of average load 0.118975 LDB: Average compute 0.001344 is 1.1% of average load 0.118975 LDB: TIME 1431.22 LOAD: AVG 0.118975 MAX 0.164399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 1431.22 LOAD: AVG 0.118975 MAX 0.164399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.707 MB LDB: TIME 1431.22 LOAD: AVG 0.118975 MAX 0.164399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1431.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1431.23 PRESSURE: 501000 76.6488 22.7769 48.4996 22.7767 -82.8603 86.7392 48.4998 86.7388 -42.4165 GPRESSURE: 501000 107.18 64.9245 87.2352 4.96992 -14.4317 -7.25263 -13.1654 12.9263 -44.1975 PRESSAVG: 501000 -22.7296 1.75742 -8.56467 1.75742 -4.26633 20.0969 -8.56466 20.0969 31.2879 GPRESSAVG: 501000 -22.7617 2.06481 -8.90744 2.23837 -4.24553 20.5593 -8.63546 19.939 31.5134 TIMING: 501000 CPU: 1429.51, 0.00297484/step Wall: 1429.51, 0.00297484/step, 3.71772 hours remaining, 207.671875 MB of memory in use. ENERGY: 501000 596.1548 1748.5971 1744.5688 100.8347 -212350.4621 18268.7365 0.0000 0.0000 34658.8198 -155232.7503 300.5793 -189891.5702 -155141.9770 299.1564 -16.2094 16.1836 560013.6443 1.4307 1.5020 PRESSURE: 502000 -262.882 -80.3225 -36.0851 -80.3236 -135.253 -38.8495 -36.086 -38.8493 -36.9013 GPRESSURE: 502000 -257.343 -69.6392 3.45965 -98.3965 -83.932 -19.6962 26.5506 -11.6155 8.7385 PRESSAVG: 502000 3.93793 -13.0119 11.6333 -13.0119 -16.8047 -1.94227 11.6333 -1.94229 22.3027 GPRESSAVG: 502000 4.25787 -12.7686 11.9746 -13.6214 -16.737 -2.23436 11.7146 -1.46379 22.027 TIMING: 502000 CPU: 1432.08, 0.00256642/step Wall: 1432.08, 0.00256642/step, 3.20659 hours remaining, 207.875000 MB of memory in use. ENERGY: 502000 588.9385 1708.7262 1746.4906 112.6071 -212041.0559 17920.3823 0.0000 0.0000 34536.5592 -155427.3519 299.5190 -189963.9112 -155330.8292 299.8515 -145.0119 -110.8454 562339.3811 3.1453 3.1826 PRESSURE: 503000 -325.13 36.3981 9.18656 36.3979 -1.98608 88.4893 9.18646 88.488 -142.144 GPRESSURE: 503000 -269.759 107.255 35.4267 54.1041 21.7934 113.578 -30.3122 89.8557 -124.803 PRESSAVG: 503000 22.7259 -0.696201 -41.769 -0.696232 -13.3091 -7.44631 -41.769 -7.44632 -13.2157 GPRESSAVG: 503000 22.4969 -0.928969 -41.8692 -0.601056 -12.9439 -7.24763 -41.4169 -7.54618 -13.2703 TIMING: 503000 CPU: 1434.63, 0.00255631/step Wall: 1434.63, 0.00255631/step, 3.19326 hours remaining, 207.875000 MB of memory in use. ENERGY: 503000 638.1372 1772.1029 1737.4464 100.4973 -212444.3435 18465.9444 0.0000 0.0000 34510.4884 -155219.7269 299.2929 -189730.2153 -155133.6370 299.4341 -156.4200 -124.2563 564556.5515 -1.2663 -1.2391 PRESSURE: 504000 -158.425 0.359879 99.6693 0.359309 -249.291 -32.3818 99.6695 -32.3815 -294.912 GPRESSURE: 504000 -128.574 -48.038 98.3083 -22.1532 -260.506 -98.6694 109.887 28.608 -218.493 PRESSAVG: 504000 32.0828 -21.5351 -22.9538 -21.5351 -9.39806 16.4333 -22.9538 16.4333 -13.5956 GPRESSAVG: 504000 31.8705 -21.8579 -22.4786 -21.4063 -9.40276 16.077 -23.6987 16.358 -13.4037 TIMING: 504000 CPU: 1437.2, 0.00256935/step Wall: 1437.2, 0.00256935/step, 3.20883 hours remaining, 207.875000 MB of memory in use. ENERGY: 504000 616.7465 1792.1895 1729.8715 100.4358 -212164.2705 17935.7209 0.0000 0.0000 34455.6291 -155533.6773 298.8171 -189989.3063 -155435.3459 298.3953 -234.2092 -202.5246 563359.1941 3.0297 3.0214 LDB: ============= START OF LOAD BALANCING ============== 1441.23 LDB: ============== END OF LOAD BALANCING =============== 1441.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1441.23 LDB: ============= START OF LOAD BALANCING ============== 1441.49 LDB: Largest compute 5842 load 0.020611 is 17.3% of average load 0.119025 LDB: Average compute 0.001348 is 1.1% of average load 0.119025 LDB: TIME 1441.49 LOAD: AVG 0.119025 MAX 0.165357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.773 MB LDB: TIME 1441.49 LOAD: AVG 0.119025 MAX 0.165357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.773 MB LDB: TIME 1441.49 LOAD: AVG 0.119025 MAX 0.165357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.773 MB LDB: ============== END OF LOAD BALANCING =============== 1441.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1441.5 PRESSURE: 505000 21.7923 26.9365 -39.5284 26.9353 138.371 126.302 -39.5284 126.302 149.442 GPRESSURE: 505000 28.9032 85.9424 -23.2737 20.8727 180.447 142.773 -48.9313 72.7362 198.801 PRESSAVG: 505000 -10.4556 19.2338 29.3634 19.2338 7.25491 -7.28053 29.3634 -7.28049 3.63385 GPRESSAVG: 505000 -10.6363 19.4615 29.1795 19.4589 7.17164 -7.41642 30.0652 -7.08864 3.78122 TIMING: 505000 CPU: 1439.79, 0.00258701/step Wall: 1439.79, 0.00258701/step, 3.23017 hours remaining, 207.855469 MB of memory in use. ENERGY: 505000 575.6178 1739.9790 1748.1386 103.3860 -212689.1504 18344.5216 0.0000 0.0000 34687.1423 -155490.3651 300.8249 -190177.5074 -155397.0816 298.9082 103.2018 136.0503 560497.7277 0.1444 0.1055 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 274.169 96.1383 -8.04218 96.1379 101.377 -70.7965 -8.04271 -70.795 15.6924 GPRESSURE: 506000 343.09 39.4526 0.881514 129.183 155.911 -5.62876 -17.3462 -102.352 -5.30222 PRESSAVG: 506000 26.027 -6.9804 14.1902 -6.98043 -34.7736 11.03 14.1902 11.03 -3.41827 GPRESSAVG: 506000 26.3372 -6.7642 14.1675 -7.21429 -35.0116 11.1204 13.9832 11.0742 -3.48763 TIMING: 506000 CPU: 1442.39, 0.00259787/step Wall: 1442.39, 0.00259787/step, 3.24301 hours remaining, 208.179688 MB of memory in use. ENERGY: 506000 584.7956 1811.5160 1713.9799 103.8911 -212414.3682 18455.7711 0.0000 0.0000 34642.7407 -155101.6739 300.4398 -189744.4145 -155011.6681 299.2185 130.4131 164.5664 562645.6255 -4.0549 -4.0540 PRESSURE: 507000 44.9116 -97.4466 27.4013 -97.4473 -114.363 -52.3055 27.4011 -52.3075 -284.049 GPRESSURE: 507000 37.7021 -83.9408 17.4383 -107.599 -69.4111 -93.7078 45.9698 -3.69969 -204.685 PRESSAVG: 507000 20.1083 9.16577 3.02012 9.16578 -22.9241 33.0226 3.02009 33.0225 -8.46495 GPRESSAVG: 507000 20.039 8.86256 3.31604 9.4642 -22.6908 32.9059 3.02071 33.1394 -8.47219 TIMING: 507000 CPU: 1444.96, 0.00257643/step Wall: 1444.96, 0.00257643/step, 3.21553 hours remaining, 208.179688 MB of memory in use. ENERGY: 507000 646.9381 1775.7834 1712.9294 89.8031 -212188.9858 18010.4214 0.0000 0.0000 34554.4734 -155398.6370 299.6743 -189953.1104 -155304.3027 299.4279 -117.8333 -78.7979 560658.5635 -3.7603 -3.7080 PRESSURE: 508000 -166.954 -194.673 -35.2329 -194.674 65.5931 97.1904 -35.2326 97.1902 270.82 GPRESSURE: 508000 -103.086 -116.053 11.41 -187.713 77.4435 97.9912 16.6085 19.2644 284.757 PRESSAVG: 508000 15.9927 -20.8158 29.6902 -20.8158 -10.0317 -14.634 29.6902 -14.634 4.01158 GPRESSAVG: 508000 15.8714 -20.6616 29.3744 -21.3946 -10.0934 -14.4911 29.4505 -14.8689 4.081 TIMING: 508000 CPU: 1447.53, 0.00257229/step Wall: 1447.53, 0.00257229/step, 3.20965 hours remaining, 208.179688 MB of memory in use. ENERGY: 508000 607.4218 1775.7874 1728.1925 109.8859 -212542.0001 18346.6933 0.0000 0.0000 34808.2261 -155165.7930 301.8750 -189974.0192 -155074.3495 299.2460 56.4861 86.3715 561969.4911 3.3242 3.2863 LDB: ============= START OF LOAD BALANCING ============== 1451.56 LDB: ============== END OF LOAD BALANCING =============== 1451.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1451.56 LDB: ============= START OF LOAD BALANCING ============== 1451.82 LDB: Largest compute 5842 load 0.019547 is 16.4% of average load 0.118960 LDB: Average compute 0.001349 is 1.1% of average load 0.118960 LDB: TIME 1451.83 LOAD: AVG 0.11896 MAX 0.161629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.145 MB LDB: TIME 1451.83 LOAD: AVG 0.11896 MAX 0.161629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: TIME 1451.83 LOAD: AVG 0.11896 MAX 0.161629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.145 MB LDB: ============== END OF LOAD BALANCING =============== 1451.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1451.83 PRESSURE: 509000 -90.557 -111.632 161.827 -111.633 -107.08 176.311 161.827 176.31 5.1302 GPRESSURE: 509000 -17.2462 -91.437 162.955 -88.4483 -64.4723 178.117 146.881 118.578 -17.7179 PRESSAVG: 509000 1.21804 -8.29785 0.03565 -8.29785 -0.181176 7.72062 0.0356411 7.72063 -1.54926 GPRESSAVG: 509000 1.29693 -8.14837 -0.263809 -7.94928 0.0846815 7.63406 0.158969 8.00284 -1.74061 TIMING: 509000 CPU: 1450.12, 0.0025845/step Wall: 1450.12, 0.0025845/step, 3.22417 hours remaining, 206.320312 MB of memory in use. ENERGY: 509000 614.4153 1812.5225 1731.8600 104.3791 -212242.3433 18235.5494 0.0000 0.0000 34591.9173 -155151.6997 299.9990 -189743.6170 -155049.9858 300.5274 -64.1689 -33.1455 562437.0804 -0.1708 -0.1197 PRESSURE: 510000 -178.448 92.2946 97.5811 92.2948 1.89971 32.9739 97.5819 32.9721 -23.8078 GPRESSURE: 510000 -128.771 86.7618 133.046 31.7557 46.2306 25.1165 93.9071 77.9561 -4.59713 PRESSAVG: 510000 21.0852 -10.3481 17.3908 -10.3481 -12.0816 -20.3679 17.3907 -20.368 -11.9143 GPRESSAVG: 510000 21.3069 -10.565 17.7408 -10.4352 -12.2861 -20.4473 17.8249 -20.577 -11.9122 TIMING: 510000 CPU: 1452.69, 0.00257074/step Wall: 1452.69, 0.00257074/step, 3.20629 hours remaining, 206.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 510000 610.2045 1796.4359 1728.8818 97.7233 -212131.1094 18133.9005 0.0000 0.0000 34563.3143 -155200.6490 299.7510 -189763.9634 -155110.0221 299.7794 -66.7854 -29.0459 561776.9674 -0.9703 -0.9638 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 -29.6816 -61.4516 142.01 -61.452 142.592 -106.553 142.012 -106.554 56.6873 GPRESSURE: 511000 -8.43386 -62.9291 124.364 -58.7833 168.209 -64.0684 109.931 -140.088 115.034 PRESSAVG: 511000 10.8109 40.0428 16.481 40.0428 -7.79473 4.75049 16.481 4.7505 -5.06719 GPRESSAVG: 511000 10.6356 40.2632 16.3569 39.7433 -7.47836 4.84251 16.3525 4.45312 -5.09049 TIMING: 511000 CPU: 1455.29, 0.00260394/step Wall: 1455.29, 0.00260394/step, 3.24697 hours remaining, 206.445312 MB of memory in use. ENERGY: 511000 599.6159 1792.6133 1755.0920 97.6606 -212674.1384 18606.8078 0.0000 0.0000 34452.8329 -155369.5159 298.7928 -189822.3488 -155270.4595 299.4873 56.5325 91.6031 562741.7872 -0.6837 -0.6444 PRESSURE: 512000 245.575 56.7415 -88.8441 56.7424 184.182 117.277 -88.8448 117.276 57.9547 GPRESSURE: 512000 358.771 112.422 -139.594 95.9362 168.806 132.491 -0.937001 99.014 70.64 PRESSAVG: 512000 10.4384 -3.2078 10.039 -3.20779 1.78317 5.32698 10.039 5.327 -18.8223 GPRESSAVG: 512000 10.4856 -3.83565 10.3868 -2.44646 2.02658 5.00551 9.9195 5.853 -18.9678 TIMING: 512000 CPU: 1457.87, 0.00257137/step Wall: 1457.87, 0.00257137/step, 3.20565 hours remaining, 206.445312 MB of memory in use. ENERGY: 512000 614.2638 1752.0397 1719.3369 101.9643 -212983.8653 18702.5236 0.0000 0.0000 34645.9035 -155447.8335 300.4672 -190093.7370 -155352.0221 298.5884 162.5709 199.4057 560423.8007 -2.2003 -2.1519 LDB: ============= START OF LOAD BALANCING ============== 1461.89 LDB: ============== END OF LOAD BALANCING =============== 1461.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1461.89 LDB: ============= START OF LOAD BALANCING ============== 1462.15 LDB: Largest compute 5842 load 0.019391 is 16.3% of average load 0.118940 LDB: Average compute 0.001351 is 1.1% of average load 0.118940 LDB: TIME 1462.15 LOAD: AVG 0.11894 MAX 0.166592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.605 MB LDB: TIME 1462.16 LOAD: AVG 0.11894 MAX 0.166592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.605 MB LDB: TIME 1462.16 LOAD: AVG 0.11894 MAX 0.166592 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1462.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1462.16 PRESSURE: 513000 -188.351 -71.06 124.967 -71.0602 127.389 132.932 124.966 132.932 83.1865 GPRESSURE: 513000 -177.596 -73.0161 138.527 -138.691 117.794 25.2659 162.737 114.084 179.277 PRESSAVG: 513000 -26.4257 21.1089 0.974248 21.109 13.4676 -1.033 0.974264 -1.03299 1.61244 GPRESSAVG: 513000 -26.4191 21.0255 0.876181 20.9059 13.6047 -0.944191 1.04796 -1.08582 1.41317 TIMING: 513000 CPU: 1460.45, 0.00258394/step Wall: 1460.45, 0.00258394/step, 3.2206 hours remaining, 206.464844 MB of memory in use. ENERGY: 513000 623.9131 1777.2476 1758.7839 107.8514 -212636.4721 18293.1987 0.0000 0.0000 34673.7238 -155401.7537 300.7085 -190075.4774 -155309.4004 299.2854 7.4082 39.8249 560977.5284 -3.7819 -3.8004 PRESSURE: 514000 15.9607 76.526 -161.895 76.5254 12.2666 -69.5106 -161.895 -69.5098 21.7699 GPRESSURE: 514000 7.74613 213.478 -49.7801 -61.9494 37.4268 -67.0627 -247.19 -95.2644 117.215 PRESSAVG: 514000 -22.8824 6.10985 -32.8265 6.10984 22.5176 -31.978 -32.8266 -31.9779 6.81168 GPRESSAVG: 514000 -22.9502 6.57085 -32.8766 5.60945 22.4082 -32.2345 -33.09 -31.8339 7.1407 TIMING: 514000 CPU: 1463.02, 0.00257038/step Wall: 1463.02, 0.00257038/step, 3.20298 hours remaining, 206.464844 MB of memory in use. ENERGY: 514000 612.4781 1812.9184 1737.4778 97.9493 -212286.3533 18251.1067 0.0000 0.0000 34325.4434 -155448.9795 297.6880 -189774.4230 -155350.9602 299.0706 16.6657 54.1292 562301.1100 2.1490 2.1996 PRESSURE: 515000 79.0543 44.7228 114.684 44.7235 246.831 149.942 114.685 149.942 -277.403 GPRESSURE: 515000 123.82 11.9037 38.9911 69.2762 291.175 195.096 77.0871 58.8985 -269.407 PRESSAVG: 515000 22.1375 -13.3172 13.5649 -13.3172 -38.2748 8.16881 13.5649 8.16881 0.866712 GPRESSAVG: 515000 22.0955 -13.2624 13.6201 -13.1407 -38.138 8.69882 13.4378 7.72652 0.631907 TIMING: 515000 CPU: 1465.6, 0.00257701/step Wall: 1465.6, 0.00257701/step, 3.21052 hours remaining, 206.464844 MB of memory in use. ENERGY: 515000 639.5248 1899.2071 1741.4693 96.0441 -212322.4682 18310.5142 0.0000 0.0000 34562.6738 -155073.0349 299.7454 -189635.7086 -154980.5662 299.2248 16.1606 48.5293 562933.7911 -5.0902 -5.1369 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 70.7518 -20.0981 -20.7638 -20.0992 -28.7857 66.207 -20.7634 66.2071 14.9557 GPRESSURE: 516000 96.2549 65.5178 -19.3099 -62.7574 4.59987 91.8596 -125.278 63.9082 57.2486 PRESSAVG: 516000 -7.9381 39.9226 2.95113 39.9226 47.2029 7.25762 2.95112 7.25762 -33.0514 GPRESSAVG: 516000 -7.87066 39.7961 2.95943 40.1563 47.0363 6.88807 2.89121 7.59789 -32.8828 TIMING: 516000 CPU: 1468.52, 0.00292626/step Wall: 1468.52, 0.00292626/step, 3.64482 hours remaining, 206.589844 MB of memory in use. ENERGY: 516000 592.4007 1795.3909 1734.5258 102.4328 -212314.5977 18295.4773 0.0000 0.0000 34578.6361 -155215.7342 299.8839 -189794.3702 -155125.0556 299.6726 18.9739 52.7011 561203.9231 2.0711 2.0943 LDB: ============= START OF LOAD BALANCING ============== 1472.55 LDB: ============== END OF LOAD BALANCING =============== 1472.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1472.55 LDB: ============= START OF LOAD BALANCING ============== 1472.81 LDB: Largest compute 5842 load 0.019437 is 16.3% of average load 0.119006 LDB: Average compute 0.001343 is 1.1% of average load 0.119006 LDB: TIME 1472.81 LOAD: AVG 0.119006 MAX 0.165374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.387 MB LDB: TIME 1472.81 LOAD: AVG 0.119006 MAX 0.165374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 1472.81 LOAD: AVG 0.119006 MAX 0.165374 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 1472.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1472.82 PRESSURE: 517000 169.1 -46.5722 -259.016 -46.5739 19.9416 46.4451 -259.016 46.4446 370.685 GPRESSURE: 517000 184.116 -70.7867 -260.186 -80.8817 49.3118 146.769 -172.685 53.8059 420.783 PRESSAVG: 517000 20.8984 7.63609 -1.74025 7.63613 22.5288 13.5814 -1.74027 13.5814 -46.0548 GPRESSAVG: 517000 21.0219 7.38534 -1.89278 7.67272 22.3401 13.8357 -1.57264 13.5607 -46.067 TIMING: 517000 CPU: 1471.1, 0.00258193/step Wall: 1471.1, 0.00258193/step, 3.21523 hours remaining, 207.488281 MB of memory in use. ENERGY: 517000 576.4961 1777.1483 1757.8156 95.4120 -212402.8985 18433.9800 0.0000 0.0000 34733.0538 -155028.9927 301.2231 -189762.0465 -154935.1781 299.7071 186.5756 218.0704 560490.5615 -0.8759 -0.9017 PRESSURE: 518000 82.5804 -114.438 94.3488 -114.438 -99.1149 -32.1085 94.3484 -32.108 -20.2312 GPRESSURE: 518000 119.512 -200.168 86.9034 -52.814 -116.219 -46.6442 73.5615 -38.506 43.6171 PRESSAVG: 518000 0.0430459 -16.4468 -22.1821 -16.4468 -16.4087 12.3087 -22.1821 12.3087 10.0029 GPRESSAVG: 518000 -0.0555175 -16.4007 -21.6361 -16.717 -16.0093 12.3171 -22.4331 11.8829 9.66683 TIMING: 518000 CPU: 1473.68, 0.00257224/step Wall: 1473.68, 0.00257224/step, 3.20244 hours remaining, 207.691406 MB of memory in use. ENERGY: 518000 587.0038 1782.5211 1754.2752 95.8520 -212300.0782 18243.4687 0.0000 0.0000 34561.4659 -155275.4917 299.7350 -189836.9575 -155186.2892 299.6538 -12.2552 15.6369 563576.7581 -2.1209 -2.1327 PRESSURE: 519000 47.7061 -0.0454525 -133.956 -0.046555 89.8648 54.4947 -133.956 54.4936 132.63 GPRESSURE: 519000 28.1251 -24.773 -155.651 68.8129 126.688 106.844 -80.8398 52.9068 241.345 PRESSAVG: 519000 -16.1129 10.7266 -0.380623 10.7267 -8.9561 -1.19558 -0.380619 -1.19561 29.7362 GPRESSAVG: 519000 -16.2747 10.5793 -0.704977 11.1609 -9.1432 -1.03152 0.106388 -0.952105 29.9961 TIMING: 519000 CPU: 1476.25, 0.00257673/step Wall: 1476.25, 0.00257673/step, 3.20731 hours remaining, 207.691406 MB of memory in use. ENERGY: 519000 564.3266 1769.0882 1713.7129 99.9780 -211995.7331 18070.9356 0.0000 0.0000 34357.6351 -155420.0566 297.9672 -189777.6916 -155320.2426 299.2353 90.0669 132.0529 559376.1464 1.5557 1.5261 PRESSURE: 520000 111.161 32.54 -95.4524 32.5391 -92.964 76.1241 -95.4514 76.1246 218.169 GPRESSURE: 520000 165.544 -23.923 -51.0352 60.0362 -82.8282 100.252 -141.473 35.318 257.785 PRESSAVG: 520000 18.5861 -43.2322 11.4304 -43.2322 -20.4705 -12.7862 11.4304 -12.7861 -0.815481 GPRESSAVG: 520000 18.4685 -43.0622 11.7681 -43.5616 -20.7215 -13.0842 11.1178 -12.6506 -0.534014 TIMING: 520000 CPU: 1478.82, 0.00256442/step Wall: 1478.82, 0.00256442/step, 3.19128 hours remaining, 207.691406 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: 520000 581.1126 1810.2771 1762.8973 99.1888 -212549.2534 18404.8975 0.0000 0.0000 34567.8601 -155323.0202 299.7904 -189890.8803 -155236.7720 298.5966 78.7889 113.5003 560451.9287 -0.9000 -0.9290 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 ============== 1483.77 LDB: ============== END OF LOAD BALANCING =============== 1483.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1483.77 LDB: ============= START OF LOAD BALANCING ============== 1484.03 LDB: Largest compute 5842 load 0.018731 is 15.8% of average load 0.118910 LDB: Average compute 0.001340 is 1.1% of average load 0.118910 LDB: TIME 1484.04 LOAD: AVG 0.11891 MAX 0.167318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 1484.04 LOAD: AVG 0.11891 MAX 0.167318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: TIME 1484.04 LOAD: AVG 0.11891 MAX 0.167318 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.812 MB LDB: ============== END OF LOAD BALANCING =============== 1484.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1484.04 PRESSURE: 521000 -219.127 18.1427 -3.17026 18.143 386.67 -38.4164 -3.17019 -38.4164 106.163 GPRESSURE: 521000 -156.393 37.6624 47.5314 20.1516 399.524 -28.63 -45.7673 -43.5687 130.096 PRESSAVG: 521000 -20.1814 -27.702 -32.2116 -27.702 30.5988 -18.0409 -32.2116 -18.0409 9.46318 GPRESSAVG: 521000 -20.1687 -27.5788 -32.5439 -27.3511 30.8427 -17.7559 -32.0067 -17.749 9.46236 TIMING: 521000 CPU: 1482.32, 0.00350335/step Wall: 1482.32, 0.00350335/step, 4.35876 hours remaining, 207.304688 MB of memory in use. ENERGY: 521000 594.5924 1788.9344 1742.7415 97.7399 -212553.0515 18507.7623 0.0000 0.0000 34275.8442 -155545.4368 297.2579 -189821.2810 -155453.6140 299.2964 91.2355 124.4090 562124.3453 6.6269 6.7121 PRESSURE: 522000 39.6011 41.1055 83.7159 41.1061 32.016 -113.287 83.7159 -113.288 200.331 GPRESSURE: 522000 92.6893 94.3619 23.5193 4.70152 87.9143 -119.487 91.7742 -136.123 202.469 PRESSAVG: 522000 -9.77487 32.4844 -25.9024 32.4844 11.7192 -9.75958 -25.9023 -9.7596 2.69805 GPRESSAVG: 522000 -9.81977 32.6754 -25.5377 32.2069 11.9003 -9.84307 -26.5885 -10.1963 2.5896 TIMING: 522000 CPU: 1484.88, 0.00256253/step Wall: 1484.88, 0.00256253/step, 3.1875 hours remaining, 207.304688 MB of memory in use. ENERGY: 522000 608.9028 1748.6041 1749.5467 96.3216 -212488.8928 18543.1731 0.0000 0.0000 34571.9755 -155170.3691 299.8261 -189742.3446 -155082.4646 299.1648 90.6494 127.6909 561611.5273 1.5475 1.5567 PRESSURE: 523000 296.25 87.6782 -14.8924 87.6773 46.9572 -131.358 -14.8913 -131.359 -194.677 GPRESSURE: 523000 296.002 -0.280843 -65.3568 182.32 86.0165 -72.1186 34.9426 -128.988 -141.633 PRESSAVG: 523000 -34.4102 12.4218 -23.9183 12.4218 38.1685 9.39966 -23.9183 9.3997 9.80195 GPRESSAVG: 523000 -34.3429 12.1824 -24.1436 12.212 37.8337 9.71824 -23.6923 9.11449 9.94829 TIMING: 523000 CPU: 1487.45, 0.00256385/step Wall: 1487.45, 0.00256385/step, 3.18843 hours remaining, 207.304688 MB of memory in use. ENERGY: 523000 591.7066 1786.4224 1739.7519 103.7483 -212250.4607 18228.1994 0.0000 0.0000 34643.6469 -155156.9852 300.4477 -189800.6320 -155058.8363 299.8738 49.5099 80.1284 562484.0728 4.5201 4.4797 PRESSURE: 524000 240.081 -145.564 -137.781 -145.564 52.818 -72.2079 -137.782 -72.2085 -14.7943 GPRESSURE: 524000 240.336 -96.1994 -85.8764 -64.4481 52.6164 -96.8164 -214.101 -85.2407 70.0072 PRESSAVG: 524000 -13.2202 -46.1964 3.48006 -46.1964 -34.4071 0.458377 3.48007 0.458357 41.5403 GPRESSAVG: 524000 -13.2734 -46.0109 3.72144 -46.4006 -34.0776 0.527961 3.91023 0.572505 41.163 TIMING: 524000 CPU: 1490.01, 0.00256202/step Wall: 1490.01, 0.00256202/step, 3.18545 hours remaining, 207.304688 MB of memory in use. ENERGY: 524000 597.6490 1772.3348 1758.0644 107.6284 -212490.0806 18464.5722 0.0000 0.0000 34601.8354 -155187.9963 300.0851 -189789.8317 -155093.8889 299.5477 92.7015 120.9865 561512.6215 -2.0290 -2.0627 LDB: ============= START OF LOAD BALANCING ============== 1494.04 LDB: ============== END OF LOAD BALANCING =============== 1494.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1494.04 LDB: ============= START OF LOAD BALANCING ============== 1494.3 LDB: Largest compute 5842 load 0.018736 is 15.8% of average load 0.118862 LDB: Average compute 0.001346 is 1.1% of average load 0.118862 LDB: TIME 1494.3 LOAD: AVG 0.118862 MAX 0.165326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.516 MB LDB: TIME 1494.3 LOAD: AVG 0.118862 MAX 0.165326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: TIME 1494.3 LOAD: AVG 0.118862 MAX 0.165326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: ============== END OF LOAD BALANCING =============== 1494.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1494.31 PRESSURE: 525000 259.675 55.186 82.3473 55.1867 -10.7419 -7.51116 82.348 -7.51167 -153.531 GPRESSURE: 525000 302.807 128.859 43.9982 -17.8648 29.1232 10.8267 -7.51205 19.5889 -131.833 PRESSAVG: 525000 23.1382 -30.7878 16.5539 -30.7878 -4.73212 10.3098 16.5539 10.3098 -5.75852 GPRESSAVG: 525000 23.0151 -31.0757 16.2976 -30.2976 -4.74222 10.1046 16.4159 10.4283 -5.61543 TIMING: 525000 CPU: 1492.6, 0.00258554/step Wall: 1492.6, 0.00258554/step, 3.21397 hours remaining, 207.031250 MB of memory in use. ENERGY: 525000 615.3039 1862.2385 1734.0142 96.3911 -212047.6035 18280.9640 0.0000 0.0000 34517.6977 -154940.9940 299.3554 -189458.6918 -154849.7880 299.7566 31.8005 66.6990 562513.3724 4.2158 4.2192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 525000 WRITING VELOCITIES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 525000 WRITING COORDINATES TO RESTART FILE AT STEP 525000 FINISHED WRITING RESTART COORDINATES PRESSURE: 526000 -340.344 12.6911 97.7145 12.6905 -313.685 -39.9068 97.715 -39.9074 -338.028 GPRESSURE: 526000 -303.091 69.1828 -4.90193 -26.8118 -246.305 17.515 170.877 5.36674 -342.239 PRESSAVG: 526000 -4.6685 -3.79141 29.5182 -3.79137 28.5255 14.819 29.5182 14.819 -23.1694 GPRESSAVG: 526000 -4.55643 -3.80126 29.3057 -4.0565 28.5253 14.7317 29.7868 14.8277 -22.8893 TIMING: 526000 CPU: 1497.34, 0.00474585/step Wall: 1497.34, 0.00474585/step, 5.89803 hours remaining, 207.031250 MB of memory in use. ENERGY: 526000 621.8319 1767.5885 1733.9776 99.5139 -211842.2187 17792.7795 0.0000 0.0000 34667.5426 -155158.9847 300.6549 -189826.5273 -155068.3598 300.2383 -330.6858 -297.2117 563152.2959 0.2292 0.3598 PRESSURE: 527000 91.7431 114.573 -42.5558 114.574 -282.806 73.8079 -42.5561 73.8083 -0.761209 GPRESSURE: 527000 155.749 120.834 65.8066 146.668 -257.991 144.217 -131.64 83.2625 24.6187 PRESSAVG: 527000 16.55 30.8378 19.5647 30.8378 -18.6955 2.4262 19.5647 2.42622 20.1461 GPRESSAVG: 527000 16.5739 31.2164 19.7308 31.161 -18.4951 2.0788 19.5375 2.82266 19.7871 TIMING: 527000 CPU: 1499.9, 0.00255652/step Wall: 1499.9, 0.00255652/step, 3.17647 hours remaining, 207.031250 MB of memory in use. ENERGY: 527000 598.2302 1786.9163 1753.4667 100.3859 -212231.7073 18338.7568 0.0000 0.0000 34523.9546 -155129.9969 299.4096 -189653.9515 -155035.6668 299.2614 -63.9414 -25.8744 561508.8880 6.0002 5.9553 PRESSURE: 528000 9.33098 81.656 -65.2446 81.6583 17.2312 -112.959 -65.2453 -112.959 377.546 GPRESSURE: 528000 9.81544 92.5885 -94.6997 78.6467 58.6083 -86.3535 -25.2451 -84.3312 427.63 PRESSAVG: 528000 32.407 31.2667 -46.7852 31.2667 -30.5227 -46.6688 -46.7852 -46.6688 5.66218 GPRESSAVG: 528000 32.4153 30.8738 -46.9411 31.1185 -30.6939 -46.1781 -46.8763 -46.9438 5.69525 TIMING: 528000 CPU: 1502.47, 0.0025681/step Wall: 1502.47, 0.0025681/step, 3.19015 hours remaining, 207.031250 MB of memory in use. ENERGY: 528000 587.1720 1783.8809 1746.7915 95.0408 -212314.0532 18383.6103 0.0000 0.0000 34560.4827 -155157.0750 299.7264 -189717.5577 -155072.2111 299.9865 134.7026 165.3514 560397.3603 2.5155 2.4722 LDB: ============= START OF LOAD BALANCING ============== 1506.49 LDB: ============== END OF LOAD BALANCING =============== 1506.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1506.49 LDB: ============= START OF LOAD BALANCING ============== 1506.75 LDB: Largest compute 5842 load 0.018210 is 15.3% of average load 0.118894 LDB: Average compute 0.001339 is 1.1% of average load 0.118894 LDB: TIME 1506.76 LOAD: AVG 0.118894 MAX 0.167745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.09 MB LDB: TIME 1506.76 LOAD: AVG 0.118894 MAX 0.167745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.09 MB LDB: TIME 1506.76 LOAD: AVG 0.118894 MAX 0.167745 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1506.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1506.76 PRESSURE: 529000 5.27509 -134.344 -164.503 -134.344 -158.524 -57.2028 -164.503 -57.2021 -221.248 GPRESSURE: 529000 30.4923 -182.102 -128.732 -98.595 -147.407 -76.9523 -150.486 1.97412 -163.785 PRESSAVG: 529000 24.479 -10.9607 -10.4511 -10.9607 1.8776 28.5459 -10.4512 28.5459 -14.9917 GPRESSAVG: 529000 24.64 -10.8907 -10.6925 -10.8183 1.94824 28.7986 -10.6773 27.9778 -15.3139 TIMING: 529000 CPU: 1505.05, 0.00258597/step Wall: 1505.05, 0.00258597/step, 3.21163 hours remaining, 207.234375 MB of memory in use. ENERGY: 529000 596.1040 1810.7819 1743.3836 104.6418 -212231.6263 18183.4712 0.0000 0.0000 34578.7028 -155214.5410 299.8844 -189793.2438 -155117.4878 299.7239 -124.8323 -93.5666 563088.6509 3.7883 3.7581 PRESSURE: 530000 -21.1347 -29.3418 39.8606 -29.343 -82.7886 -89.8155 39.8606 -89.8148 -288.711 GPRESSURE: 530000 48.9485 15.2911 -91.3254 -73.8089 -124.427 -90.7943 41.8663 -157.347 -201.182 PRESSAVG: 530000 6.77032 -4.79364 13.6269 -4.79363 -17.4801 3.31586 13.6269 3.31589 9.8794 GPRESSAVG: 530000 6.73409 -4.68174 13.9479 -4.57907 -17.5144 2.66568 13.4992 3.99892 9.96004 TIMING: 530000 CPU: 1507.63, 0.00258253/step Wall: 1507.63, 0.00258253/step, 3.20664 hours remaining, 207.300781 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: 530000 611.5833 1754.7080 1766.0143 103.5342 -212176.5313 18057.5375 0.0000 0.0000 34277.8139 -155605.3401 297.2750 -189883.1540 -155506.7161 298.9624 -130.8780 -92.2200 560448.6266 -0.2768 -0.2734 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 530000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 530000 WRITING COORDINATES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 531000 -141.471 4.32736 143.871 4.32659 -196.745 -67.4271 143.871 -67.4267 -285.386 GPRESSURE: 531000 -117.262 118.136 166.529 -86.7899 -187.292 6.04165 162.494 -79.4347 -224.576 PRESSAVG: 531000 9.75836 -4.0794 21.313 -4.07943 15.5667 -11.2811 21.3131 -11.2811 -14.2863 GPRESSAVG: 531000 9.52427 -4.27944 21.3752 -4.07561 15.6036 -11.3806 21.5101 -11.4044 -14.3781 TIMING: 531000 CPU: 1510.31, 0.00267632/step Wall: 1510.31, 0.00267632/step, 3.32235 hours remaining, 207.300781 MB of memory in use. ENERGY: 531000 607.5629 1852.0012 1724.5802 114.3651 -212379.5924 18094.9049 0.0000 0.0000 34325.0365 -155661.1416 297.6845 -189986.1781 -155564.5567 298.3226 -207.8677 -176.3768 562807.6739 3.6796 3.5833 PRESSURE: 532000 141.147 118.692 -44.7629 118.692 186.047 -122.768 -44.7624 -122.77 69.1182 GPRESSURE: 532000 157.342 161.83 -94.5974 37.1278 248.532 -149.787 -7.92421 -98.367 77.7527 PRESSAVG: 532000 14.3483 17.902 -17.9759 17.902 10.9504 -24.3029 -17.9759 -24.3028 -16.1222 GPRESSAVG: 532000 14.4136 18.0494 -18.0151 17.8792 11.2728 -24.0918 -18.2411 -24.2183 -16.0085 TIMING: 532000 CPU: 1512.89, 0.00257574/step Wall: 1512.89, 0.00257574/step, 3.19677 hours remaining, 207.300781 MB of memory in use. ENERGY: 532000 584.1257 1795.3988 1731.9288 102.2586 -213007.9406 18642.6088 0.0000 0.0000 34447.8847 -155703.7351 298.7499 -190151.6199 -155611.6496 298.1344 132.1042 161.2088 559661.0757 3.0588 3.2259 LDB: ============= START OF LOAD BALANCING ============== 1516.91 LDB: ============== END OF LOAD BALANCING =============== 1516.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1516.91 LDB: ============= START OF LOAD BALANCING ============== 1517.17 LDB: Largest compute 5842 load 0.018201 is 15.3% of average load 0.118775 LDB: Average compute 0.001342 is 1.1% of average load 0.118775 LDB: TIME 1517.17 LOAD: AVG 0.118775 MAX 0.166756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.895 MB LDB: TIME 1517.17 LOAD: AVG 0.118775 MAX 0.166756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.094 MB LDB: TIME 1517.17 LOAD: AVG 0.118775 MAX 0.166756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.094 MB LDB: ============== END OF LOAD BALANCING =============== 1517.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1517.18 PRESSURE: 533000 37.9254 148.113 -36.3013 148.112 124.617 -46.766 -36.3006 -46.7655 -48.0074 GPRESSURE: 533000 -4.37874 167.039 -79.2034 165.99 169.373 9.20804 -116.788 -76.2244 38.8615 PRESSAVG: 533000 -18.1501 41.8083 3.34896 41.8083 -22.1305 -21.1304 3.34898 -21.1304 33.5965 GPRESSAVG: 533000 -17.9115 41.9958 3.40542 42.1194 -22.2547 -20.5797 2.88472 -21.3453 33.8921 TIMING: 533000 CPU: 1515.47, 0.00258197/step Wall: 1515.47, 0.00258197/step, 3.2038 hours remaining, 207.542969 MB of memory in use. ENERGY: 533000 601.9801 1769.0379 1711.5519 93.6719 -212281.0387 18070.3677 0.0000 0.0000 34436.8364 -155597.5928 298.6541 -190034.4292 -155499.4419 298.3083 38.1782 67.9518 559862.3429 -2.2281 -2.0914 PRESSURE: 534000 -439.965 -3.98196 -195.509 -3.98193 -58.8364 -115.284 -195.509 -115.284 -196.226 GPRESSURE: 534000 -362.159 135.816 -229.733 -83.9949 14.6522 -126.388 -134.608 -153.931 -243.329 PRESSAVG: 534000 -9.26936 -19.9937 -39.4209 -19.9937 -0.824132 4.60487 -39.4209 4.60488 16.3615 GPRESSAVG: 534000 -8.97388 -20.0069 -39.3312 -20.1271 -0.634424 4.20835 -39.0394 4.70298 16.1016 TIMING: 534000 CPU: 1518.04, 0.00256675/step Wall: 1518.04, 0.00256675/step, 3.18419 hours remaining, 207.542969 MB of memory in use. ENERGY: 534000 582.8972 1763.8067 1722.0909 98.5720 -212548.9447 18080.9613 0.0000 0.0000 34458.1067 -155842.5100 298.8386 -190300.6167 -155752.4762 298.3053 -231.6758 -196.9455 561139.4043 2.0893 2.1644 PRESSURE: 535000 -112.427 -76.7235 105.997 -76.7242 30.5227 -42.1798 105.997 -42.1806 1.84744 GPRESSURE: 535000 -61.1967 -109.953 155.358 -21.5213 67.4069 -8.3884 86.9757 -30.9319 15.2557 PRESSAVG: 535000 -15.2279 15.3754 11.7849 15.3754 -8.36566 -11.3539 11.7849 -11.3539 14.9194 GPRESSAVG: 535000 -15.082 14.9637 11.4582 15.947 -8.35343 -11.4934 11.3623 -11.0025 14.9512 TIMING: 535000 CPU: 1520.61, 0.00257611/step Wall: 1520.61, 0.00257611/step, 3.19509 hours remaining, 207.542969 MB of memory in use. ENERGY: 535000 628.3786 1771.5437 1750.1927 117.3958 -212870.4603 18389.7770 0.0000 0.0000 34188.6245 -156024.5480 296.5015 -190213.1725 -155931.5278 298.2169 -26.6858 7.1553 562325.1139 -2.8914 -2.8281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 535000 WRITING VELOCITIES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 535000 WRITING COORDINATES TO RESTART FILE AT STEP 535000 FINISHED WRITING RESTART COORDINATES PRESSURE: 536000 134.444 42.1234 -153.966 42.1241 209.195 78.899 -153.965 78.8998 170.955 GPRESSURE: 536000 136.234 138.601 -30.9682 29.6555 268.924 153.009 -184.453 -11.7953 201.723 PRESSAVG: 536000 26.9501 -7.3933 12.9208 -7.39331 -12.2925 4.47551 12.9208 4.47549 -13.513 GPRESSAVG: 536000 26.5953 -6.65033 13.0289 -7.63899 -12.0228 4.70259 13.1927 4.06466 -13.3209 TIMING: 536000 CPU: 1523.22, 0.00260564/step Wall: 1523.22, 0.00260564/step, 3.23099 hours remaining, 207.542969 MB of memory in use. ENERGY: 536000 586.9739 1769.5592 1745.0486 111.4878 -212780.8980 18465.5081 0.0000 0.0000 34467.9128 -155634.4077 298.9236 -190102.3205 -155550.6634 297.8605 171.5314 202.2937 560743.6892 0.3815 0.4172 LDB: ============= START OF LOAD BALANCING ============== 1527.24 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1527.24 LDB: =============== DONE WITH MIGRATION ================ 1527.24 LDB: ============= START OF LOAD BALANCING ============== 1527.5 LDB: Largest compute 5842 load 0.017559 is 14.8% of average load 0.118875 LDB: Average compute 0.001337 is 1.1% of average load 0.118875 LDB: TIME 1527.51 LOAD: AVG 0.118875 MAX 0.167559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.805 MB LDB: TIME 1527.51 LOAD: AVG 0.118875 MAX 0.167559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: TIME 1527.51 LOAD: AVG 0.118875 MAX 0.167559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.805 MB LDB: ============== END OF LOAD BALANCING =============== 1527.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1527.51 PRESSURE: 537000 11.8516 -46.0313 -51.9371 -46.0317 -13.7773 -37.8971 -51.9377 -37.8981 -7.49115 GPRESSURE: 537000 34.7981 -83.5601 -102.508 -32.401 15.9342 97.0594 -39.1846 -89.8479 37.5252 PRESSAVG: 537000 -48.4606 33.6976 39.8668 33.6977 55.3284 -1.91636 39.8668 -1.9164 8.79833 GPRESSAVG: 537000 -48.5341 33.6888 39.8157 33.5062 55.3606 -1.91215 39.8682 -1.54303 8.71502 TIMING: 537000 CPU: 1525.79, 0.0025779/step Wall: 1525.79, 0.0025779/step, 3.19588 hours remaining, 208.375000 MB of memory in use. ENERGY: 537000 604.2985 1718.5905 1748.0213 91.9184 -212437.9319 18245.1364 0.0000 0.0000 34610.1561 -155419.8107 300.1572 -190029.9668 -155331.3517 298.6852 -3.1390 29.4192 561389.3405 5.2220 5.1805 PRESSURE: 538000 -24.3626 53.3844 101.081 53.3845 -3.28813 -73.585 101.08 -73.585 285.262 GPRESSURE: 538000 41.2733 135.133 76.9355 10.6117 2.61259 22.755 45.6928 -97.1522 319.247 PRESSAVG: 538000 -25.8111 16.3374 0.65952 16.3373 6.61089 3.55626 0.65952 3.55625 25.2765 GPRESSAVG: 538000 -25.5736 16.2502 0.334817 16.5854 6.27408 4.01231 0.925332 3.46207 25.7116 TIMING: 538000 CPU: 1528.37, 0.002571/step Wall: 1528.37, 0.002571/step, 3.18661 hours remaining, 208.375000 MB of memory in use. ENERGY: 538000 615.5186 1766.8950 1742.3949 100.9004 -212359.0673 18185.4916 0.0000 0.0000 34554.1747 -155393.6922 299.6717 -189947.8669 -155301.4679 299.1591 85.8703 121.0443 559547.4592 2.0254 2.1373 PRESSURE: 539000 244.437 -139.633 32.1016 -139.632 177.614 -24.7162 32.1022 -24.7153 38.3378 GPRESSURE: 539000 241.643 5.43028 -1.86608 -137.724 237.327 -68.1074 103.35 21.7869 73.6569 PRESSAVG: 539000 10.2701 31.1087 4.9028 31.1088 -15.6939 -20.3043 4.90285 -20.3043 -0.0598231 GPRESSAVG: 539000 10.2628 31.2145 5.40391 31.0504 -15.6202 -20.4902 4.3569 -20.524 -0.314146 TIMING: 539000 CPU: 1530.93, 0.00256436/step Wall: 1530.93, 0.00256436/step, 3.17767 hours remaining, 208.375000 MB of memory in use. ENERGY: 539000 583.5439 1725.1205 1742.6186 92.9717 -212912.1264 18532.8762 0.0000 0.0000 34459.1101 -155775.8854 298.8473 -190234.9955 -155684.6374 298.9827 153.4630 184.2087 560212.1044 -1.8279 -1.8905 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 PRESSURE: 540000 -182.575 -49.3644 -82.8905 -49.3644 -287.465 -23.5386 -82.8902 -23.5368 -96.1288 GPRESSURE: 540000 -179.178 -27.7602 -39.6889 -123.141 -263.523 43.637 -67.4266 -69.4341 -37.4541 PRESSAVG: 540000 20.2912 9.87187 -12.605 9.87184 -19.5383 2.8766 -12.6051 2.87664 1.44523 GPRESSAVG: 540000 20.0732 9.5689 -12.3957 10.2546 -19.4225 2.7289 -12.2223 2.74966 1.31851 TIMING: 540000 CPU: 1533.52, 0.0025873/step Wall: 1533.52, 0.0025873/step, 3.20538 hours remaining, 208.375000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 540000 605.5913 1735.3320 1741.1842 102.6722 -212505.5170 18239.5711 0.0000 0.0000 34405.2900 -155675.8761 298.3805 -190081.1660 -155579.8617 298.0934 -188.7229 -160.0516 562652.4855 0.7327 0.6564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 540000 LDB: ============= START OF LOAD BALANCING ============== 1544.9 LDB: ============== END OF LOAD BALANCING =============== 1544.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1544.9 LDB: ============= START OF LOAD BALANCING ============== 1545.16 LDB: Largest compute 5842 load 0.017144 is 14.4% of average load 0.118860 LDB: Average compute 0.001344 is 1.1% of average load 0.118860 LDB: TIME 1545.16 LOAD: AVG 0.11886 MAX 0.167443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.445 MB LDB: TIME 1545.16 LOAD: AVG 0.11886 MAX 0.167443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 1545.16 LOAD: AVG 0.11886 MAX 0.167443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: ============== END OF LOAD BALANCING =============== 1545.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1545.17 PRESSURE: 541000 53.6389 2.84317 -45.2176 2.84357 -4.29177 -65.3742 -45.2166 -65.3743 -50.7188 GPRESSURE: 541000 86.0239 -29.0521 -47.8698 14.0687 52.0155 -95.5479 4.96716 -73.4149 -42.7877 PRESSAVG: 541000 30.2236 -20.7347 -7.65144 -20.7347 3.69609 5.94902 -7.65144 5.949 -24.171 GPRESSAVG: 541000 30.2374 -20.8143 -7.6994 -20.5741 3.45592 5.61666 -8.23302 6.38627 -23.8238 TIMING: 541000 CPU: 1543.45, 0.00993092/step Wall: 1543.45, 0.00993092/step, 12.3005 hours remaining, 205.441406 MB of memory in use. ENERGY: 541000 613.4764 1739.7987 1775.5181 98.2928 -212614.7914 18388.2935 0.0000 0.0000 34418.5778 -155580.8341 298.4958 -189999.4119 -155490.8598 298.3647 -0.4572 31.7505 561895.0708 3.2496 3.2898 PRESSURE: 542000 109.524 -145.966 114.45 -145.967 194.385 -35.9621 114.45 -35.9634 183.975 GPRESSURE: 542000 79.4676 -119.627 116.317 -121.619 226.682 -9.26931 84.1089 -88.4904 290.581 PRESSAVG: 542000 -10.1834 -5.52511 1.66813 -5.52511 -20.0976 12.3446 1.66815 12.3445 15.4315 GPRESSAVG: 542000 -10.2672 -5.91225 2.22602 -5.62859 -19.8932 12.5447 1.77417 11.9215 15.5866 TIMING: 542000 CPU: 1546.02, 0.00257091/step Wall: 1546.02, 0.00257091/step, 3.18365 hours remaining, 205.441406 MB of memory in use. ENERGY: 542000 600.5005 1780.5613 1750.1074 90.1554 -213232.3952 18576.7686 0.0000 0.0000 34813.8064 -155620.4956 301.9234 -190434.3021 -155526.5250 298.3950 162.6278 198.9099 559819.0255 -4.9498 -4.8579 PRESSURE: 543000 -323.521 164.134 -69.1137 164.134 -357.396 67.8921 -69.1129 67.8934 -50.3374 GPRESSURE: 543000 -265.59 133.739 -73.1622 140.653 -334.462 109.159 -59.3189 16.4341 -46.4848 PRESSAVG: 543000 -17.6103 2.71005 10.8366 2.71004 -3.65977 -5.38436 10.8367 -5.38434 22.9074 GPRESSAVG: 543000 -17.551 3.0983 10.4572 2.61484 -3.55897 -5.42712 11.0976 -5.32825 22.515 TIMING: 543000 CPU: 1548.58, 0.00255779/step Wall: 1548.58, 0.00255779/step, 3.16669 hours remaining, 205.441406 MB of memory in use. ENERGY: 543000 576.3596 1815.3507 1760.3287 101.1922 -212015.4537 17829.3619 0.0000 0.0000 34579.0626 -155353.7981 299.8876 -189932.8607 -155256.2259 298.3635 -243.7515 -215.5125 561743.6578 0.5458 0.4683 PRESSURE: 544000 229.689 39.2633 -12.5609 39.2634 -3.60273 -81.6745 -12.5618 -81.6727 72.9324 GPRESSURE: 544000 217.229 25.234 10.0999 -44.332 90.3523 51.6047 -24.6986 -66.0533 97.0215 PRESSAVG: 544000 -17.5476 -5.24301 -11.0312 -5.24298 -5.12275 -14.7086 -11.0312 -14.7086 34.9593 GPRESSAVG: 544000 -17.6279 -5.33713 -11.2035 -5.36568 -4.99788 -14.5553 -10.6676 -14.8048 34.9889 TIMING: 544000 CPU: 1551.14, 0.00256441/step Wall: 1551.14, 0.00256441/step, 3.17417 hours remaining, 205.441406 MB of memory in use. ENERGY: 544000 608.5941 1779.6448 1749.1164 94.6249 -212490.4718 18473.9005 0.0000 0.0000 34393.3754 -155391.2157 298.2772 -189784.5911 -155304.9956 299.1443 99.6730 134.8675 560733.0145 4.0963 4.1210 LDB: ============= START OF LOAD BALANCING ============== 1555.17 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1555.17 LDB: =============== DONE WITH MIGRATION ================ 1555.17 LDB: ============= START OF LOAD BALANCING ============== 1555.43 LDB: Largest compute 5842 load 0.017489 is 14.7% of average load 0.118941 LDB: Average compute 0.001337 is 1.1% of average load 0.118941 LDB: TIME 1555.44 LOAD: AVG 0.118941 MAX 0.168623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 1555.44 LOAD: AVG 0.118941 MAX 0.168623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: TIME 1555.44 LOAD: AVG 0.118941 MAX 0.168623 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: ============== END OF LOAD BALANCING =============== 1555.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1555.44 PRESSURE: 545000 -422.436 69.5063 -71.0427 69.5064 -27.1392 113.963 -71.0414 113.964 -160.319 GPRESSURE: 545000 -380.853 60.8375 -60.1237 85.7822 -19.377 158.317 -141.076 93.7565 -123.359 PRESSAVG: 545000 16.2931 37.225 -6.53058 37.225 -36.4302 8.95935 -6.53057 8.95936 21.1415 GPRESSAVG: 545000 16.3797 37.0162 -6.33713 37.4179 -36.7697 8.856 -6.41013 9.01075 21.3151 TIMING: 545000 CPU: 1553.73, 0.00258532/step Wall: 1553.73, 0.00258532/step, 3.19934 hours remaining, 208.578125 MB of memory in use. ENERGY: 545000 608.2732 1823.5655 1755.9964 104.2744 -212169.4660 18086.4375 0.0000 0.0000 34552.5809 -155238.3382 299.6579 -189790.9191 -155138.5163 299.2575 -203.2982 -174.5295 563915.8727 0.3348 0.3084 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 -10.451 31.9102 32.8294 31.9116 -68.2479 129.469 32.8297 129.47 -40.5976 GPRESSURE: 546000 10.9558 71.0257 13.9836 -27.5223 -49.4355 23.2062 31.0804 193.825 20.4615 PRESSAVG: 546000 -22.4256 -12.2529 -20.1687 -12.2529 8.15181 -8.56244 -20.1687 -8.56241 23.9434 GPRESSAVG: 546000 -22.282 -12.2904 -19.983 -12.2069 8.06744 -8.8277 -20.232 -8.73066 23.8089 TIMING: 546000 CPU: 1556.32, 0.00259546/step Wall: 1556.32, 0.00259546/step, 3.21116 hours remaining, 208.906250 MB of memory in use. ENERGY: 546000 567.7510 1789.1501 1757.8303 107.8753 -212390.8785 18191.3059 0.0000 0.0000 34873.2019 -155103.7639 302.4385 -189976.9658 -155012.7483 299.7981 -39.7655 -6.0060 563343.8114 3.2232 3.1981 PRESSURE: 547000 164.231 -64.2996 186.244 -64.2991 -189.582 -107.166 186.244 -107.168 -73.5203 GPRESSURE: 547000 199.441 -109.339 110.612 -60.567 -129.266 -39.5655 181.071 -171.834 -70.8897 PRESSAVG: 547000 26.286 9.02769 -5.547 9.02769 5.77014 -11.451 -5.54698 -11.4511 -14.7898 GPRESSAVG: 547000 26.4886 9.42802 -5.87021 8.86591 5.76732 -11.4268 -5.14969 -11.6487 -14.968 TIMING: 547000 CPU: 1558.89, 0.00256359/step Wall: 1558.89, 0.00256359/step, 3.17102 hours remaining, 208.906250 MB of memory in use. ENERGY: 547000 620.7127 1746.1531 1739.9235 89.1753 -212155.1864 18246.9475 0.0000 0.0000 34505.4848 -155206.7896 299.2495 -189712.2744 -155121.0951 299.3284 -32.9572 -0.2382 562249.7975 5.7555 5.7626 PRESSURE: 548000 -180.216 61.9521 41.5279 61.952 -68.8039 -148.272 41.5275 -148.273 11.8915 GPRESSURE: 548000 -197.862 61.7767 40.0214 9.81436 43.0083 -99.164 -31.0255 -141.66 11.117 PRESSAVG: 548000 -4.77685 -0.779172 4.33661 -0.77917 -14.8216 -12.3034 4.33663 -12.3034 13.5054 GPRESSAVG: 548000 -4.9447 -0.482973 4.24812 -1.27003 -14.6792 -11.8398 4.13731 -11.7098 14.0721 TIMING: 548000 CPU: 1561.45, 0.00256098/step Wall: 1561.45, 0.00256098/step, 3.16708 hours remaining, 208.906250 MB of memory in use. ENERGY: 548000 583.8239 1842.2951 1718.8600 86.7818 -212341.2986 18227.8229 0.0000 0.0000 34643.3418 -155238.3731 300.4450 -189881.7149 -155141.9879 299.4445 -79.0428 -47.9122 563460.9152 -2.0310 -1.8506 LDB: ============= START OF LOAD BALANCING ============== 1565.47 LDB: ============== END OF LOAD BALANCING =============== 1565.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1565.48 LDB: ============= START OF LOAD BALANCING ============== 1565.73 LDB: Largest compute 5785 load 0.016424 is 13.8% of average load 0.118962 LDB: Average compute 0.001340 is 1.1% of average load 0.118962 LDB: TIME 1565.74 LOAD: AVG 0.118962 MAX 0.165733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.523 MB LDB: TIME 1565.74 LOAD: AVG 0.118962 MAX 0.165733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.523 MB LDB: TIME 1565.74 LOAD: AVG 0.118962 MAX 0.165733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.523 MB LDB: ============== END OF LOAD BALANCING =============== 1565.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1565.74 PRESSURE: 549000 -385.194 -25.3356 28.2103 -25.3352 -81.4313 -129.373 28.2106 -129.374 -308.769 GPRESSURE: 549000 -335.991 59.5601 0.212127 -27.8291 -8.86643 -149.862 -14.3808 -108.386 -322.51 PRESSAVG: 549000 -52.6018 23.7611 -2.15013 23.7611 71.5757 -12.7039 -2.15011 -12.7039 -13.5428 GPRESSAVG: 549000 -52.2336 23.1511 -2.05887 24.197 71.4072 -13.2671 -2.32644 -12.8553 -13.5543 TIMING: 549000 CPU: 1564.04, 0.00259198/step Wall: 1564.04, 0.00259198/step, 3.2047 hours remaining, 208.828125 MB of memory in use. ENERGY: 549000 628.5053 1780.0798 1730.3620 102.6788 -212075.7019 17961.9234 0.0000 0.0000 34479.3941 -155392.7584 299.0232 -189872.1525 -155299.9541 299.6530 -258.4647 -222.4559 563094.2816 1.8104 1.8731 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 550000 WRITING COORDINATES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 550000 68.1414 130.15 4.88542 130.151 155.497 112.873 4.88448 112.873 134.443 GPRESSURE: 550000 31.2195 77.4421 -8.93585 158.294 211.915 112.703 15.2021 32.9524 214.806 PRESSAVG: 550000 -39.5598 10.5401 27.2876 10.5401 12.8098 28.0012 27.2877 28.0013 32.0207 GPRESSAVG: 550000 -39.9452 10.7118 27.4371 10.7151 12.841 28.2023 27.3332 27.5551 32.2857 TIMING: 550000 CPU: 1566.62, 0.00257713/step Wall: 1566.62, 0.00257713/step, 3.18562 hours remaining, 209.156250 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: 550000 609.1919 1861.7109 1731.8990 100.6772 -212646.2724 18441.5067 0.0000 0.0000 34718.0850 -155183.2018 301.0932 -189901.2868 -155085.8387 299.3802 119.3605 152.6468 559870.2130 1.7569 1.7272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 550000 WRITING VELOCITIES TO RESTART FILE AT STEP 550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 551000 -127.003 -35.814 -194.467 -35.8143 351.136 3.64243 -194.468 3.64243 -265.402 GPRESSURE: 551000 -70.9153 18.2953 -165.407 -105.68 298.732 33.9273 -166.383 -50.1583 -178.34 PRESSAVG: 551000 -10.1433 -28.2194 40.4224 -28.2194 18.0828 -3.05325 40.4224 -3.0533 -19.182 GPRESSAVG: 551000 -10.0556 -28.2618 40.5982 -28.2563 18.205 -3.12141 40.5125 -2.58923 -19.1626 TIMING: 551000 CPU: 1569.18, 0.00256761/step Wall: 1569.18, 0.00256761/step, 3.17314 hours remaining, 209.156250 MB of memory in use. ENERGY: 551000 623.9178 1753.7073 1777.6394 103.3948 -211859.5900 18107.1152 0.0000 0.0000 34411.8027 -155082.0128 298.4370 -189493.8155 -154988.1592 299.8339 -13.7563 16.4923 562265.2920 -3.7475 -3.6711 PRESSURE: 552000 106.333 -113.019 -70.2964 -113.018 -156.483 -80.03 -70.2963 -80.0288 256.8 GPRESSURE: 552000 169.076 -147.156 -70.623 -129.91 -90.4486 -11.2117 21.3536 -83.1167 217.358 PRESSAVG: 552000 42.9397 -24.782 20.8814 -24.782 -60.5394 -21.8656 20.8813 -21.8655 27.0459 GPRESSAVG: 552000 43.2492 -24.5741 20.5988 -25.095 -60.4106 -21.7581 20.917 -22.0844 26.8478 TIMING: 552000 CPU: 1571.74, 0.00255704/step Wall: 1571.74, 0.00255704/step, 3.15937 hours remaining, 209.156250 MB of memory in use. ENERGY: 552000 610.8079 1756.0559 1748.8379 98.2230 -212242.3236 18305.1593 0.0000 0.0000 34677.6826 -155045.5570 300.7428 -189723.2396 -154956.4470 299.8640 68.8832 98.6621 562019.5908 3.1487 3.2288 LDB: ============= START OF LOAD BALANCING ============== 1575.77 LDB: ============== END OF LOAD BALANCING =============== 1575.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1575.77 LDB: ============= START OF LOAD BALANCING ============== 1576.03 LDB: Largest compute 5842 load 0.017355 is 14.6% of average load 0.118937 LDB: Average compute 0.001341 is 1.1% of average load 0.118937 LDB: TIME 1576.03 LOAD: AVG 0.118937 MAX 0.168552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.773 MB LDB: TIME 1576.03 LOAD: AVG 0.118937 MAX 0.168552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.773 MB LDB: TIME 1576.03 LOAD: AVG 0.118937 MAX 0.168552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.773 MB LDB: ============== END OF LOAD BALANCING =============== 1576.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1576.04 PRESSURE: 553000 -220.843 -173.595 -86.0484 -173.596 38.6623 38.7103 -86.0482 38.7106 -164.232 GPRESSURE: 553000 -188.143 -128.037 -99.9094 -108.216 45.6657 82.0547 -106.411 83.4587 -107.66 PRESSAVG: 553000 15.4671 0.332521 -5.19556 0.332544 -20.5847 0.140528 -5.19556 0.140483 -1.16507 GPRESSAVG: 553000 15.3555 0.512309 -5.1235 0.438535 -20.5872 0.48657 -5.08122 0.00749367 -1.0205 TIMING: 553000 CPU: 1574.32, 0.00258224/step Wall: 1574.32, 0.00258224/step, 3.18978 hours remaining, 209.859375 MB of memory in use. ENERGY: 553000 619.8457 1810.1411 1749.2249 113.1585 -212671.6987 18322.7563 0.0000 0.0000 34395.7889 -155660.7835 298.2981 -190056.5723 -155564.7823 299.6421 -115.4708 -83.3790 560393.6532 -2.0942 -2.0841 PRESSURE: 554000 -109.585 -104.521 23.2898 -104.521 151.276 113.476 23.2908 113.479 32.6774 GPRESSURE: 554000 -74.7931 -37.9364 57.0567 -195.46 177.767 180.152 60.9499 79.8702 75.0945 PRESSAVG: 554000 4.57534 5.29059 20.7613 5.29058 -23.045 11.9494 20.7613 11.9494 24.2812 GPRESSAVG: 554000 4.76564 5.25374 20.5604 5.42808 -22.9397 11.5639 20.5879 11.9859 24.1372 TIMING: 554000 CPU: 1576.89, 0.00257122/step Wall: 1576.89, 0.00257122/step, 3.17545 hours remaining, 209.929688 MB of memory in use. ENERGY: 554000 586.8488 1734.0205 1746.4776 107.1239 -212072.2757 18232.3581 0.0000 0.0000 34245.3486 -155420.0982 296.9934 -189665.4468 -155319.2661 299.0061 24.7894 59.3562 561417.8384 1.9372 1.9877 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 555000 WRITING COORDINATES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 555000 -69.0563 -34.8285 -179.381 -34.8279 147.059 -154.904 -179.381 -154.906 295.341 GPRESSURE: 555000 -52.7372 6.20894 -197.662 -131.277 149.658 -175.309 -170.994 -97.479 360.844 PRESSAVG: 555000 -9.98124 4.86779 -7.16107 4.86777 9.03218 -3.82357 -7.16106 -3.82358 1.72154 GPRESSAVG: 555000 -10.0142 4.85878 -6.70613 4.63918 9.01667 -3.9103 -7.46941 -4.2119 1.71444 TIMING: 555000 CPU: 1579.52, 0.00262473/step Wall: 1579.52, 0.00262473/step, 3.24082 hours remaining, 209.929688 MB of memory in use. ENERGY: 555000 608.5136 1782.2848 1769.7287 87.5005 -212717.0433 18482.4804 0.0000 0.0000 34326.4094 -155660.1259 297.6964 -189986.5353 -155569.6317 298.7533 124.4479 152.5882 560243.3269 0.2575 0.2390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 555000 WRITING VELOCITIES TO RESTART FILE AT STEP 555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 556000 -134.254 -44.5887 28.8552 -44.5899 -31.9645 122.945 28.8562 122.944 201.513 GPRESSURE: 556000 -83.7083 -82.0333 -15.4299 2.50398 51.3825 189.636 12.9533 125.614 176.364 PRESSAVG: 556000 11.6214 -3.75026 0.607572 -3.75027 15.6756 4.78778 0.607567 4.78782 -19.7751 GPRESSAVG: 556000 11.6289 -3.8111 0.429255 -3.82436 15.5396 4.97522 0.55889 4.8552 -19.9603 TIMING: 556000 CPU: 1582.09, 0.00257584/step Wall: 1582.09, 0.00257584/step, 3.17973 hours remaining, 209.929688 MB of memory in use. ENERGY: 556000 626.9871 1781.2946 1734.2808 94.2960 -212913.6474 18421.1757 0.0000 0.0000 34412.4277 -155843.1854 298.4424 -190255.6132 -155751.9929 297.4983 11.7648 48.0126 559519.3204 2.5073 2.4027 LDB: ============= START OF LOAD BALANCING ============== 1586.12 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1586.12 LDB: =============== DONE WITH MIGRATION ================ 1586.13 LDB: ============= START OF LOAD BALANCING ============== 1586.38 LDB: Largest compute 5785 load 0.015910 is 13.4% of average load 0.118902 LDB: Average compute 0.001340 is 1.1% of average load 0.118902 LDB: TIME 1586.39 LOAD: AVG 0.118902 MAX 0.16978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.441 MB LDB: TIME 1586.39 LOAD: AVG 0.118902 MAX 0.16978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.441 MB LDB: TIME 1586.39 LOAD: AVG 0.118902 MAX 0.16978 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.441 MB LDB: ============== END OF LOAD BALANCING =============== 1586.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1586.39 PRESSURE: 557000 -72.6539 -15.1612 55.805 -15.1606 -23.9587 32.0138 55.8056 32.0126 -146.306 GPRESSURE: 557000 -47.2293 -47.1183 24.3024 87.9123 22.8083 -12.8547 29.2853 64.9186 -109.127 PRESSAVG: 557000 14.8513 16.5983 -18.7796 16.5982 18.6288 17.3178 -18.7796 17.3177 -18.3923 GPRESSAVG: 557000 14.7808 16.4296 -19.005 16.8549 18.8879 17.2536 -18.8073 17.2949 -18.4076 TIMING: 557000 CPU: 1584.68, 0.00258897/step Wall: 1584.68, 0.00258897/step, 3.19522 hours remaining, 206.722656 MB of memory in use. ENERGY: 557000 585.2129 1749.7121 1758.5091 105.2673 -212800.4368 18309.4586 0.0000 0.0000 34325.0295 -155967.2474 297.6845 -190292.2769 -155872.0167 297.9609 -80.9729 -44.5161 561715.3956 5.0293 5.0870 PRESSURE: 558000 -56.1422 3.81898 61.5729 3.81929 -163.134 81.3795 61.5721 81.3798 15.9019 GPRESSURE: 558000 -62.4699 44.0168 78.3393 -3.48321 -58.2382 56.4217 39.3851 86.3378 29.9601 PRESSAVG: 558000 -6.20466 -0.374908 -16.0424 -0.374879 37.4305 1.59579 -16.0424 1.59578 -36.2493 GPRESSAVG: 558000 -6.43098 -0.382893 -16.5131 -0.486888 37.4 1.67446 -15.8382 1.4844 -36.0343 TIMING: 558000 CPU: 1587.26, 0.0025739/step Wall: 1587.26, 0.0025739/step, 3.1759 hours remaining, 206.925781 MB of memory in use. ENERGY: 558000 632.1821 1772.7935 1745.4012 108.7799 -212449.5238 18195.4737 0.0000 0.0000 34545.9519 -155448.9414 299.6004 -189994.8934 -155358.6379 298.4110 -67.7915 -30.2493 562355.9808 -1.6745 -1.6884 PRESSURE: 559000 192.055 81.4892 3.02058 81.4896 95.0838 -72.6329 3.02086 -72.635 -17.6101 GPRESSURE: 559000 235.389 25.205 7.20232 113.272 79.3791 -67.2014 7.24941 -136.961 64.3277 PRESSAVG: 559000 35.3432 2.09566 12.3683 2.09566 -22.4872 -18.3779 12.3683 -18.3779 -28.2887 GPRESSAVG: 559000 35.3358 2.52551 12.6444 1.58591 -22.6639 -18.6357 12.2404 -18.1651 -27.9973 TIMING: 559000 CPU: 1589.83, 0.002575/step Wall: 1589.83, 0.002575/step, 3.17655 hours remaining, 206.925781 MB of memory in use. ENERGY: 559000 610.1509 1769.2745 1734.0723 99.9601 -212091.3958 18453.4993 0.0000 0.0000 34433.5886 -154990.8500 298.6259 -189424.4386 -154899.0625 299.3694 89.8429 126.3653 563075.7885 -5.1443 -5.1085 PRESSURE: 560000 6.2806 -74.2473 -126.965 -74.248 -213.89 -39.2429 -126.965 -39.2422 70.8908 GPRESSURE: 560000 30.4056 -80.0704 -82.8733 -115.235 -107.246 -23.8778 -87.4582 -67.0219 58.6173 PRESSAVG: 560000 -16.8215 -6.49716 -1.44775 -6.49715 30.8246 4.89353 -1.44774 4.89352 -8.4543 GPRESSAVG: 560000 -16.8699 -6.62522 -1.1027 -6.12175 30.9094 4.80527 -1.38363 4.9573 -8.4418 TIMING: 560000 CPU: 1592.4, 0.00257082/step Wall: 1592.4, 0.00257082/step, 3.17068 hours remaining, 206.925781 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: 560000 572.4504 1787.2238 1758.2399 90.2926 -212171.3528 18156.6432 0.0000 0.0000 34682.9763 -155123.5266 300.7888 -189806.5029 -155019.6690 300.5360 -45.5727 -6.0744 562522.7825 1.8496 1.8659 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 ============== 1596.48 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1596.48 LDB: =============== DONE WITH MIGRATION ================ 1596.49 LDB: ============= START OF LOAD BALANCING ============== 1596.74 LDB: Largest compute 5842 load 0.017081 is 14.4% of average load 0.118915 LDB: Average compute 0.001339 is 1.1% of average load 0.118915 LDB: TIME 1596.75 LOAD: AVG 0.118915 MAX 0.169057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 1596.75 LOAD: AVG 0.118915 MAX 0.169057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 1596.75 LOAD: AVG 0.118915 MAX 0.169057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1596.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1596.75 PRESSURE: 561000 34.4779 41.3071 -22.564 41.3067 -156.318 -57.2628 -22.5636 -57.2646 -47.4053 GPRESSURE: 561000 107.959 77.9179 6.24954 -13.0769 -104.327 22.2545 -94.68 -84.311 -74.6217 PRESSAVG: 561000 -35.8726 23.391 -21.3205 23.391 26.4429 14.0133 -21.3205 14.0132 9.7513 GPRESSAVG: 561000 -36.1078 23.5904 -21.5516 23.3716 26.4682 14.2211 -21.0333 13.94 9.55467 TIMING: 561000 CPU: 1595.04, 0.00263986/step Wall: 1595.04, 0.00263986/step, 3.25509 hours remaining, 207.488281 MB of memory in use. ENERGY: 561000 605.6763 1805.0564 1732.6543 105.2635 -212284.9936 18175.0815 0.0000 0.0000 34699.9245 -155161.3370 300.9357 -189861.2616 -155076.4893 299.6305 -56.4150 -23.6631 561520.9255 0.1072 -0.0283 PRESSURE: 562000 -47.5075 -9.70118 -16.2846 -9.70261 -237.251 40.4803 -16.2855 40.4798 269.132 GPRESSURE: 562000 17.3328 -67.0875 14.8445 -7.10179 -211.299 -27.5112 31.9966 46.8617 282.64 PRESSAVG: 562000 -5.8538 -7.34236 10.921 -7.34237 9.14253 8.37077 10.921 8.3708 11.3967 GPRESSAVG: 562000 -5.58057 -7.32484 11.292 -7.45826 8.85396 8.1707 10.8625 8.52294 11.4601 TIMING: 562000 CPU: 1597.61, 0.00257075/step Wall: 1597.61, 0.00257075/step, 3.16916 hours remaining, 207.691406 MB of memory in use. ENERGY: 562000 580.9532 1750.4783 1748.4177 99.2121 -212042.6581 18277.4783 0.0000 0.0000 34435.2944 -155150.8240 298.6407 -189586.1184 -155056.8464 299.7824 -5.2089 29.5579 562939.6905 4.8951 4.9112 PRESSURE: 563000 -78.6246 80.334 122.573 80.3343 253.437 38.7323 122.573 38.7318 -141.262 GPRESSURE: 563000 -62.6049 -26.5415 65.4253 87.6921 301.991 120.137 169.487 -17.1747 -111.744 PRESSAVG: 563000 12.1196 1.85805 5.50505 1.85803 -2.85803 9.59536 5.50505 9.5953 -11.6672 GPRESSAVG: 563000 11.9128 1.75154 5.25798 1.83527 -2.86398 10.1148 5.38808 9.06326 -11.7187 TIMING: 563000 CPU: 1600.18, 0.00256439/step Wall: 1600.18, 0.00256439/step, 3.16062 hours remaining, 207.691406 MB of memory in use. ENERGY: 563000 597.4836 1768.6711 1743.1509 85.6306 -211754.3437 17984.1783 0.0000 0.0000 34749.1771 -154826.0520 301.3629 -189575.2291 -154729.6657 300.0827 11.1833 42.5475 560333.0941 -0.8019 -0.8899 PRESSURE: 564000 -309.597 -4.30057 101.085 -4.30074 -174.64 -139.519 101.086 -139.518 -372.249 GPRESSURE: 564000 -257.18 30.1644 136.924 26.0507 -177.273 -94.8205 121.641 -167.647 -331.231 PRESSAVG: 564000 38.7001 24.0342 -5.45583 24.0342 1.94526 5.14705 -5.45583 5.14712 -19.916 GPRESSAVG: 564000 38.9391 23.8016 -5.43382 24.2201 1.70556 5.09002 -4.87025 5.23806 -19.9072 TIMING: 564000 CPU: 1602.75, 0.00257026/step Wall: 1602.75, 0.00257026/step, 3.16713 hours remaining, 207.691406 MB of memory in use. ENERGY: 564000 619.5439 1807.8025 1732.0430 95.5734 -211922.6801 17913.3807 0.0000 0.0000 34588.8476 -155165.4890 299.9724 -189754.3366 -155070.1722 300.1470 -285.4952 -255.2280 562467.3104 6.9098 6.9125 LDB: ============= START OF LOAD BALANCING ============== 1606.77 LDB: ============== END OF LOAD BALANCING =============== 1606.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1606.78 LDB: ============= START OF LOAD BALANCING ============== 1607.03 LDB: Largest compute 5843 load 0.017363 is 14.6% of average load 0.118926 LDB: Average compute 0.001339 is 1.1% of average load 0.118926 LDB: TIME 1607.04 LOAD: AVG 0.118926 MAX 0.167404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 205.953 MB LDB: TIME 1607.04 LOAD: AVG 0.118926 MAX 0.167404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.953 MB LDB: TIME 1607.04 LOAD: AVG 0.118926 MAX 0.167404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 205.953 MB LDB: ============== END OF LOAD BALANCING =============== 1607.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1607.04 PRESSURE: 565000 -375.018 -91.88 -170.245 -91.8798 191.737 12.3838 -170.246 12.3842 53.614 GPRESSURE: 565000 -268.455 -166.704 -136.097 -126.36 142.537 -10.8303 -138.533 83.7673 97.7634 PRESSAVG: 565000 -27.9416 26.7967 -33.8379 26.7967 38.1317 19.0645 -33.8379 19.0645 -12.1168 GPRESSAVG: 565000 -28.1853 27.1623 -33.594 26.7257 38.3619 19.1275 -34.3468 18.8379 -12.1495 TIMING: 565000 CPU: 1605.33, 0.00258356/step Wall: 1605.33, 0.00258356/step, 3.1828 hours remaining, 206.976562 MB of memory in use. ENERGY: 565000 568.0069 1775.9090 1729.7106 96.8683 -212106.2639 18214.3612 0.0000 0.0000 34489.1379 -155232.2699 299.1077 -189721.4079 -155139.7320 299.5813 -43.2221 -9.3849 562313.8743 -0.6423 -0.6576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 565000 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: 566000 30.4682 34.9661 71.9689 34.9662 -169.248 58.5183 71.9694 58.5197 250.814 GPRESSURE: 566000 49.1671 68.0035 -19.9006 17.6741 -99.9601 122.528 86.8243 25.4213 259.074 PRESSAVG: 566000 -22.749 -31.1151 7.02111 -31.1151 -5.34424 10.7941 7.02114 10.7941 41.7807 GPRESSAVG: 566000 -22.403 -31.1059 6.86626 -30.484 -5.84608 10.6132 7.24347 10.7586 41.9008 TIMING: 566000 CPU: 1607.91, 0.00257843/step Wall: 1607.91, 0.00257843/step, 3.17577 hours remaining, 207.179688 MB of memory in use. ENERGY: 566000 597.0382 1776.2996 1739.2649 100.8942 -212538.0851 18318.1656 0.0000 0.0000 34556.2867 -155450.1359 299.6900 -190006.4227 -155358.6421 299.2707 37.3447 69.4271 560538.9829 4.5625 4.5506 PRESSURE: 567000 -113.747 174.751 -115.518 174.751 272.522 -72.73 -115.519 -72.7309 70.4551 GPRESSURE: 567000 -57.8887 132.963 -71.4248 173.524 268.259 -75.0512 -148.26 -79.65 118.069 PRESSAVG: 567000 -22.8413 28.0933 6.89799 28.0932 1.71808 11.401 6.89796 11.401 14.1476 GPRESSAVG: 567000 -22.9004 27.7351 7.37468 27.8512 2.22747 11.8072 6.51775 11.531 13.8259 TIMING: 567000 CPU: 1610.47, 0.00256303/step Wall: 1610.47, 0.00256303/step, 3.15608 hours remaining, 207.179688 MB of memory in use. ENERGY: 567000 619.6777 1796.0272 1760.1679 104.1148 -212685.0012 18537.3294 0.0000 0.0000 34451.8373 -155415.8469 298.7842 -189867.6842 -155328.3167 298.5936 76.4101 109.4797 561682.3060 -2.3252 -2.2824 PRESSURE: 568000 -87.5183 -62.6301 -40.1407 -62.6289 -348.172 43.5262 -40.1395 43.5284 -100.932 GPRESSURE: 568000 -67.934 -2.83385 -50.8633 -56.4666 -276.12 55.9579 -25.1125 41.3916 -90.2479 PRESSAVG: 568000 -44.7668 4.47544 0.448985 4.47546 22.5009 4.51411 0.448978 4.51411 12.3124 GPRESSAVG: 568000 -44.7829 4.76528 0.128903 4.40619 22.3286 4.5769 0.175455 4.53588 12.1435 TIMING: 568000 CPU: 1613.04, 0.00256233/step Wall: 1613.04, 0.00256233/step, 3.15451 hours remaining, 207.179688 MB of memory in use. ENERGY: 568000 602.3764 1775.7622 1755.0815 110.2284 -211691.4021 17795.4349 0.0000 0.0000 34515.4924 -155137.0263 299.3362 -189652.5187 -155047.9625 298.9964 -178.8740 -144.7673 562716.6987 -3.3179 -3.4369 LDB: ============= START OF LOAD BALANCING ============== 1617.06 LDB: ============== END OF LOAD BALANCING =============== 1617.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1617.06 LDB: ============= START OF LOAD BALANCING ============== 1617.32 LDB: Largest compute 5842 load 0.017392 is 14.6% of average load 0.118963 LDB: Average compute 0.001340 is 1.1% of average load 0.118963 LDB: TIME 1617.33 LOAD: AVG 0.118963 MAX 0.165862 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 1617.33 LOAD: AVG 0.118963 MAX 0.165862 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: TIME 1617.33 LOAD: AVG 0.118963 MAX 0.165862 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: ============== END OF LOAD BALANCING =============== 1617.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1617.33 PRESSURE: 569000 40.5582 18.6482 -0.827354 18.6478 107.507 -60.8735 -0.827765 -60.8743 -24.2121 GPRESSURE: 569000 14.6412 11.3351 -44.1326 -6.22801 183.126 -20.9717 -58.3335 -31.5453 30.7191 PRESSAVG: 569000 -17.7454 -33.0187 12.7126 -33.0187 25.994 14.0219 12.7126 14.0219 10.8132 GPRESSAVG: 569000 -17.6811 -33.3959 12.3417 -32.9413 25.9195 13.6841 13.2225 13.8111 11.0188 TIMING: 569000 CPU: 1615.62, 0.00258121/step Wall: 1615.62, 0.00258121/step, 3.17704 hours remaining, 208.773438 MB of memory in use. ENERGY: 569000 594.3951 1788.3728 1734.2417 103.0021 -211949.3005 18151.4170 0.0000 0.0000 34658.8403 -154919.0316 300.5794 -189577.8719 -154825.7765 299.7215 41.2843 76.1622 561994.1179 6.3540 6.4191 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 570000 WRITING COORDINATES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART COORDINATES PRESSURE: 570000 -80.6468 -149.742 100.655 -149.743 -7.85959 -53.2615 100.656 -53.2627 -130.05 GPRESSURE: 570000 -101.015 -60.8565 102.572 -192.015 20.944 -102.098 197.752 -12.6877 -60.1439 PRESSAVG: 570000 -32.33 -0.954245 17.999 -0.954269 22.9598 17.6385 17.999 17.6385 -6.25008 GPRESSAVG: 570000 -32.3398 -0.809202 18.204 -0.981908 22.6864 17.6798 17.8721 17.7003 -6.22639 TIMING: 570000 CPU: 1618.24, 0.00262148/step Wall: 1618.24, 0.00262148/step, 3.22588 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: 570000 594.3317 1786.5569 1761.0362 107.0167 -211890.9055 18092.0651 0.0000 0.0000 34626.1729 -154923.7260 300.2961 -189549.8989 -154832.3347 300.3734 -72.8522 -46.7384 563199.0052 -5.2068 -5.2933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 570000 WRITING VELOCITIES TO RESTART FILE AT STEP 570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 571000 -209.086 41.4107 106.497 41.4111 -390.592 91.9146 106.498 91.9149 -266.031 GPRESSURE: 571000 -220.204 66.6567 42.02 19.0495 -298.396 95.5834 33.9504 92.1274 -253.395 PRESSAVG: 571000 24.6669 31.6655 14.1828 31.6655 10.6273 -8.49209 14.1828 -8.49211 -43.2347 GPRESSAVG: 571000 24.5356 31.5992 13.9433 31.3006 10.5946 -9.03604 13.9566 -8.02969 -43.1605 TIMING: 571000 CPU: 1620.8, 0.00256579/step Wall: 1620.8, 0.00256579/step, 3.15663 hours remaining, 208.898438 MB of memory in use. ENERGY: 571000 597.4812 1795.1178 1728.3143 93.8324 -211562.6829 17746.7261 0.0000 0.0000 34618.5204 -154982.6906 300.2298 -189601.2111 -154888.1938 300.0913 -288.5700 -257.3314 564203.1579 -2.6469 -2.6768 PRESSURE: 572000 79.8495 69.4111 -33.2256 69.411 -64.2553 167.64 -33.2264 167.639 -207.439 GPRESSURE: 572000 103.739 -1.39288 -23.3174 -3.19684 -17.977 137 4.13162 130.503 -169.698 PRESSAVG: 572000 6.54849 -1.19724 -49.6288 -1.19727 37.5719 -28.4345 -49.6288 -28.4345 -53.0505 GPRESSAVG: 572000 6.73209 -0.710835 -49.7193 -1.6369 37.9738 -28.3051 -49.622 -28.8214 -53.1963 TIMING: 572000 CPU: 1623.37, 0.00256647/step Wall: 1623.37, 0.00256647/step, 3.15676 hours remaining, 208.898438 MB of memory in use. ENERGY: 572000 593.2488 1820.8617 1731.1130 104.8625 -211678.8954 18075.1477 0.0000 0.0000 34404.7528 -154948.9090 298.3759 -189353.6618 -154846.0295 300.0846 -63.9481 -27.9788 562579.6738 -2.9767 -2.8301 LDB: ============= START OF LOAD BALANCING ============== 1627.4 LDB: ============== END OF LOAD BALANCING =============== 1627.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1627.4 LDB: ============= START OF LOAD BALANCING ============== 1627.66 LDB: Largest compute 5842 load 0.018253 is 15.3% of average load 0.118983 LDB: Average compute 0.001339 is 1.1% of average load 0.118983 LDB: TIME 1627.66 LOAD: AVG 0.118983 MAX 0.167918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.676 MB LDB: TIME 1627.66 LOAD: AVG 0.118983 MAX 0.167918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: TIME 1627.66 LOAD: AVG 0.118983 MAX 0.167918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1627.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1627.67 PRESSURE: 573000 -183.848 48.0038 -52.0293 48.0032 -94.1888 -54.6998 -52.0299 -54.6991 -50.4396 GPRESSURE: 573000 -126.048 25.6059 -112.038 49.7507 -59.2654 -54.6046 32.0106 -4.24412 -23.7716 PRESSAVG: 573000 8.39742 9.3191 6.30844 9.31912 -19.0712 -7.01591 6.30843 -7.01593 14.7308 GPRESSAVG: 573000 8.56422 9.25062 6.27085 9.52341 -19.0765 -6.7792 6.10361 -7.21383 14.8176 TIMING: 573000 CPU: 1625.95, 0.00257868/step Wall: 1625.95, 0.00257868/step, 3.17106 hours remaining, 207.871094 MB of memory in use. ENERGY: 573000 624.8501 1820.4341 1733.4827 104.4772 -212610.2821 18384.0523 0.0000 0.0000 34373.8907 -155569.0949 298.1082 -189942.9855 -155476.5464 299.1674 -109.4920 -69.6950 562795.4340 1.3523 1.4351 PRESSURE: 574000 167.515 -3.93159 26.7524 -3.93341 -152.439 -135.272 26.7532 -135.273 146.974 GPRESSURE: 574000 149.21 -14.6185 47.7572 -70.5548 -76.0866 -81.1292 -24.1826 -206.802 204.824 PRESSAVG: 574000 13.7094 33.9112 -53.4919 33.9112 -15.0826 -5.8435 -53.4919 -5.84359 5.65116 GPRESSAVG: 574000 13.459 33.7907 -52.9965 33.6636 -14.6738 -6.10879 -53.4553 -5.84703 5.42874 TIMING: 574000 CPU: 1628.51, 0.00256461/step Wall: 1628.51, 0.00256461/step, 3.15305 hours remaining, 207.941406 MB of memory in use. ENERGY: 574000 580.0517 1815.9247 1748.2745 98.0379 -212896.7492 18512.9289 0.0000 0.0000 34497.9419 -155643.5896 299.1840 -190141.5316 -155553.3185 298.7608 54.0169 92.6490 561824.4124 1.4260 1.4046 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: 575000 -108.662 -5.05724 149.319 -5.05789 -212.813 -77.5874 149.318 -77.5874 -412.381 GPRESSURE: 575000 -74.0044 -63.8484 104.252 18.825 -202.26 -143.044 138.648 9.94518 -366.225 PRESSAVG: 575000 -24.0233 -4.54856 22.4999 -4.54858 52.4177 -33.3611 22.4999 -33.3611 -35.0078 GPRESSAVG: 575000 -23.9717 -4.67533 21.9515 -4.65345 52.2433 -33.1547 22.5777 -33.3172 -34.9085 TIMING: 575000 CPU: 1631.11, 0.00259275/step Wall: 1631.11, 0.00259275/step, 3.18692 hours remaining, 207.941406 MB of memory in use. ENERGY: 575000 618.0483 1791.1790 1739.8206 98.2574 -212562.2389 18111.4323 0.0000 0.0000 34297.3876 -155906.1137 297.4447 -190203.5014 -155821.5059 297.9732 -244.6186 -214.1630 562142.3755 -2.2045 -2.2123 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 575000 PRESSURE: 576000 199.529 -100.033 91.896 -100.032 78.3779 -276.157 91.8964 -276.156 -217.385 GPRESSURE: 576000 171.268 -39.1553 99.2407 -86.0105 119.67 -198.155 129.405 -274.085 -137.65 PRESSAVG: 576000 -33.6818 -7.05151 27.7846 -7.05149 49.2864 3.54712 27.7846 3.54712 -5.07529 GPRESSAVG: 576000 -33.7231 -7.18042 27.8408 -6.8712 49.3294 3.39429 28.0134 3.75334 -5.01174 TIMING: 576000 CPU: 1633.67, 0.00256144/step Wall: 1633.67, 0.00256144/step, 3.14772 hours remaining, 207.941406 MB of memory in use. ENERGY: 576000 620.7514 1791.0026 1754.1471 105.0024 -212663.8329 18389.5960 0.0000 0.0000 34252.3499 -155750.9834 297.0541 -190003.3333 -155662.9146 298.1029 20.1743 51.0960 561795.6149 3.5098 3.5315 LDB: ============= START OF LOAD BALANCING ============== 1637.69 LDB: ============== END OF LOAD BALANCING =============== 1637.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1637.69 LDB: ============= START OF LOAD BALANCING ============== 1637.95 LDB: Largest compute 5785 load 0.017893 is 15.0% of average load 0.118924 LDB: Average compute 0.001344 is 1.1% of average load 0.118924 LDB: TIME 1637.95 LOAD: AVG 0.118924 MAX 0.166948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.488 MB LDB: TIME 1637.95 LOAD: AVG 0.118924 MAX 0.166948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.488 MB LDB: TIME 1637.95 LOAD: AVG 0.118924 MAX 0.166948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.488 MB LDB: ============== END OF LOAD BALANCING =============== 1637.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1637.96 PRESSURE: 577000 -13.5933 -94.2436 116.952 -94.2419 36.2989 -74.576 116.951 -74.5755 229.385 GPRESSURE: 577000 24.094 -94.5211 89.4148 -127.126 67.6179 36.5052 145.572 -87.7377 257.902 PRESSAVG: 577000 -6.92492 -31.9536 12.7629 -31.9536 14.8168 -19.214 12.7629 -19.214 -11.7444 GPRESSAVG: 577000 -6.83294 -32.0236 12.878 -31.7274 14.7934 -18.8248 12.5911 -19.2504 -12.0222 TIMING: 577000 CPU: 1636.24, 0.0025715/step Wall: 1636.24, 0.0025715/step, 3.15937 hours remaining, 208.515625 MB of memory in use. ENERGY: 577000 633.1045 1792.6318 1739.6231 89.0776 -212988.9795 18481.5983 0.0000 0.0000 34561.6042 -155691.3401 299.7362 -190252.9443 -155600.1434 298.0130 84.0302 116.5381 561414.9816 -1.2842 -1.3539 PRESSURE: 578000 190.253 41.0845 120.981 41.0853 303.313 -86.3736 120.981 -86.3746 276.035 GPRESSURE: 578000 221.539 96.4454 139.457 34.2081 321.497 -119.949 86.5224 -92.1908 331.178 PRESSAVG: 578000 -28.3203 -26.7825 18.2012 -26.7824 -5.4899 5.92909 18.2012 5.92908 31.9604 GPRESSAVG: 578000 -28.3017 -26.6637 18.2826 -27.3697 -5.34862 5.85261 18.5237 6.03868 32.0572 TIMING: 578000 CPU: 1638.8, 0.00255791/step Wall: 1638.8, 0.00255791/step, 3.14197 hours remaining, 208.718750 MB of memory in use. ENERGY: 578000 629.3127 1738.7781 1727.7408 109.9421 -212797.8389 18706.1921 0.0000 0.0000 34255.1635 -155630.7095 297.0785 -189885.8731 -155544.1228 298.2941 256.5337 291.4047 560447.5063 -0.6166 -0.5310 PRESSURE: 579000 -81.558 21.1052 43.397 21.1052 -402.844 -4.76433 43.3963 -4.76501 66.5882 GPRESSURE: 579000 -36.4063 -48.1123 39.0265 54.2348 -346.409 -20.6512 42.6725 65.0778 60.0073 PRESSAVG: 579000 23.5802 16.5101 4.70513 16.5101 -6.37555 5.42596 4.70517 5.42591 -24.9968 GPRESSAVG: 579000 23.9051 16.3239 4.64022 16.7559 -6.75785 5.27737 4.44704 5.24518 -24.8578 TIMING: 579000 CPU: 1641.37, 0.00256829/step Wall: 1641.37, 0.00256829/step, 3.154 hours remaining, 208.718750 MB of memory in use. ENERGY: 579000 608.8992 1871.7092 1739.4817 94.5721 -212603.3633 18415.8993 0.0000 0.0000 34647.2618 -155225.5401 300.4790 -189872.8019 -155139.8600 299.3470 -139.2714 -107.6027 562850.9243 -2.5974 -2.5702 PRESSURE: 580000 -25.6464 -127.02 103.396 -127.02 -76.6317 -209.583 103.395 -209.584 329.088 GPRESSURE: 580000 16.38 -98.18 100.22 -120.613 -44.8481 -192.885 186.797 -210.139 343.74 PRESSAVG: 580000 1.23337 -3.03106 -2.25346 -3.03102 -13.2152 -30.3587 -2.25345 -30.3587 3.52545 GPRESSAVG: 580000 1.16627 -3.18473 -2.19696 -3.21731 -13.0342 -30.4392 -2.22531 -29.9078 3.44708 TIMING: 580000 CPU: 1643.94, 0.00256972/step Wall: 1643.94, 0.00256972/step, 3.15504 hours remaining, 208.718750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 580000 601.2588 1775.2599 1730.3183 116.2903 -212943.3182 18512.4818 0.0000 0.0000 34490.0178 -155717.6913 299.1153 -190207.7091 -155617.6970 299.0267 75.6034 105.0906 562511.3484 -2.8188 -2.8069 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 ============== 1648.54 LDB: ============== END OF LOAD BALANCING =============== 1648.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1648.54 LDB: ============= START OF LOAD BALANCING ============== 1648.8 LDB: Largest compute 5785 load 0.017846 is 15.0% of average load 0.119007 LDB: Average compute 0.001343 is 1.1% of average load 0.119007 LDB: TIME 1648.8 LOAD: AVG 0.119007 MAX 0.169204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.477 MB LDB: TIME 1648.8 LOAD: AVG 0.119007 MAX 0.169204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: TIME 1648.8 LOAD: AVG 0.119007 MAX 0.169204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.68 MB LDB: ============== END OF LOAD BALANCING =============== 1648.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1648.81 PRESSURE: 581000 20.4783 53.523 143.605 53.5227 -194.68 -46.6353 143.605 -46.6345 302.586 GPRESSURE: 581000 55.8473 3.24786 102.603 92.7916 -152.142 -66.6198 179.198 -25.5866 339.614 PRESSAVG: 581000 -4.43768 -2.99751 -8.48286 -2.99751 -14.4764 19.6134 -8.48283 19.6134 12.6307 GPRESSAVG: 581000 -4.56646 -2.9146 -8.82199 -2.7565 -14.4406 19.6288 -8.08439 19.0944 12.8666 TIMING: 581000 CPU: 1647.1, 0.00316285/step Wall: 1647.1, 0.00316285/step, 3.8824 hours remaining, 208.003906 MB of memory in use. ENERGY: 581000 570.5136 1832.0899 1724.2916 104.9112 -212425.6817 18321.9399 0.0000 0.0000 34482.7906 -155389.1451 299.0526 -189871.9356 -155288.3582 298.9063 42.7950 81.1065 560631.3286 -2.0945 -2.0468 PRESSURE: 582000 196.936 -50.8815 12.0523 -50.8814 -11.2815 -106.633 12.0513 -106.634 107.114 GPRESSURE: 582000 272.043 -43.8846 49.6835 33.4438 1.73362 -120.647 53.7606 -113.253 128.159 PRESSAVG: 582000 28.1256 1.03286 28.0273 1.03286 -33.7264 -4.13558 28.0273 -4.1356 6.71322 GPRESSAVG: 582000 28.2496 1.58429 27.7254 1.52332 -33.6525 -4.20427 28.124 -4.37761 6.58692 TIMING: 582000 CPU: 1649.66, 0.00256386/step Wall: 1649.66, 0.00256386/step, 3.14643 hours remaining, 208.203125 MB of memory in use. ENERGY: 582000 593.2973 1819.1764 1720.3469 101.8167 -212781.5377 18452.4496 0.0000 0.0000 34608.4981 -155485.9527 300.1428 -190094.4508 -155392.6041 298.8584 97.5896 133.9788 560492.7505 0.3708 0.3947 PRESSURE: 583000 -312.01 -58.4449 64.5213 -58.4443 2.60087 101.826 64.5212 101.826 -157.55 GPRESSURE: 583000 -258.397 -72.9261 23.6916 -50.9167 27.322 113.13 44.4116 122.713 -138.096 PRESSAVG: 583000 -25.295 6.32791 -4.47697 6.32789 29.8046 12.7029 -4.47696 12.7029 2.78114 GPRESSAVG: 583000 -25.2416 6.11507 -4.55276 5.71645 29.4793 12.2701 -4.85821 13.4895 3.03057 TIMING: 583000 CPU: 1652.23, 0.00256375/step Wall: 1652.23, 0.00256375/step, 3.14558 hours remaining, 208.203125 MB of memory in use. ENERGY: 583000 584.6203 1782.0144 1754.1241 106.1975 -212296.8621 18051.3099 0.0000 0.0000 34505.6805 -155512.9155 299.2512 -190018.5960 -155419.1000 299.2305 -155.6531 -123.0568 562070.3643 2.4303 2.4228 PRESSURE: 584000 -33.2287 -138.648 -50.1101 -138.648 13.5847 -64.8982 -50.1099 -64.8988 -0.453963 GPRESSURE: 584000 66.6065 -84.5659 -92.7024 -127.035 7.35084 -116.745 -112.186 37.1763 6.03838 PRESSAVG: 584000 -16.7665 0.525672 -2.44665 0.525699 24.9662 5.27463 -2.44669 5.27461 -8.94108 GPRESSAVG: 584000 -16.4145 0.212556 -2.6552 0.695207 25.1045 6.09918 -2.29815 4.83517 -9.05769 TIMING: 584000 CPU: 1654.79, 0.00256589/step Wall: 1654.79, 0.00256589/step, 3.14749 hours remaining, 208.203125 MB of memory in use. ENERGY: 584000 602.4197 1769.1025 1729.0286 103.8091 -212889.6383 18459.1028 0.0000 0.0000 34456.9270 -155769.2485 298.8283 -190226.1756 -155676.4366 298.2336 -6.6993 26.6652 561393.4028 -0.2471 -0.1225 LDB: ============= START OF LOAD BALANCING ============== 1658.82 LDB: ============== END OF LOAD BALANCING =============== 1658.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1658.82 LDB: ============= START OF LOAD BALANCING ============== 1659.08 LDB: Largest compute 5785 load 0.018540 is 15.6% of average load 0.118968 LDB: Average compute 0.001338 is 1.1% of average load 0.118968 LDB: TIME 1659.08 LOAD: AVG 0.118968 MAX 0.169109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.102 MB LDB: TIME 1659.08 LOAD: AVG 0.118968 MAX 0.169109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: TIME 1659.08 LOAD: AVG 0.118968 MAX 0.169109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.305 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1659.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1659.09 PRESSURE: 585000 -102.647 58.2428 -6.54786 58.2439 22.5138 133.352 -6.5473 133.353 -198.975 GPRESSURE: 585000 -87.4412 67.49 53.7382 26.9879 56.7599 166.446 -13.3292 140.655 -152.85 PRESSAVG: 585000 -31.3294 -11.6874 -1.28279 -11.6874 35.4204 16.1381 -1.28279 16.138 -5.05954 GPRESSAVG: 585000 -31.4799 -11.7785 -1.18237 -11.7029 35.5218 16.0223 -1.28277 16.0849 -4.92811 TIMING: 585000 CPU: 1657.37, 0.00258095/step Wall: 1657.37, 0.00258095/step, 3.16525 hours remaining, 207.542969 MB of memory in use. ENERGY: 585000 579.4457 1777.6577 1730.3089 94.5868 -212328.9390 18190.4732 0.0000 0.0000 34325.4426 -155631.0241 297.6880 -189956.4666 -155544.7941 298.5967 -93.0361 -61.1770 561619.1047 -0.3228 -0.2954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 585000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 585000 WRITING COORDINATES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 586000 -58.2777 -41.6572 52.2926 -41.6574 251.629 15.2418 52.2923 15.2422 -155.602 GPRESSURE: 586000 -43.5827 -43.3197 -33.5894 -70.382 292.313 114.02 124.086 -48.0062 -103.51 PRESSAVG: 586000 -8.24797 -22.4837 21.3018 -22.4837 3.60089 24.4174 21.3018 24.4174 -9.62462 GPRESSAVG: 586000 -8.05241 -21.9126 21.4318 -22.6107 3.30825 24.3796 21.4765 24.023 -9.85367 TIMING: 586000 CPU: 1660.02, 0.00264581/step Wall: 1660.02, 0.00264581/step, 3.24406 hours remaining, 207.667969 MB of memory in use. ENERGY: 586000 569.8385 1794.3041 1742.4398 100.7187 -212241.3181 18152.0981 0.0000 0.0000 34407.0823 -155474.8367 298.3961 -189881.9190 -155382.3011 298.3199 12.5830 48.4068 560762.1344 -4.7572 -4.8659 PRESSURE: 587000 41.1069 203.531 -2.28509 203.532 109.683 133.765 -2.28512 133.766 -246.194 GPRESSURE: 587000 43.3636 156.173 -31.6089 205.744 172.115 101.908 -28.4666 70.5896 -220.621 PRESSAVG: 587000 -18.9771 13.6203 10.2866 13.6202 -18.0258 15.1822 10.2866 15.1822 29.3314 GPRESSAVG: 587000 -19.0339 13.4341 10.2725 13.7515 -17.8617 14.8735 10.0475 15.5329 29.2619 TIMING: 587000 CPU: 1662.59, 0.0025664/step Wall: 1662.59, 0.0025664/step, 3.14598 hours remaining, 207.667969 MB of memory in use. ENERGY: 587000 600.8508 1775.4273 1742.3801 99.8641 -211961.2193 18090.8726 0.0000 0.0000 34301.8768 -155349.9476 297.4837 -189651.8244 -155262.4649 298.8033 -31.8014 -1.7140 561869.1464 -2.5571 -2.5446 PRESSURE: 588000 18.6807 131.749 54.0578 131.749 -85.8835 -15.904 54.0576 -15.9035 -163.029 GPRESSURE: 588000 76.1467 134.261 72.5845 185.155 -77.7089 57.8054 57.7668 -2.66867 -122.968 PRESSAVG: 588000 19.9379 -3.88977 -7.24739 -3.88973 24.8071 -1.54689 -7.24735 -1.5469 -37.5539 GPRESSAVG: 588000 20.0303 -4.23171 -7.42495 -3.4379 24.8518 -1.33762 -6.88183 -1.4772 -37.5297 TIMING: 588000 CPU: 1665.15, 0.00256313/step Wall: 1665.15, 0.00256313/step, 3.14126 hours remaining, 207.667969 MB of memory in use. ENERGY: 588000 612.1074 1739.7868 1734.5455 108.6479 -211713.6530 17940.4615 0.0000 0.0000 34591.4667 -154986.6373 299.9951 -189578.1040 -154899.2507 299.4942 -76.7438 -41.5102 560551.5018 2.3970 2.4508 LDB: ============= START OF LOAD BALANCING ============== 1669.17 LDB: ============== END OF LOAD BALANCING =============== 1669.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1669.18 LDB: ============= START OF LOAD BALANCING ============== 1669.43 LDB: Largest compute 5842 load 0.016683 is 14.0% of average load 0.118943 LDB: Average compute 0.001348 is 1.1% of average load 0.118943 LDB: TIME 1669.44 LOAD: AVG 0.118943 MAX 0.166429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.801 MB LDB: TIME 1669.44 LOAD: AVG 0.118943 MAX 0.166429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.004 MB LDB: TIME 1669.44 LOAD: AVG 0.118943 MAX 0.166429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1669.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1669.44 PRESSURE: 589000 -80.8754 136.544 13.2603 136.543 -209.103 -221.354 13.2608 -221.356 -34.4588 GPRESSURE: 589000 -94.2986 92.512 86.8943 150.762 -177.829 -217.973 -63.335 -241.579 51.1126 PRESSAVG: 589000 -4.12148 7.34592 -24.9778 7.34594 27.0548 11.5702 -24.9779 11.5702 -4.84113 GPRESSAVG: 589000 -3.91233 7.19032 -25.2063 6.76297 26.7264 12.0134 -24.5482 11.5028 -4.82405 TIMING: 589000 CPU: 1667.72, 0.00257387/step Wall: 1667.72, 0.00257387/step, 3.1537 hours remaining, 207.542969 MB of memory in use. ENERGY: 589000 571.6768 1834.1319 1759.5946 96.4694 -211589.2361 17818.5252 0.0000 0.0000 34530.2259 -154978.6123 299.4640 -189508.8381 -154880.6579 300.0592 -108.1459 -73.6717 562581.9022 6.0307 5.9967 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: 590000 -103.946 -120.684 18.9269 -120.684 -202.741 -126.812 18.9255 -126.811 -11.175 GPRESSURE: 590000 -62.5361 -101.208 56.7171 -171.303 -142.377 -179.329 -26.532 -35.733 -21.0768 PRESSAVG: 590000 9.34155 18.6097 -8.38091 18.6097 -16.4057 8.42406 -8.38093 8.42404 5.62754 GPRESSAVG: 590000 9.03558 18.8714 -7.82764 18.7229 -16.2426 8.1172 -8.80467 8.59551 5.6382 TIMING: 590000 CPU: 1670.44, 0.00271322/step Wall: 1670.44, 0.00271322/step, 3.3237 hours remaining, 207.746094 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: 590000 619.5324 1814.6600 1741.4501 100.5937 -211846.0175 18000.0184 0.0000 0.0000 34268.9433 -155300.8195 297.1980 -189569.7628 -155206.5981 300.1034 -105.9540 -75.3299 562635.3705 -0.4789 -0.5229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 590000 PRESSURE: 591000 -105.18 50.2038 -99.1104 50.2031 -82.7435 -69.9781 -99.1105 -69.9784 71.8416 GPRESSURE: 591000 -23.4444 -1.29295 -35.4231 24.8948 -3.74719 -121.262 -197.025 -73.1005 23.5144 PRESSAVG: 591000 -10.1109 2.38936 -18.6286 2.38936 -10.6308 -6.86871 -18.6286 -6.86876 28.2961 GPRESSAVG: 591000 -9.90144 2.64449 -19.3649 2.34246 -10.9069 -6.81124 -18.2613 -7.01886 28.3555 TIMING: 591000 CPU: 1673.03, 0.00259847/step Wall: 1673.03, 0.00259847/step, 3.1824 hours remaining, 207.746094 MB of memory in use. ENERGY: 591000 601.3127 1774.1333 1732.4375 105.8155 -212409.1301 18147.0028 0.0000 0.0000 34429.4919 -155618.9363 298.5904 -190048.4282 -155523.2686 299.2599 -38.6940 -1.2257 560774.2880 2.5181 2.5157 PRESSURE: 592000 -157.608 57.5433 81.0589 57.5421 131.247 164.276 81.0589 164.277 136.048 GPRESSURE: 592000 -110.196 4.12763 104.62 129.353 160.477 178.114 -2.81222 159.402 168.956 PRESSAVG: 592000 -13.2589 -6.01453 4.95462 -6.01451 -2.03637 -11.8239 4.95465 -11.8239 4.04271 GPRESSAVG: 592000 -13.3963 -6.27039 5.4213 -5.82542 -2.09401 -11.4931 4.63625 -12.2568 4.02131 TIMING: 592000 CPU: 1675.6, 0.00256404/step Wall: 1675.6, 0.00256404/step, 3.13952 hours remaining, 207.746094 MB of memory in use. ENERGY: 592000 605.8884 1845.5587 1709.7121 87.3127 -212608.2777 18474.0251 0.0000 0.0000 34346.8605 -155538.9203 297.8738 -189885.7807 -155447.9387 298.6363 36.5624 73.0790 561433.8597 -3.7509 -3.8230 LDB: ============= START OF LOAD BALANCING ============== 1679.63 LDB: ============== END OF LOAD BALANCING =============== 1679.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1679.63 LDB: ============= START OF LOAD BALANCING ============== 1679.89 LDB: Largest compute 5841 load 0.016408 is 13.8% of average load 0.118990 LDB: Average compute 0.001342 is 1.1% of average load 0.118990 LDB: TIME 1679.89 LOAD: AVG 0.11899 MAX 0.167251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.859 MB LDB: TIME 1679.89 LOAD: AVG 0.11899 MAX 0.167251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: TIME 1679.89 LOAD: AVG 0.11899 MAX 0.167251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: ============== END OF LOAD BALANCING =============== 1679.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1679.9 PRESSURE: 593000 -62.8379 -36.3246 81.3877 -36.3249 -122.819 43.6594 81.3875 43.6599 15.0126 GPRESSURE: 593000 -19.0439 -14.8847 57.5954 -72.5282 -58.1625 29.3819 10.6892 70.1186 8.66841 PRESSAVG: 593000 -6.94442 -12.4795 14.4338 -12.4794 8.64449 8.98344 14.4338 8.98348 8.68679 GPRESSAVG: 593000 -7.19276 -12.2539 14.1237 -12.4398 8.83493 8.14474 14.7414 9.25432 8.78984 TIMING: 593000 CPU: 1678.19, 0.00258885/step Wall: 1678.19, 0.00258885/step, 3.16918 hours remaining, 208.066406 MB of memory in use. ENERGY: 593000 609.0560 1745.0952 1720.0905 98.0290 -212363.1970 18105.3459 0.0000 0.0000 34522.9238 -155562.6565 299.4007 -190085.5803 -155460.2886 298.2755 -56.8814 -22.8460 560922.5951 3.4623 3.4773 PRESSURE: 594000 82.089 -176.6 -101.044 -176.599 60.5537 97.8698 -101.045 97.8683 78.5334 GPRESSURE: 594000 72.723 -134.312 -73.6274 -221.396 140.404 61.1704 -91.8814 133.016 124.32 PRESSAVG: 594000 -21.085 -1.1082 12.6417 -1.10816 11.4365 25.0889 12.6417 25.0889 10.9153 GPRESSAVG: 594000 -20.8705 -1.53763 12.4198 -1.03054 11.2341 25.4339 12.3455 24.8726 10.9584 TIMING: 594000 CPU: 1680.75, 0.00256446/step Wall: 1680.75, 0.00256446/step, 3.13862 hours remaining, 208.066406 MB of memory in use. ENERGY: 594000 600.6027 1760.2016 1723.6802 91.1793 -213075.9876 18505.9058 0.0000 0.0000 34547.5205 -155846.8975 299.6140 -190394.4179 -155756.5432 298.4313 73.7253 112.4826 561394.4284 0.4223 0.4407 PRESSURE: 595000 145.371 99.7146 -133.618 99.7142 78.8482 10.2987 -133.618 10.2981 -23.8933 GPRESSURE: 595000 150.27 110.43 -146.846 132.107 50.9576 91.334 -139.816 16.1689 83.9763 PRESSAVG: 595000 22.6124 -12.8949 -3.28106 -12.8949 -2.96303 14.0539 -3.28108 14.054 -32.9397 GPRESSAVG: 595000 22.6765 -12.5515 -3.17406 -12.6768 -3.04936 14.2515 -2.9466 14.1448 -32.9247 TIMING: 595000 CPU: 1683.33, 0.00257566/step Wall: 1683.33, 0.00257566/step, 3.15161 hours remaining, 208.066406 MB of memory in use. ENERGY: 595000 589.6942 1832.4526 1739.0414 113.0116 -212674.3598 18316.4930 0.0000 0.0000 34271.7101 -155811.9569 297.2220 -190083.6670 -155729.2232 297.4619 66.7754 95.0678 560233.2693 -4.4301 -4.4325 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 -139.426 -6.38624 -19.1799 -6.38493 -121.656 -118.6 -19.1803 -118.601 -125.257 GPRESSURE: 596000 -131.882 2.14619 -13.0293 20.3353 -58.2728 -160.271 -60.8993 -95.5696 -85.1684 PRESSAVG: 596000 2.55153 -17.7534 40.9453 -17.7534 35.5374 -9.7988 40.9453 -9.79875 -34.7361 GPRESSAVG: 596000 2.58699 -18.3094 41.1647 -17.5239 35.492 -9.64033 40.9171 -9.77157 -34.7747 TIMING: 596000 CPU: 1685.96, 0.0026363/step Wall: 1685.96, 0.0026363/step, 3.22507 hours remaining, 208.066406 MB of memory in use. ENERGY: 596000 637.4609 1802.0145 1734.4686 94.4338 -212289.0637 18032.2343 0.0000 0.0000 34428.5394 -155559.9122 298.5821 -189988.4516 -155465.8463 298.3159 -128.7796 -91.7745 560815.3757 1.1176 1.1014 LDB: ============= START OF LOAD BALANCING ============== 1689.99 LDB: ============== END OF LOAD BALANCING =============== 1689.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1689.99 LDB: ============= START OF LOAD BALANCING ============== 1690.25 LDB: Largest compute 5842 load 0.017421 is 14.7% of average load 0.118893 LDB: Average compute 0.001341 is 1.1% of average load 0.118893 LDB: TIME 1690.26 LOAD: AVG 0.118893 MAX 0.166066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.934 MB LDB: TIME 1690.26 LOAD: AVG 0.118893 MAX 0.166066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 1690.26 LOAD: AVG 0.118893 MAX 0.166066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: ============== END OF LOAD BALANCING =============== 1690.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1690.26 PRESSURE: 597000 188.889 -254.009 -34.6197 -254.008 29.6206 -9.80746 -34.6199 -9.8069 -69.7227 GPRESSURE: 597000 220.101 -193.668 -45.8373 -198.344 80.3265 34.9989 -18.7674 -52.2344 -48.528 PRESSAVG: 597000 44.7938 -30.2546 8.43004 -30.2546 -32.1392 -10.4859 8.43004 -10.4859 -12.3793 GPRESSAVG: 597000 44.6067 -30.2141 8.1712 -30.1932 -32.2123 -10.4472 8.57766 -10.3642 -12.3534 TIMING: 597000 CPU: 1688.55, 0.0025893/step Wall: 1688.55, 0.0025893/step, 3.16686 hours remaining, 206.773438 MB of memory in use. ENERGY: 597000 575.7909 1830.9228 1749.1812 110.5973 -213138.8601 18499.5193 0.0000 0.0000 34574.9087 -155797.9398 299.8515 -190372.8485 -155699.6962 298.3421 49.5956 83.9666 561664.2797 0.0917 0.0137 PRESSURE: 598000 -90.4276 -36.9585 -174.775 -36.9592 -266.488 57.1574 -174.774 57.1574 -378.337 GPRESSURE: 598000 -76.9479 -47.9379 -84.28 -18.3473 -211.328 44.5733 -128.619 0.156277 -341.045 PRESSAVG: 598000 27.754 17.2448 -21.2549 17.2448 -5.5661 -9.2708 -21.2549 -9.27077 -18.9148 GPRESSAVG: 598000 27.7012 17.4846 -21.2614 17.1522 -5.40484 -9.1867 -21.6353 -9.31976 -18.9354 TIMING: 598000 CPU: 1691.12, 0.00256355/step Wall: 1691.12, 0.00256355/step, 3.13465 hours remaining, 206.976562 MB of memory in use. ENERGY: 598000 612.5103 1797.7077 1715.3155 87.4005 -211943.1023 17815.7386 0.0000 0.0000 34594.2074 -155320.2222 300.0189 -189914.4296 -155223.6538 298.7749 -245.0840 -209.7737 560455.9766 1.0910 1.1203 PRESSURE: 599000 11.2117 47.1084 18.855 47.109 -82.4114 -151.18 18.8555 -151.18 -63.7933 GPRESSURE: 599000 58.3701 41.6146 41.06 36.0244 -37.1637 -149.647 37.1612 -196.453 -68.4095 PRESSAVG: 599000 -9.41511 -43.048 -20.9049 -43.048 30.8068 18.5433 -20.905 18.5433 -23.1461 GPRESSAVG: 599000 -9.78172 -43.1371 -21.215 -43.3763 30.9132 18.6301 -20.8807 18.3802 -23.04 TIMING: 599000 CPU: 1693.68, 0.00256275/step Wall: 1693.68, 0.00256275/step, 3.13296 hours remaining, 206.976562 MB of memory in use. ENERGY: 599000 612.5853 1835.3279 1715.7173 89.0336 -212395.6170 18276.3912 0.0000 0.0000 34231.5708 -155634.9909 296.8739 -189866.5617 -155550.9340 298.8278 -44.9976 -15.7343 560168.3645 -0.5848 -0.6362 WRITING VELOCITIES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 600000 WRITING COORDINATES TO RESTART FILE AT STEP 600000 FINISHED WRITING RESTART COORDINATES PRESSURE: 600000 235.745 -31.4699 -238.748 -31.4715 52.4622 41.8182 -238.748 41.8181 77.6628 GPRESSURE: 600000 260.527 -103.023 -228.512 -34.4826 59.5022 98.9368 -185.779 -27.1779 153.917 PRESSAVG: 600000 -8.11852 14.7615 -13.171 14.7615 3.92117 4.43155 -13.171 4.43157 8.32246 GPRESSAVG: 600000 -7.82382 14.8911 -12.8852 15.1968 3.85496 3.79659 -13.1679 4.40104 8.16168 TIMING: 600000 CPU: 1696.36, 0.00268059/step Wall: 1696.36, 0.00268059/step, 3.27628 hours remaining, 206.976562 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: 600000 582.2936 1786.5371 1717.3558 93.8965 -212665.4267 18321.3956 0.0000 0.0000 34485.2209 -155678.7271 299.0737 -190163.9481 -155589.2411 298.7215 121.9568 157.9820 558478.3656 1.3750 1.3976 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 600000 LDB: ============= START OF LOAD BALANCING ============== 1700.39 LDB: ============== END OF LOAD BALANCING =============== 1700.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1700.39 LDB: ============= START OF LOAD BALANCING ============== 1700.65 LDB: Largest compute 5841 load 0.018256 is 15.4% of average load 0.118883 LDB: Average compute 0.001352 is 1.1% of average load 0.118883 LDB: TIME 1700.65 LOAD: AVG 0.118883 MAX 0.16679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.547 MB LDB: TIME 1700.65 LOAD: AVG 0.118883 MAX 0.16679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: TIME 1700.65 LOAD: AVG 0.118883 MAX 0.16679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1700.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1700.66 PRESSURE: 601000 113.093 -137.759 78.3385 -137.759 47.9044 -84.1401 78.3383 -84.1423 37.1095 GPRESSURE: 601000 156.555 -190.306 23.4913 -153.789 115.846 -61.5903 166.08 -90.0483 19.1108 PRESSAVG: 601000 -4.09618 27.9075 -3.28871 27.9075 3.13216 10.2429 -3.28872 10.2429 7.51155 GPRESSAVG: 601000 -4.22943 27.6899 -3.15268 28.1724 2.9201 10.3877 -3.36565 10.2057 7.85561 TIMING: 601000 CPU: 1698.95, 0.00258577/step Wall: 1698.95, 0.00258577/step, 3.15966 hours remaining, 207.234375 MB of memory in use. ENERGY: 601000 596.8740 1737.6096 1737.7689 100.9927 -212131.3669 18210.8304 0.0000 0.0000 34277.7800 -155469.5113 297.2747 -189747.2913 -155381.8908 298.9596 66.0358 97.1704 561149.3591 2.1825 2.1821 PRESSURE: 602000 -173.461 -84.4126 124.984 -84.4106 -278.535 124.279 124.984 124.278 51.0168 GPRESSURE: 602000 -153.171 -126.343 147.172 -3.07054 -197.938 122.707 83.1694 137.792 50.9357 PRESSAVG: 602000 -11.1063 17.3691 7.52562 17.369 13.2082 -12.3548 7.52562 -12.3548 12.2313 GPRESSAVG: 602000 -11.162 17.4962 7.43558 17.381 13.4012 -12.3735 7.82852 -12.5674 11.92 TIMING: 602000 CPU: 1701.52, 0.00257264/step Wall: 1701.52, 0.00257264/step, 3.14291 hours remaining, 207.437500 MB of memory in use. ENERGY: 602000 637.0075 1751.7283 1729.0146 112.8730 -212189.3000 18183.4652 0.0000 0.0000 34605.2004 -155170.0110 300.1142 -189775.2114 -155072.6360 299.8025 -133.6599 -100.0579 561685.6652 4.7777 4.7197 PRESSURE: 603000 -15.2646 34.9233 70.2762 34.9227 -54.5155 -63.7293 70.2767 -63.7289 92.0771 GPRESSURE: 603000 -7.57692 127.15 118.085 -56.3231 -28.3711 -7.88728 -8.54784 -130.956 155.662 PRESSAVG: 603000 12.0965 39.4694 33.5425 39.4694 6.36962 -15.6564 33.5425 -15.6565 -10.4166 GPRESSAVG: 603000 12.0834 39.6536 33.6662 39.1527 6.03048 -16.105 33.6917 -15.5097 -10.2051 TIMING: 603000 CPU: 1704.09, 0.00256791/step Wall: 1704.09, 0.00256791/step, 3.13641 hours remaining, 207.437500 MB of memory in use. ENERGY: 603000 615.2227 1801.8303 1723.6326 108.2739 -211998.4221 18043.2355 0.0000 0.0000 34409.1736 -155297.0536 298.4142 -189706.2272 -155201.7908 299.7565 7.4323 39.9046 561122.7965 2.6832 2.6363 PRESSURE: 604000 242.87 220.397 205.422 220.396 78.2786 -12.4717 205.422 -12.4705 20.3914 GPRESSURE: 604000 292.82 160.79 173.676 223.888 94.313 -23.2884 170.235 -20.1802 40.0505 PRESSAVG: 604000 34.9087 -4.37675 41.0638 -4.37676 -36.2115 -4.5769 41.0638 -4.57689 -1.95184 GPRESSAVG: 604000 34.4747 -4.31541 41.2441 -4.23829 -35.928 -4.31326 40.9837 -4.41245 -1.91874 TIMING: 604000 CPU: 1706.65, 0.00256801/step Wall: 1706.65, 0.00256801/step, 3.13582 hours remaining, 207.437500 MB of memory in use. ENERGY: 604000 611.8206 1771.6754 1743.1423 83.4822 -212500.3039 18505.8417 0.0000 0.0000 34478.6259 -155305.7158 299.0165 -189784.3417 -155218.8218 299.5321 113.8468 142.3946 561203.4725 -1.0849 -1.1240 LDB: ============= START OF LOAD BALANCING ============== 1710.68 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1710.68 LDB: =============== DONE WITH MIGRATION ================ 1710.68 LDB: ============= START OF LOAD BALANCING ============== 1710.94 LDB: Largest compute 5785 load 0.016835 is 14.2% of average load 0.118950 LDB: Average compute 0.001351 is 1.1% of average load 0.118950 LDB: TIME 1710.94 LOAD: AVG 0.11895 MAX 0.164048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 1710.94 LOAD: AVG 0.11895 MAX 0.164048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: TIME 1710.94 LOAD: AVG 0.11895 MAX 0.164048 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.762 MB LDB: ============== END OF LOAD BALANCING =============== 1710.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1710.95 PRESSURE: 605000 -55.6092 -148.767 212.724 -148.768 201.247 -100.583 212.724 -100.586 -71.3431 GPRESSURE: 605000 -69.9733 -146.94 174.02 -122.396 197.943 -73.7078 191.68 -27.9699 57.0803 PRESSAVG: 605000 -41.4219 -19.882 36.2233 -19.8819 30.1636 -1.48056 36.2234 -1.4806 -3.94287 GPRESSAVG: 605000 -40.9993 -19.8516 36.3983 -20.0547 29.9621 -1.2257 36.065 -1.7582 -4.02748 TIMING: 605000 CPU: 1709.24, 0.00258735/step Wall: 1709.24, 0.00258735/step, 3.15872 hours remaining, 209.289062 MB of memory in use. ENERGY: 605000 590.6224 1837.4888 1727.7477 103.5176 -212210.9379 18254.5778 0.0000 0.0000 34428.1019 -155268.8817 298.5784 -189696.9837 -155171.8748 299.1119 24.7648 61.6832 562393.5001 -5.0670 -5.0216 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 26.5352 13.3315 -36.5442 13.3311 69.2171 -58.2585 -36.5439 -58.2579 109.833 GPRESSURE: 606000 63.0419 12.6151 -115.576 -45.587 103.214 -7.11507 -96.4952 58.4567 130.911 PRESSAVG: 606000 -9.72884 -5.16851 10.2806 -5.16852 -8.24587 0.598347 10.2806 0.59833 32.2385 GPRESSAVG: 606000 -9.84962 -5.12703 9.59736 -5.07995 -8.26821 1.0457 10.5947 0.614468 32.3241 TIMING: 606000 CPU: 1711.87, 0.00263035/step Wall: 1711.87, 0.00263035/step, 3.21048 hours remaining, 209.558594 MB of memory in use. ENERGY: 606000 612.5671 1764.7206 1740.4668 109.9241 -212445.3993 18268.8287 0.0000 0.0000 34559.0514 -155389.8406 299.7140 -189948.8920 -155299.6685 299.6199 68.5283 99.0553 559724.2439 4.7546 4.7354 PRESSURE: 607000 114.262 -19.6613 0.944316 -19.6606 -5.1439 -63.6727 0.945234 -63.673 -69.4916 GPRESSURE: 607000 139.295 112.693 -35.2882 -82.7013 18.4119 -88.3343 74.2993 -27.5094 -22.3077 PRESSAVG: 607000 -5.36997 -20.3336 5.52331 -20.3335 3.6115 -17.9208 5.52333 -17.9208 20.0763 GPRESSAVG: 607000 -5.09936 -20.8038 5.94205 -20.2689 3.6787 -18.2447 5.49869 -18.0417 19.8239 TIMING: 607000 CPU: 1714.44, 0.00257074/step Wall: 1714.44, 0.00257074/step, 3.13701 hours remaining, 209.558594 MB of memory in use. ENERGY: 607000 596.6464 1767.6065 1744.6492 101.2236 -212362.3075 18288.5738 0.0000 0.0000 34536.7373 -155326.8707 299.5205 -189863.6079 -155229.2544 299.7866 13.2087 45.1332 562496.6366 6.1060 6.1344 PRESSURE: 608000 -60.9124 -56.8477 54.4247 -56.8489 0.87377 84.117 54.4249 84.1177 10.5658 GPRESSURE: 608000 -78.9958 -80.8454 42.926 -67.292 119.304 69.2367 12.7372 216.013 9.36893 PRESSAVG: 608000 -25.5792 -8.80121 9.93221 -8.8012 15.6927 -18.9547 9.93224 -18.9547 33.6004 GPRESSAVG: 608000 -25.8678 -8.38319 10.1247 -8.68743 16.0773 -19.0264 9.89029 -18.8339 33.659 TIMING: 608000 CPU: 1717.02, 0.00257389/step Wall: 1717.02, 0.00257389/step, 3.14015 hours remaining, 209.558594 MB of memory in use. ENERGY: 608000 572.6741 1831.2720 1766.5275 106.8354 -211989.0733 18236.5752 0.0000 0.0000 34297.2274 -155177.9616 297.4433 -189475.1890 -155088.6249 299.4946 -16.4910 16.5590 563627.9708 7.9046 7.9561 LDB: ============= START OF LOAD BALANCING ============== 1721.04 LDB: ============== END OF LOAD BALANCING =============== 1721.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1721.04 LDB: ============= START OF LOAD BALANCING ============== 1721.3 LDB: Largest compute 5841 load 0.018007 is 15.1% of average load 0.118903 LDB: Average compute 0.001343 is 1.1% of average load 0.118903 LDB: TIME 1721.3 LOAD: AVG 0.118903 MAX 0.166512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.816 MB LDB: TIME 1721.3 LOAD: AVG 0.118903 MAX 0.166512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 1721.3 LOAD: AVG 0.118903 MAX 0.166512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: ============== END OF LOAD BALANCING =============== 1721.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1721.31 PRESSURE: 609000 -107.502 -47.0124 54.4783 -47.0122 -324.949 -129.855 54.4774 -129.856 -103.262 GPRESSURE: 609000 -74.8431 -45.8882 82.4793 -90.665 -240.448 -152.028 58.7651 -162.774 -124.636 PRESSAVG: 609000 -32.8933 0.049917 -9.65825 0.0498867 -21.3482 14.3045 -9.65826 14.3045 42.6341 GPRESSAVG: 609000 -32.8239 -0.2708 -9.4909 -0.288689 -21.2846 14.2951 -9.74343 14.2675 42.4391 TIMING: 609000 CPU: 1719.6, 0.00258189/step Wall: 1719.6, 0.00258189/step, 3.14919 hours remaining, 207.617188 MB of memory in use. ENERGY: 609000 609.4465 1803.1441 1719.8444 91.1673 -212065.9420 18055.0858 0.0000 0.0000 34718.3808 -155068.8731 301.0958 -189787.2539 -154972.5026 300.0333 -178.5707 -146.6425 561969.7793 -3.8691 -3.8898 PRESSURE: 610000 -101.551 9.65032 -11.9592 9.65026 -203.839 -46.5314 -11.9593 -46.5303 -47.3667 GPRESSURE: 610000 -71.412 5.45425 -32.9 47.4141 -182.277 -54.6835 32.7929 -91.2658 -2.7089 PRESSAVG: 610000 -9.18628 16.6464 14.7358 16.6464 -1.05986 32.3685 14.7358 32.3686 3.76286 GPRESSAVG: 610000 -9.25153 16.969 14.8158 16.8203 -1.04371 31.9524 14.8495 32.3747 3.54587 TIMING: 610000 CPU: 1722.16, 0.00256505/step Wall: 1722.16, 0.00256505/step, 3.12794 hours remaining, 207.617188 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: 610000 612.7986 1771.2881 1779.7705 105.9495 -211895.1651 18061.8084 0.0000 0.0000 34433.7137 -155129.8363 298.6270 -189563.5501 -155041.6382 299.2351 -117.5853 -85.4660 562800.2500 -2.1611 -2.2498 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 -164.835 -154.301 37.9344 -154.301 -192.228 -81.9907 37.9339 -81.9907 -257.187 GPRESSURE: 611000 -142.316 -94.3841 97.3108 -145.188 -183.479 -89.2523 -7.25458 -89.9023 -186.708 PRESSAVG: 611000 10.1567 5.46204 -2.26641 5.46201 -30.8331 30.8286 -2.26641 30.8286 25.1601 GPRESSAVG: 611000 10.1465 5.31763 -2.04 5.4011 -30.9908 30.9925 -2.5566 30.8036 25.2342 TIMING: 611000 CPU: 1724.76, 0.00259271/step Wall: 1724.76, 0.00259271/step, 3.16095 hours remaining, 207.742188 MB of memory in use. ENERGY: 611000 584.1308 1820.1897 1735.7393 108.5399 -212097.8877 17842.4355 0.0000 0.0000 34622.7614 -155384.0910 300.2665 -190006.8525 -155289.2078 299.4844 -204.7500 -170.8341 562091.3762 1.4946 1.4633 PRESSURE: 612000 156.009 91.754 82.3013 91.7545 -4.31429 91.3788 82.3011 91.3794 182.366 GPRESSURE: 612000 128.769 101.092 37.5629 95.4015 78.8782 69.8142 44.318 -17.8062 224.303 PRESSAVG: 612000 28.0267 -21.0484 11.0995 -21.0484 5.28685 -34.5228 11.0995 -34.5228 -8.42871 GPRESSAVG: 612000 27.7501 -20.8969 10.4028 -20.633 5.57858 -34.4793 11.1208 -34.5055 -8.32822 TIMING: 612000 CPU: 1727.33, 0.00257084/step Wall: 1727.33, 0.00257084/step, 3.13357 hours remaining, 207.742188 MB of memory in use. ENERGY: 612000 567.3503 1773.0286 1737.9805 103.3975 -212750.7591 18532.8589 0.0000 0.0000 34479.2486 -155556.8947 299.0219 -190036.1433 -155461.6487 299.5175 111.3536 143.9833 561084.6203 8.2949 8.3335 LDB: ============= START OF LOAD BALANCING ============== 1731.35 LDB: ============== END OF LOAD BALANCING =============== 1731.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1731.35 LDB: ============= START OF LOAD BALANCING ============== 1731.61 LDB: Largest compute 5785 load 0.017940 is 15.1% of average load 0.118967 LDB: Average compute 0.001349 is 1.1% of average load 0.118967 LDB: TIME 1731.62 LOAD: AVG 0.118967 MAX 0.164196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.785 MB LDB: TIME 1731.62 LOAD: AVG 0.118967 MAX 0.164196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.785 MB LDB: TIME 1731.62 LOAD: AVG 0.118967 MAX 0.164196 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1731.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1731.62 PRESSURE: 613000 234.291 -27.429 17.1645 -27.4276 129.175 -17.1259 17.1653 -17.1249 20.5242 GPRESSURE: 613000 257.134 -73.5029 35.4553 -7.22502 188.2 73.0783 -42.3457 79.143 32.5661 PRESSAVG: 613000 -14.1718 -4.85485 43.7258 -4.85481 21.4226 -28.3589 43.7258 -28.3589 -9.89685 GPRESSAVG: 613000 -14.22 -4.94596 44.1946 -4.93009 21.6019 -28.2243 44.0817 -28.4309 -10.2019 TIMING: 613000 CPU: 1729.91, 0.00258217/step Wall: 1729.91, 0.00258217/step, 3.14666 hours remaining, 207.746094 MB of memory in use. ENERGY: 613000 593.5586 1769.5582 1713.4322 95.5425 -212134.0354 18414.5495 0.0000 0.0000 34599.5048 -154947.8895 300.0648 -189547.3943 -154853.1428 298.8528 127.9968 159.3001 561748.9060 -0.8820 -0.9400 PRESSURE: 614000 26.1834 104.913 27.7014 104.913 -329.846 157.581 27.7013 157.582 49.0251 GPRESSURE: 614000 10.9547 128.504 59.1742 216.371 -292.336 194.543 88.8549 209.338 133.768 PRESSAVG: 614000 -36.7917 12.4109 24.1384 12.4109 20.4054 6.45423 24.1384 6.45428 17.9724 GPRESSAVG: 614000 -36.265 12.201 24.1778 12.2702 20.1127 6.2021 24.0291 7.00627 17.7378 TIMING: 614000 CPU: 1732.47, 0.00256573/step Wall: 1732.47, 0.00256573/step, 3.12592 hours remaining, 207.949219 MB of memory in use. ENERGY: 614000 612.7051 1797.8324 1742.9560 108.7992 -212167.9708 18163.3581 0.0000 0.0000 34316.9003 -155425.4197 297.6140 -189742.3200 -155337.1259 299.3048 -84.8793 -49.2043 560799.4988 0.5287 0.5285 PRESSURE: 615000 -55.0589 100.306 79.1783 100.307 -152.049 74.3258 79.1781 74.3263 25.921 GPRESSURE: 615000 -85.9131 141.58 23.11 176.647 -105.281 97.7832 31.9805 58.6984 109.154 PRESSAVG: 615000 -13.9925 24.7244 6.07558 24.7245 -3.44876 16.9585 6.07553 16.9585 28.5863 GPRESSAVG: 615000 -14.1357 25.0866 5.88592 24.5979 -3.2988 16.6612 5.94851 17.3244 28.6036 TIMING: 615000 CPU: 1735.04, 0.00256814/step Wall: 1735.04, 0.00256814/step, 3.12814 hours remaining, 207.949219 MB of memory in use. ENERGY: 615000 582.7615 1831.4856 1745.9608 99.9604 -212485.6354 18130.9585 0.0000 0.0000 34524.0672 -155570.4413 299.4106 -190094.5086 -155481.5461 299.0002 -60.3956 -27.3465 559915.6027 3.7150 3.7230 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 -82.7848 157.255 83.7138 157.255 -64.9946 -6.37019 83.7135 -6.37033 -59.6275 GPRESSURE: 616000 -41.012 179.735 29.9546 123.651 -63.7437 -78.3022 51.8809 -91.5716 -1.22164 PRESSAVG: 616000 -7.50866 42.4018 8.28968 42.4018 -5.12661 12.3853 8.28972 12.3853 8.3892 GPRESSAVG: 616000 -7.64022 42.1607 8.55106 42.6703 -5.07542 12.4003 8.35305 12.3676 8.62125 TIMING: 616000 CPU: 1737.67, 0.00263221/step Wall: 1737.67, 0.00263221/step, 3.20545 hours remaining, 207.949219 MB of memory in use. ENERGY: 616000 621.4766 1769.4898 1739.9780 105.8161 -212107.0641 18055.7875 0.0000 0.0000 34468.1947 -155346.3215 298.9261 -189814.5162 -155245.2152 298.8361 -69.1356 -35.3258 561581.2630 -1.4154 -1.3648 LDB: ============= START OF LOAD BALANCING ============== 1741.7 LDB: ============== END OF LOAD BALANCING =============== 1741.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1741.7 LDB: ============= START OF LOAD BALANCING ============== 1741.96 LDB: Largest compute 5842 load 0.019656 is 16.5% of average load 0.118958 LDB: Average compute 0.001350 is 1.1% of average load 0.118958 LDB: TIME 1741.97 LOAD: AVG 0.118958 MAX 0.166886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.039 MB LDB: TIME 1741.97 LOAD: AVG 0.118958 MAX 0.166886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.242 MB LDB: TIME 1741.97 LOAD: AVG 0.118958 MAX 0.166886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.242 MB LDB: ============== END OF LOAD BALANCING =============== 1741.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1741.97 PRESSURE: 617000 -101.989 -39.1974 98.3144 -39.1979 -149.933 11.0066 98.314 11.0066 -158.222 GPRESSURE: 617000 -91.264 0.112489 31.8387 -95.8277 -72.5446 -9.10428 106.397 52.462 -141.406 PRESSAVG: 617000 -24.3405 10.3354 39.8504 10.3353 17.1629 10.9357 39.8504 10.9358 0.124047 GPRESSAVG: 617000 -24.3182 10.5714 39.5595 10.0166 17.1717 11.0721 39.6873 10.8394 0.092381 TIMING: 617000 CPU: 1740.27, 0.00259383/step Wall: 1740.27, 0.00259383/step, 3.15799 hours remaining, 208.000000 MB of memory in use. ENERGY: 617000 588.3107 1787.7459 1730.1858 103.5855 -212069.2515 17991.5675 0.0000 0.0000 34375.8746 -155491.9816 298.1254 -189867.8562 -155398.7419 298.9677 -136.7147 -101.7384 562440.2274 -2.3512 -2.3514 PRESSURE: 618000 -91.659 -10.457 37.3391 -10.4565 -193.171 -44.3769 37.3401 -44.3773 64.0063 GPRESSURE: 618000 -105.436 0.651273 7.20698 35.0648 -194.309 -29.5349 119.729 -70.8475 181.079 PRESSAVG: 618000 -23.3956 -10.035 8.24597 -10.0351 -12.557 1.15912 8.24601 1.15916 54.4254 GPRESSAVG: 618000 -23.3856 -10.5614 7.91828 -9.63276 -12.8644 1.62345 8.4247 1.34789 54.5204 TIMING: 618000 CPU: 1742.83, 0.00256238/step Wall: 1742.83, 0.00256238/step, 3.11898 hours remaining, 208.000000 MB of memory in use. ENERGY: 618000 592.0339 1761.1320 1727.8047 93.0944 -212353.5216 18111.1957 0.0000 0.0000 34670.9018 -155397.3591 300.6840 -190068.2609 -155298.3785 299.0496 -73.6079 -39.5551 560321.4980 6.1576 6.0901 PRESSURE: 619000 149.965 -50.8729 29.8915 -50.8721 -33.2262 -31.1156 29.8905 -31.1162 -6.72944 GPRESSURE: 619000 155.128 -131.396 74.3479 9.9375 34.8407 38.9748 -37.7807 -47.3724 6.22691 PRESSAVG: 619000 -30.9298 4.34952 -21.3248 4.34955 16.1051 -5.72608 -21.3248 -5.72608 33.6829 GPRESSAVG: 619000 -30.8887 4.63633 -21.2247 4.02684 16.3111 -6.06918 -21.0835 -6.0853 33.2485 TIMING: 619000 CPU: 1745.41, 0.00257905/step Wall: 1745.41, 0.00257905/step, 3.13856 hours remaining, 208.000000 MB of memory in use. ENERGY: 619000 607.1117 1763.1293 1769.1679 110.1287 -212613.8290 18376.5375 0.0000 0.0000 34426.3377 -155561.4161 298.5631 -189987.7539 -155469.9320 299.0575 36.6698 65.3984 561261.6604 6.2861 6.2236 PRESSURE: 620000 -129.686 37.8678 70.7643 37.8693 43.4385 -63.8196 70.7639 -63.8202 3.95182 GPRESSURE: 620000 -84.0936 18.799 43.9876 49.4013 -2.62748 -17.9211 78.0409 -62.3973 94.2123 PRESSAVG: 620000 27.1753 0.794712 -0.144158 0.794721 -11.5918 1.1258 -0.14419 1.12585 -9.1041 GPRESSAVG: 620000 27.3465 0.767212 0.217856 0.781743 -11.6641 1.12388 -0.304422 1.40124 -9.19629 TIMING: 620000 CPU: 1747.99, 0.00257673/step Wall: 1747.99, 0.00257673/step, 3.13502 hours remaining, 208.000000 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: 620000 606.9746 1781.9245 1745.3634 117.1569 -212930.8551 18492.8732 0.0000 0.0000 34612.7427 -155573.8197 300.1797 -190186.5624 -155479.3356 298.6078 -27.4321 2.4971 561486.7778 2.1598 2.1621 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 ============== 1752.07 LDB: ============== END OF LOAD BALANCING =============== 1752.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1752.07 LDB: ============= START OF LOAD BALANCING ============== 1752.33 LDB: Largest compute 5842 load 0.018952 is 15.9% of average load 0.118942 LDB: Average compute 0.001352 is 1.1% of average load 0.118942 LDB: TIME 1752.33 LOAD: AVG 0.118942 MAX 0.16545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 1752.33 LOAD: AVG 0.118942 MAX 0.16545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 1752.33 LOAD: AVG 0.118942 MAX 0.16545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: ============== END OF LOAD BALANCING =============== 1752.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1752.34 PRESSURE: 621000 -88.3347 -33.9775 -30.1246 -33.9777 -296.256 -47.1645 -30.1243 -47.1648 -104.305 GPRESSURE: 621000 -47.3087 -13.7325 50.5437 -38.0052 -216.732 -65.0938 -29.807 -70.7972 -126.141 PRESSAVG: 621000 12.0535 31.4222 -2.36202 31.4222 -9.0592 -29.1499 -2.36202 -29.1498 10.8322 GPRESSAVG: 621000 11.6648 31.0334 -2.04295 31.4099 -8.75839 -29.3729 -2.17594 -28.7735 10.9806 TIMING: 621000 CPU: 1750.62, 0.00263563/step Wall: 1750.62, 0.00263563/step, 3.20595 hours remaining, 207.292969 MB of memory in use. ENERGY: 621000 573.0398 1771.4803 1729.2144 109.2010 -212849.5468 18274.1007 0.0000 0.0000 34389.2778 -156003.2330 298.2417 -190392.5107 -155911.7326 298.7242 -162.9654 -130.0603 562760.3359 4.6088 4.6290 PRESSURE: 622000 8.51571 -19.0577 55.3866 -19.0584 22.4903 -39.6456 55.3865 -39.6442 -170.503 GPRESSURE: 622000 52.5618 21.1382 125.757 -3.92642 29.1301 30.2135 103.491 -90.9485 -129.786 PRESSAVG: 622000 40.773 -8.23507 20.7917 -8.2351 -34.5166 -3.9222 20.7917 -3.92221 3.83779 GPRESSAVG: 622000 40.9384 -8.28452 20.7318 -8.56881 -34.972 -3.31165 20.6862 -4.52839 3.77738 TIMING: 622000 CPU: 1753.2, 0.00258175/step Wall: 1753.2, 0.00258175/step, 3.13969 hours remaining, 207.292969 MB of memory in use. ENERGY: 622000 585.0592 1690.6926 1728.5214 104.5475 -212679.0474 18248.2961 0.0000 0.0000 34515.0822 -155806.8485 299.3327 -190321.9307 -155711.0073 297.6882 -46.4989 -16.0312 560020.7609 3.3647 3.2479 PRESSURE: 623000 117.383 106.141 -81.3865 106.142 -102.967 113.609 -81.3863 113.609 -133.371 GPRESSURE: 623000 118.831 122.109 -42.622 84.0685 -65.2061 175.912 -216.344 75.8709 -60.6867 PRESSAVG: 623000 52.4714 -4.17783 6.67572 -4.17782 -8.78429 4.13557 6.67573 4.13561 -24.5539 GPRESSAVG: 623000 52.4361 -3.8791 6.2817 -4.07791 -8.65627 3.84301 7.0429 4.3073 -24.4229 TIMING: 623000 CPU: 1755.78, 0.00257533/step Wall: 1755.78, 0.00257533/step, 3.13117 hours remaining, 207.292969 MB of memory in use. ENERGY: 623000 561.9193 1750.9885 1736.1927 108.1524 -212441.7890 18020.7625 0.0000 0.0000 34670.7882 -155592.9853 300.6831 -190263.7735 -155493.9519 298.1669 -39.6516 -2.3538 561287.7945 6.3777 6.4523 PRESSURE: 624000 62.5758 -120.575 -3.52502 -120.577 -151.998 8.41036 -3.52565 8.40962 45.8853 GPRESSURE: 624000 95.6083 -101.302 -49.2868 -116.773 -116.436 0.350608 45.8192 59.8495 72.8599 PRESSAVG: 624000 36.6428 20.746 -29.5195 20.746 -20.3781 -8.85987 -29.5195 -8.8599 -22.567 GPRESSAVG: 624000 36.3484 20.6172 -28.4887 20.4881 -20.0683 -8.65678 -29.9059 -9.23586 -22.5659 TIMING: 624000 CPU: 1758.35, 0.00256845/step Wall: 1758.35, 0.00256845/step, 3.12209 hours remaining, 207.292969 MB of memory in use. ENERGY: 624000 584.1025 1758.0395 1750.4852 94.7148 -212283.0848 18192.8350 0.0000 0.0000 34314.3647 -155588.5431 297.5920 -189902.9078 -155494.4571 298.4904 -14.5123 17.3440 560501.7108 -2.1008 -2.0953 LDB: ============= START OF LOAD BALANCING ============== 1762.37 LDB: ============== END OF LOAD BALANCING =============== 1762.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1762.38 LDB: ============= START OF LOAD BALANCING ============== 1762.63 LDB: Largest compute 5842 load 0.020700 is 17.4% of average load 0.118925 LDB: Average compute 0.001352 is 1.1% of average load 0.118925 LDB: TIME 1762.64 LOAD: AVG 0.118925 MAX 0.164662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.379 MB LDB: TIME 1762.64 LOAD: AVG 0.118925 MAX 0.164662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 1762.64 LOAD: AVG 0.118925 MAX 0.164662 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: ============== END OF LOAD BALANCING =============== 1762.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1762.64 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: 625000 70.2657 -11.4388 32.3805 -11.4397 133.455 -16.1833 32.3807 -16.1833 -10.5671 GPRESSURE: 625000 94.166 55.5124 -31.2338 -72.0416 157.72 42.613 68.736 -19.7692 42.7325 PRESSAVG: 625000 49.3941 18.0628 8.43092 18.0628 -9.41772 18.6885 8.4309 18.6885 -40.3166 GPRESSAVG: 625000 49.5778 18.8735 8.03431 17.6618 -9.43065 18.7298 8.71789 18.7278 -40.3571 TIMING: 625000 CPU: 1760.95, 0.00259969/step Wall: 1760.95, 0.00259969/step, 3.15934 hours remaining, 207.933594 MB of memory in use. ENERGY: 625000 622.5901 1777.0176 1717.1639 103.6573 -212681.1974 18442.5489 0.0000 0.0000 34543.3148 -155474.9047 299.5775 -190018.2195 -155376.2162 298.9033 64.3844 98.2061 561521.3609 -0.1134 -0.0700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 625000 PRESSURE: 626000 -152.009 -0.68559 13.5592 -0.68505 158.682 -5.96647 13.5585 -5.96698 -184.483 GPRESSURE: 626000 -124.249 62.322 39.7945 -28.0629 179.936 -19.9171 -74.0828 -34.0506 -129.891 PRESSAVG: 626000 20.033 2.83235 -18.8898 2.83237 -5.66842 5.8902 -18.8898 5.8902 -10.231 GPRESSAVG: 626000 19.9555 2.16116 -18.8594 3.66171 -5.7157 5.63109 -19.223 6.5049 -10.0379 TIMING: 626000 CPU: 1763.52, 0.00257258/step Wall: 1763.52, 0.00257258/step, 3.12568 hours remaining, 207.933594 MB of memory in use. ENERGY: 626000 571.1390 1789.4254 1725.5405 97.1223 -212593.3788 18234.8742 0.0000 0.0000 34736.9480 -155438.3293 301.2568 -190175.2773 -155346.4719 299.3715 -59.2698 -24.7346 561556.6775 1.3779 1.4006 PRESSURE: 627000 -93.4569 58.2865 108.079 58.2865 0.243544 50.8568 108.078 50.8576 -97.4672 GPRESSURE: 627000 -24.5898 18.8688 100.453 77.7058 45.3491 101.385 179.615 7.0505 -119.648 PRESSAVG: 627000 -17.1535 7.95694 5.46753 7.95687 11.3784 13.4819 5.46753 13.4819 3.37816 GPRESSAVG: 627000 -16.8469 7.97146 5.59736 7.27222 11.2352 13.5611 6.20824 13.2488 3.37552 TIMING: 627000 CPU: 1766.09, 0.00256965/step Wall: 1766.09, 0.00256965/step, 3.12141 hours remaining, 207.933594 MB of memory in use. ENERGY: 627000 549.0830 1774.4389 1730.7574 112.7704 -212078.2936 18130.3653 0.0000 0.0000 34339.3441 -155441.5346 297.8086 -189780.8787 -155349.4635 299.6096 -63.5602 -32.9630 562350.2142 -0.7990 -0.7454 PRESSURE: 628000 -194.8 -34.5985 -92.6629 -34.5991 -342.897 -52.2387 -92.6633 -52.2389 7.21622 GPRESSURE: 628000 -123.987 -106.336 -169.643 102.938 -353.474 -88.9788 -96.832 -60.3241 39.2872 PRESSAVG: 628000 36.1912 14.8216 24.1516 14.8215 -28.1751 -8.39422 24.1516 -8.3942 -11.0162 GPRESSAVG: 628000 35.9836 14.4718 24.1566 15.4711 -27.8563 -8.56174 23.7946 -8.56093 -11.1413 TIMING: 628000 CPU: 1768.66, 0.00256581/step Wall: 1768.66, 0.00256581/step, 3.11604 hours remaining, 207.933594 MB of memory in use. ENERGY: 628000 615.1176 1746.3681 1721.7480 93.6340 -212116.0478 17974.4781 0.0000 0.0000 34433.9852 -155530.7170 298.6294 -189964.7022 -155435.3322 299.3756 -176.8269 -146.0579 561371.3312 -1.0000 -1.0047 LDB: ============= START OF LOAD BALANCING ============== 1772.68 LDB: ============== END OF LOAD BALANCING =============== 1772.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1772.68 LDB: ============= START OF LOAD BALANCING ============== 1772.94 LDB: Largest compute 5842 load 0.019922 is 16.7% of average load 0.118972 LDB: Average compute 0.001353 is 1.1% of average load 0.118972 LDB: TIME 1772.95 LOAD: AVG 0.118972 MAX 0.165113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.465 MB LDB: TIME 1772.95 LOAD: AVG 0.118972 MAX 0.165113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.465 MB LDB: TIME 1772.95 LOAD: AVG 0.118972 MAX 0.165113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.465 MB LDB: ============== END OF LOAD BALANCING =============== 1772.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1772.95 PRESSURE: 629000 -353.472 -43.7362 25.1199 -43.736 14.7248 -95.5288 25.1212 -95.5275 -296.325 GPRESSURE: 629000 -244.038 -38.6795 -68.9486 9.90404 15.2042 -156.3 142.849 -100.048 -304.025 PRESSAVG: 629000 6.06973 -10.9291 16.7144 -10.9291 -52.3299 22.6661 16.7144 22.6662 44.1065 GPRESSAVG: 629000 6.06942 -10.6126 16.3802 -10.9951 -52.0809 22.4624 16.4923 22.889 43.8719 TIMING: 629000 CPU: 1771.24, 0.00258099/step Wall: 1771.24, 0.00258099/step, 3.13376 hours remaining, 208.062500 MB of memory in use. ENERGY: 629000 582.0561 1809.6840 1730.5233 99.2252 -212064.6050 17866.7890 0.0000 0.0000 34335.5742 -155640.7531 297.7759 -189976.3274 -155553.0314 298.3172 -211.6907 -177.6194 561842.8337 -0.7179 -0.7132 PRESSURE: 630000 -190.543 -79.8034 -47.7644 -79.8037 -122.939 32.4534 -47.7658 32.4529 -388.499 GPRESSURE: 630000 -235.499 -26.5846 -98.5008 -161.429 -11.7914 43.9862 0.527718 7.7299 -351.592 PRESSAVG: 630000 21.568 -26.5838 1.27796 -26.5838 10.866 -3.81371 1.27797 -3.8137 -5.41553 GPRESSAVG: 630000 21.6342 -26.6139 1.53159 -26.8326 10.8578 -3.66349 1.53844 -4.11463 -5.32563 TIMING: 630000 CPU: 1773.81, 0.00257788/step Wall: 1773.81, 0.00257788/step, 3.12926 hours remaining, 208.261719 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: 630000 616.2592 1831.4328 1716.7069 100.7813 -212364.6785 18162.4810 0.0000 0.0000 34506.6133 -155430.4040 299.2592 -189937.0173 -155335.6328 299.0315 -233.9938 -199.6276 562672.2736 9.0062 9.0554 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 125.932 9.58347 -112.203 9.5841 -137.739 -223.01 -112.204 -223.011 -79.8233 GPRESSURE: 631000 219.604 0.324059 -100.151 56.9985 -154.448 -159.091 -82.6218 -190.939 -51.8293 PRESSAVG: 631000 46.0806 -4.41228 -6.72969 -4.41229 -16.9832 -0.685549 -6.72969 -0.685604 -29.8651 GPRESSAVG: 631000 46.1183 -4.46908 -6.81422 -4.23777 -17.2431 -0.847467 -6.64182 -0.402608 -29.8652 TIMING: 631000 CPU: 1776.43, 0.00261229/step Wall: 1776.43, 0.00261229/step, 3.1703 hours remaining, 208.261719 MB of memory in use. ENERGY: 631000 579.3646 1805.9860 1730.1349 100.1575 -212588.3106 18236.5684 0.0000 0.0000 34404.0588 -155732.0404 298.3698 -190136.0992 -155641.4820 298.3596 -30.5434 4.4422 561727.3446 -0.2559 -0.3300 PRESSURE: 632000 101.002 -74.812 -71.0477 -74.8122 -216.254 -81.1477 -71.048 -81.1477 73.1999 GPRESSURE: 632000 132.957 -81.1607 -59.0107 -94.6125 -199.92 -109.336 -26.3076 -55.3701 118.279 PRESSAVG: 632000 -30.1383 -7.88197 24.0361 -7.88192 6.74407 17.7539 24.0361 17.7539 15.3103 GPRESSAVG: 632000 -30.1504 -8.0541 23.8521 -7.64024 6.78044 18.1444 24.2894 17.3821 15.4173 TIMING: 632000 CPU: 1779, 0.00257449/step Wall: 1779, 0.00257449/step, 3.12371 hours remaining, 208.261719 MB of memory in use. ENERGY: 632000 582.3093 1735.7477 1772.1756 109.8916 -212733.1195 18445.6296 0.0000 0.0000 34217.3943 -155869.9714 296.7510 -190087.3656 -155778.6614 297.7711 -14.0175 17.1055 562340.1901 -2.6946 -2.6509 LDB: ============= START OF LOAD BALANCING ============== 1783.03 LDB: ============== END OF LOAD BALANCING =============== 1783.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1783.03 LDB: ============= START OF LOAD BALANCING ============== 1783.29 LDB: Largest compute 5842 load 0.020723 is 17.4% of average load 0.118875 LDB: Average compute 0.001353 is 1.1% of average load 0.118875 LDB: TIME 1783.3 LOAD: AVG 0.118875 MAX 0.166358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.699 MB LDB: TIME 1783.3 LOAD: AVG 0.118875 MAX 0.166358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.848 MB LDB: TIME 1783.3 LOAD: AVG 0.118875 MAX 0.166358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1783.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1783.3 PRESSURE: 633000 -446.735 112.699 -132.553 112.7 -37.285 -94.5206 -132.554 -94.5192 -1.70751 GPRESSURE: 633000 -438.706 151.628 -147.399 102.45 11.6802 -42.7465 -115.206 -42.9585 45.9044 PRESSAVG: 633000 -1.84074 -0.281305 -13.1209 -0.281327 28.9351 -14.3714 -13.1209 -14.3713 -12.7141 GPRESSAVG: 633000 -2.27473 -0.397084 -12.5391 -0.49006 28.9659 -14.4792 -13.5093 -14.0082 -12.4207 TIMING: 633000 CPU: 1781.6, 0.00259628/step Wall: 1781.6, 0.00259628/step, 3.14943 hours remaining, 207.281250 MB of memory in use. ENERGY: 633000 615.7905 1774.8303 1746.7473 96.4383 -212955.1491 18375.2970 0.0000 0.0000 34444.1030 -155901.9426 298.7171 -190346.0457 -155809.9645 297.5070 -161.9093 -127.0403 561605.9205 4.7934 4.7568 PRESSURE: 634000 71.595 61.0047 -0.13306 61.0054 -404.786 10.4055 -0.132858 10.4061 -311.65 GPRESSURE: 634000 122.379 94.9789 -1.982 47.9582 -336.468 25.3607 -47.8745 -15.4566 -318.348 PRESSAVG: 634000 4.49519 23.3095 0.807494 23.3095 -17.1796 -25.708 0.807471 -25.708 14.2364 GPRESSAVG: 634000 4.71817 23.5001 0.601265 23.5226 -17.3052 -25.4222 0.424502 -26.325 13.742 TIMING: 634000 CPU: 1784.18, 0.00258199/step Wall: 1784.18, 0.00258199/step, 3.13138 hours remaining, 207.281250 MB of memory in use. ENERGY: 634000 604.4714 1774.2443 1738.6346 89.7986 -212567.5092 18041.6832 0.0000 0.0000 34427.4080 -155891.2690 298.5723 -190318.6771 -155794.7987 297.8103 -214.9469 -177.4787 561871.0709 0.5173 0.3850 PRESSURE: 635000 192.4 -29.9432 171.743 -29.9432 124.195 -131.843 171.742 -131.844 305.612 GPRESSURE: 635000 304.575 -19.706 142.777 -35.0384 123.903 -171.096 130.066 -109.462 291.702 PRESSAVG: 635000 -14.6382 47.1954 -8.14662 47.1954 20.2541 -19.3238 -8.14662 -19.3238 2.15856 GPRESSAVG: 635000 -14.7085 47.4796 -8.53328 47.1029 20.2141 -19.6236 -7.57468 -18.7442 2.1679 TIMING: 635000 CPU: 1786.76, 0.00258148/step Wall: 1786.76, 0.00258148/step, 3.13005 hours remaining, 207.281250 MB of memory in use. ENERGY: 635000 562.2432 1786.1670 1726.4850 109.8270 -212780.7297 18587.7282 0.0000 0.0000 34405.8093 -155602.4699 298.3850 -190008.2792 -155509.2460 297.8465 207.4025 240.0599 560685.2608 2.5915 2.5579 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 34.3988 89.6997 -42.0303 89.6988 -100.265 -156.371 -42.0293 -156.37 8.27769 GPRESSURE: 636000 94.4298 29.0728 -1.81522 144.42 -101.416 -256.437 -100.216 -122.84 49.5828 PRESSAVG: 636000 17.2655 29.5568 12.5034 29.5568 -14.0263 -35.6527 12.5034 -35.6528 -12.2094 GPRESSAVG: 636000 17.2442 29.1645 12.7615 29.7816 -14.012 -35.9732 12.4208 -35.5678 -12.1627 TIMING: 636000 CPU: 1789.37, 0.0026128/step Wall: 1789.37, 0.0026128/step, 3.16729 hours remaining, 207.281250 MB of memory in use. ENERGY: 636000 608.6650 1777.6775 1741.7791 104.7727 -212501.8534 18372.1577 0.0000 0.0000 34461.2982 -155435.5032 298.8662 -189896.8015 -155343.8807 298.5375 -19.1962 14.1989 562955.7613 -2.9900 -2.9768 LDB: ============= START OF LOAD BALANCING ============== 1793.4 LDB: ============== END OF LOAD BALANCING =============== 1793.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1793.4 LDB: ============= START OF LOAD BALANCING ============== 1793.66 LDB: Largest compute 5842 load 0.019461 is 16.4% of average load 0.118961 LDB: Average compute 0.001344 is 1.1% of average load 0.118961 LDB: TIME 1793.67 LOAD: AVG 0.118961 MAX 0.166004 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 1793.67 LOAD: AVG 0.118961 MAX 0.166004 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: TIME 1793.67 LOAD: AVG 0.118961 MAX 0.166004 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.102 MB LDB: ============== END OF LOAD BALANCING =============== 1793.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1793.67 PRESSURE: 637000 65.0755 -74.7024 -85.3313 -74.7019 247.505 -106.934 -85.3315 -106.934 -51.6845 GPRESSURE: 637000 186.28 -52.6101 -85.6741 -60.6211 221.533 -70.258 -94.8593 -149.074 -39.5541 PRESSAVG: 637000 -2.56099 -4.58872 -11.6465 -4.58874 16.0656 -44.3765 -11.6465 -44.3764 -31.7926 GPRESSAVG: 637000 -2.55056 -4.44323 -12.2376 -4.73171 16.2936 -43.7804 -11.8806 -44.8418 -32.1206 TIMING: 637000 CPU: 1791.96, 0.00258823/step Wall: 1791.96, 0.00258823/step, 3.13679 hours remaining, 209.347656 MB of memory in use. ENERGY: 637000 618.8144 1787.5862 1731.8162 105.4111 -212448.1855 18464.8074 0.0000 0.0000 34391.2362 -155348.5140 298.2586 -189739.7502 -155264.6327 298.9742 86.9654 122.7530 561898.1602 -6.0960 -6.1259 PRESSURE: 638000 -211.086 -33.4578 -154.112 -33.4578 -7.96488 -160.628 -154.111 -160.626 -156.387 GPRESSURE: 638000 -147.808 -44.6397 -157.372 78.4971 -17.6694 -180.427 -119.306 -208.158 -114.257 PRESSAVG: 638000 -11.504 -13.822 4.2939 -13.822 11.6001 -7.43251 4.2939 -7.43251 3.10968 GPRESSAVG: 638000 -11.5129 -13.7876 4.47647 -14.0716 11.6091 -7.65 4.3063 -7.15766 3.35562 TIMING: 638000 CPU: 1794.54, 0.00257676/step Wall: 1794.54, 0.00257676/step, 3.12217 hours remaining, 209.414062 MB of memory in use. ENERGY: 638000 640.9836 1822.2459 1746.5875 106.7699 -212348.6800 18141.0622 0.0000 0.0000 34443.9989 -155447.0321 298.7162 -189891.0309 -155354.4139 299.0024 -125.1460 -93.2448 562019.7587 1.0686 1.1506 PRESSURE: 639000 -242.06 -104.918 53.9964 -104.918 72.8825 -211.433 53.9966 -211.432 -94.0797 GPRESSURE: 639000 -202.063 -84.6894 36.6835 -153.572 62.2841 -143.458 27.6248 -230.898 -18.5326 PRESSAVG: 639000 -48.9357 26.6238 12.946 26.6237 26.8462 -2.01538 12.946 -2.01535 11.0541 GPRESSAVG: 639000 -48.9603 26.9548 12.6743 26.4805 26.7727 -2.08575 12.9613 -1.80444 11.2022 TIMING: 639000 CPU: 1797.11, 0.00257524/step Wall: 1797.11, 0.00257524/step, 3.11962 hours remaining, 209.414062 MB of memory in use. ENERGY: 639000 640.7965 1804.8885 1727.3428 103.1362 -211945.6996 18056.7228 0.0000 0.0000 34295.7049 -155317.1078 297.4301 -189612.8128 -155226.4967 299.0555 -87.7524 -52.7707 561204.9883 -3.6784 -3.6618 PRESSURE: 640000 -314.916 -57.9487 83.6918 -57.9487 -130.016 58.3653 83.6914 58.3663 125.53 GPRESSURE: 640000 -296.046 -130.256 122.363 -126.059 -38.4242 4.43419 79.0931 15.0319 118.714 PRESSAVG: 640000 -11.7219 -30.4543 15.2885 -30.4543 48.2763 -3.78171 15.2885 -3.78172 -12.3366 GPRESSAVG: 640000 -11.6918 -30.5212 15.3231 -30.7113 48.3476 -3.69845 15.1237 -3.44741 -12.3758 TIMING: 640000 CPU: 1799.69, 0.00257426/step Wall: 1799.69, 0.00257426/step, 3.11771 hours remaining, 209.414062 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: 640000 579.5892 1848.9174 1741.3541 91.2899 -212651.3787 18254.4177 0.0000 0.0000 34514.0296 -155621.7808 299.3236 -190135.8104 -155524.6332 299.1996 -106.4674 -71.9187 563418.2087 8.0726 8.0933 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 640000 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 LDB: ============= START OF LOAD BALANCING ============== 1804.27 LDB: ============== END OF LOAD BALANCING =============== 1804.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1804.27 LDB: ============= START OF LOAD BALANCING ============== 1804.53 LDB: Largest compute 5842 load 0.019372 is 16.3% of average load 0.119011 LDB: Average compute 0.001338 is 1.1% of average load 0.119011 LDB: TIME 1804.53 LOAD: AVG 0.119011 MAX 0.165742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.234 MB LDB: TIME 1804.53 LOAD: AVG 0.119011 MAX 0.165742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: TIME 1804.53 LOAD: AVG 0.119011 MAX 0.165742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1804.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1804.54 PRESSURE: 641000 321.038 87.1112 -6.15591 87.1109 419.215 121.416 -6.1571 121.416 220.131 GPRESSURE: 641000 370.091 6.30751 0.615646 113.617 421.281 101.194 28.8208 160.585 274.78 PRESSAVG: 641000 -0.786653 8.25833 -6.13264 8.25835 27.8844 21.7037 -6.13263 21.7037 -16.9217 GPRESSAVG: 641000 -0.791668 8.31011 -5.85545 8.69798 27.6671 21.9108 -5.82118 21.502 -16.6089 TIMING: 641000 CPU: 1802.82, 0.00313591/step Wall: 1802.82, 0.00313591/step, 3.79706 hours remaining, 207.804688 MB of memory in use. ENERGY: 641000 621.4284 1843.4651 1719.8074 96.8189 -213187.3428 18793.9984 0.0000 0.0000 34551.7380 -155560.0867 299.6506 -190111.8246 -155466.1003 298.8876 320.1281 355.3839 560135.5942 3.3920 3.4222 PRESSURE: 642000 -92.6291 -111.837 78.2058 -111.836 -195.797 -54.8846 78.2064 -54.8831 73.4037 GPRESSURE: 642000 -11.9253 -135.527 -19.0198 -169.67 -189.835 -14.2322 46.1993 -57.2571 87.9683 PRESSAVG: 642000 -10.014 -4.98395 -11.0117 -4.98392 6.50857 -20.7687 -11.0117 -20.7686 7.53172 GPRESSAVG: 642000 -9.86915 -5.08187 -11.6 -5.37361 6.45518 -20.5532 -11.1744 -20.9205 7.34057 TIMING: 642000 CPU: 1805.41, 0.00258154/step Wall: 1805.41, 0.00258154/step, 3.1251 hours remaining, 207.804688 MB of memory in use. ENERGY: 642000 574.8417 1788.3681 1743.0512 120.5152 -212290.2285 18132.1733 0.0000 0.0000 34539.3677 -155391.9113 299.5433 -189931.2790 -155297.1515 298.3674 -71.6741 -37.9306 563132.7739 1.3421 1.3089 PRESSURE: 643000 -115.904 -154.935 -46.302 -154.935 3.76526 148.188 -46.3022 148.189 -11.2049 GPRESSURE: 643000 -60.7334 -231.328 -71.2845 -97.1117 64.7489 97.4398 -38.0392 87.2787 -35.9209 PRESSAVG: 643000 2.3155 -4.30815 -21.5314 -4.30813 -29.2503 6.694 -21.5314 6.69397 21.6103 GPRESSAVG: 643000 2.13601 -4.27482 -21.1334 -4.16539 -29.0691 6.64946 -21.5829 6.20865 21.6908 TIMING: 643000 CPU: 1807.99, 0.00258003/step Wall: 1807.99, 0.00258003/step, 3.12256 hours remaining, 207.804688 MB of memory in use. ENERGY: 643000 624.9034 1714.6107 1750.9742 94.5911 -212217.4281 18209.3787 0.0000 0.0000 34210.3376 -155612.6324 296.6898 -189822.9701 -155513.3668 298.2686 -41.1146 -10.6352 561408.0942 -1.7748 -1.7474 PRESSURE: 644000 66.4048 62.7435 -169.058 62.7437 -187.033 -42.5024 -169.058 -42.5013 4.71514 GPRESSURE: 644000 36.2201 81.305 -242.128 5.48001 -79.4599 -64.6551 -215.497 -28.9612 36.9808 PRESSAVG: 644000 -7.57153 8.39831 -20.1636 8.39828 33.5423 9.39166 -20.1636 9.39168 -6.98184 GPRESSAVG: 644000 -7.3931 7.84972 -20.3283 8.6003 33.7344 9.66893 -20.237 9.64205 -7.21684 TIMING: 644000 CPU: 1810.57, 0.00258473/step Wall: 1810.57, 0.00258473/step, 3.12752 hours remaining, 207.804688 MB of memory in use. ENERGY: 644000 622.0877 1789.0048 1736.3296 96.4352 -212942.2372 18426.1718 0.0000 0.0000 34370.3321 -155901.8760 298.0773 -190272.2081 -155807.6670 297.8311 -38.6376 -2.0863 562076.3672 6.3296 6.3748 LDB: ============= START OF LOAD BALANCING ============== 1814.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1814.6 LDB: =============== DONE WITH MIGRATION ================ 1814.6 LDB: ============= START OF LOAD BALANCING ============== 1814.86 LDB: Largest compute 5842 load 0.019256 is 16.2% of average load 0.119030 LDB: Average compute 0.001343 is 1.1% of average load 0.119030 LDB: TIME 1814.86 LOAD: AVG 0.11903 MAX 0.167533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.316 MB LDB: TIME 1814.87 LOAD: AVG 0.11903 MAX 0.167533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: TIME 1814.87 LOAD: AVG 0.11903 MAX 0.167533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1814.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1814.87 PRESSURE: 645000 -1.33765 -24.3757 -32.7757 -24.3773 8.81182 104.228 -32.7761 104.229 -26.9419 GPRESSURE: 645000 2.59213 17.3691 -111.942 15.856 107.651 83.3207 28.133 124.496 -16.4896 PRESSAVG: 645000 22.7554 -22.2098 -46.3929 -22.2098 34.4556 -0.877518 -46.3929 -0.877523 -44.7657 GPRESSAVG: 645000 22.4876 -21.6768 -46.6888 -22.2667 34.4385 -0.95757 -46.2676 -0.652971 -44.1917 TIMING: 645000 CPU: 1813.16, 0.00259154/step Wall: 1813.16, 0.00259154/step, 3.13505 hours remaining, 209.347656 MB of memory in use. ENERGY: 645000 579.0860 1785.9251 1721.8857 103.2437 -211981.1215 18056.6813 0.0000 0.0000 34358.7147 -155375.5850 297.9766 -189734.2997 -155280.9752 298.3896 -6.4893 31.2511 561465.7201 4.1484 4.2448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 645000 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: 646000 146.061 -242.334 -10.734 -242.334 226.831 -11.1337 -10.7341 -11.1338 67.694 GPRESSURE: 646000 174.61 -271.639 -30.6868 -179.53 222.931 -16.7508 -31.5917 16.7576 128.821 PRESSAVG: 646000 8.71195 -18.528 -18.8771 -18.528 27.8115 23.6842 -18.877 23.6842 -17.6067 GPRESSAVG: 646000 8.96506 -18.4679 -18.2755 -18.2248 27.6468 23.2742 -19.4578 23.6513 -17.7321 TIMING: 646000 CPU: 1815.83, 0.00267193/step Wall: 1815.83, 0.00267193/step, 3.23155 hours remaining, 209.347656 MB of memory in use. ENERGY: 646000 589.8096 1806.7941 1749.2011 104.8911 -212116.3955 18414.8942 0.0000 0.0000 34556.8189 -154893.9864 299.6947 -189450.8053 -154804.2937 299.8152 146.8618 175.4541 561846.5279 6.3056 6.2933 PRESSURE: 647000 -104.683 101.117 6.81747 101.118 -111.619 36.6836 6.81723 36.6845 14.2233 GPRESSURE: 647000 -60.5107 -29.8796 16.5478 182.539 -115.896 88.6059 33.6656 22.5528 74.8632 PRESSAVG: 647000 -25.5565 6.66125 -3.33857 6.66127 25.0587 0.954508 -3.33859 0.954492 -7.1234 GPRESSAVG: 647000 -25.617 6.73486 -3.51942 6.84649 25.3184 1.24448 -2.78536 1.27339 -7.39339 TIMING: 647000 CPU: 1818.41, 0.00257216/step Wall: 1818.41, 0.00257216/step, 3.11017 hours remaining, 209.347656 MB of memory in use. ENERGY: 647000 578.4016 1735.2587 1759.3805 102.6498 -212319.9836 18208.3481 0.0000 0.0000 34432.2603 -155503.6845 298.6144 -189935.9448 -155408.6962 299.7728 -67.3596 -33.8478 561035.4968 -2.5404 -2.5640 PRESSURE: 648000 19.8648 -148.449 -11.6956 -148.449 -1.94359 -104.934 -11.697 -104.934 -57.3213 GPRESSURE: 648000 99.1348 -145.492 -63.1507 -129.808 24.5652 -71.8996 72.8434 -88.8051 -63.1263 PRESSAVG: 648000 43.3989 -5.09276 11.2697 -5.09275 -5.00413 11.52 11.2697 11.52 -38.3926 GPRESSAVG: 648000 43.4464 -4.76873 10.5754 -5.39033 -4.86549 11.3926 11.4875 11.4278 -38.313 TIMING: 648000 CPU: 1820.98, 0.00257591/step Wall: 1820.98, 0.00257591/step, 3.11399 hours remaining, 209.347656 MB of memory in use. ENERGY: 648000 588.6213 1792.7698 1760.3751 109.5571 -212187.8379 18146.7688 0.0000 0.0000 34526.5011 -155263.2448 299.4317 -189789.7459 -155174.0458 299.5608 -13.1334 20.1912 560114.1172 0.0007 0.0893 LDB: ============= START OF LOAD BALANCING ============== 1825.01 LDB: ============== END OF LOAD BALANCING =============== 1825.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1825.01 LDB: ============= START OF LOAD BALANCING ============== 1825.27 LDB: Largest compute 5842 load 0.020535 is 17.3% of average load 0.118972 LDB: Average compute 0.001340 is 1.1% of average load 0.118972 LDB: TIME 1825.27 LOAD: AVG 0.118972 MAX 0.165415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.543 MB LDB: TIME 1825.27 LOAD: AVG 0.118972 MAX 0.165415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: TIME 1825.27 LOAD: AVG 0.118972 MAX 0.165415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1825.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1825.28 PRESSURE: 649000 110.471 81.0205 -41.6175 81.0213 3.19065 189.514 -41.6171 189.514 186.174 GPRESSURE: 649000 167.065 48.6049 -8.30894 152.43 57.0175 167.155 -57.5715 168.668 155.05 PRESSAVG: 649000 1.20923 -23.8405 -45.4765 -23.8405 47.1992 -14.4357 -45.4765 -14.4356 -35.2216 GPRESSAVG: 649000 1.13746 -24.5953 -44.9275 -23.3642 46.9717 -14.7126 -45.681 -14.7012 -35.0416 TIMING: 649000 CPU: 1823.56, 0.00257925/step Wall: 1823.56, 0.00257925/step, 3.11731 hours remaining, 205.750000 MB of memory in use. ENERGY: 649000 604.2053 1813.7986 1738.0868 91.8688 -212442.3103 18390.7987 0.0000 0.0000 34578.5447 -155225.0073 299.8831 -189803.5521 -155130.6774 300.0664 99.9452 126.3774 561533.9464 4.3956 4.3559 PRESSURE: 650000 -99.5548 97.3266 -25.5004 97.326 -212.657 80.58 -25.4994 80.5804 -155.857 GPRESSURE: 650000 -38.9788 -45.6723 29.4618 154.371 -155.211 48.4554 29.5161 47.0828 -187.669 PRESSAVG: 650000 82.3286 13.8863 -20.4692 13.8863 -23.1051 2.12334 -20.4692 2.12338 -48.6853 GPRESSAVG: 650000 82.2615 13.9052 -20.3565 13.652 -23.02 2.37283 -20.34 2.51665 -48.8136 TIMING: 650000 CPU: 1826.13, 0.00256959/step Wall: 1826.13, 0.00256959/step, 3.10492 hours remaining, 205.750000 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: 650000 617.0826 1792.4552 1709.2163 97.0698 -211915.3747 18182.1200 0.0000 0.0000 34494.5499 -155022.8809 299.1546 -189517.4308 -154929.9292 299.7238 -156.0230 -127.2863 564260.8512 3.5127 3.4759 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 650000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 650000 WRITING COORDINATES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 651000 -79.2014 -56.4109 123.908 -56.4109 -29.9113 24.5732 123.908 24.5743 -139.841 GPRESSURE: 651000 -44.125 -1.80305 133.819 -169.885 -7.26446 -9.9357 119.212 -0.813008 -103.896 PRESSAVG: 651000 18.6068 -12.421 -1.98551 -12.421 -0.587471 20.5546 -1.98556 20.5547 -7.04845 GPRESSAVG: 651000 18.614 -12.109 -2.06729 -12.4807 -0.815701 20.5345 -1.81569 20.6219 -6.7906 TIMING: 651000 CPU: 1828.75, 0.0026147/step Wall: 1828.75, 0.0026147/step, 3.1587 hours remaining, 205.750000 MB of memory in use. ENERGY: 651000 576.3817 1789.6849 1737.0416 96.6782 -211772.2010 18007.9630 0.0000 0.0000 34584.1513 -154980.3003 299.9317 -189564.4516 -154884.5615 300.1081 -82.9847 -51.7619 562444.2146 3.6569 3.6692 PRESSURE: 652000 -35.7088 -70.9596 -199.294 -70.9604 148.194 12.7338 -199.294 12.7324 -176.405 GPRESSURE: 652000 34.3245 0.367592 -182.024 -144.065 179.66 28.9422 -165.547 1.05844 -176.673 PRESSAVG: 652000 34.9829 -22.0869 -3.31947 -22.0869 6.62647 6.19348 -3.31946 6.19354 -23.1185 GPRESSAVG: 652000 34.9475 -21.9857 -3.20545 -21.9095 6.70412 6.03294 -3.42531 6.15208 -23.2651 TIMING: 652000 CPU: 1831.32, 0.00257369/step Wall: 1831.32, 0.00257369/step, 3.10845 hours remaining, 205.750000 MB of memory in use. ENERGY: 652000 570.1541 1786.6384 1725.6069 103.8162 -211752.1130 18089.6770 0.0000 0.0000 34396.5297 -155079.6907 298.3045 -189476.2204 -154984.4310 300.8193 -21.3066 12.4371 562636.0247 6.1636 6.1289 LDB: ============= START OF LOAD BALANCING ============== 1835.35 LDB: ============== END OF LOAD BALANCING =============== 1835.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1835.35 LDB: ============= START OF LOAD BALANCING ============== 1835.61 LDB: Largest compute 5842 load 0.017516 is 14.7% of average load 0.118956 LDB: Average compute 0.001342 is 1.1% of average load 0.118956 LDB: TIME 1835.61 LOAD: AVG 0.118956 MAX 0.166439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.059 MB LDB: TIME 1835.61 LOAD: AVG 0.118956 MAX 0.166439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: TIME 1835.61 LOAD: AVG 0.118956 MAX 0.166439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1835.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1835.62 PRESSURE: 653000 66.7137 13.4038 46.9938 13.4041 167.411 183.889 46.9932 183.889 -149.557 GPRESSURE: 653000 77.5422 -28.5042 -11.6669 66.8006 231.511 82.1199 144.118 195.181 -121.082 PRESSAVG: 653000 -10.6697 -3.4849 -15.8824 -3.48494 19.1129 3.8813 -15.8825 3.8813 -2.17666 GPRESSAVG: 653000 -10.8983 -3.64878 -15.9854 -2.81657 19.142 3.89833 -16.1837 3.6789 -1.82427 TIMING: 653000 CPU: 1833.91, 0.00259014/step Wall: 1833.91, 0.00259014/step, 3.12759 hours remaining, 208.687500 MB of memory in use. ENERGY: 653000 615.1284 1734.2186 1732.8223 104.8754 -212285.2047 18440.7164 0.0000 0.0000 34639.6640 -155017.7795 300.4131 -189657.4436 -154917.8599 300.2179 28.1891 62.6572 562269.2271 2.0889 2.1398 PRESSURE: 654000 -182.637 15.7478 95.395 15.7472 -84.5927 -15.4745 95.3951 -15.4762 -182.93 GPRESSURE: 654000 -109.053 -7.21368 77.1179 107.781 -50.7135 10.6283 150.085 16.409 -191.457 PRESSAVG: 654000 -2.72813 7.21628 -5.50366 7.21621 19.4947 26.7437 -5.50366 26.7437 -10.6258 GPRESSAVG: 654000 -2.48487 7.82805 -5.40581 6.06309 19.4232 26.8117 -5.12572 26.9317 -10.8996 TIMING: 654000 CPU: 1836.48, 0.00256881/step Wall: 1836.48, 0.00256881/step, 3.10113 hours remaining, 208.687500 MB of memory in use. ENERGY: 654000 611.8927 1738.9974 1770.5502 100.4310 -212263.3427 18061.4161 0.0000 0.0000 34636.6403 -155343.4151 300.3869 -189980.0554 -155243.1654 299.9257 -150.0532 -117.0743 563469.2132 2.0469 2.0129 PRESSURE: 655000 406.913 -73.1344 -18.769 -73.1341 -98.1269 39.4676 -18.7678 39.467 43.2929 GPRESSURE: 655000 435.472 -140.735 -15.2312 -76.6867 -64.7535 62.1114 -70.3809 43.3771 73.4824 PRESSAVG: 655000 38.0305 -30.0793 3.73667 -30.0793 -36.0522 5.8869 3.73663 5.88692 -11.051 GPRESSAVG: 655000 38.0857 -30.7584 4.00644 -29.9358 -36.171 6.03851 3.14557 5.87818 -10.9326 TIMING: 655000 CPU: 1839.05, 0.00257276/step Wall: 1839.05, 0.00257276/step, 3.10518 hours remaining, 208.687500 MB of memory in use. ENERGY: 655000 614.6080 1835.7386 1731.6820 103.7118 -213196.1592 18549.3066 0.0000 0.0000 34494.2916 -155866.8205 299.1524 -190361.1122 -155774.0112 298.4245 117.3595 148.0670 560645.8040 -3.0242 -3.0060 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 -313.993 -45.3419 -21.8404 -45.3412 -184.301 -54.4697 -21.8403 -54.4705 191.745 GPRESSURE: 656000 -264.882 -48.1706 18.783 -11.4919 -180.187 -61.3235 -118.381 -6.45593 233.43 PRESSAVG: 656000 -12.0506 26.4229 12.7724 26.4228 -20.8903 8.46525 12.7724 8.46521 16.1369 GPRESSAVG: 656000 -12.3271 26.7645 12.4108 26.4001 -20.3624 7.98193 13.5368 8.62376 16.004 TIMING: 656000 CPU: 1841.64, 0.00258586/step Wall: 1841.64, 0.00258586/step, 3.12027 hours remaining, 208.812500 MB of memory in use. ENERGY: 656000 612.0779 1774.3296 1737.7619 97.0438 -212418.0274 18121.0811 0.0000 0.0000 34453.2773 -155622.4557 298.7967 -190075.7330 -155524.2016 298.6091 -102.1829 -70.5465 559607.0383 -5.6013 -5.5618 LDB: ============= START OF LOAD BALANCING ============== 1845.66 LDB: ============== END OF LOAD BALANCING =============== 1845.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1845.66 LDB: ============= START OF LOAD BALANCING ============== 1845.92 LDB: Largest compute 5842 load 0.018547 is 15.6% of average load 0.119022 LDB: Average compute 0.001342 is 1.1% of average load 0.119022 LDB: TIME 1845.93 LOAD: AVG 0.119022 MAX 0.169672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.293 MB LDB: TIME 1845.93 LOAD: AVG 0.119022 MAX 0.169672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.312 MB LDB: TIME 1845.93 LOAD: AVG 0.119022 MAX 0.169672 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.312 MB LDB: ============== END OF LOAD BALANCING =============== 1845.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1845.93 PRESSURE: 657000 -163.467 70.9996 47.6362 70.9991 -210.91 28.3787 47.6369 28.3785 178.675 GPRESSURE: 657000 -76.951 61.6401 45.7273 149.209 -176.154 92.3718 70.1167 -12.5104 160.532 PRESSAVG: 657000 12.2368 -12.5428 13.8349 -12.5428 6.73969 39.6217 13.8349 39.6217 -5.66852 GPRESSAVG: 657000 12.3334 -12.6276 14.0766 -12.3785 6.62768 40.1316 13.5263 39.3028 -5.69178 TIMING: 657000 CPU: 1844.22, 0.00258515/step Wall: 1844.22, 0.00258515/step, 3.11869 hours remaining, 207.234375 MB of memory in use. ENERGY: 657000 607.0082 1757.9294 1730.9997 101.3492 -212622.3642 18332.3467 0.0000 0.0000 34425.7978 -155666.9332 298.5584 -190092.7310 -155571.9787 298.6410 -65.2342 -30.8579 561286.9880 4.4360 4.4231 PRESSURE: 658000 100.508 -106.989 17.0937 -106.988 185.87 -154.147 17.0953 -154.148 -133.694 GPRESSURE: 658000 143.93 -28.6117 44.6969 -103.076 215.427 -169.199 -25.969 -142.08 -91.6616 PRESSAVG: 658000 0.152965 -5.44756 -2.55807 -5.44752 37.8019 7.66896 -2.55807 7.66894 -40.7873 GPRESSAVG: 658000 0.386406 -4.95227 -2.61997 -5.82356 37.7795 7.61805 -2.25306 7.64315 -40.9525 TIMING: 658000 CPU: 1846.79, 0.00256936/step Wall: 1846.79, 0.00256936/step, 3.09893 hours remaining, 207.304688 MB of memory in use. ENERGY: 658000 600.1085 1796.5416 1716.9496 91.3106 -212661.3168 18271.6558 0.0000 0.0000 34464.4678 -155720.2830 298.8937 -190184.7507 -155633.5086 298.3989 50.8948 89.2317 560113.9715 -0.9442 -0.9289 PRESSURE: 659000 145.975 232.187 -56.6013 232.187 -121.066 -12.9369 -56.6013 -12.9368 -78.6598 GPRESSURE: 659000 174.496 242.485 2.23385 163.611 -94.0354 -85.0258 -184.775 -69.4222 -14.8097 PRESSAVG: 659000 3.06186 2.40124 3.77828 2.40126 24.6811 14.7018 3.77824 14.7017 -3.80544 GPRESSAVG: 659000 2.72 2.33488 3.88682 2.87766 24.8858 14.4973 3.82133 15.0553 -3.72352 TIMING: 659000 CPU: 1849.36, 0.00256843/step Wall: 1849.36, 0.00256843/step, 3.0971 hours remaining, 207.304688 MB of memory in use. ENERGY: 659000 614.5475 1809.5001 1741.4349 96.4266 -213132.1741 18443.6619 0.0000 0.0000 34616.9858 -155809.6172 300.2165 -190426.6030 -155716.5732 298.5425 -17.9170 21.8837 559548.7109 7.9792 7.9608 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 660000 WRITING COORDINATES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART COORDINATES PRESSURE: 660000 192.061 -12.7212 -19.4762 -12.7225 132.728 -19.1533 -19.4745 -19.1535 84.0321 GPRESSURE: 660000 241.623 13.0058 19.426 -67.0388 149.399 4.65201 -56.7893 19.4768 107.165 PRESSAVG: 660000 2.30672 0.0940202 4.34206 0.0940166 22.4595 -13.9479 4.34207 -13.9479 -38.5591 GPRESSAVG: 660000 2.12288 -0.625981 4.56772 -0.155829 22.4648 -13.8569 4.40089 -14.1287 -38.6766 TIMING: 660000 CPU: 1852.02, 0.00265844/step Wall: 1852.02, 0.00265844/step, 3.20489 hours remaining, 207.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 660000 555.5903 1749.4994 1744.0727 101.6640 -212802.4767 18476.8745 0.0000 0.0000 34445.3949 -155729.3809 298.7283 -190174.7759 -155635.2297 298.0186 136.2739 166.0624 559093.7581 -4.5976 -4.6963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 660000 WRITING VELOCITIES TO RESTART FILE AT STEP 660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1856.06 LDB: ============== END OF LOAD BALANCING =============== 1856.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1856.06 LDB: ============= START OF LOAD BALANCING ============== 1856.32 LDB: Largest compute 5842 load 0.021380 is 18.0% of average load 0.119005 LDB: Average compute 0.001340 is 1.1% of average load 0.119005 LDB: TIME 1856.32 LOAD: AVG 0.119005 MAX 0.170062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 1856.32 LOAD: AVG 0.119005 MAX 0.170062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.055 MB LDB: TIME 1856.32 LOAD: AVG 0.119005 MAX 0.170062 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.055 MB LDB: ============== END OF LOAD BALANCING =============== 1856.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1856.33 PRESSURE: 661000 -45.0607 141.663 -65.8853 141.663 67.014 -140.293 -65.8863 -140.293 -54.4249 GPRESSURE: 661000 -23.7104 168.139 2.38323 93.0675 106.233 -158.359 -91.9801 -125.243 -13.3621 PRESSAVG: 661000 8.38692 9.77477 -2.11748 9.77476 -11.6762 -16.5439 -2.11748 -16.5439 8.31209 GPRESSAVG: 661000 8.37562 10.6834 -2.15861 9.59717 -11.9726 -16.4628 -2.22711 -16.4149 8.38609 TIMING: 661000 CPU: 1854.62, 0.00259826/step Wall: 1854.62, 0.00259826/step, 3.13163 hours remaining, 207.105469 MB of memory in use. ENERGY: 661000 579.1000 1786.7402 1743.8454 91.8130 -212399.4355 18260.1638 0.0000 0.0000 34274.1707 -155663.6024 297.2434 -189937.7731 -155575.6061 297.9065 -10.8239 23.0534 561496.4673 1.6743 1.5964 PRESSURE: 662000 -36.2034 -152.189 -130.246 -152.189 33.4568 -90.8057 -130.245 -90.806 -190.512 GPRESSURE: 662000 -6.73982 -168.154 -94.3411 -112.24 19.4184 -117.464 -136.439 -136.506 -105.454 PRESSAVG: 662000 0.322443 5.69971 -14.2815 5.69972 7.19785 -4.22899 -14.2816 -4.22904 3.54696 GPRESSAVG: 662000 0.317392 5.38842 -14.4263 5.92011 7.45285 -4.49605 -14.5059 -4.04863 3.35061 TIMING: 662000 CPU: 1857.2, 0.00257939/step Wall: 1857.2, 0.00257939/step, 3.10817 hours remaining, 207.304688 MB of memory in use. ENERGY: 662000 581.1499 1740.7572 1714.1445 101.1231 -211854.8052 17972.9276 0.0000 0.0000 34544.8504 -155199.8524 299.5909 -189744.7028 -155105.5885 298.4025 -64.4194 -30.9252 560297.4824 3.6891 3.7069 PRESSURE: 663000 -158.666 -13.317 -29.5567 -13.3176 -183.008 19.5499 -29.5568 19.5517 -429.835 GPRESSURE: 663000 -134.398 -45.4537 -39.3947 -44.1692 -98.0714 26.4563 -78.8758 -12.3433 -433.684 PRESSAVG: 663000 13.3901 -0.376302 -5.94133 -0.37632 26.6093 20.5847 -5.94129 20.5847 -44.7497 GPRESSAVG: 663000 13.3175 -0.0623552 -6.07984 -0.465849 26.6054 20.4492 -5.74794 20.4178 -44.9073 TIMING: 663000 CPU: 1859.78, 0.00258483/step Wall: 1859.78, 0.00258483/step, 3.11401 hours remaining, 207.304688 MB of memory in use. ENERGY: 663000 632.5982 1752.6356 1739.1740 91.5001 -211911.0978 17799.8327 0.0000 0.0000 34654.7824 -155240.5748 300.5442 -189895.3572 -155145.4580 299.9226 -257.1696 -222.0513 562801.9824 -1.5834 -1.6614 PRESSURE: 664000 -315.171 -92.1048 150.772 -92.1044 -43.7004 -179.771 150.773 -179.771 -232.859 GPRESSURE: 664000 -274.127 -137.801 151.199 -53.693 -67.6856 -182.193 106.274 -178.73 -143.802 PRESSAVG: 664000 41.7167 -25.7342 -1.26341 -25.7342 -16.7057 -32.2516 -1.26349 -32.2516 3.33907 GPRESSAVG: 664000 41.6003 -26.1656 -1.42255 -25.4418 -16.6427 -31.7697 -1.10334 -32.3429 3.53267 TIMING: 664000 CPU: 1862.36, 0.00257992/step Wall: 1862.36, 0.00257992/step, 3.10737 hours remaining, 207.304688 MB of memory in use. ENERGY: 664000 611.4612 1786.9510 1732.0106 99.4376 -211772.7352 17867.3839 0.0000 0.0000 34304.6785 -155370.8124 297.5080 -189675.4909 -155282.6505 299.5973 -197.2432 -161.8714 561404.0602 9.4500 9.4968 LDB: ============= START OF LOAD BALANCING ============== 1866.39 LDB: ============== END OF LOAD BALANCING =============== 1866.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1866.39 LDB: ============= START OF LOAD BALANCING ============== 1866.65 LDB: Largest compute 5842 load 0.018389 is 15.5% of average load 0.118965 LDB: Average compute 0.001337 is 1.1% of average load 0.118965 LDB: TIME 1866.66 LOAD: AVG 0.118965 MAX 0.165279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.723 MB LDB: TIME 1866.66 LOAD: AVG 0.118965 MAX 0.165279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.797 MB LDB: TIME 1866.66 LOAD: AVG 0.118965 MAX 0.165279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1866.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1866.66 WRITING VELOCITIES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 665000 WRITING COORDINATES TO RESTART FILE AT STEP 665000 FINISHED WRITING RESTART COORDINATES PRESSURE: 665000 8.71061 54.8332 -98.6815 54.8338 -98.3636 67.8277 -98.6824 67.8277 204.219 GPRESSURE: 665000 11.4926 0.465339 -131.497 98.6282 -51.741 12.1489 -62.9292 83.513 248.931 PRESSAVG: 665000 -29.2541 -0.801049 -76.4232 -0.801063 12.4469 2.28019 -76.4232 2.28016 23.3333 GPRESSAVG: 665000 -29.1774 -0.767236 -76.5311 -1.2253 12.1781 2.60115 -76.3881 2.19835 23.4703 TIMING: 665000 CPU: 1864.98, 0.00262126/step Wall: 1864.98, 0.00262126/step, 3.15643 hours remaining, 208.441406 MB of memory in use. ENERGY: 665000 573.3520 1761.6627 1716.4886 106.6923 -212137.6435 18175.0217 0.0000 0.0000 34424.1368 -155380.2894 298.5440 -189804.4262 -155282.1209 299.3115 38.1888 69.5608 561725.5159 2.1754 2.1570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 665000 PRESSURE: 666000 -100.555 187.552 188.195 187.553 -191.837 91.848 188.194 91.8478 -363.256 GPRESSURE: 666000 -47.2736 220.21 252.205 110.305 -169.599 104.556 170.34 54.2574 -338.877 PRESSAVG: 666000 -19.7868 0.880242 17.02 0.880237 18.0728 4.28274 17.02 4.28279 -2.94966 GPRESSAVG: 666000 -20.0298 1.86197 17.383 0.63381 18.0119 4.05023 16.6878 4.84165 -2.88726 TIMING: 666000 CPU: 1867.54, 0.00255503/step Wall: 1867.54, 0.00255503/step, 3.07597 hours remaining, 208.441406 MB of memory in use. ENERGY: 666000 615.5343 1750.4248 1740.2316 118.0583 -212554.2862 18169.7134 0.0000 0.0000 34602.2487 -155558.0751 300.0886 -190160.3238 -155465.8614 298.6030 -218.5495 -185.2501 560791.5436 -1.5546 -1.6351 PRESSURE: 667000 50 -8.69287 146.106 -8.69202 -13.5872 57.8673 146.107 57.869 -143.45 GPRESSURE: 667000 94.9171 48.2732 -1.1853 -90.5127 -3.46931 49.3844 169.76 22.9168 -85.0053 PRESSAVG: 667000 39.2644 7.56454 3.74666 7.56457 -9.84617 28.9668 3.74665 28.9669 -9.39309 GPRESSAVG: 667000 39.2926 6.98414 3.74902 7.72975 -9.87741 29.1503 4.17271 28.5436 -9.46607 TIMING: 667000 CPU: 1870.1, 0.00256046/step Wall: 1870.1, 0.00256046/step, 3.0818 hours remaining, 208.441406 MB of memory in use. ENERGY: 667000 590.1545 1742.0204 1715.7255 100.6832 -212823.9787 18463.2117 0.0000 0.0000 34561.5730 -155650.6104 299.7359 -190212.1834 -155553.7287 298.3306 -35.6789 2.1475 562905.1885 6.6751 6.6497 PRESSURE: 668000 -24.7655 -71.7742 123.115 -71.7748 -122.988 -2.99257 123.115 -2.99325 -244.18 GPRESSURE: 668000 7.56493 -90.2609 119.79 -70.804 -112.303 41.2162 55.0348 10.6083 -190.766 PRESSAVG: 668000 12.1824 3.3418 -14.7619 3.34183 -18.7743 -1.67714 -14.7619 -1.67713 7.92185 GPRESSAVG: 668000 11.8344 3.13013 -15.1091 3.54495 -18.4939 -1.58757 -14.9299 -1.69287 7.96568 TIMING: 668000 CPU: 1872.67, 0.00257065/step Wall: 1872.67, 0.00257065/step, 3.09335 hours remaining, 208.441406 MB of memory in use. ENERGY: 668000 576.4666 1800.4097 1744.1907 99.2502 -212220.1901 18101.2626 0.0000 0.0000 34354.3579 -155544.2525 297.9388 -189898.6103 -155448.3688 298.8484 -130.6445 -98.5013 563981.3511 0.4433 0.4354 LDB: ============= START OF LOAD BALANCING ============== 1876.7 LDB: ============== END OF LOAD BALANCING =============== 1876.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1876.7 LDB: ============= START OF LOAD BALANCING ============== 1876.96 LDB: Largest compute 5842 load 0.020729 is 17.4% of average load 0.118904 LDB: Average compute 0.001346 is 1.1% of average load 0.118904 LDB: TIME 1876.96 LOAD: AVG 0.118904 MAX 0.167346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.031 MB LDB: TIME 1876.96 LOAD: AVG 0.118904 MAX 0.167346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: TIME 1876.96 LOAD: AVG 0.118904 MAX 0.167346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.234 MB LDB: ============== END OF LOAD BALANCING =============== 1876.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1876.97 PRESSURE: 669000 -181.63 80.7846 17.4623 80.7844 -14.7719 -121.461 17.4612 -121.462 -4.81002 GPRESSURE: 669000 -136.386 25.6287 40.1818 125.678 20.7444 -127.672 0.420834 -74.5687 25.6978 PRESSAVG: 669000 22.6629 19.8244 -22.6831 19.8244 -16.7514 7.36669 -22.6831 7.36674 -11.0618 GPRESSAVG: 669000 22.4738 19.6027 -23.3137 20.3835 -16.5997 6.86736 -22.6245 7.49952 -11.0201 TIMING: 669000 CPU: 1875.26, 0.00258785/step Wall: 1875.26, 0.00258785/step, 3.11333 hours remaining, 207.746094 MB of memory in use. ENERGY: 669000 596.4535 1770.2362 1726.7547 89.0766 -212768.3512 18363.7721 0.0000 0.0000 34579.7568 -155642.3013 299.8936 -190222.0581 -155547.3133 298.4894 -67.0707 -29.9814 560203.1268 -1.7168 -1.7153 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 670000 WRITING COORDINATES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART COORDINATES PRESSURE: 670000 -70.2239 8.27216 -20.3137 8.27233 124.478 236.449 -20.3134 236.45 -115.24 GPRESSURE: 670000 -33.4422 -41.1811 -40.7775 21.9536 113.305 272.773 -1.20519 237.157 -37.4576 PRESSAVG: 670000 -18.4341 -9.90866 -2.16457 -9.90867 35.0446 9.17926 -2.16457 9.17932 1.04323 GPRESSAVG: 670000 -18.4511 -9.87329 -1.49056 -10.2109 34.8965 9.30398 -2.61054 9.0791 0.973582 TIMING: 670000 CPU: 1877.84, 0.00258163/step Wall: 1877.84, 0.00258163/step, 3.10513 hours remaining, 208.074219 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: 670000 626.4465 1730.0412 1703.9427 98.6364 -211999.2077 18065.3693 0.0000 0.0000 34427.0039 -155347.7676 298.5688 -189774.7715 -155260.1941 298.9459 -20.3284 14.1352 560326.6605 5.8846 5.8063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 670000 WRITING VELOCITIES TO RESTART FILE AT STEP 670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 671000 -74.7697 -73.9745 -51.2563 -73.9746 -250.607 5.32409 -51.2556 5.3232 -108.519 GPRESSURE: 671000 26.6164 -68.1848 -64.7672 -56.4357 -278.684 -79.0995 -76.7416 20.4498 -71.0696 PRESSAVG: 671000 -4.78287 9.66398 0.401281 9.66395 -0.195194 -1.96416 0.401289 -1.96416 0.0224715 GPRESSAVG: 671000 -4.79882 10.2582 0.231928 9.35241 -0.286911 -2.1854 0.842747 -2.24543 0.4356 TIMING: 671000 CPU: 1880.42, 0.00258034/step Wall: 1880.42, 0.00258034/step, 3.10286 hours remaining, 208.074219 MB of memory in use. ENERGY: 671000 591.2974 1828.6901 1718.0158 103.5673 -212146.9866 17969.4518 0.0000 0.0000 34245.9993 -155689.9650 296.9991 -189935.9643 -155593.2714 299.4801 -144.6319 -107.7125 561491.5295 -1.6519 -1.5500 PRESSURE: 672000 -371.792 39.5666 21.7646 39.5672 -404.446 -146.015 21.7642 -146.017 -80.7449 GPRESSURE: 672000 -352.815 2.21597 69.2612 -3.71036 -431.04 -152.092 10.0383 -50.0813 29.9678 PRESSAVG: 672000 -2.90174 -5.45264 5.71189 -5.45261 2.54977 -12.2212 5.71189 -12.2211 14.0145 GPRESSAVG: 672000 -2.9359 -6.04107 5.87489 -5.46625 2.5408 -11.8783 5.8417 -12.17 14.1513 TIMING: 672000 CPU: 1882.99, 0.00257172/step Wall: 1882.99, 0.00257172/step, 3.09178 hours remaining, 208.074219 MB of memory in use. ENERGY: 672000 619.4803 1753.4445 1730.8427 101.9662 -211968.6351 17837.2544 0.0000 0.0000 34232.2105 -155693.4364 296.8795 -189925.6469 -155596.7031 298.2085 -285.6610 -251.2956 560686.4079 4.5542 4.5854 LDB: ============= START OF LOAD BALANCING ============== 1887.02 LDB: ============== END OF LOAD BALANCING =============== 1887.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1887.02 LDB: ============= START OF LOAD BALANCING ============== 1887.28 LDB: Largest compute 5842 load 0.021933 is 18.4% of average load 0.118962 LDB: Average compute 0.001344 is 1.1% of average load 0.118962 LDB: TIME 1887.28 LOAD: AVG 0.118962 MAX 0.167721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.805 MB LDB: TIME 1887.28 LOAD: AVG 0.118962 MAX 0.167721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: TIME 1887.28 LOAD: AVG 0.118962 MAX 0.167721 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.875 MB LDB: ============== END OF LOAD BALANCING =============== 1887.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1887.29 PRESSURE: 673000 -155.535 -107.334 97.8629 -107.334 -197.586 35.3384 97.863 35.3407 -342.504 GPRESSURE: 673000 -151.685 15.7647 155.807 -124.008 -161.521 38.8419 60.5717 31.6851 -291.958 PRESSAVG: 673000 1.1467 9.69791 -28.5281 9.69791 -48.2647 -31.0748 -28.5281 -31.0748 51.5704 GPRESSAVG: 673000 1.18945 10.0813 -29.0828 9.67252 -48.0793 -31.3943 -28.5221 -31.1387 51.3883 TIMING: 673000 CPU: 1885.57, 0.0025843/step Wall: 1885.57, 0.0025843/step, 3.10618 hours remaining, 207.488281 MB of memory in use. ENERGY: 673000 599.1764 1770.0930 1748.4450 105.7713 -211922.2950 17768.8775 0.0000 0.0000 34513.0887 -155416.8431 299.3154 -189929.9318 -155325.0271 298.6900 -231.8749 -201.7212 562154.2642 1.4841 1.4995 PRESSURE: 674000 -148.465 87.7098 160.771 87.7103 12.7944 -64.4256 160.77 -64.4279 -97.5811 GPRESSURE: 674000 -193.553 142.179 157.811 123.301 40.2688 -102.747 87.2268 -27.6657 19.1667 PRESSAVG: 674000 24.3486 3.97031 28.2917 3.97028 -0.264721 10.4931 28.2917 10.493 -12.6389 GPRESSAVG: 674000 24.1579 4.30257 28.7879 4.07989 -0.216454 10.3403 27.9355 10.6141 -12.6222 TIMING: 674000 CPU: 1888.14, 0.00257084/step Wall: 1888.14, 0.00257084/step, 3.0893 hours remaining, 207.687500 MB of memory in use. ENERGY: 674000 634.6106 1755.4928 1760.6779 103.8419 -212740.2554 18387.9559 0.0000 0.0000 34575.8083 -155521.8678 299.8593 -190097.6761 -155423.6687 299.0423 -77.7505 -44.7058 560570.0902 3.8150 3.7731 PRESSURE: 675000 -83.8892 30.4823 59.7061 30.4817 -145.888 -115.828 59.7065 -115.829 88.929 GPRESSURE: 675000 -86.6468 6.5764 93.1085 112.796 -123.485 -252.967 37.5604 2.03792 167.864 PRESSAVG: 675000 -13.4339 -6.02699 18.9717 -6.027 -12.0281 -15.6492 18.9717 -15.6492 50.044 GPRESSAVG: 675000 -13.2311 -6.60481 18.7123 -5.80131 -12.4409 -15.1986 18.5604 -15.8212 50.1557 TIMING: 675000 CPU: 1890.72, 0.00257685/step Wall: 1890.72, 0.00257685/step, 3.09579 hours remaining, 207.687500 MB of memory in use. ENERGY: 675000 552.0057 1752.4910 1741.6009 89.4525 -212195.7914 18155.5760 0.0000 0.0000 34380.0444 -155524.6209 298.1616 -189904.6653 -155436.8904 298.6281 -46.9492 -14.0893 562427.8611 8.1940 8.1612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 675000 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: 676000 -50.0366 -179.254 100.181 -179.253 -182.764 -260.254 100.182 -260.254 -3.74392 GPRESSURE: 676000 -5.11482 -105.619 81.3419 -269.012 -178.699 -200.145 2.22908 -230.928 38.8273 PRESSAVG: 676000 -8.73521 20.4251 -14.6433 20.4251 22.179 -25.5782 -14.6433 -25.5782 -16.2359 GPRESSAVG: 676000 -8.35604 20.3894 -14.6393 20.4629 22.2092 -25.7809 -14.0932 -25.8216 -16.3464 TIMING: 676000 CPU: 1893.36, 0.00263504/step Wall: 1893.36, 0.00263504/step, 3.16497 hours remaining, 207.816406 MB of memory in use. ENERGY: 676000 584.9766 1752.2369 1751.3037 124.1134 -212324.5398 18145.3049 0.0000 0.0000 34537.8208 -155428.7834 299.5299 -189966.6043 -155332.4500 298.6656 -78.8482 -48.3288 561723.6908 -0.9307 -0.8311 LDB: ============= START OF LOAD BALANCING ============== 1897.38 LDB: ============== END OF LOAD BALANCING =============== 1897.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1897.38 LDB: ============= START OF LOAD BALANCING ============== 1897.64 LDB: Largest compute 5841 load 0.021718 is 18.3% of average load 0.118855 LDB: Average compute 0.001341 is 1.1% of average load 0.118855 LDB: TIME 1897.64 LOAD: AVG 0.118855 MAX 0.168774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.516 MB LDB: TIME 1897.64 LOAD: AVG 0.118855 MAX 0.168774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 1897.65 LOAD: AVG 0.118855 MAX 0.168774 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1897.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1897.65 PRESSURE: 677000 -0.268093 193.355 9.9067 193.355 192.194 96.0162 9.90783 96.0167 176.88 GPRESSURE: 677000 30.1068 137.396 -13.1258 233.587 205.332 18.2647 18.4165 132.599 226.292 PRESSAVG: 677000 -18.3829 -25.7679 1.81052 -25.7679 36.2095 -6.98705 1.81051 -6.98709 -20.6378 GPRESSAVG: 677000 -18.4905 -25.4713 1.77964 -26.0643 36.3115 -6.86071 1.88328 -7.19735 -20.6717 TIMING: 677000 CPU: 1895.93, 0.0025771/step Wall: 1895.93, 0.0025771/step, 3.09467 hours remaining, 208.316406 MB of memory in use. ENERGY: 677000 554.3337 1764.1855 1738.9311 105.0012 -212344.7167 18332.4219 0.0000 0.0000 34804.9145 -155044.9289 301.8463 -189849.8434 -154962.6655 299.7586 122.9352 153.9105 560879.3224 -0.9371 -0.9502 PRESSURE: 678000 278.286 -14.1058 -235.271 -14.1061 61.8699 168.058 -235.272 168.057 171.132 GPRESSURE: 678000 341.985 5.68688 -332.782 -9.1401 100.222 242.107 -201.294 172.625 176.111 PRESSAVG: 678000 -6.05569 8.41106 -11.4883 8.41107 6.76587 -7.86299 -11.4883 -7.86296 12.7263 GPRESSAVG: 678000 -5.63154 8.34866 -11.4239 8.69011 6.54704 -7.9406 -11.939 -7.62852 12.5884 TIMING: 678000 CPU: 1898.5, 0.00256845/step Wall: 1898.5, 0.00256845/step, 3.08357 hours remaining, 208.515625 MB of memory in use. ENERGY: 678000 613.7689 1830.1450 1723.0579 98.3856 -212616.7212 18384.9234 0.0000 0.0000 34439.1923 -155527.2482 298.6745 -189966.4405 -155443.7395 299.8950 170.4291 206.1061 559363.1407 4.4788 4.5013 PRESSURE: 679000 241.102 6.88357 -98.4816 6.88385 102.33 -146.151 -98.4815 -146.152 3.95621 GPRESSURE: 679000 235.767 46.524 -159.637 74.0453 98.5175 -124.8 32.6951 -161.902 124.71 PRESSAVG: 679000 20.9308 8.28568 16.29 8.28568 -8.08484 -10.6338 16.29 -10.6339 -8.3492 GPRESSAVG: 679000 20.5726 8.67566 15.9563 7.83996 -7.87426 -10.8059 16.634 -10.6164 -8.18506 TIMING: 679000 CPU: 1901.07, 0.00256688/step Wall: 1901.07, 0.00256688/step, 3.08097 hours remaining, 208.515625 MB of memory in use. ENERGY: 679000 602.5721 1739.4851 1765.3062 94.6983 -212685.8261 18437.3997 0.0000 0.0000 34792.6092 -155253.7555 301.7396 -190046.3648 -155157.7230 299.5705 115.7962 152.9979 560406.4446 1.4989 1.5044 PRESSURE: 680000 -277.927 8.8468 70.0407 8.84667 -191.793 -94.5268 70.0411 -94.526 -85.5331 GPRESSURE: 680000 -217.956 44.7143 132.529 7.48171 -155.463 -122.932 -4.14878 -72.2278 -72.6742 PRESSAVG: 680000 11.0726 32.0786 24.4802 32.0787 -26.0272 0.227875 24.4802 0.227908 16.4828 GPRESSAVG: 680000 11.1833 32.0437 24.5025 32.4119 -26.0751 0.419112 24.264 0.259347 16.2358 TIMING: 680000 CPU: 1903.64, 0.00257316/step Wall: 1903.64, 0.00257316/step, 3.08779 hours remaining, 208.515625 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: 680000 588.1018 1796.6010 1716.3364 105.2846 -211571.4880 17726.9303 0.0000 0.0000 34543.9163 -155094.3176 299.5828 -189638.2339 -155000.4102 299.6484 -185.0842 -148.6975 561270.6813 0.5094 0.4480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 680000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 680000 WRITING COORDINATES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 680000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1907.77 LDB: ============== END OF LOAD BALANCING =============== 1907.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1907.77 LDB: ============= START OF LOAD BALANCING ============== 1908.03 LDB: Largest compute 5841 load 0.021322 is 17.9% of average load 0.118930 LDB: Average compute 0.001340 is 1.1% of average load 0.118930 LDB: TIME 1908.03 LOAD: AVG 0.11893 MAX 0.170061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.062 MB LDB: TIME 1908.03 LOAD: AVG 0.11893 MAX 0.170061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.262 MB LDB: TIME 1908.03 LOAD: AVG 0.11893 MAX 0.170061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1908.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1908.04 PRESSURE: 681000 -74.4772 -83.92 -83.9081 -83.921 -199.167 -166.916 -83.9094 -166.916 -142.206 GPRESSURE: 681000 -31.7285 -42.8385 -72.77 -64.751 -119.633 -197.38 -87.5083 -59.8373 -157.476 PRESSAVG: 681000 6.86679 -23.6345 28.6344 -23.6344 -12.6113 30.3732 28.6344 30.3732 -3.686 GPRESSAVG: 681000 6.79603 -23.9482 28.8286 -23.1933 -12.6988 30.2613 28.9033 29.7718 -3.6694 TIMING: 681000 CPU: 1906.33, 0.00269053/step Wall: 1906.33, 0.00269053/step, 3.22789 hours remaining, 207.285156 MB of memory in use. ENERGY: 681000 609.3156 1741.9152 1762.7743 102.5349 -212137.2338 18042.4971 0.0000 0.0000 34585.6714 -155292.5253 299.9449 -189878.1967 -155197.9716 299.9752 -138.6167 -102.9457 562136.9822 -3.1435 -3.1907 PRESSURE: 682000 -167.495 -23.0948 -137.448 -23.0958 145.627 -59.2372 -137.449 -59.2379 -140.271 GPRESSURE: 682000 -96.6972 28.9156 -97.8298 -50.5093 188.25 -30.9036 -160.784 -19.795 -161.968 PRESSAVG: 682000 35.7759 -14.4887 15.8131 -14.4887 -14.3495 15.8722 15.8131 15.8722 -10.8985 GPRESSAVG: 682000 35.8578 -14.9469 15.6114 -14.2591 -14.3565 15.5073 15.6069 16.4724 -11.0248 TIMING: 682000 CPU: 1908.91, 0.00257223/step Wall: 1908.91, 0.00257223/step, 3.08524 hours remaining, 207.285156 MB of memory in use. ENERGY: 682000 615.6273 1782.6027 1760.6582 103.9234 -212330.6783 18177.6260 0.0000 0.0000 34334.5023 -155555.7385 297.7666 -189890.2408 -155463.3292 299.3950 -54.0465 -23.4715 560573.2013 3.5093 3.4922 PRESSURE: 683000 -59.0919 59.5113 -137.056 59.5112 5.6644 -10.9201 -137.055 -10.9197 -165.672 GPRESSURE: 683000 -23.6195 103.484 -203.954 67.4222 -29.1724 -72.1025 -64.9947 8.42022 -67.071 PRESSAVG: 683000 17.1147 14.5665 19.2059 14.5665 16.8076 0.0478683 19.2059 0.0478252 -30.6459 GPRESSAVG: 683000 17.2433 15.155 18.9957 14.0921 16.7544 0.288666 19.6361 -0.0882266 -30.7373 TIMING: 683000 CPU: 1911.48, 0.00257894/step Wall: 1911.48, 0.00257894/step, 3.09257 hours remaining, 207.285156 MB of memory in use. ENERGY: 683000 590.8732 1804.2926 1761.3579 123.6840 -212378.8762 18299.4610 0.0000 0.0000 34504.9465 -155294.2609 299.2448 -189799.2074 -155200.2599 298.9993 -73.0331 -39.9543 561612.2101 1.0922 1.0868 PRESSURE: 684000 -258.759 23.152 -85.2674 23.1525 -206.828 151.118 -85.2668 151.119 87.5061 GPRESSURE: 684000 -195.486 18.3701 -108.673 3.66704 -172.949 105.387 -87.9938 211.107 95.9628 PRESSAVG: 684000 33.6195 -33.2341 -6.25903 -33.2341 -1.2523 37.596 -6.25906 37.596 -8.65881 GPRESSAVG: 684000 33.198 -33.7193 -6.28765 -32.6532 -1.0534 37.8615 -6.58803 37.8498 -8.39867 TIMING: 684000 CPU: 1914.07, 0.00258145/step Wall: 1914.07, 0.00258145/step, 3.09487 hours remaining, 207.285156 MB of memory in use. ENERGY: 684000 603.0311 1805.2710 1746.5310 110.0093 -212040.2546 17995.6478 0.0000 0.0000 34563.3011 -155216.4634 299.7509 -189779.7645 -155121.9962 299.6748 -126.0272 -90.8242 563344.1123 7.9028 7.9153 LDB: ============= START OF LOAD BALANCING ============== 1918.09 LDB: ============== END OF LOAD BALANCING =============== 1918.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1918.09 LDB: ============= START OF LOAD BALANCING ============== 1918.35 LDB: Largest compute 5841 load 0.021242 is 17.9% of average load 0.118921 LDB: Average compute 0.001342 is 1.1% of average load 0.118921 LDB: TIME 1918.35 LOAD: AVG 0.118921 MAX 0.16802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.312 MB LDB: TIME 1918.35 LOAD: AVG 0.118921 MAX 0.16802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: TIME 1918.35 LOAD: AVG 0.118921 MAX 0.16802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1918.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1918.36 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 685000 WRITING COORDINATES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART COORDINATES PRESSURE: 685000 -289.798 -25.8279 -126.81 -25.8287 -353.779 213.231 -126.809 213.231 -71.5372 GPRESSURE: 685000 -244.832 10.9467 -61.0316 -37.7365 -328.392 221.348 -126.032 140.617 -33.3326 PRESSAVG: 685000 -26.085 12.9552 -1.98371 12.9552 9.03776 3.07191 -1.98373 3.07186 22.0117 GPRESSAVG: 685000 -25.8396 13.2664 -2.05266 12.7543 9.10125 2.75555 -1.97628 3.03401 21.7902 TIMING: 685000 CPU: 1916.65, 0.00258859/step Wall: 1916.65, 0.00258859/step, 3.10272 hours remaining, 206.828125 MB of memory in use. ENERGY: 685000 589.7056 1793.9864 1773.3611 92.9494 -212188.9924 17961.7377 0.0000 0.0000 34553.0676 -155424.1847 299.6621 -189977.2523 -155320.9922 299.4769 -238.3711 -202.1854 562696.1040 1.6548 1.6840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 685000 WRITING VELOCITIES TO RESTART FILE AT STEP 685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 686000 -309.518 -3.66301 -43.758 -3.66296 -230.975 204.947 -43.7575 204.946 -223.707 GPRESSURE: 686000 -287.367 9.94186 -99.8715 -50.905 -184.3 134.039 -36.1789 197.504 -191.25 PRESSAVG: 686000 29.9067 7.01426 22.3999 7.01425 -21.5046 -0.616913 22.3999 -0.61689 -0.376216 GPRESSAVG: 686000 30.0343 6.7225 22.4851 6.79601 -21.5062 -0.188956 22.5189 -0.714838 -0.511177 TIMING: 686000 CPU: 1919.23, 0.00257928/step Wall: 1919.23, 0.00257928/step, 3.09084 hours remaining, 206.828125 MB of memory in use. ENERGY: 686000 628.5094 1863.3053 1748.0487 120.3678 -212226.3646 18010.1659 0.0000 0.0000 34569.9004 -155286.0671 299.8081 -189855.9676 -155196.7691 299.8527 -254.7331 -220.9723 563055.4063 2.6753 2.6723 PRESSURE: 687000 36.8499 72.9888 15.2882 72.9891 60.0892 -4.72376 15.2892 -4.72407 169.149 GPRESSURE: 687000 54.2653 52.0398 0.706488 59.2447 81.7055 -39.7755 4.08328 -48.7525 214.101 PRESSAVG: 687000 9.97953 34.3057 10.5171 34.3057 1.83671 5.7391 10.5171 5.73914 -17.3692 GPRESSAVG: 687000 9.61211 34.2334 10.2243 34.5219 2.01927 5.38175 10.4597 5.90592 -17.0583 TIMING: 687000 CPU: 1921.8, 0.00256257/step Wall: 1921.8, 0.00256257/step, 3.07011 hours remaining, 206.828125 MB of memory in use. ENERGY: 687000 626.0563 1785.5338 1774.2930 111.4167 -212434.6672 18315.7065 0.0000 0.0000 34472.6772 -155348.9838 298.9649 -189821.6609 -155265.3476 299.3143 88.6960 116.6906 560967.0069 -1.8510 -1.8090 PRESSURE: 688000 -133.743 -99.648 -54.7115 -99.6475 -80.8184 36.9949 -54.7104 36.9945 42.6373 GPRESSURE: 688000 -97.1775 -173.68 26.492 29.8152 3.12956 60.1162 -177.545 45.1031 31.163 PRESSAVG: 688000 15.9955 9.06928 3.73745 9.06923 19.0858 -16.8762 3.73743 -16.8762 -23.6579 GPRESSAVG: 688000 16.271 9.31372 4.074 9.32857 19.2848 -16.2102 3.48616 -17.3793 -23.8648 TIMING: 688000 CPU: 1924.36, 0.0025613/step Wall: 1924.36, 0.0025613/step, 3.06787 hours remaining, 206.828125 MB of memory in use. ENERGY: 688000 620.5022 1792.0776 1739.7580 94.8579 -212449.5990 18273.3414 0.0000 0.0000 34422.0372 -155507.0247 298.5258 -189929.0619 -155417.1678 299.0378 -57.3081 -20.9616 561801.6587 3.8078 3.8970 LDB: ============= START OF LOAD BALANCING ============== 1928.39 LDB: ============== END OF LOAD BALANCING =============== 1928.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1928.39 LDB: ============= START OF LOAD BALANCING ============== 1928.65 LDB: Largest compute 5842 load 0.020738 is 17.4% of average load 0.118931 LDB: Average compute 0.001339 is 1.1% of average load 0.118931 LDB: TIME 1928.65 LOAD: AVG 0.118931 MAX 0.166739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.988 MB LDB: TIME 1928.65 LOAD: AVG 0.118931 MAX 0.166739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: TIME 1928.65 LOAD: AVG 0.118931 MAX 0.166739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1928.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1928.66 PRESSURE: 689000 19.1854 -5.12785 -89.5977 -5.12869 -23.5692 29.4664 -89.5979 29.4667 100.194 GPRESSURE: 689000 105.243 -37.1226 -133.684 43.0886 -8.04792 -4.64277 -120.184 93.5186 103.116 PRESSAVG: 689000 33.0158 -29.5723 24.7475 -29.5723 -31.1383 -21.0831 24.7475 -21.0831 -1.60868 GPRESSAVG: 689000 32.857 -29.4411 24.7438 -29.5687 -31.3526 -21.5169 25.1005 -20.7474 -1.53231 TIMING: 689000 CPU: 1926.95, 0.00259381/step Wall: 1926.95, 0.00259381/step, 3.10608 hours remaining, 206.464844 MB of memory in use. ENERGY: 689000 579.2332 1801.7812 1772.6574 104.5662 -212483.8074 18358.0148 0.0000 0.0000 34275.5521 -155592.0025 297.2554 -189867.5546 -155503.8001 298.7082 31.9368 66.7704 563618.4101 0.0896 -0.0093 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 690000 WRITING COORDINATES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 690000 12.4454 -77.0715 -77.3902 -77.0714 -134.685 105.206 -77.3899 105.206 172.995 GPRESSURE: 690000 22.1491 -73.6981 -54.8009 -80.7314 -70.5441 143.118 -39.1002 75.271 209.354 PRESSAVG: 690000 -33.8732 23.3588 12.8281 23.3588 5.9685 -2.97825 12.828 -2.97825 11.8504 GPRESSAVG: 690000 -34.0192 23.3433 12.8344 23.3936 6.07049 -3.34385 12.5383 -3.00027 11.6817 TIMING: 690000 CPU: 1929.61, 0.00266027/step Wall: 1929.61, 0.00266027/step, 3.18493 hours remaining, 206.464844 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: 690000 603.1615 1810.6735 1755.8471 106.2371 -212287.9522 18217.8620 0.0000 0.0000 34457.4836 -155336.6873 298.8332 -189794.1709 -155241.0955 298.6804 16.9187 53.6531 560473.0830 -5.3515 -5.4223 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 690000 WRITING VELOCITIES TO RESTART FILE AT STEP 690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 691000 -0.93057 -215.535 75.3936 -215.534 106.302 9.60417 75.3929 9.60669 86.1347 GPRESSURE: 691000 13.0424 -157.112 49.2211 -261.698 180.452 -59.7565 19.2514 46.6328 99.6041 PRESSAVG: 691000 -16.4725 0.685603 -28.1413 0.685655 3.58943 -24.2705 -28.1413 -24.2704 9.15082 GPRESSAVG: 691000 -16.539 0.995479 -28.4292 0.924717 3.74702 -24.3144 -27.9633 -24.4235 9.03696 TIMING: 691000 CPU: 1932.2, 0.00259333/step Wall: 1932.2, 0.00259333/step, 3.10407 hours remaining, 206.464844 MB of memory in use. ENERGY: 691000 608.5967 1826.0599 1753.1135 113.8839 -212194.5110 18323.1382 0.0000 0.0000 34349.8169 -155219.9019 297.8994 -189569.7188 -155131.9082 299.5775 63.8354 97.6997 560637.2269 -1.2441 -1.2517 PRESSURE: 692000 -403.632 -147.2 39.6711 -147.199 137.125 90.9958 39.67 90.9952 -18.4808 GPRESSURE: 692000 -366.138 -220.551 -11.1071 -138.058 167.296 151.978 43.9921 7.11654 -5.32894 PRESSAVG: 692000 -26.4117 9.64479 -16.8658 9.64481 -7.02056 23.5713 -16.8658 23.5713 31.0634 GPRESSAVG: 692000 -26.3682 9.49691 -16.9021 9.66108 -6.96741 23.8684 -17.1875 23.5294 31.0006 TIMING: 692000 CPU: 1934.78, 0.0025776/step Wall: 1934.78, 0.0025776/step, 3.08453 hours remaining, 206.464844 MB of memory in use. ENERGY: 692000 598.8269 1803.3719 1739.1143 103.6808 -211830.7269 17963.8745 0.0000 0.0000 34515.2607 -155106.5978 299.3342 -189621.8585 -155015.8292 299.6729 -94.9957 -68.0571 562049.6642 -0.7896 -0.7783 LDB: ============= START OF LOAD BALANCING ============== 1938.81 LDB: ============== END OF LOAD BALANCING =============== 1938.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1938.81 LDB: ============= START OF LOAD BALANCING ============== 1939.07 LDB: Largest compute 5842 load 0.020595 is 17.3% of average load 0.118897 LDB: Average compute 0.001342 is 1.1% of average load 0.118897 LDB: TIME 1939.07 LOAD: AVG 0.118897 MAX 0.16756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 1939.07 LOAD: AVG 0.118897 MAX 0.16756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: TIME 1939.07 LOAD: AVG 0.118897 MAX 0.16756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: ============== END OF LOAD BALANCING =============== 1939.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1939.08 PRESSURE: 693000 27.5575 103.535 -127.862 103.535 54.2865 -27.313 -127.863 -27.3136 184.092 GPRESSURE: 693000 67.8248 49.0052 -206.068 164.573 107.903 -24.4981 -50.7998 -23.1983 192.069 PRESSAVG: 693000 47.3978 9.39018 3.13476 9.39017 -3.79898 -9.93952 3.13475 -9.93953 -16.6138 GPRESSAVG: 693000 47.2531 9.68286 2.65996 9.07729 -3.61587 -9.8902 3.42498 -9.9476 -16.7088 TIMING: 693000 CPU: 1937.37, 0.0025858/step Wall: 1937.37, 0.0025858/step, 3.09362 hours remaining, 206.722656 MB of memory in use. ENERGY: 693000 601.0094 1815.2673 1753.1706 92.0913 -212525.5254 18288.5124 0.0000 0.0000 34923.6348 -155051.8396 302.8759 -189975.4744 -154944.3893 300.4320 88.6454 122.5988 560529.7463 8.9950 8.9761 PRESSURE: 694000 76.954 121.448 56.1485 121.449 -191.269 51.6598 56.149 51.6606 72.3872 GPRESSURE: 694000 112.644 99.3199 92.3914 128.869 -161.744 65.3604 66.6525 69.6738 116.116 PRESSAVG: 694000 8.60976 38.3215 5.65451 38.3215 -31.1937 -0.0870643 5.65452 -0.0870211 51.5018 GPRESSAVG: 694000 8.4924 38.2164 6.05414 38.5143 -31.3683 0.0972548 5.41583 0.358174 51.9268 TIMING: 694000 CPU: 1939.95, 0.0025793/step Wall: 1939.95, 0.0025793/step, 3.08513 hours remaining, 206.792969 MB of memory in use. ENERGY: 694000 594.2492 1753.6979 1738.5400 94.0401 -212106.8753 18095.9993 0.0000 0.0000 34889.0481 -154941.3008 302.5759 -189830.3489 -154847.2941 300.3239 -13.9760 22.3383 562338.5613 9.6393 9.6837 PRESSURE: 695000 40.008 159.697 172.783 159.697 -1.79165 -39.2823 172.781 -39.2815 78.0999 GPRESSURE: 695000 57.1758 171.154 5.55743 117.603 43.3824 101.765 203.714 -33.8248 118.014 PRESSAVG: 695000 32.8551 0.868722 34.2066 0.86877 -11.9249 6.13351 34.2065 6.13352 11.3551 GPRESSAVG: 695000 32.9377 0.617226 33.6076 0.939996 -11.9687 6.11619 34.4355 6.37573 11.3285 TIMING: 695000 CPU: 1942.52, 0.00257503/step Wall: 1942.52, 0.00257503/step, 3.07931 hours remaining, 206.792969 MB of memory in use. ENERGY: 695000 586.5860 1786.4600 1727.5053 105.8169 -212280.4206 18248.7499 0.0000 0.0000 34248.8767 -155576.4258 297.0240 -189825.3025 -155482.4848 299.2299 38.7721 72.8575 561922.8752 10.7618 10.7658 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 74.2972 96.6556 -100.179 96.6548 -248.768 35.5023 -100.179 35.5006 -72.361 GPRESSURE: 696000 107.608 45.128 -61.3718 136.519 -206.717 -28.6827 -99.5922 65.9725 -46.3223 PRESSAVG: 696000 2.93099 28.688 24.2199 28.688 5.46476 19.6173 24.2199 19.6173 11.3511 GPRESSAVG: 696000 2.87237 29.1276 24.7178 28.6313 5.55763 19.5899 24.0847 19.3568 11.1689 TIMING: 696000 CPU: 1945.21, 0.00268682/step Wall: 1945.21, 0.00268682/step, 3.21224 hours remaining, 206.792969 MB of memory in use. ENERGY: 696000 597.0467 1757.7927 1723.3146 85.5631 -212245.1160 18096.6264 0.0000 0.0000 34568.5040 -155416.2685 299.7960 -189984.7725 -155318.6596 298.7609 -82.2771 -48.4773 561248.9821 6.5823 6.5330 LDB: ============= START OF LOAD BALANCING ============== 1949.24 LDB: ============== END OF LOAD BALANCING =============== 1949.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1949.24 LDB: ============= START OF LOAD BALANCING ============== 1949.5 LDB: Largest compute 5842 load 0.020611 is 17.3% of average load 0.118999 LDB: Average compute 0.001344 is 1.1% of average load 0.118999 LDB: TIME 1949.5 LOAD: AVG 0.118999 MAX 0.167054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.805 MB LDB: TIME 1949.5 LOAD: AVG 0.118999 MAX 0.167054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: TIME 1949.5 LOAD: AVG 0.118999 MAX 0.167054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1949.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1949.51 PRESSURE: 697000 -10.735 50.2992 23.9728 50.3005 -174.128 -110.021 23.9725 -110.021 42.9665 GPRESSURE: 697000 38.9712 35.5482 -5.96813 158.308 -130.519 -70.1464 -10.982 -144.486 46.6805 PRESSAVG: 697000 20.7489 19.4426 -2.48194 19.4426 -29.1076 -12.2054 -2.48194 -12.2054 8.49883 GPRESSAVG: 697000 20.9707 19.653 -2.98465 19.3988 -29.2804 -12.2465 -2.57979 -12.3049 8.13715 TIMING: 697000 CPU: 1947.79, 0.00258094/step Wall: 1947.79, 0.00258094/step, 3.08495 hours remaining, 207.746094 MB of memory in use. ENERGY: 697000 634.1229 1781.4263 1767.9659 109.0401 -212347.4909 18386.7570 0.0000 0.0000 34400.2921 -155267.8866 298.3372 -189668.1787 -155173.9390 299.6368 -47.2987 -14.9557 562177.4633 0.0467 -0.0575 PRESSURE: 698000 -225.438 111.794 -153.659 111.794 -104.352 43.6994 -153.658 43.7002 -63.9413 GPRESSURE: 698000 -234.749 91.3117 -180.42 89.3745 -51.329 79.2378 -177.978 -7.16864 -6.22107 PRESSAVG: 698000 -19.8404 12.6924 -30.3304 12.6924 -2.91871 -19.2045 -30.3304 -19.2045 16.8004 GPRESSAVG: 698000 -19.8693 12.6772 -30.5414 12.5706 -3.13607 -18.6773 -30.1376 -19.5784 16.8633 TIMING: 698000 CPU: 1950.37, 0.00257502/step Wall: 1950.37, 0.00257502/step, 3.07715 hours remaining, 207.746094 MB of memory in use. ENERGY: 698000 580.4896 1761.9936 1777.8184 90.8314 -211672.8223 17808.5613 0.0000 0.0000 34525.2961 -155127.8319 299.4213 -189653.1280 -155030.1836 299.6838 -131.2438 -97.4330 562216.7343 -1.9862 -2.0474 PRESSURE: 699000 -58.2264 -178.509 -76.2924 -178.51 107.806 -37.7202 -76.2936 -37.7198 -30.9634 GPRESSURE: 699000 -69.5204 -87.781 -168.479 -224.863 183.61 42.072 15.8955 23.8261 10.5305 PRESSAVG: 699000 -24.5913 28.5798 11.4186 28.5798 14.1519 -17.2722 11.4187 -17.2723 14.7271 GPRESSAVG: 699000 -24.6467 28.6892 11.1412 28.3647 14.1922 -17.4091 11.2585 -16.9443 14.9508 TIMING: 699000 CPU: 1952.94, 0.00257832/step Wall: 1952.94, 0.00257832/step, 3.08038 hours remaining, 207.746094 MB of memory in use. ENERGY: 699000 587.7486 1755.6935 1761.8980 98.9750 -212137.0733 18175.5451 0.0000 0.0000 34723.5688 -155033.6444 301.1408 -189757.2132 -154938.9087 299.7526 6.2055 41.5402 560948.0721 1.4292 1.4988 PRESSURE: 700000 -246.359 80.4434 54.6911 80.4437 -21.5654 -195.216 54.6916 -195.215 169.926 GPRESSURE: 700000 -219.647 135.678 -7.56682 44.8662 -34.4862 -124.722 108.513 -315.84 249.415 PRESSAVG: 700000 -42.3711 5.54432 -15.3567 5.54431 19.86 2.73401 -15.3567 2.73402 11.8752 GPRESSAVG: 700000 -42.4228 5.77365 -15.0414 5.74143 19.9734 2.38593 -15.2526 3.02206 11.9319 TIMING: 700000 CPU: 1955.51, 0.00257082/step Wall: 1955.51, 0.00257082/step, 3.0707 hours remaining, 207.746094 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: 700000 592.4102 1806.1450 1731.9003 102.1228 -212451.3396 18222.4110 0.0000 0.0000 34615.1540 -155381.1964 300.2006 -189996.3503 -155281.6607 300.0429 -32.6663 -1.5726 562198.9908 -3.5453 -3.5058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 700000 WRITING VELOCITIES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 700000 WRITING COORDINATES TO RESTART FILE AT STEP 700000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 1959.56 LDB: ============== END OF LOAD BALANCING =============== 1959.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1959.56 LDB: ============= START OF LOAD BALANCING ============== 1959.82 LDB: Largest compute 5842 load 0.020682 is 17.4% of average load 0.119047 LDB: Average compute 0.001343 is 1.1% of average load 0.119047 LDB: TIME 1959.82 LOAD: AVG 0.119047 MAX 0.168005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.547 MB LDB: TIME 1959.82 LOAD: AVG 0.119047 MAX 0.168005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.75 MB LDB: TIME 1959.82 LOAD: AVG 0.119047 MAX 0.168005 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.75 MB LDB: ============== END OF LOAD BALANCING =============== 1959.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1959.83 PRESSURE: 701000 80.719 43.9043 -139.356 43.9037 -140.295 83.8227 -139.356 83.822 211.461 GPRESSURE: 701000 78.2608 25.7254 -201.195 63.2859 -85.4117 -12.2519 -100.054 197.268 254.572 PRESSAVG: 701000 -16.523 -5.58926 -10.4147 -5.58928 19.8952 -6.93548 -10.4147 -6.93547 3.12002 GPRESSAVG: 701000 -16.4557 -5.92564 -10.223 -5.5142 20.1159 -6.66542 -10.7228 -7.30219 3.09174 TIMING: 701000 CPU: 1958.12, 0.00260598/step Wall: 1958.12, 0.00260598/step, 3.11198 hours remaining, 207.296875 MB of memory in use. ENERGY: 701000 582.6894 1768.3148 1780.0414 100.2811 -211965.7437 18035.5015 0.0000 0.0000 34322.0807 -155376.8348 297.6589 -189698.9155 -155276.3778 299.0440 50.6282 82.4739 559598.3716 2.1641 2.2507 PRESSURE: 702000 -155.42 -168.128 18.5374 -168.127 63.6498 -101.229 18.5368 -101.229 35.7159 GPRESSURE: 702000 -93.4744 -143.968 97.9816 -90.3939 107.934 -75.4136 -10.0426 -115.755 35.2991 PRESSAVG: 702000 24.4733 7.58704 10.3504 7.58701 11.8144 -15.0772 10.3504 -15.0771 -30.8152 GPRESSAVG: 702000 24.2947 7.42721 10.1053 7.41717 11.8295 -15.0804 10.0367 -14.8742 -30.6253 TIMING: 702000 CPU: 1960.7, 0.00257791/step Wall: 1960.7, 0.00257791/step, 3.07774 hours remaining, 207.500000 MB of memory in use. ENERGY: 702000 608.2049 1767.1625 1753.7287 112.9001 -212215.2848 18221.2679 0.0000 0.0000 34497.9031 -155254.1176 299.1837 -189752.0207 -155157.9857 299.2622 -18.6846 16.5861 560665.4011 1.8242 1.8330 PRESSURE: 703000 -110.969 -7.17893 -13.9062 -7.17907 -206.832 -74.6779 -13.906 -74.6775 -55.6533 GPRESSURE: 703000 -118.152 7.79228 17.8359 46.6384 -142.443 -63.2834 -9.37852 -57.8063 13.3194 PRESSAVG: 703000 7.31907 4.19449 10.5599 4.19451 -23.1119 -43.9325 10.5599 -43.9325 20.2792 GPRESSAVG: 703000 7.24637 4.36201 10.8104 4.15135 -22.8174 -43.3089 10.9294 -44.2604 20.002 TIMING: 703000 CPU: 1963.27, 0.00256874/step Wall: 1963.27, 0.00256874/step, 3.06608 hours remaining, 207.500000 MB of memory in use. ENERGY: 703000 616.2560 1801.2971 1756.2161 107.8011 -212323.2153 18101.7516 0.0000 0.0000 34613.8848 -155326.0087 300.1896 -189939.8935 -155220.3644 299.3433 -124.4846 -82.4250 561773.1068 1.4955 1.4770 PRESSURE: 704000 73.5681 9.85629 -175.848 9.85601 88.1497 -129.248 -175.848 -129.248 18.405 GPRESSURE: 704000 93.7923 29.382 -144.116 -15.5739 81.2534 -168.307 -206.678 -56.8652 107.543 PRESSAVG: 704000 -3.06381 11.09 -4.8745 11.09 -2.37113 20.3541 -4.87452 20.3541 26.2368 GPRESSAVG: 704000 -2.96637 11.4111 -4.81832 10.7194 -2.54103 20.1698 -5.13114 20.7987 26.4325 TIMING: 704000 CPU: 1965.84, 0.00257598/step Wall: 1965.84, 0.00257598/step, 3.07401 hours remaining, 207.500000 MB of memory in use. ENERGY: 704000 613.3520 1778.6747 1714.3786 106.3977 -212416.8777 18468.5938 0.0000 0.0000 34227.2197 -155508.2613 296.8362 -189735.4809 -155419.1427 299.1391 60.0409 94.1961 562703.8378 6.9340 6.9750 LDB: ============= START OF LOAD BALANCING ============== 1969.87 LDB: ============== END OF LOAD BALANCING =============== 1969.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1969.87 LDB: ============= START OF LOAD BALANCING ============== 1970.13 LDB: Largest compute 5842 load 0.021353 is 18.0% of average load 0.118929 LDB: Average compute 0.001347 is 1.1% of average load 0.118929 LDB: TIME 1970.14 LOAD: AVG 0.118929 MAX 0.169877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.848 MB LDB: TIME 1970.14 LOAD: AVG 0.118929 MAX 0.169877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.848 MB LDB: TIME 1970.14 LOAD: AVG 0.118929 MAX 0.169877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1970.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1970.14 PRESSURE: 705000 -45.8889 91.0389 147.869 91.0394 -265.557 -103.203 147.87 -103.203 89.3007 GPRESSURE: 705000 14.3318 -34.599 163.579 72.8516 -278.118 -136.95 118.982 -77.2263 136.562 PRESSAVG: 705000 4.8487 -58.5195 -39.7603 -58.5195 -13.9341 0.0346759 -39.7603 0.034674 7.12173 GPRESSAVG: 705000 5.00579 -58.9771 -39.7461 -58.196 -13.5737 0.03991 -39.5619 -0.454419 7.06418 TIMING: 705000 CPU: 1968.44, 0.00259509/step Wall: 1968.44, 0.00259509/step, 3.09609 hours remaining, 209.414062 MB of memory in use. ENERGY: 705000 594.6868 1796.8502 1733.1003 100.1893 -212080.6629 18146.6679 0.0000 0.0000 34390.9801 -155318.1881 298.2564 -189709.1682 -155218.4583 299.0961 -74.0485 -42.4081 562535.7186 -0.6545 -0.5012 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 705000 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: 706000 -162.624 -37.9468 60.3091 -37.9459 11.0168 -65.9517 60.3096 -65.9514 -68.9012 GPRESSURE: 706000 -143.654 -5.42827 67.9086 3.07224 35.5204 2.44277 8.19063 -93.3726 -18.4447 PRESSAVG: 706000 -8.7606 2.10782 9.56619 2.10781 3.70083 -10.531 9.56618 -10.531 22.2067 GPRESSAVG: 706000 -8.55987 2.6088 9.73263 2.19807 3.58457 -10.5982 9.46822 -9.98521 22.2989 TIMING: 706000 CPU: 1971.09, 0.00265443/step Wall: 1971.09, 0.00265443/step, 3.16615 hours remaining, 209.617188 MB of memory in use. ENERGY: 706000 599.3308 1815.8382 1724.6830 96.0669 -211711.7966 17900.2884 0.0000 0.0000 34614.0961 -154961.4933 300.1914 -189575.5893 -154869.2879 299.9063 -73.5029 -42.1926 562137.2309 5.7157 5.7745 PRESSURE: 707000 -189.659 -43.8711 69.0773 -43.8703 65.1407 28.3101 69.0766 28.3097 -86.0434 GPRESSURE: 707000 -85.2324 -7.69096 45.065 -113.247 73.2442 47.0171 65.8645 15.127 -99.5382 PRESSAVG: 707000 -10.8911 -15.6241 -6.86605 -15.624 50.5331 13.4926 -6.86604 13.4926 -17.0427 GPRESSAVG: 707000 -11.1275 -15.6669 -7.2085 -16.0548 50.7964 13.5784 -6.59919 13.1901 -17.0263 TIMING: 707000 CPU: 1973.67, 0.00257821/step Wall: 1973.67, 0.00257821/step, 3.07452 hours remaining, 209.617188 MB of memory in use. ENERGY: 707000 600.7588 1749.4766 1765.2249 104.4276 -212165.0251 18141.4992 0.0000 0.0000 34538.8479 -155264.7900 299.5388 -189803.6379 -155171.4908 300.2168 -70.1872 -37.1755 561793.4036 7.5331 7.5476 PRESSURE: 708000 -346.07 -113.808 -71.7465 -113.807 -148.507 66.0713 -71.7458 66.0705 45.5329 GPRESSURE: 708000 -264.249 -62.6955 -108.499 -71.6296 -121.271 117.707 4.09768 103.005 38.8385 PRESSAVG: 708000 16.5079 -42.4629 -5.77264 -42.4628 -32.4165 10.3596 -5.77265 10.3596 14.5788 GPRESSAVG: 708000 16.6289 -42.4047 -5.82555 -42.4018 -32.6013 10.5205 -6.11116 10.0926 14.7186 TIMING: 708000 CPU: 1976.25, 0.00258394/step Wall: 1976.25, 0.00258394/step, 3.08063 hours remaining, 209.617188 MB of memory in use. ENERGY: 708000 603.2257 1763.3965 1733.2435 104.2881 -212058.9716 18098.2886 0.0000 0.0000 34439.8392 -155316.6901 298.6801 -189756.5292 -155219.5640 299.2821 -149.6814 -115.5605 562484.0497 -0.4433 -0.4180 LDB: ============= START OF LOAD BALANCING ============== 1980.28 LDB: ============== END OF LOAD BALANCING =============== 1980.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1980.29 LDB: ============= START OF LOAD BALANCING ============== 1980.54 LDB: Largest compute 5842 load 0.023760 is 20.0% of average load 0.118965 LDB: Average compute 0.001341 is 1.1% of average load 0.118965 LDB: TIME 1980.55 LOAD: AVG 0.118965 MAX 0.167698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.023 MB LDB: TIME 1980.55 LOAD: AVG 0.118965 MAX 0.167698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: TIME 1980.55 LOAD: AVG 0.118965 MAX 0.167698 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1980.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1980.55 PRESSURE: 709000 -49.9682 146.75 123.191 146.75 30.2202 131.161 123.191 131.161 -15.158 GPRESSURE: 709000 -72.2736 152.31 69.215 179.363 69.6643 59.5657 61.941 210.733 57.5783 PRESSAVG: 709000 34.5088 3.4296 -21.5681 3.42962 -29.1572 12.9965 -21.5681 12.9964 -18.4131 GPRESSAVG: 709000 34.2448 3.23767 -21.1583 3.49231 -28.8739 12.5069 -21.4736 13.3173 -18.3457 TIMING: 709000 CPU: 1978.85, 0.0025912/step Wall: 1978.85, 0.0025912/step, 3.08857 hours remaining, 208.445312 MB of memory in use. ENERGY: 709000 627.8977 1770.8448 1708.3991 103.3679 -212508.0571 18432.6070 0.0000 0.0000 34404.7783 -155460.1622 298.3761 -189864.9405 -155367.8214 298.3767 -11.6353 18.3230 561197.0879 -4.3538 -4.3249 PRESSURE: 710000 167.599 1.96108 -44.5857 1.9601 -101.668 -38.5148 -44.5874 -38.5133 -320.289 GPRESSURE: 710000 150.523 -51.9101 33.0671 27.3931 -0.221575 -52.6563 -108.502 -23.4999 -294.906 PRESSAVG: 710000 1.98435 -12.7559 -26.0597 -12.7559 13.358 -31.9764 -26.0597 -31.9764 13.8679 GPRESSAVG: 710000 2.03216 -13.0515 -26.2829 -12.6333 13.1704 -31.8876 -25.5801 -31.9104 13.919 TIMING: 710000 CPU: 1981.43, 0.00258589/step Wall: 1981.43, 0.00258589/step, 3.08151 hours remaining, 208.648438 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: 710000 609.2270 1803.1812 1758.3582 105.5549 -212305.9928 18262.1455 0.0000 0.0000 34540.1856 -155227.3404 299.5504 -189767.5260 -155139.2162 298.8844 -84.7861 -48.2016 561651.7205 9.7367 9.7072 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 -85.5475 13.3542 -78.6224 13.3532 -318.618 -137.349 -78.623 -137.349 -151.808 GPRESSURE: 711000 7.10451 -54.9367 -99.6467 30.3045 -316.914 -218.861 -121.435 -153.86 -136.113 PRESSAVG: 711000 10.979 15.1437 -10.7192 15.1437 -2.84616 -60.1532 -10.7193 -60.1532 10.1979 GPRESSAVG: 711000 11.0147 15.2887 -10.2952 15.0283 -2.68272 -60.1804 -11.452 -60.5816 9.87082 TIMING: 711000 CPU: 1984.04, 0.00260635/step Wall: 1984.04, 0.00260635/step, 3.10517 hours remaining, 208.648438 MB of memory in use. ENERGY: 711000 598.1096 1846.7066 1714.1182 93.3768 -212813.8646 18218.7090 0.0000 0.0000 34401.0919 -155941.7524 298.3441 -190342.8443 -155844.4006 298.4727 -185.3243 -148.6406 561652.6913 6.1103 6.0676 PRESSURE: 712000 -75.2945 12.0337 20.6291 12.0331 -81.8988 34.7836 20.6293 34.782 122.632 GPRESSURE: 712000 -58.4325 24.5664 79.6467 -2.85256 -47.5724 -16.0223 -22.4504 76.7965 190.199 PRESSAVG: 712000 -12.5846 25.3178 27.4727 25.3178 -21.7558 -31.2084 27.4727 -31.2084 39.2563 GPRESSAVG: 712000 -12.9042 25.1788 27.5834 25.2861 -21.7205 -31.2157 27.8248 -30.9306 39.4942 TIMING: 712000 CPU: 1986.62, 0.00257911/step Wall: 1986.62, 0.00257911/step, 3.07201 hours remaining, 208.648438 MB of memory in use. ENERGY: 712000 615.1930 1811.9073 1712.0653 97.0927 -212417.8708 18267.4133 0.0000 0.0000 34350.6754 -155563.5239 297.9069 -189914.1993 -155470.0571 297.8355 -11.5204 28.0648 561441.2218 1.6386 1.6231 LDB: ============= START OF LOAD BALANCING ============== 1990.64 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1990.64 LDB: =============== DONE WITH MIGRATION ================ 1990.65 LDB: ============= START OF LOAD BALANCING ============== 1990.9 LDB: Largest compute 5842 load 0.022115 is 18.6% of average load 0.119021 LDB: Average compute 0.001340 is 1.1% of average load 0.119021 LDB: TIME 1990.91 LOAD: AVG 0.119021 MAX 0.169754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.832 MB LDB: TIME 1990.91 LOAD: AVG 0.119021 MAX 0.169754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: TIME 1990.91 LOAD: AVG 0.119021 MAX 0.169754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.832 MB LDB: ============== END OF LOAD BALANCING =============== 1990.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1990.91 PRESSURE: 713000 -153.916 168.532 85.081 168.532 57.7602 26.2143 85.0818 26.2142 -201.199 GPRESSURE: 713000 -115.042 117.715 94.0341 185.219 85.4555 -9.3816 76.8473 16.7673 -177.071 PRESSAVG: 713000 4.95989 17.3279 -12.5054 17.3279 -26.69 -44.1081 -12.5054 -44.108 14.7528 GPRESSAVG: 713000 4.93731 17.0031 -12.6274 17.4874 -26.9586 -44.196 -12.4141 -43.9147 14.9871 TIMING: 713000 CPU: 1989.2, 0.0025872/step Wall: 1989.2, 0.0025872/step, 3.08093 hours remaining, 207.675781 MB of memory in use. ENERGY: 713000 581.4750 1742.5083 1745.2675 93.9786 -212410.9523 18089.5161 0.0000 0.0000 34553.8658 -155604.3409 299.6690 -190158.2067 -155507.8901 298.6102 -99.1183 -68.8856 560509.6042 -2.3258 -2.3447 PRESSURE: 714000 -252.674 -112.338 47.8994 -112.337 32.7615 -114.011 47.899 -114.012 -71.7759 GPRESSURE: 714000 -225.473 -116.599 28.551 -148.363 21.0098 -77.1606 23.3339 -116.195 23.8527 PRESSAVG: 714000 29.772 -10.4014 12.416 -10.4014 -40.5797 14.1699 12.416 14.1699 12.4293 GPRESSAVG: 714000 29.6443 -10.02 12.1896 -10.442 -39.8731 14.1159 12.3687 14.3211 11.8288 TIMING: 714000 CPU: 1991.78, 0.00257511/step Wall: 1991.78, 0.00257511/step, 3.06581 hours remaining, 207.878906 MB of memory in use. ENERGY: 714000 593.9657 1727.5748 1738.2451 92.5729 -212294.9193 18093.9935 0.0000 0.0000 34465.3002 -155583.2670 298.9010 -190048.5672 -155488.0840 298.9927 -97.2296 -60.2034 560123.8229 0.5405 0.5333 PRESSURE: 715000 -158.463 -188.192 -33.4015 -188.191 -136.198 160.244 -33.4001 160.244 -82.3625 GPRESSURE: 715000 -111.472 -231.914 -33.1793 -133.054 -132.788 251.27 -79.4848 98.1421 -44.229 PRESSAVG: 715000 -0.74733 9.31626 19.0695 9.31624 -2.10171 13.0717 19.0695 13.0717 -1.03418 GPRESSAVG: 715000 -0.464664 8.77826 19.014 9.84538 -3.00326 13.109 18.7709 12.6866 -0.722456 TIMING: 715000 CPU: 1994.37, 0.00259219/step Wall: 1994.37, 0.00259219/step, 3.08543 hours remaining, 207.878906 MB of memory in use. ENERGY: 715000 628.5577 1775.4279 1740.4227 89.3619 -212155.9946 18044.7469 0.0000 0.0000 34670.9549 -155206.5226 300.6845 -189877.4775 -155117.3875 299.0845 -125.6745 -96.1631 560613.1137 -1.2944 -1.3968 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 267.405 -26.9475 13.3678 -26.9476 -49.736 30.8722 13.3676 30.8704 256.319 GPRESSURE: 716000 323.599 18.3903 4.39231 -52.5386 -28.8954 26.9565 -49.5444 73.505 268.066 PRESSAVG: 716000 -26.0811 3.29669 -9.94768 3.29671 48.8786 -10.7212 -9.94767 -10.7212 -0.77124 GPRESSAVG: 716000 -26.5204 3.36483 -9.39051 2.83611 49.3197 -10.4024 -10.1859 -10.894 -0.930777 TIMING: 716000 CPU: 1997.21, 0.0028415/step Wall: 1997.21, 0.0028415/step, 3.38138 hours remaining, 207.878906 MB of memory in use. ENERGY: 716000 588.8753 1792.7845 1733.0569 103.9832 -212928.0094 18546.5705 0.0000 0.0000 34717.3874 -155445.3515 301.0872 -190162.7389 -155348.4911 299.3337 157.9961 187.5899 559240.3881 7.3421 7.2895 LDB: ============= START OF LOAD BALANCING ============== 2001.24 LDB: ============== END OF LOAD BALANCING =============== 2001.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2001.25 LDB: ============= START OF LOAD BALANCING ============== 2001.51 LDB: Largest compute 5842 load 0.019814 is 16.7% of average load 0.118929 LDB: Average compute 0.001343 is 1.1% of average load 0.118929 LDB: TIME 2001.51 LOAD: AVG 0.118929 MAX 0.170241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.062 MB LDB: TIME 2001.51 LOAD: AVG 0.118929 MAX 0.170241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.062 MB LDB: TIME 2001.51 LOAD: AVG 0.118929 MAX 0.170241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2001.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2001.52 PRESSURE: 717000 -100.024 -105.108 28.6121 -105.108 -339.029 -51.2249 28.6119 -51.2259 -99.557 GPRESSURE: 717000 -119.376 -58.5894 21.9245 -118.569 -263.425 12.7007 11.8871 -56.5067 -46.1092 PRESSAVG: 717000 -6.44639 -10.2372 8.3817 -10.2372 0.698693 -8.14489 8.38169 -8.14486 11.7719 GPRESSAVG: 717000 -6.25837 -10.2172 7.79996 -9.90671 0.568592 -7.98742 8.51069 -8.17086 11.8276 TIMING: 717000 CPU: 1999.82, 0.00260364/step Wall: 1999.82, 0.00260364/step, 3.0976 hours remaining, 208.320312 MB of memory in use. ENERGY: 717000 597.4233 1779.4695 1769.7543 105.2987 -211912.7340 17823.3466 0.0000 0.0000 34360.9665 -155476.4750 297.9961 -189837.4415 -155379.4653 299.3033 -179.5367 -142.9699 561609.7426 2.0081 2.0459 PRESSURE: 718000 -30.6842 -43.9787 -125.899 -43.9783 -45.4018 -30.7139 -125.898 -30.7147 125.537 GPRESSURE: 718000 59.0182 -47.9185 -147.974 -28.4645 -28.5296 5.23266 -17.9346 -8.31056 119.473 PRESSAVG: 718000 37.8433 -22.0537 2.91803 -22.0537 -1.76726 -15.3954 2.91802 -15.3955 -31.8254 GPRESSAVG: 718000 37.7253 -21.6706 2.89497 -22.0581 -1.71107 -15.8898 3.24271 -14.9279 -31.9387 TIMING: 718000 CPU: 2002.4, 0.00258125/step Wall: 2002.4, 0.00258125/step, 3.07025 hours remaining, 208.390625 MB of memory in use. ENERGY: 718000 634.1013 1817.9592 1768.7045 101.4992 -212443.4296 18214.9560 0.0000 0.0000 34532.5698 -155373.6395 299.4844 -189906.2093 -155279.2199 299.1524 16.4835 49.9873 560851.6803 1.4169 1.3585 PRESSURE: 719000 137.056 60.272 99.8981 60.2704 -163.452 39.8639 99.8993 39.865 426.709 GPRESSURE: 719000 143.432 45.8588 133.374 109.413 -95.1058 16.6036 57.1036 60.0003 460.718 PRESSAVG: 719000 -11.0633 7.85543 -18.834 7.85539 -11.8022 28.412 -18.834 28.412 7.79342 GPRESSAVG: 719000 -11.0891 7.77896 -18.5975 7.40319 -12.0114 28.3394 -19.006 28.2858 8.17028 TIMING: 719000 CPU: 2004.97, 0.00257225/step Wall: 2004.97, 0.00257225/step, 3.05883 hours remaining, 208.390625 MB of memory in use. ENERGY: 719000 588.4940 1785.5195 1739.4317 104.4592 -212588.3678 18391.0825 0.0000 0.0000 34552.6278 -155426.7532 299.6583 -189979.3810 -155336.7138 299.4049 133.4378 169.6813 561480.5465 -5.0240 -4.9767 PRESSURE: 720000 182.291 -10.0426 41.9981 -10.0425 219.131 -69.2841 41.9992 -69.2831 -15.1332 GPRESSURE: 720000 151.602 -17.613 -17.2317 5.46857 281.59 -15.0346 77.2389 -56.2403 49.9049 PRESSAVG: 720000 24.1001 0.142322 11.6809 0.142317 -25.8968 11.0895 11.6809 11.0895 3.57827 GPRESSAVG: 720000 24.2712 0.432471 11.6388 0.474838 -25.6419 11.1174 11.6359 11.0439 3.21714 TIMING: 720000 CPU: 2007.54, 0.00256823/step Wall: 2007.54, 0.00256823/step, 3.05334 hours remaining, 208.390625 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: 720000 583.6115 1761.4373 1715.1795 93.4762 -212399.2773 18347.2779 0.0000 0.0000 34553.1921 -155345.1029 299.6632 -189898.2950 -155257.5493 298.8199 128.7629 161.0325 559799.1713 0.5939 0.6155 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 720000 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 LDB: ============= START OF LOAD BALANCING ============== 2011.63 LDB: ============== END OF LOAD BALANCING =============== 2011.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2011.63 LDB: ============= START OF LOAD BALANCING ============== 2011.89 LDB: Largest compute 5841 load 0.018817 is 15.8% of average load 0.118959 LDB: Average compute 0.001344 is 1.1% of average load 0.118959 LDB: TIME 2011.89 LOAD: AVG 0.118959 MAX 0.167911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.578 MB LDB: TIME 2011.89 LOAD: AVG 0.118959 MAX 0.167911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: TIME 2011.89 LOAD: AVG 0.118959 MAX 0.167911 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.578 MB LDB: ============== END OF LOAD BALANCING =============== 2011.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2011.9 PRESSURE: 721000 -122.485 -129.572 -80.8926 -129.573 -62.7423 82.9691 -80.8921 82.9688 -57.9149 GPRESSURE: 721000 -106.449 -201.312 -110.238 -107.204 -55.5034 88.753 -50.0175 110.303 16.8181 PRESSAVG: 721000 -18.7663 18.9717 15.9293 18.9717 18.0201 15.5899 15.9294 15.5899 18.0462 GPRESSAVG: 721000 -18.8503 18.9244 15.7985 19.3986 17.9577 15.6486 15.7723 15.9962 18.3857 TIMING: 721000 CPU: 2010.19, 0.00265061/step Wall: 2010.19, 0.00265061/step, 3.15054 hours remaining, 207.804688 MB of memory in use. ENERGY: 721000 588.5018 1767.4239 1712.8506 104.3833 -211870.5057 17997.1237 0.0000 0.0000 34393.2846 -155306.9378 298.2764 -189700.2224 -155207.9711 300.0247 -81.0474 -48.3782 561015.3414 5.7667 5.8311 PRESSURE: 722000 200.906 -18.589 -4.08142 -18.5878 -120.226 -61.601 -4.08172 -61.6004 -156.892 GPRESSURE: 722000 212.414 -30.1159 -41.1649 -114.079 -72.3212 -48.9503 30.9743 7.14946 -117.327 PRESSAVG: 722000 -12.6827 -3.31915 4.51801 -3.31911 0.420207 -14.0639 4.518 -14.064 1.47704 GPRESSAVG: 722000 -12.2798 -3.43846 4.24908 -3.87689 0.463475 -13.7301 4.38192 -14.3683 1.32035 TIMING: 722000 CPU: 2012.77, 0.00257613/step Wall: 2012.77, 0.00257613/step, 3.0613 hours remaining, 208.007812 MB of memory in use. ENERGY: 722000 595.2075 1779.7711 1730.4258 113.4951 -212071.0545 17993.3325 0.0000 0.0000 34501.6739 -155357.1486 299.2164 -189858.8224 -155260.8713 299.0576 -25.4041 7.5886 560909.8963 -3.5952 -3.4987 PRESSURE: 723000 -139.821 -129.559 33.3948 -129.558 -340.963 77.542 33.3956 77.5405 -411.395 GPRESSURE: 723000 -87.8821 -128.667 118.109 -86.2456 -323.512 121.856 36.9668 32.5176 -372.314 PRESSAVG: 723000 -6.01012 -24.701 1.19139 -24.701 20.7246 -20.9006 1.19139 -20.9006 -13.4778 GPRESSAVG: 723000 -5.93509 -24.3665 2.14163 -24.1739 20.7101 -20.8872 0.787087 -21.1091 -13.5046 TIMING: 723000 CPU: 2015.35, 0.00257983/step Wall: 2015.35, 0.00257983/step, 3.06498 hours remaining, 208.007812 MB of memory in use. ENERGY: 723000 623.4009 1757.1169 1738.6288 109.6116 -212217.3079 17994.7681 0.0000 0.0000 34505.7162 -155488.0654 299.2515 -189993.7816 -155390.1411 299.9968 -297.3929 -261.2361 563238.2482 0.4122 0.4235 PRESSURE: 724000 177.638 -15.154 57.6228 -15.1548 381.375 21.7199 57.6232 21.719 111.465 GPRESSURE: 724000 157.936 -49.9116 91.1965 -13.2227 432.522 128.124 -3.935 -66.2209 167.28 PRESSAVG: 724000 15.2828 19.356 2.0094 19.356 -15.7624 -2.02528 2.00942 -2.02524 0.076096 GPRESSAVG: 724000 15.1514 18.6984 1.53048 19.5632 -15.6867 -1.63655 2.50367 -2.14985 -0.200011 TIMING: 724000 CPU: 2017.93, 0.00258292/step Wall: 2017.93, 0.00258292/step, 3.06794 hours remaining, 208.007812 MB of memory in use. ENERGY: 724000 575.1982 1770.6159 1745.8898 89.5231 -212212.4004 18497.0732 0.0000 0.0000 34492.8591 -155041.2410 299.1400 -189534.1001 -154943.8308 299.0304 223.4929 252.5790 559380.7662 -0.1345 -0.2451 LDB: ============= START OF LOAD BALANCING ============== 2021.96 LDB: ============== END OF LOAD BALANCING =============== 2021.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2021.96 LDB: ============= START OF LOAD BALANCING ============== 2022.22 LDB: Largest compute 5842 load 0.018393 is 15.5% of average load 0.118976 LDB: Average compute 0.001345 is 1.1% of average load 0.118976 LDB: TIME 2022.23 LOAD: AVG 0.118976 MAX 0.165285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.098 MB LDB: TIME 2022.23 LOAD: AVG 0.118976 MAX 0.165285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: TIME 2022.23 LOAD: AVG 0.118976 MAX 0.165285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.098 MB LDB: ============== END OF LOAD BALANCING =============== 2022.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2022.23 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 725000 WRITING COORDINATES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 725000 104.555 184.7 -53.8954 184.7 -153.514 -0.890039 -53.8955 -0.890703 -317.67 GPRESSURE: 725000 94.7461 193.597 -135.99 179.389 -73.7072 43.6185 -17.312 25.7777 -291.379 PRESSAVG: 725000 13.1391 -7.39525 -7.03576 -7.39528 3.94068 11.1699 -7.03577 11.1699 -3.73771 GPRESSAVG: 725000 13.0088 -6.61658 -7.38638 -7.52663 4.07147 10.7137 -7.04893 11.3126 -3.72517 TIMING: 725000 CPU: 2020.58, 0.00264865/step Wall: 2020.58, 0.00264865/step, 3.14527 hours remaining, 208.964844 MB of memory in use. ENERGY: 725000 565.3398 1802.5246 1746.6383 97.4366 -211689.1491 17948.4035 0.0000 0.0000 34360.0981 -155168.7081 297.9886 -189528.8062 -155075.4582 300.1694 -122.2096 -90.1134 562771.2146 4.4474 4.4517 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 725000 PRESSURE: 726000 -16.2639 -121.292 74.0889 -121.291 -85.7544 -41.9221 74.0898 -41.9215 -159.813 GPRESSURE: 726000 51.0536 -83.1859 88.095 -97.1814 -69.7011 -136.307 90.6947 26.3197 -137.081 PRESSAVG: 726000 32.0759 0.805746 -14.5091 0.805723 -70.2698 7.81834 -14.5091 7.8183 42.2926 GPRESSAVG: 726000 32.2177 0.597087 -14.1724 0.325203 -70.344 7.9212 -14.5522 8.06951 42.1987 TIMING: 726000 CPU: 2023.15, 0.00257719/step Wall: 2023.15, 0.00257719/step, 3.05969 hours remaining, 208.964844 MB of memory in use. ENERGY: 726000 628.2985 1788.4175 1729.0601 96.4545 -212055.3903 18080.6855 0.0000 0.0000 34642.2982 -155090.1760 300.4360 -189732.4742 -154994.1716 299.8235 -87.2771 -51.9094 560797.0256 1.3662 1.3575 PRESSURE: 727000 240.143 100.071 -111.419 100.071 -47.9742 25.5554 -111.418 25.5552 -70.2391 GPRESSURE: 727000 263.635 110.445 -138.942 40.5436 11.4649 -109.954 -121.483 35.0938 -50.5777 PRESSAVG: 727000 26.8696 -12.3614 -7.62624 -12.3614 -31.3914 -14.1994 -7.6262 -14.1994 7.3708 GPRESSAVG: 727000 26.744 -12.7094 -7.50876 -11.6715 -31.407 -14.0494 -7.71967 -14.2568 7.40725 TIMING: 727000 CPU: 2025.73, 0.00257596/step Wall: 2025.73, 0.00257596/step, 3.05752 hours remaining, 208.964844 MB of memory in use. ENERGY: 727000 604.5972 1784.6235 1724.4128 101.3525 -212219.3215 18320.9678 0.0000 0.0000 34735.6927 -154947.6750 301.2459 -189683.3677 -154845.7969 299.7776 40.6433 74.8407 563549.9947 0.9497 0.9147 PRESSURE: 728000 60.3727 -76.7221 26.0974 -76.7209 17.681 38.0617 26.0977 38.0611 11.8019 GPRESSURE: 728000 140.814 -65.8451 38.8832 -166.721 27.3898 -56.2831 26.0523 109.435 33.9918 PRESSAVG: 728000 32.5581 -10.287 22.7924 -10.287 -7.38673 27.4799 22.7924 27.4798 -23.3114 GPRESSAVG: 728000 32.4843 -9.83427 22.6864 -10.9962 -7.09464 27.3311 22.4725 27.0879 -23.2286 TIMING: 728000 CPU: 2028.31, 0.00257981/step Wall: 2028.31, 0.00257981/step, 3.06138 hours remaining, 208.964844 MB of memory in use. ENERGY: 728000 571.7702 1779.7060 1726.2811 102.7059 -211883.4953 18062.3240 0.0000 0.0000 34695.1937 -154945.5143 300.8947 -189640.7080 -154855.9113 300.0990 29.9519 67.3987 561301.8591 0.6200 0.7203 LDB: ============= START OF LOAD BALANCING ============== 2032.34 LDB: ============== END OF LOAD BALANCING =============== 2032.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2032.34 LDB: ============= START OF LOAD BALANCING ============== 2032.6 LDB: Largest compute 5842 load 0.019175 is 16.1% of average load 0.118933 LDB: Average compute 0.001341 is 1.1% of average load 0.118933 LDB: TIME 2032.6 LOAD: AVG 0.118933 MAX 0.165131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.547 MB LDB: TIME 2032.6 LOAD: AVG 0.118933 MAX 0.165131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.75 MB LDB: TIME 2032.6 LOAD: AVG 0.118933 MAX 0.165131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2032.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2032.61 PRESSURE: 729000 385.086 36.0217 9.11507 36.0227 -49.3823 42.8958 9.11445 42.8961 176.429 GPRESSURE: 729000 419.672 64.409 35.9685 -37.4013 1.27168 27.6094 -4.55725 97.4664 198.181 PRESSAVG: 729000 17.7996 0.403345 17.3229 0.403353 -30.6317 48.1182 17.3229 48.1183 22.9454 GPRESSAVG: 729000 17.9214 -0.199637 17.1497 0.542809 -30.7741 48.2127 18.1067 48.177 22.9273 TIMING: 729000 CPU: 2030.9, 0.0025919/step Wall: 2030.9, 0.0025919/step, 3.075 hours remaining, 206.261719 MB of memory in use. ENERGY: 729000 580.2599 1823.0761 1743.1750 102.7142 -212378.0361 18495.6433 0.0000 0.0000 34858.6947 -154774.4729 302.3127 -189633.1676 -154684.1303 300.1819 170.7111 206.3751 561013.9412 3.3711 3.3582 PRESSURE: 730000 -96.5618 -60.3375 -29.7072 -60.3377 -243.182 52.8509 -29.7082 52.851 -115.739 GPRESSURE: 730000 7.78367 -66.9144 -44.0388 -13.181 -237.651 96.7167 -107.442 -51.1261 -113.921 PRESSAVG: 730000 10.8638 0.193294 -0.316019 0.19332 -16.6111 22.9666 -0.31603 22.9665 16.7274 GPRESSAVG: 730000 10.5233 0.189618 -0.562062 0.454567 -16.4535 23.2666 -0.442546 22.9661 16.6933 TIMING: 730000 CPU: 2033.48, 0.00258305/step Wall: 2033.48, 0.00258305/step, 3.06378 hours remaining, 206.261719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 730000 596.9864 1752.7485 1753.0387 114.2477 -211814.6784 17882.3186 0.0000 0.0000 34531.2740 -155184.0645 299.4731 -189715.3385 -155082.6439 300.0617 -151.8277 -114.5963 561412.2500 3.6600 3.5877 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 256.2 -56.3443 84.4998 -56.346 -11.4002 -59.8435 84.5001 -59.8434 36.8379 GPRESSURE: 731000 231.031 -105.987 26.8216 -45.0804 70.8414 -94.829 100.045 -18.8043 89.5795 PRESSAVG: 731000 44.6168 1.77111 -9.56427 1.77107 -30.0772 4.24639 -9.56431 4.24642 -16.3334 GPRESSAVG: 731000 44.5799 1.93064 -9.54488 1.42857 -30.1311 3.81143 -9.65554 4.37533 -16.2347 TIMING: 731000 CPU: 2036.08, 0.00259238/step Wall: 2036.08, 0.00259238/step, 3.07413 hours remaining, 206.386719 MB of memory in use. ENERGY: 731000 630.6375 1796.8945 1714.7502 118.3708 -212543.0260 18562.8844 0.0000 0.0000 34313.1078 -155406.3809 297.5811 -189719.4887 -155309.2598 299.0945 93.8791 130.4839 563744.8448 -0.5979 -0.5953 PRESSURE: 732000 -64.6302 -131.719 -71.8389 -131.719 -97.2524 -39.686 -71.8385 -39.6845 -187.528 GPRESSURE: 732000 -29.6577 -100.661 -51.245 -98.6971 -46.0193 -77.6095 -24.7663 -54.4727 -165.303 PRESSAVG: 732000 50.5854 23.2742 -6.73436 23.2742 -47.867 6.65787 -6.73436 6.65784 -9.30338 GPRESSAVG: 732000 50.7127 23.3222 -6.35859 23.3107 -47.9224 6.24396 -7.1791 6.74012 -9.54324 TIMING: 732000 CPU: 2038.66, 0.00258288/step Wall: 2038.66, 0.00258288/step, 3.06215 hours remaining, 206.386719 MB of memory in use. ENERGY: 732000 604.1650 1718.3267 1703.1714 97.3231 -211950.3110 18000.8161 0.0000 0.0000 34758.4015 -155068.1071 301.4429 -189826.5086 -154979.3853 299.9060 -116.4702 -80.3265 563476.6678 -2.1950 -2.2510 LDB: ============= START OF LOAD BALANCING ============== 2042.69 LDB: ============== END OF LOAD BALANCING =============== 2042.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2042.69 LDB: ============= START OF LOAD BALANCING ============== 2042.95 LDB: Largest compute 5842 load 0.021275 is 17.9% of average load 0.118981 LDB: Average compute 0.001347 is 1.1% of average load 0.118981 LDB: TIME 2042.95 LOAD: AVG 0.118981 MAX 0.168504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.547 MB LDB: TIME 2042.96 LOAD: AVG 0.118981 MAX 0.168504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: TIME 2042.96 LOAD: AVG 0.118981 MAX 0.168504 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.547 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2042.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2042.96 PRESSURE: 733000 240.88 40.7599 90.1368 40.7601 -35.2193 244.154 90.1371 244.155 61.5083 GPRESSURE: 733000 204.571 72.5582 112.496 0.545537 44.7159 299.404 81.6137 286.761 110.987 PRESSAVG: 733000 12.4087 14.784 1.83475 14.784 -17.0494 17.9542 1.83477 17.9542 -14.3143 GPRESSAVG: 733000 12.2208 14.8147 1.40384 14.5224 -17.0233 18.5722 2.14362 17.4429 -14.0059 TIMING: 733000 CPU: 2041.25, 0.00259019/step Wall: 2041.25, 0.00259019/step, 3.07009 hours remaining, 205.953125 MB of memory in use. ENERGY: 733000 570.5812 1861.9435 1741.8387 100.0924 -212065.6367 18074.9356 0.0000 0.0000 34535.4108 -155180.8346 299.5090 -189716.2454 -155090.5825 299.6928 89.0562 120.0910 560854.6729 -6.3183 -6.2695 PRESSURE: 734000 69.4885 -28.0817 -42.9737 -28.0826 133.355 63.4394 -42.974 63.4405 76.5423 GPRESSURE: 734000 104.334 24.8273 -9.86108 -60.8219 178.23 14.6504 -79.7014 92.2443 93.7229 PRESSAVG: 734000 22.8486 15.0143 -5.88283 15.0144 -10.1908 41.7685 -5.88279 41.7685 -12.7631 GPRESSAVG: 734000 22.5706 14.863 -5.97489 15.0583 -9.77882 41.6443 -5.71907 42.1961 -12.9085 TIMING: 734000 CPU: 2043.83, 0.00257538/step Wall: 2043.83, 0.00257538/step, 3.05182 hours remaining, 205.953125 MB of memory in use. ENERGY: 734000 566.6218 1843.4678 1728.5955 97.3881 -212140.3511 18310.3231 0.0000 0.0000 34408.0888 -155185.8661 298.4048 -189593.9549 -155101.0602 299.1650 93.1288 125.4288 561114.6615 -0.0351 -0.0389 PRESSURE: 735000 -155.22 -38.0078 84.8667 -38.0091 -24.2432 40.565 84.8675 40.5651 51.378 GPRESSURE: 735000 -84.5764 53.7162 86.6852 19.1824 24.7828 26.9395 124.169 70.0957 40.5558 PRESSAVG: 735000 22.5413 11.9738 2.65859 11.9738 -6.6697 5.31867 2.65858 5.31863 -6.89676 GPRESSAVG: 735000 23.064 11.7653 3.22167 12.3568 -6.9259 4.89094 2.23239 5.58297 -6.90207 TIMING: 735000 CPU: 2046.41, 0.00258028/step Wall: 2046.41, 0.00258028/step, 3.05692 hours remaining, 205.953125 MB of memory in use. ENERGY: 735000 585.3988 1820.2507 1729.1673 105.6266 -212111.2935 18192.2362 0.0000 0.0000 34406.5967 -155272.0172 298.3918 -189678.6139 -155183.1357 299.8751 -42.6952 -6.4126 562786.3582 2.9916 3.0787 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 -70.8831 -133.685 -5.94666 -133.685 72.2108 -63.4977 -5.94631 -63.498 200.067 GPRESSURE: 736000 -78.2518 -49.2283 -14.6706 -169.186 113.719 -68.4921 76.3126 -97.1741 265.869 PRESSAVG: 736000 6.80033 -3.38661 21.1598 -3.38661 4.70516 -3.5503 21.1598 -3.55026 6.06636 GPRESSAVG: 736000 6.59047 -3.2831 20.7868 -3.60282 4.70716 -3.72763 21.7148 -3.48747 6.28631 TIMING: 736000 CPU: 2049.7, 0.00329821/step Wall: 2049.7, 0.00329821/step, 3.90654 hours remaining, 205.953125 MB of memory in use. ENERGY: 736000 588.8232 1752.4938 1762.0083 119.4235 -212625.3488 18387.8786 0.0000 0.0000 34349.1819 -155665.5394 297.8939 -190014.7213 -155576.8427 298.5281 67.1316 100.4455 561770.2763 5.8573 5.8613 LDB: ============= START OF LOAD BALANCING ============== 2053.74 LDB: ============== END OF LOAD BALANCING =============== 2053.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2053.74 LDB: ============= START OF LOAD BALANCING ============== 2054 LDB: Largest compute 5842 load 0.020613 is 17.3% of average load 0.118951 LDB: Average compute 0.001348 is 1.1% of average load 0.118951 LDB: TIME 2054 LOAD: AVG 0.118951 MAX 0.16378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.258 MB LDB: TIME 2054 LOAD: AVG 0.118951 MAX 0.16378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 2054 LOAD: AVG 0.118951 MAX 0.16378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: ============== END OF LOAD BALANCING =============== 2054 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2054.01 PRESSURE: 737000 -31.0775 17.6701 -193.454 17.6715 -13.2902 68.0253 -193.454 68.0271 110.653 GPRESSURE: 737000 -22.2599 14.8538 -132.521 9.00537 42.1079 152.651 -190.479 24.9719 149.348 PRESSAVG: 737000 19.6002 -6.42527 -18.6641 -6.42529 -15.3308 7.60568 -18.6641 7.60568 -7.50682 GPRESSAVG: 737000 19.7724 -6.71587 -18.641 -6.92728 -15.0614 7.70268 -18.7959 7.22183 -7.92579 TIMING: 737000 CPU: 2052.3, 0.00259749/step Wall: 2052.3, 0.00259749/step, 3.07586 hours remaining, 207.031250 MB of memory in use. ENERGY: 737000 611.4441 1828.3044 1750.2386 104.0679 -212652.8132 18391.9400 0.0000 0.0000 34412.7712 -155554.0470 298.4454 -189966.8182 -155465.9352 298.5541 22.0952 56.3986 560624.2500 -1.0791 -1.0716 PRESSURE: 738000 62.2129 -152.75 84.5805 -152.749 -52.0279 123.508 84.5802 123.508 -81.575 GPRESSURE: 738000 98.6983 -201.482 60.3622 -87.9773 -89.6494 145.109 65.6432 134.981 26.0351 PRESSAVG: 738000 7.4422 -4.61472 36.5598 -4.61467 -1.81706 -12.049 36.5598 -12.0491 22.3196 GPRESSAVG: 738000 7.67534 -4.59033 36.5985 -3.94804 -2.23015 -12.0498 36.3646 -12.1671 22.4568 TIMING: 738000 CPU: 2054.88, 0.00257393/step Wall: 2054.88, 0.00257393/step, 3.04725 hours remaining, 207.234375 MB of memory in use. ENERGY: 738000 614.6260 1759.8222 1745.4648 96.7378 -212530.4620 18169.6985 0.0000 0.0000 34576.9287 -155567.1840 299.8691 -190144.1127 -155470.8812 298.4703 -23.7967 11.6946 562182.3162 9.3149 9.3007 PRESSURE: 739000 -233.679 -32.5019 -60.0243 -32.5028 -116.037 -50.2896 -60.0241 -50.2896 -68.9181 GPRESSURE: 739000 -104.962 7.89674 -90.8062 -40.9448 -143.425 -11.3417 -11.6452 -6.70958 -73.4021 PRESSAVG: 739000 -10.2808 19.7631 9.9793 19.763 -11.6146 14.1709 9.9793 14.171 -1.3747 GPRESSAVG: 739000 -10.3519 20.406 9.78426 19.1785 -11.3511 14.4158 10.1244 14.3341 -1.48052 TIMING: 739000 CPU: 2057.45, 0.00257482/step Wall: 2057.45, 0.00257482/step, 3.04759 hours remaining, 207.234375 MB of memory in use. ENERGY: 739000 564.5614 1793.7744 1731.9968 95.6177 -212601.6272 18058.2632 0.0000 0.0000 34624.0733 -155733.3404 300.2779 -190357.4137 -155633.4163 298.1204 -139.5444 -107.2633 560577.6189 -7.7567 -7.7278 WRITING VELOCITIES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 740000 WRITING COORDINATES TO RESTART FILE AT STEP 740000 FINISHED WRITING RESTART COORDINATES PRESSURE: 740000 -8.30561 -84.9128 194.221 -84.9118 -121.497 -4.47517 194.221 -4.475 7.92181 GPRESSURE: 740000 4.58103 -89.9476 189.102 27.9039 -85.0986 -35.6724 180.72 42.2829 61.264 PRESSAVG: 740000 -0.79341 -2.74958 -1.41124 -2.74954 10.9016 27.8516 -1.4112 27.8517 -6.86379 GPRESSAVG: 740000 -0.795757 -2.69552 -0.76577 -2.75944 10.6705 27.4768 -1.48308 28.1709 -6.58657 TIMING: 740000 CPU: 2060.05, 0.00259537/step Wall: 2060.05, 0.00259537/step, 3.07119 hours remaining, 207.234375 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: 740000 590.3327 1779.4814 1729.0815 104.0715 -212779.2929 18463.5851 0.0000 0.0000 34324.1858 -155788.5549 297.6771 -190112.7407 -155695.1320 298.5019 -40.6268 -6.4179 561708.6665 1.0815 1.0960 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 740000 LDB: ============= START OF LOAD BALANCING ============== 2064.08 LDB: ============== END OF LOAD BALANCING =============== 2064.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2064.08 LDB: ============= START OF LOAD BALANCING ============== 2064.34 LDB: Largest compute 5842 load 0.020104 is 16.9% of average load 0.118856 LDB: Average compute 0.001340 is 1.1% of average load 0.118856 LDB: TIME 2064.34 LOAD: AVG 0.118856 MAX 0.165263 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.285 MB LDB: TIME 2064.34 LOAD: AVG 0.118856 MAX 0.165263 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.488 MB LDB: TIME 2064.34 LOAD: AVG 0.118856 MAX 0.165263 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2064.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2064.35 PRESSURE: 741000 214.964 123.257 -27.0971 123.257 -46.3044 39.9063 -27.0974 39.9067 211.458 GPRESSURE: 741000 309.827 172.626 14.5198 37.9106 -25.0656 106.229 -37.9922 21.4427 191.525 PRESSAVG: 741000 -17.5655 -9.95264 -5.67398 -9.95261 35.5769 16.6251 -5.67399 16.6251 -4.94684 GPRESSAVG: 741000 -17.6488 -10.0786 -6.02837 -9.56508 35.6426 17.2407 -5.26776 16.2174 -5.28396 TIMING: 741000 CPU: 2062.64, 0.00259497/step Wall: 2062.64, 0.00259497/step, 3.06999 hours remaining, 207.031250 MB of memory in use. ENERGY: 741000 624.3285 1789.6924 1750.0151 109.5506 -212758.1171 18534.9998 0.0000 0.0000 34444.3062 -155505.2246 298.7189 -189949.5308 -155413.4035 298.8904 126.7058 158.7621 561746.0949 4.3548 4.2366 PRESSURE: 742000 -286.298 -98.8462 114.84 -98.8455 -362.704 92.1296 114.841 92.1288 -20.4473 GPRESSURE: 742000 -254.33 -79.3821 100.39 -67.1712 -362.971 24.4347 121.922 36.9685 40.6422 PRESSAVG: 742000 9.96189 32.8911 -2.63953 32.8911 -37.1444 -12.3608 -2.63951 -12.3607 25.2397 GPRESSAVG: 742000 10.1782 32.6595 -2.61821 32.6931 -37.4836 -12.6631 -3.10768 -12.2422 25.2585 TIMING: 742000 CPU: 2065.22, 0.00258297/step Wall: 2065.22, 0.00258297/step, 3.05509 hours remaining, 207.234375 MB of memory in use. ENERGY: 742000 642.3445 1865.8179 1709.1129 90.8554 -212374.4923 17944.7017 0.0000 0.0000 34496.2685 -155625.3914 299.1695 -190121.6599 -155531.2231 298.5224 -223.1497 -192.2197 562433.1283 -0.6476 -0.6823 PRESSURE: 743000 -58.3147 -7.08051 -59.8478 -7.0804 -56.5043 -56.194 -59.8475 -56.1952 136.148 GPRESSURE: 743000 -26.1687 -10.4589 -95.5894 -45.7831 2.42299 -76.5926 -152.351 -81.4257 132.686 PRESSAVG: 743000 -12.5773 -6.59828 -20.3709 -6.59826 0.400895 -9.81583 -20.371 -9.81582 -5.0676 GPRESSAVG: 743000 -12.5017 -6.66965 -20.5492 -6.52348 0.313646 -9.93813 -20.4747 -10.0818 -4.88489 TIMING: 743000 CPU: 2067.82, 0.00259474/step Wall: 2067.82, 0.00259474/step, 3.06828 hours remaining, 207.234375 MB of memory in use. ENERGY: 743000 580.6867 1752.1477 1743.0680 99.1145 -212716.3673 18304.4433 0.0000 0.0000 34204.8946 -156032.0125 296.6426 -190236.9071 -155938.2925 297.5717 7.1095 36.3134 560121.5776 -5.7480 -5.6910 PRESSURE: 744000 60.9461 69.2875 52.3036 69.2879 -237.789 -143.082 52.3037 -143.083 -63.675 GPRESSURE: 744000 127.131 -0.656118 68.2121 132.517 -228.151 -148.704 90.609 -92.7769 -37.8529 PRESSAVG: 744000 -6.11595 5.19713 17.5288 5.19718 -6.99131 27.2279 17.5287 27.2279 12.8232 GPRESSAVG: 744000 -5.89405 5.43911 17.4046 4.83938 -6.8233 27.7341 17.6431 27.3877 12.4927 TIMING: 744000 CPU: 2070.4, 0.00258384/step Wall: 2070.4, 0.00258384/step, 3.05467 hours remaining, 207.234375 MB of memory in use. ENERGY: 744000 590.9960 1762.1437 1742.1411 105.1898 -212610.1551 18122.1539 0.0000 0.0000 34589.1569 -155698.3737 299.9751 -190287.5307 -155604.4326 298.0658 -80.1728 -46.2910 562611.0070 -0.0947 -0.0749 LDB: ============= START OF LOAD BALANCING ============== 2074.44 LDB: ============== END OF LOAD BALANCING =============== 2074.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2074.44 LDB: ============= START OF LOAD BALANCING ============== 2074.7 LDB: Largest compute 5842 load 0.021982 is 18.5% of average load 0.118937 LDB: Average compute 0.001351 is 1.1% of average load 0.118937 LDB: TIME 2074.7 LOAD: AVG 0.118937 MAX 0.167289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 2074.7 LOAD: AVG 0.118937 MAX 0.167289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: TIME 2074.7 LOAD: AVG 0.118937 MAX 0.167289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2074.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2074.71 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: 745000 85.7331 -32.6094 130.936 -32.6094 -48.1337 -131.22 130.937 -131.22 292.488 GPRESSURE: 745000 54.8371 -80.3952 130.288 11.8635 -30.8683 -68.044 143.272 -106.289 402.488 PRESSAVG: 745000 -6.88487 -0.174747 22.6923 -0.174739 -13.2067 -5.32204 22.6923 -5.32203 14.1604 GPRESSAVG: 745000 -6.8975 -0.271967 22.47 0.0796107 -13.3176 -5.77692 22.8509 -5.56641 14.1799 TIMING: 745000 CPU: 2073.02, 0.00261675/step Wall: 2073.02, 0.00261675/step, 3.09285 hours remaining, 207.550781 MB of memory in use. ENERGY: 745000 609.3737 1770.3391 1720.9469 96.3560 -212318.1353 18366.1592 0.0000 0.0000 34337.8401 -155417.1203 297.7956 -189754.9604 -155317.9015 298.4476 110.0292 142.1521 561570.6023 -1.9771 -2.0117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 745000 PRESSURE: 746000 211.826 9.6092 173.739 9.60965 -157.502 147.56 173.739 147.56 148.023 GPRESSURE: 746000 244.436 71.2526 87.8423 -33.8205 -113.683 165.634 217.15 160.807 165.164 PRESSAVG: 746000 -13.3417 6.24054 4.96497 6.24052 6.76994 22.5183 4.96498 22.5183 4.48607 GPRESSAVG: 746000 -13.3664 6.25886 5.23944 6.11742 7.01709 22.6023 4.85829 22.5958 4.37806 TIMING: 746000 CPU: 2075.6, 0.00257986/step Wall: 2075.6, 0.00257986/step, 3.04853 hours remaining, 207.550781 MB of memory in use. ENERGY: 746000 577.7635 1814.8367 1751.0570 106.1879 -212481.3976 18291.8556 0.0000 0.0000 34516.3301 -155423.3668 299.3435 -189939.6969 -155327.0202 298.7092 67.4490 98.6390 561820.4947 -0.6952 -0.6571 PRESSURE: 747000 194.516 -106.871 -99.6111 -106.871 -122.248 36.3185 -99.6105 36.319 -205.612 GPRESSURE: 747000 192.152 -133.169 -83.7798 -81.7189 -47.6431 68.4173 -214.224 38.5905 -179.592 PRESSAVG: 747000 11.1719 13.8471 -14.8601 13.8471 16.5045 10.4559 -14.86 10.4558 -16.6816 GPRESSAVG: 747000 11.2054 13.8433 -15.3951 13.9439 16.5674 10.2585 -14.9558 10.7507 -16.7028 TIMING: 747000 CPU: 2078.18, 0.0025816/step Wall: 2078.18, 0.0025816/step, 3.04987 hours remaining, 207.550781 MB of memory in use. ENERGY: 747000 570.9642 1771.1000 1748.4354 95.9212 -212552.4354 18278.9126 0.0000 0.0000 34781.0095 -155306.0925 301.6390 -190087.1020 -155205.3849 299.1689 -44.4479 -11.6942 561895.3309 3.6649 3.6900 PRESSURE: 748000 -30.1291 83.0483 -78.6673 83.049 5.11962 -78.2001 -78.6683 -78.1995 26.4264 GPRESSURE: 748000 54.1767 128.953 -63.3983 30.6444 69.4058 -76.574 -125.705 -17.1104 -22.5581 PRESSAVG: 748000 5.68609 -5.63394 -16.0296 -5.63396 4.00034 12.7738 -16.0296 12.7738 -18.2591 GPRESSAVG: 748000 5.62217 -5.33807 -15.6398 -5.59682 3.99546 12.5736 -16.1042 12.7865 -18.036 TIMING: 748000 CPU: 2080.76, 0.00257809/step Wall: 2080.76, 0.00257809/step, 3.04501 hours remaining, 207.550781 MB of memory in use. ENERGY: 748000 592.6059 1783.0613 1735.9035 102.3033 -212210.7314 18227.6298 0.0000 0.0000 34526.8361 -155242.3916 299.4346 -189769.2277 -155144.2382 299.1612 0.4723 33.6748 560329.0292 -2.8576 -2.8061 LDB: ============= START OF LOAD BALANCING ============== 2084.79 LDB: ============== END OF LOAD BALANCING =============== 2084.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2084.79 LDB: ============= START OF LOAD BALANCING ============== 2085.05 LDB: Largest compute 5842 load 0.021109 is 17.7% of average load 0.118931 LDB: Average compute 0.001350 is 1.1% of average load 0.118931 LDB: TIME 2085.05 LOAD: AVG 0.118931 MAX 0.166749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.602 MB LDB: TIME 2085.05 LOAD: AVG 0.118931 MAX 0.166749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: TIME 2085.05 LOAD: AVG 0.118931 MAX 0.166749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2085.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2085.06 PRESSURE: 749000 -78.1622 -181.159 -102.803 -181.159 -192.265 -116.032 -102.803 -116.033 -98.2062 GPRESSURE: 749000 -24.5195 -167.855 -143.442 -114.415 -167.467 -123.011 -98.1306 -16.1818 -82.4355 PRESSAVG: 749000 -16.7724 -14.3265 -14.5628 -14.3266 7.90118 2.1328 -14.5628 2.13284 15.7219 GPRESSAVG: 749000 -16.5716 -14.2351 -15.1976 -14.7866 8.11535 2.52283 -14.6654 1.73648 15.6383 TIMING: 749000 CPU: 2083.35, 0.00259566/step Wall: 2083.35, 0.00259566/step, 3.06504 hours remaining, 210.109375 MB of memory in use. ENERGY: 749000 624.3739 1781.6258 1733.5049 99.4681 -212112.8573 18233.1865 0.0000 0.0000 34627.4817 -155013.2163 300.3075 -189640.6980 -154914.8393 300.1130 -122.8778 -91.4741 561724.8660 2.2836 2.3940 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 750000 WRITING COORDINATES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 750000 -119.772 -38.5454 15.3478 -38.5447 -186.165 64.5192 15.3488 64.5205 -174.396 GPRESSURE: 750000 -87.1396 -92.3891 -13.1706 14.1012 -172.285 54.1778 52.3403 134.706 -137.612 PRESSAVG: 750000 -8.0125 3.94318 -25.9209 3.94321 32.5134 -5.21306 -25.9209 -5.21307 -6.3048 GPRESSAVG: 750000 -8.08927 4.03931 -25.8908 4.38953 32.3672 -5.1931 -25.5446 -4.83603 -6.27571 TIMING: 750000 CPU: 2086.01, 0.0026579/step Wall: 2086.01, 0.0026579/step, 3.1378 hours remaining, 210.437500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 750000 610.7502 1810.7896 1731.2277 98.6201 -212543.2325 18222.8695 0.0000 0.0000 34690.6201 -155378.3554 300.8550 -190068.9755 -155286.0025 300.0366 -160.1111 -132.3455 561983.5134 6.0654 6.0007 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 750000 WRITING VELOCITIES TO RESTART FILE AT STEP 750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 751000 8.11452 -151.176 -23.5921 -151.176 15.5411 -80.6237 -23.5907 -80.6238 -266.116 GPRESSURE: 751000 82.5807 -133.289 -21.7023 -119.078 49.7894 -132.525 -19.0318 -71.5659 -269.142 PRESSAVG: 751000 26.0397 18.7817 35.4806 18.7817 -28.9129 -4.5292 35.4806 -4.52918 4.37957 GPRESSAVG: 751000 26.1373 18.7045 35.45 18.7366 -28.8631 -4.52868 35.2387 -4.56517 4.43559 TIMING: 751000 CPU: 2088.6, 0.00259117/step Wall: 2088.6, 0.00259117/step, 3.05831 hours remaining, 210.437500 MB of memory in use. ENERGY: 751000 616.4856 1794.9484 1761.4113 92.3533 -212687.5655 18330.5093 0.0000 0.0000 34629.5794 -155462.2783 300.3257 -190091.8577 -155363.4672 299.2445 -80.8200 -45.5907 562135.7151 0.5021 0.5699 PRESSURE: 752000 35.6852 33.8631 14.8324 33.863 -46.2742 -9.87615 14.834 -9.87789 -197.238 GPRESSURE: 752000 92.3312 106.122 37.5609 69.1521 -27.0946 -32.1982 39.3599 -40.6327 -180.733 PRESSAVG: 752000 -26.7721 4.00239 -2.6982 4.00239 13.8803 -16.4738 -2.69818 -16.4738 0.458667 GPRESSAVG: 752000 -26.6677 4.04715 -2.7645 4.10541 13.9995 -16.7584 -2.86954 -16.5594 0.184106 TIMING: 752000 CPU: 2091.18, 0.00258108/step Wall: 2091.18, 0.00258108/step, 3.04568 hours remaining, 210.437500 MB of memory in use. ENERGY: 752000 604.9057 1761.6757 1739.3288 109.8932 -212343.3503 18107.5709 0.0000 0.0000 34615.3215 -155404.6547 300.2020 -190019.9761 -155304.5196 299.5551 -69.2756 -38.4987 560728.0672 -4.1444 -4.1613 LDB: ============= START OF LOAD BALANCING ============== 2095.21 LDB: ============== END OF LOAD BALANCING =============== 2095.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2095.22 LDB: ============= START OF LOAD BALANCING ============== 2095.48 LDB: Largest compute 5842 load 0.023400 is 19.7% of average load 0.118924 LDB: Average compute 0.001351 is 1.1% of average load 0.118924 LDB: TIME 2095.48 LOAD: AVG 0.118924 MAX 0.165706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.59 MB LDB: TIME 2095.48 LOAD: AVG 0.118924 MAX 0.165706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.59 MB LDB: TIME 2095.48 LOAD: AVG 0.118924 MAX 0.165706 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.59 MB LDB: ============== END OF LOAD BALANCING =============== 2095.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2095.49 PRESSURE: 753000 -50.8 8.41445 -30.5211 8.41393 -53.5516 -135.255 -30.5216 -135.253 -120.859 GPRESSURE: 753000 -10.5729 103.377 -65.7495 -36.8382 -30.0577 -114.733 14.3485 -133.2 -79.4366 PRESSAVG: 753000 5.31276 8.7891 -10.7595 8.78905 -1.83023 5.44754 -10.7596 5.44755 0.0401661 GPRESSAVG: 753000 5.27639 9.13833 -10.6099 8.53045 -1.99269 5.07596 -10.9059 5.55766 0.214647 TIMING: 753000 CPU: 2093.79, 0.00260605/step Wall: 2093.79, 0.00260605/step, 3.07441 hours remaining, 206.976562 MB of memory in use. ENERGY: 753000 571.2872 1767.8751 1718.4210 90.8607 -211749.7622 17865.5555 0.0000 0.0000 34714.9783 -155020.7843 301.0663 -189735.7626 -154929.0960 299.1704 -75.0702 -40.0224 561582.8418 1.1742 1.1661 PRESSURE: 754000 154.804 45.1785 215.52 45.1789 37.7819 4.65836 215.52 4.65835 -78.3767 GPRESSURE: 754000 176.614 67.508 175.37 13.0384 29.3656 58.3975 333.658 34.6117 19.391 PRESSAVG: 754000 10.3963 6.88033 20.6173 6.88033 10.8418 -28.6233 20.6173 -28.6233 -0.568059 GPRESSAVG: 754000 10.0879 6.63134 20.7517 6.80025 11.2608 -27.9007 20.8159 -28.7954 -0.580071 TIMING: 754000 CPU: 2096.38, 0.00258685/step Wall: 2096.38, 0.00258685/step, 3.05105 hours remaining, 206.976562 MB of memory in use. ENERGY: 754000 623.7208 1772.4683 1757.7984 93.9934 -211986.0785 18313.6928 0.0000 0.0000 34449.3715 -154975.0333 298.7628 -189424.4048 -154881.6518 299.7871 38.0697 75.1234 561332.8884 6.8900 6.9229 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: 755000 19.6988 -141.205 -19.2062 -141.205 -246.44 -55.2791 -19.2049 -55.2782 -37.5194 GPRESSURE: 755000 36.5395 -214.615 -68.8706 -110.848 -214.197 -141.88 -51.6036 -12.47 18.0822 PRESSAVG: 755000 -2.68702 9.54606 35.2897 9.54608 22.044 10.2603 35.2897 10.2603 -0.766823 GPRESSAVG: 755000 -2.66285 9.42765 35.2752 9.61766 21.8471 10.0775 35.3271 10.2159 -0.856343 TIMING: 755000 CPU: 2098.98, 0.00260547/step Wall: 2098.98, 0.00260547/step, 3.07229 hours remaining, 206.976562 MB of memory in use. ENERGY: 755000 592.0412 1757.9023 1754.5724 102.1697 -212137.6464 18111.9234 0.0000 0.0000 34485.9979 -155333.0396 299.0805 -189819.0374 -155232.7780 300.2237 -88.0869 -53.1916 561552.4566 6.1967 6.1093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 755000 PRESSURE: 756000 -143.772 33.2575 28.3579 33.2588 -156.856 56.5807 28.358 56.5805 111.497 GPRESSURE: 756000 -82.5365 14.4268 -6.90175 54.8388 -130.561 90.6076 59.2971 0.352276 127.126 PRESSAVG: 756000 -13.9019 -25.0896 -21.1757 -25.0896 30.736 -4.54803 -21.1757 -4.54798 4.78825 GPRESSAVG: 756000 -13.8492 -25.2048 -20.7351 -24.8537 30.5871 -3.99171 -21.2289 -4.5999 4.83561 TIMING: 756000 CPU: 2101.57, 0.00258536/step Wall: 2101.57, 0.00258536/step, 3.04785 hours remaining, 206.976562 MB of memory in use. ENERGY: 756000 586.0561 1795.6651 1751.0329 111.3734 -211695.9694 18027.5491 0.0000 0.0000 34266.0946 -155158.1981 297.1733 -189424.2927 -155067.6174 299.5003 -63.0436 -28.6570 561942.3893 7.2075 7.1912 LDB: ============= START OF LOAD BALANCING ============== 2105.6 LDB: ============== END OF LOAD BALANCING =============== 2105.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2105.6 LDB: ============= START OF LOAD BALANCING ============== 2105.86 LDB: Largest compute 5842 load 0.022819 is 19.2% of average load 0.119010 LDB: Average compute 0.001348 is 1.1% of average load 0.119010 LDB: TIME 2105.86 LOAD: AVG 0.11901 MAX 0.168686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 2105.86 LOAD: AVG 0.11901 MAX 0.168686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: TIME 2105.86 LOAD: AVG 0.11901 MAX 0.168686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.977 MB LDB: ============== END OF LOAD BALANCING =============== 2105.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2105.87 PRESSURE: 757000 46.4695 39.3896 -50.4622 39.3894 335.798 -52.7364 -50.4625 -52.7367 204.15 GPRESSURE: 757000 35.5217 80.9151 -73.0486 -10.6948 378.004 16.3416 -51.4274 -41.8467 287.299 PRESSAVG: 757000 30.3129 -10.027 27.6616 -10.027 -35.0843 32.4891 27.6616 32.4891 -5.49883 GPRESSAVG: 757000 30.2788 -9.94518 27.6946 -10.1741 -35.0497 32.2271 27.9771 32.451 -5.31767 TIMING: 757000 CPU: 2104.15, 0.00258706/step Wall: 2104.15, 0.00258706/step, 3.04914 hours remaining, 210.062500 MB of memory in use. ENERGY: 757000 583.0376 1767.7945 1731.3912 89.7986 -212407.7674 18505.7465 0.0000 0.0000 34583.4937 -155146.5053 299.9260 -189729.9990 -155053.0007 299.5097 195.4722 233.6081 562606.2978 -3.4234 -3.3629 PRESSURE: 758000 -172.146 73.863 60.2342 73.8644 172.582 -24.8154 60.2337 -24.8145 22.8051 GPRESSURE: 758000 -169.494 116.032 127.854 70.637 216.004 -33.3184 79.976 24.6808 82.3032 PRESSAVG: 758000 -19.1793 10.6134 -39.6287 10.6135 4.81981 29.1965 -39.6287 29.1965 16.4285 GPRESSAVG: 758000 -19.3301 10.9765 -39.5824 10.621 4.76735 29.4746 -39.7745 28.9318 16.5202 TIMING: 758000 CPU: 2106.74, 0.00258018/step Wall: 2106.74, 0.00258018/step, 3.04031 hours remaining, 210.132812 MB of memory in use. ENERGY: 758000 627.7489 1770.2034 1722.4386 103.4960 -212822.3295 18377.9629 0.0000 0.0000 34599.7470 -155620.7327 300.0669 -190220.4797 -155523.6683 299.0538 7.7469 42.9376 561293.5830 0.6897 0.6525 PRESSURE: 759000 -3.41168 -72.2033 -102.002 -72.2024 -36.8416 -66.2989 -102.003 -66.2972 -199.666 GPRESSURE: 759000 -0.554666 -128.511 -112.64 -104.007 -30.7858 -115.277 -65.9718 -68.1118 -125.239 PRESSAVG: 759000 5.95614 5.42487 -2.36348 5.42491 -18.6502 7.35953 -2.36347 7.35951 8.50448 GPRESSAVG: 759000 6.1621 4.91136 -2.5463 5.32271 -18.8005 6.86886 -2.44664 7.83117 8.60095 TIMING: 759000 CPU: 2109.31, 0.00257567/step Wall: 2109.31, 0.00257567/step, 3.03428 hours remaining, 210.132812 MB of memory in use. ENERGY: 759000 590.5689 1722.5039 1744.2752 94.3567 -212507.2283 18077.8983 0.0000 0.0000 34373.6622 -155903.9631 298.1062 -190277.6253 -155815.0619 297.9326 -79.9730 -52.1931 559994.8935 -1.3965 -1.3458 PRESSURE: 760000 -104.136 24.1288 123.641 24.1287 -2.09397 -26.7393 123.64 -26.7399 51.3144 GPRESSURE: 760000 -76.9901 -93.4788 63.9101 51.4144 92.3088 -4.37818 137.759 -40.7463 37.443 PRESSAVG: 760000 38.5109 -4.53614 -4.14499 -4.53612 -57.0493 9.32457 -4.14497 9.32456 30.2966 GPRESSAVG: 760000 38.95 -4.60354 -4.5421 -4.25054 -56.9919 9.03618 -3.95459 9.2506 30.2208 TIMING: 760000 CPU: 2111.89, 0.00257436/step Wall: 2111.89, 0.00257436/step, 3.03202 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: 760000 592.9331 1750.4474 1763.2801 96.5860 -212344.3467 18283.4042 0.0000 0.0000 34335.0205 -155522.6754 297.7711 -189857.6959 -155427.8558 298.1998 -18.3053 17.5873 562657.4447 3.9194 4.0596 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 760000 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 LDB: ============= START OF LOAD BALANCING ============== 2115.93 LDB: ============== END OF LOAD BALANCING =============== 2115.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2115.93 LDB: ============= START OF LOAD BALANCING ============== 2116.19 LDB: Largest compute 5842 load 0.020940 is 17.6% of average load 0.118919 LDB: Average compute 0.001347 is 1.1% of average load 0.118919 LDB: TIME 2116.2 LOAD: AVG 0.118919 MAX 0.16434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 2116.2 LOAD: AVG 0.118919 MAX 0.16434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: TIME 2116.2 LOAD: AVG 0.118919 MAX 0.16434 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2116.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2116.2 PRESSURE: 761000 -74.7736 111.817 94.2732 111.817 180.001 -114.38 94.2727 -114.38 -140.958 GPRESSURE: 761000 -62.0969 158.69 34.852 23.5409 200.232 -71.8219 68.2328 -39.9396 -73.3256 PRESSAVG: 761000 10.6124 8.72037 -2.4551 8.72036 -20.8172 12.3435 -2.4551 12.3436 13.3038 GPRESSAVG: 761000 10.4148 8.8446 -2.49617 8.469 -20.5847 12.5836 -2.44167 12.373 13.4533 TIMING: 761000 CPU: 2114.49, 0.00260566/step Wall: 2114.49, 0.00260566/step, 3.06817 hours remaining, 207.601562 MB of memory in use. ENERGY: 761000 603.4077 1752.5558 1721.1399 93.4949 -212307.3835 18170.7322 0.0000 0.0000 34517.9187 -155448.1343 299.3573 -189966.0531 -155356.3415 298.6204 -11.9102 21.6032 559840.3949 1.0330 1.0945 PRESSURE: 762000 -56.7293 -34.5764 -17.1663 -34.5759 -352.954 100.594 -17.1661 100.595 -55.785 GPRESSURE: 762000 -11.6572 -122.331 114.086 78.1828 -287.433 130.302 -127.274 77.0512 -52.6459 PRESSAVG: 762000 8.84748 -11.2146 -8.4733 -11.2146 11.6112 17.1933 -8.47333 17.1933 -5.07953 GPRESSAVG: 762000 8.9243 -11.2022 -8.06272 -11.6441 11.4198 17.1977 -8.43818 17.0246 -4.83816 TIMING: 762000 CPU: 2117.07, 0.00258362/step Wall: 2117.07, 0.00258362/step, 3.0415 hours remaining, 207.609375 MB of memory in use. ENERGY: 762000 606.3156 1822.8236 1730.6143 110.2864 -212205.4260 18076.7248 0.0000 0.0000 34522.2527 -155336.4086 299.3949 -189858.6613 -155243.3357 299.1822 -155.1560 -117.2452 563575.6169 5.1264 5.1687 PRESSURE: 763000 45.2078 -110.227 -25.6876 -110.227 -15.4494 76.1816 -25.6875 76.1829 42.0693 GPRESSURE: 763000 66.2205 -35.9549 -30.7364 -149.278 31.0837 38.2209 -107.19 111.102 76.0162 PRESSAVG: 763000 21.3489 -7.28374 0.103203 -7.28374 -16.5838 -3.87796 0.103195 -3.87798 -0.0798754 GPRESSAVG: 763000 21.5487 -7.65913 -0.0933724 -6.58228 -16.7377 -3.68798 0.402527 -4.02328 -0.0790029 TIMING: 763000 CPU: 2119.65, 0.00257196/step Wall: 2119.65, 0.00257196/step, 3.02706 hours remaining, 207.609375 MB of memory in use. ENERGY: 763000 621.9665 1795.4511 1744.8123 96.8257 -213027.1671 18642.0956 0.0000 0.0000 34197.2771 -155928.7388 296.5765 -190126.0158 -155838.2339 298.3792 23.9426 57.7735 560649.0820 1.5617 1.5773 PRESSURE: 764000 -58.7695 52.9938 105.512 52.9928 407.879 39.896 105.511 39.8959 -331.213 GPRESSURE: 764000 -26.1093 113.334 125.019 14.0602 408.131 18.6839 156.647 12.1285 -281.094 PRESSAVG: 764000 8.70505 -13.2691 -2.79711 -13.2691 -20.6862 -18.748 -2.79709 -18.748 22.3523 GPRESSAVG: 764000 8.95077 -13.0074 -2.78172 -13.5723 -20.6576 -18.9158 -2.67009 -19.1982 22.0151 TIMING: 764000 CPU: 2122.22, 0.00257015/step Wall: 2122.22, 0.00257015/step, 3.02421 hours remaining, 207.609375 MB of memory in use. ENERGY: 764000 614.2686 1740.3746 1755.1395 105.3777 -212654.6379 18368.0324 0.0000 0.0000 34544.2904 -155527.1547 299.5860 -190071.4450 -155437.9962 298.7457 5.9657 33.6423 561343.9199 3.4570 3.4361 LDB: ============= START OF LOAD BALANCING ============== 2126.25 LDB: ============== END OF LOAD BALANCING =============== 2126.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2126.25 LDB: ============= START OF LOAD BALANCING ============== 2126.51 LDB: Largest compute 5842 load 0.020782 is 17.5% of average load 0.118938 LDB: Average compute 0.001346 is 1.1% of average load 0.118938 LDB: TIME 2126.51 LOAD: AVG 0.118938 MAX 0.165469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 2126.51 LOAD: AVG 0.118938 MAX 0.165469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.121 MB LDB: TIME 2126.51 LOAD: AVG 0.118938 MAX 0.165469 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.121 MB LDB: ============== END OF LOAD BALANCING =============== 2126.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2126.52 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: 765000 -24.0488 -74.1546 111.872 -74.1547 -34.4143 -100.742 111.872 -100.742 -17.4839 GPRESSURE: 765000 25.1858 -95.7966 112.971 -17.6322 -35.7471 -148.146 -13.0086 -28.3072 29.354 PRESSAVG: 765000 39.3301 -1.94777 1.63226 -1.9478 -11.7741 -10.5715 1.63225 -10.5715 -33.5411 GPRESSAVG: 765000 39.3133 -1.68304 2.10123 -1.74353 -11.6379 -10.0802 1.03 -10.406 -33.6297 TIMING: 765000 CPU: 2124.9, 0.00268747/step Wall: 2124.9, 0.00268747/step, 3.16151 hours remaining, 208.382812 MB of memory in use. ENERGY: 765000 614.2422 1791.0802 1735.7000 85.1159 -212160.4368 18169.0128 0.0000 0.0000 34522.2694 -155243.0163 299.3950 -189765.2857 -155151.5289 299.2435 -25.3157 6.2642 561928.5634 -1.9951 -1.9848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 765000 PRESSURE: 766000 -57.9614 -49.5888 104.627 -49.5887 90.8625 -111.164 104.627 -111.163 0.895257 GPRESSURE: 766000 -12.4301 69.5811 134.982 -92.4926 114.091 -155.262 83.2463 -103.397 19.124 PRESSAVG: 766000 50.7228 7.75317 -12.8473 7.75319 0.875379 -8.79494 -12.8473 -8.79495 -37.7426 GPRESSAVG: 766000 50.8332 7.70665 -13.0295 7.40217 0.455121 -9.26861 -12.9766 -8.96869 -37.8182 TIMING: 766000 CPU: 2127.47, 0.0025703/step Wall: 2127.47, 0.0025703/step, 3.02295 hours remaining, 208.382812 MB of memory in use. ENERGY: 766000 597.7977 1834.7947 1768.8056 94.7466 -212515.0455 18424.6206 0.0000 0.0000 34483.1692 -155311.1111 299.0559 -189794.2803 -155221.4822 299.5276 11.2655 40.2616 562119.3378 4.6185 4.4900 PRESSURE: 767000 -79.1201 -20.0399 -61.3895 -20.0402 -19.1712 -15.3695 -61.3884 -15.3688 -160.836 GPRESSURE: 767000 -88.9811 18.4442 -33.6001 -92.5436 -34.355 -37.5412 -31.4306 32.624 -39.1851 PRESSAVG: 767000 -9.76662 -2.53878 -37.4324 -2.53883 11.9926 11.0484 -37.4324 11.0484 10.5229 GPRESSAVG: 767000 -9.93997 -2.96811 -37.6079 -2.18576 12.2293 11.1179 -37.0115 11.6176 10.6376 TIMING: 767000 CPU: 2130.05, 0.00257121/step Wall: 2130.05, 0.00257121/step, 3.02331 hours remaining, 208.382812 MB of memory in use. ENERGY: 767000 604.9861 1815.9186 1741.0556 97.1996 -212181.3954 18177.2982 0.0000 0.0000 34427.3215 -155317.6158 298.5716 -189744.9374 -155225.7930 299.0940 -86.3756 -54.1738 561215.6832 4.2496 4.3090 PRESSURE: 768000 -224.646 -29.2326 -55.835 -29.2325 -46.6977 -98.3281 -55.8347 -98.3261 -9.82112 GPRESSURE: 768000 -163.533 -24.906 27.9173 -9.51659 -22.0755 -123.955 -112.549 -140.032 5.73274 PRESSAVG: 768000 18.9212 -1.95109 4.5057 -1.95112 15.3697 28.6749 4.50568 28.6749 -19.9582 GPRESSAVG: 768000 18.6581 -1.88002 4.97326 -2.11505 15.3157 28.7992 4.34425 28.5613 -19.7667 TIMING: 768000 CPU: 2132.61, 0.0025669/step Wall: 2132.61, 0.0025669/step, 3.01753 hours remaining, 208.382812 MB of memory in use. ENERGY: 768000 616.1430 1840.0118 1750.1447 100.9417 -212431.6190 18125.3460 0.0000 0.0000 34548.0713 -155450.9605 299.6188 -189999.0317 -155357.2471 299.1957 -93.7216 -59.9587 559738.6135 4.7776 4.7357 LDB: ============= START OF LOAD BALANCING ============== 2136.64 LDB: ============== END OF LOAD BALANCING =============== 2136.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2136.64 LDB: ============= START OF LOAD BALANCING ============== 2136.9 LDB: Largest compute 5842 load 0.019430 is 16.3% of average load 0.118982 LDB: Average compute 0.001344 is 1.1% of average load 0.118982 LDB: TIME 2136.9 LOAD: AVG 0.118982 MAX 0.167915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.773 MB LDB: TIME 2136.9 LOAD: AVG 0.118982 MAX 0.167915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: TIME 2136.9 LOAD: AVG 0.118982 MAX 0.167915 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.883 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2136.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2136.91 PRESSURE: 769000 45.7157 -1.52554 17.3049 -1.5254 -163.118 -49.2002 17.3043 -49.199 176.736 GPRESSURE: 769000 109.738 -44.5108 10.4833 1.79715 -180.179 28.7646 6.46698 -133.969 226.339 PRESSAVG: 769000 -24.8307 6.30355 -23.4936 6.30356 0.504377 4.55181 -23.4936 4.55181 13.3211 GPRESSAVG: 769000 -24.6686 6.20744 -24.07 6.54557 0.632138 4.45948 -23.4537 4.7104 13.0613 TIMING: 769000 CPU: 2135.2, 0.0025837/step Wall: 2135.2, 0.0025837/step, 3.03657 hours remaining, 206.714844 MB of memory in use. ENERGY: 769000 607.5837 1803.3051 1746.2399 103.7957 -212965.5924 18444.4898 0.0000 0.0000 34527.3777 -155732.8006 299.4393 -190260.1783 -155637.7606 298.6265 19.7780 51.9661 561000.9361 -3.6684 -3.6584 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 770000 WRITING COORDINATES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 770000 48.2887 -46.215 1.08897 -46.2144 -174.704 -22.8377 1.09021 -22.839 -169.571 GPRESSURE: 770000 116.699 -83.2133 -32.8932 -96.1525 -155.574 -0.21739 15.9379 -31.5344 -160.414 PRESSAVG: 770000 -19.5003 -27.4957 -1.8583 -27.4957 19.3148 -28.7424 -1.85829 -28.7424 13.1385 GPRESSAVG: 770000 -19.4597 -27.5261 -1.71258 -27.2634 19.2706 -28.1389 -1.51314 -29.067 13.3496 TIMING: 770000 CPU: 2137.93, 0.00273449/step Wall: 2137.93, 0.00273449/step, 3.21302 hours remaining, 206.859375 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: 770000 560.8251 1806.0695 1751.1383 101.8082 -212356.0461 18253.0622 0.0000 0.0000 34326.9617 -155556.1811 297.7012 -189883.1428 -155461.1984 298.2150 -98.6619 -66.4297 563280.7503 4.3177 4.3869 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 770000 PRESSURE: 771000 89.773 6.13594 -17.6509 6.13776 361.963 16.179 -17.6518 16.1783 -50.5313 GPRESSURE: 771000 110.865 4.80307 -0.0900001 25.4604 394.793 -25.2138 45.5726 -14.2772 -4.09885 PRESSAVG: 771000 8.14698 -1.40131 -2.86655 -1.40133 2.355 -17.1797 -2.86655 -17.1797 -17.128 GPRESSAVG: 771000 7.89071 -1.37601 -2.95259 -1.86151 2.25001 -18.1428 -2.65574 -16.6996 -17.1592 TIMING: 771000 CPU: 2140.59, 0.00266352/step Wall: 2140.59, 0.00266352/step, 3.12889 hours remaining, 206.859375 MB of memory in use. ENERGY: 771000 604.3564 1741.1812 1752.5337 90.6073 -212548.3474 18429.0950 0.0000 0.0000 34480.3001 -155450.2736 299.0310 -189930.5737 -155357.8351 298.7786 133.7347 167.1863 561216.1212 -2.2087 -2.3395 PRESSURE: 772000 -145.195 -89.0999 59.5477 -89.0991 -123.057 -68.2261 59.5486 -68.2272 -359.621 GPRESSURE: 772000 -75.6602 -137.456 40.6951 -28.575 -76.2993 -89.3926 116.122 -129.742 -383.718 PRESSAVG: 772000 12.5842 -2.59614 13.4099 -2.59617 20.2976 -1.94268 13.41 -1.94275 -28.3962 GPRESSAVG: 772000 12.5383 -2.23607 13.4265 -2.40605 20.4977 -1.54898 13.3746 -2.01574 -28.5492 TIMING: 772000 CPU: 2143.17, 0.00257278/step Wall: 2143.17, 0.00257278/step, 3.02159 hours remaining, 206.859375 MB of memory in use. ENERGY: 772000 603.3016 1745.9799 1749.1899 102.1452 -211848.4576 17867.2673 0.0000 0.0000 34435.2174 -155345.3563 298.6401 -189780.5737 -155249.4041 299.0054 -209.2909 -178.5591 562565.2697 1.4952 1.4956 LDB: ============= START OF LOAD BALANCING ============== 2147.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2147.2 LDB: =============== DONE WITH MIGRATION ================ 2147.2 LDB: ============= START OF LOAD BALANCING ============== 2147.46 LDB: Largest compute 5842 load 0.021774 is 18.3% of average load 0.118892 LDB: Average compute 0.001350 is 1.1% of average load 0.118892 LDB: TIME 2147.46 LOAD: AVG 0.118892 MAX 0.168828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.977 MB LDB: TIME 2147.46 LOAD: AVG 0.118892 MAX 0.168828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: TIME 2147.46 LOAD: AVG 0.118892 MAX 0.168828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2147.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2147.47 PRESSURE: 773000 102.591 11.5005 -92.4116 11.5001 47.91 127.921 -92.411 127.919 -173.413 GPRESSURE: 773000 108.643 -44.7373 -10.8291 23.3156 92.8667 36.4822 -139.976 164.25 -120.723 PRESSAVG: 773000 15.3838 4.5368 -2.55071 4.53678 26.8801 -1.99301 -2.5507 -1.99298 -40.3841 GPRESSAVG: 773000 15.3221 4.37969 -2.10148 4.23746 26.8769 -2.05545 -2.8695 -1.92364 -40.273 TIMING: 773000 CPU: 2145.75, 0.00258335/step Wall: 2145.75, 0.00258335/step, 3.03328 hours remaining, 209.546875 MB of memory in use. ENERGY: 773000 597.7468 1789.5908 1743.5968 98.3496 -211790.6853 18164.7210 0.0000 0.0000 34389.7722 -155006.9081 298.2459 -189396.6803 -154915.9177 299.1765 -7.6371 26.9290 562777.7706 0.6266 0.6420 PRESSURE: 774000 6.5215 54.6372 97.7505 54.6366 59.2865 89.107 97.75 89.1056 17.7506 GPRESSURE: 774000 30.9804 54.0655 28.6447 22.9463 120.311 45.2739 142.328 176.712 33.2987 PRESSAVG: 774000 0.121522 16.9267 9.31119 16.9266 57.6197 -5.74652 9.31118 -5.74651 -52.2438 GPRESSAVG: 774000 0.373618 17.0064 9.39187 16.6205 57.7491 -5.95166 9.58808 -5.2046 -52.4858 TIMING: 774000 CPU: 2148.33, 0.00257683/step Wall: 2148.33, 0.00257683/step, 3.02492 hours remaining, 209.750000 MB of memory in use. ENERGY: 774000 600.6783 1735.5409 1747.1955 97.8179 -212147.2970 18263.6062 0.0000 0.0000 34688.1314 -155014.3269 300.8335 -189702.4582 -154917.7088 299.6712 27.8529 61.5301 561380.1307 1.8325 1.8790 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 160.533 -44.4139 -43.4733 -44.4142 -21.1862 -8.0498 -43.4737 -8.05085 502.819 GPRESSURE: 775000 221.334 -109.7 53.3774 11.1405 10.6903 -34.1052 -133.503 5.10131 501.941 PRESSAVG: 775000 5.06304 18.6672 2.84326 18.6672 -38.6106 42.3166 2.84331 42.3166 36.6037 GPRESSAVG: 775000 5.12474 18.27 2.7473 18.9894 -38.7528 42.6896 2.61977 41.8477 36.6115 TIMING: 775000 CPU: 2151.72, 0.00339176/step Wall: 2151.72, 0.00339176/step, 3.98061 hours remaining, 209.875000 MB of memory in use. ENERGY: 775000 558.2121 1780.4674 1758.8503 96.9784 -212460.9856 18499.7499 0.0000 0.0000 34478.8874 -155287.8402 299.0188 -189766.7275 -155190.8575 300.1303 214.0553 244.6552 560352.6078 1.0187 0.9945 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 775000 PRESSURE: 776000 151.937 9.98939 159.395 9.9901 43.4121 -66.6248 159.395 -66.6245 163.938 GPRESSURE: 776000 181.073 74.4673 204.803 28.6211 146.998 -107.955 151.91 -75.0781 144.304 PRESSAVG: 776000 31.4322 -14.2748 -6.38142 -14.2749 10.5741 10.4624 -6.38143 10.4625 -24.7104 GPRESSAVG: 776000 31.3532 -13.9704 -6.28918 -14.3657 10.6172 10.102 -6.03569 10.4203 -24.636 TIMING: 776000 CPU: 2154.4, 0.00268073/step Wall: 2154.4, 0.00268073/step, 3.14539 hours remaining, 209.875000 MB of memory in use. ENERGY: 776000 596.1223 1830.5538 1748.4018 101.4844 -212899.5829 18618.2706 0.0000 0.0000 34581.8197 -155422.9304 299.9115 -190004.7501 -155330.2699 299.3955 119.7623 157.4583 561335.5531 5.7653 5.7781 LDB: ============= START OF LOAD BALANCING ============== 2158.43 LDB: ============== END OF LOAD BALANCING =============== 2158.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2158.43 LDB: ============= START OF LOAD BALANCING ============== 2158.69 LDB: Largest compute 5842 load 0.019608 is 16.5% of average load 0.118949 LDB: Average compute 0.001347 is 1.1% of average load 0.118949 LDB: TIME 2158.69 LOAD: AVG 0.118949 MAX 0.168661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.844 MB LDB: TIME 2158.69 LOAD: AVG 0.118949 MAX 0.168661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.844 MB LDB: TIME 2158.69 LOAD: AVG 0.118949 MAX 0.168661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2158.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2158.7 PRESSURE: 777000 125.768 167.386 196.353 167.386 -155.003 64.6737 196.353 64.6725 123.894 GPRESSURE: 777000 136.365 202.484 215.655 156.019 -91.64 1.77959 216.124 226.46 156.666 PRESSAVG: 777000 33.8515 3.92923 10.456 3.92923 -23.9379 -16.6223 10.4559 -16.6223 -9.18849 GPRESSAVG: 777000 33.9278 4.02837 10.8709 3.80878 -23.8417 -16.261 10.0505 -15.963 -9.31972 TIMING: 777000 CPU: 2156.98, 0.00258291/step Wall: 2156.98, 0.00258291/step, 3.0299 hours remaining, 207.292969 MB of memory in use. ENERGY: 777000 613.6452 1776.5559 1737.8696 111.3807 -212413.2129 18380.4042 0.0000 0.0000 34518.5444 -155274.8128 299.3627 -189793.3572 -155183.1092 299.2879 31.5532 67.1305 562632.0273 0.2417 0.2555 PRESSURE: 778000 -158.76 109.231 -67.3358 109.23 -108.498 57.2212 -67.3355 57.2227 -208.595 GPRESSURE: 778000 -140.207 195.181 -129.696 59.7246 -83.4153 41.618 -37.4239 44.9425 -166.77 PRESSAVG: 778000 -29.5166 -12.2212 -14.9131 -12.2212 3.65554 -8.61639 -14.9131 -8.6164 32.6283 GPRESSAVG: 778000 -29.4136 -12.8361 -15.4041 -11.7191 3.68302 -8.65111 -14.5694 -9.28232 32.9421 TIMING: 778000 CPU: 2159.55, 0.00256534/step Wall: 2159.55, 0.00256534/step, 3.00857 hours remaining, 207.292969 MB of memory in use. ENERGY: 778000 604.4550 1787.8558 1741.5255 90.2448 -211922.3896 17876.6943 0.0000 0.0000 34766.8956 -155054.7187 301.5165 -189821.6143 -154961.6738 299.6383 -158.6179 -130.1307 562829.5290 2.2558 2.4038 PRESSURE: 779000 137.917 91.8934 -32.0702 91.8937 378.832 41.0814 -32.0708 41.0814 -183.27 GPRESSURE: 779000 144.155 94.8865 -156.45 113.893 356.452 -6.67954 36.5665 22.5145 -59.1774 PRESSAVG: 779000 4.60953 -34.8 -12.454 -34.8 1.47476 -6.06929 -12.454 -6.0693 -21.1762 GPRESSAVG: 779000 4.41508 -34.4776 -12.0707 -35.1363 1.42386 -6.64066 -12.6539 -5.95003 -20.9972 TIMING: 779000 CPU: 2162.13, 0.00258229/step Wall: 2162.13, 0.00258229/step, 3.02773 hours remaining, 207.292969 MB of memory in use. ENERGY: 779000 587.8239 1804.3909 1700.9790 95.7713 -212496.8900 18483.3784 0.0000 0.0000 34484.9417 -155339.6047 299.0713 -189824.5464 -155255.1330 299.2344 111.1595 147.1432 560903.1370 -5.0306 -5.0527 PRESSURE: 780000 214.028 -145.189 -58.7264 -145.19 14.3985 -19.3386 -58.7269 -19.338 44.1246 GPRESSURE: 780000 232.516 -70.5808 -43.2296 -150.957 47.5006 -26.0962 -1.26276 -35.4448 88.8492 PRESSAVG: 780000 -41.4092 -10.0829 42.6783 -10.0829 30.4891 15.6711 42.6782 15.6711 14.8259 GPRESSAVG: 780000 -41.6865 -9.26641 42.6164 -10.5529 30.4495 16.0204 42.5038 15.4817 14.9805 TIMING: 780000 CPU: 2164.71, 0.00257631/step Wall: 2164.71, 0.00257631/step, 3.02001 hours remaining, 207.292969 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: 780000 602.4505 1760.7419 1731.2960 88.3450 -212749.6692 18509.8498 0.0000 0.0000 34565.0109 -155491.9751 299.7657 -190056.9860 -155398.3276 298.7104 90.8504 122.9553 562450.3627 1.3020 1.2479 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 ============== 2169.12 LDB: ============== END OF LOAD BALANCING =============== 2169.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2169.12 LDB: ============= START OF LOAD BALANCING ============== 2169.38 LDB: Largest compute 5842 load 0.019265 is 16.2% of average load 0.118924 LDB: Average compute 0.001347 is 1.1% of average load 0.118924 LDB: TIME 2169.39 LOAD: AVG 0.118924 MAX 0.170962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.223 MB LDB: TIME 2169.39 LOAD: AVG 0.118924 MAX 0.170962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.223 MB LDB: TIME 2169.39 LOAD: AVG 0.118924 MAX 0.170962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.223 MB LDB: ============== END OF LOAD BALANCING =============== 2169.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2169.39 PRESSURE: 781000 -167.031 11.2885 45.3239 11.288 37.2376 97.085 45.3231 97.0853 78.9192 GPRESSURE: 781000 -127.988 68.7502 35.8891 -14.7175 65.5957 115.27 42.4201 123.101 129.094 PRESSAVG: 781000 6.78194 -8.9464 23.8114 -8.94642 25.1964 -13.5059 23.8113 -13.5059 -22.9321 GPRESSAVG: 781000 7.23015 -9.58434 23.0554 -8.40592 24.9374 -13.3475 24.0297 -13.4049 -23.0923 TIMING: 781000 CPU: 2167.68, 0.00297755/step Wall: 2167.68, 0.00297755/step, 3.48953 hours remaining, 208.566406 MB of memory in use. ENERGY: 781000 565.9036 1765.7408 1733.9853 103.5058 -212158.7843 18124.4128 0.0000 0.0000 34543.2963 -155321.9397 299.5774 -189865.2359 -155218.4284 298.7665 -16.9580 22.2340 562323.9656 3.0154 3.0251 PRESSURE: 782000 -153.998 -41.297 -5.57639 -41.2957 -95.318 126.16 -5.57729 126.16 -148.569 GPRESSURE: 782000 -35.8664 -76.4477 6.70453 60.9467 -100.367 162.372 11.798 134.645 -163.687 PRESSAVG: 782000 -14.7683 -12.1603 -8.58773 -12.1603 2.68564 1.08245 -8.58772 1.08245 -7.09443 GPRESSAVG: 782000 -14.6874 -12.1 -7.8469 -11.8644 2.9957 1.02535 -8.8219 0.596031 -7.34938 TIMING: 782000 CPU: 2170.25, 0.00256741/step Wall: 2170.25, 0.00256741/step, 3.00815 hours remaining, 208.566406 MB of memory in use. ENERGY: 782000 644.5460 1820.4071 1755.1101 112.7478 -212264.4244 18077.1780 0.0000 0.0000 34307.6373 -155546.7981 297.5336 -189854.4354 -155446.4109 298.5146 -132.6285 -99.9734 560307.7573 -6.3924 -6.3470 PRESSURE: 783000 134.386 71.6932 78.8041 71.6933 -234.154 -44.2584 78.8044 -44.2594 -27.2252 GPRESSURE: 783000 132.099 60.3594 49.9307 72.83 -210.983 -137.565 39.8037 22.5793 53.3417 PRESSAVG: 783000 2.85681 13.552 2.14296 13.552 5.10457 9.436 2.14292 9.43602 -12.5155 GPRESSAVG: 783000 2.76478 13.8023 2.13653 13.4607 4.93088 9.38023 2.71498 9.81887 -11.9937 TIMING: 783000 CPU: 2172.82, 0.00257035/step Wall: 2172.82, 0.00257035/step, 3.01088 hours remaining, 208.566406 MB of memory in use. ENERGY: 783000 602.1004 1786.1803 1766.3776 95.5573 -212810.4167 18358.7623 0.0000 0.0000 34708.1435 -155493.2952 301.0070 -190201.4388 -155398.2066 299.2951 -42.3311 -8.5139 560467.4415 -1.5180 -1.4327 PRESSURE: 784000 -67.4765 -155.173 -32.8475 -155.173 -105.011 -64.1194 -32.8468 -64.12 174.821 GPRESSURE: 784000 -18.9608 -168.874 -70.3199 -208.02 -50.3134 -57.6434 6.03738 -120.589 166.788 PRESSAVG: 784000 -17.2028 33.4944 -14.2984 33.4944 8.22768 -12.4328 -14.2984 -12.4328 7.40259 GPRESSAVG: 784000 -17.2623 33.1001 -14.6323 33.7401 8.08025 -12.5285 -14.5423 -12.812 7.37445 TIMING: 784000 CPU: 2175.4, 0.00257624/step Wall: 2175.4, 0.00257624/step, 3.01706 hours remaining, 208.566406 MB of memory in use. ENERGY: 784000 600.2994 1763.4036 1732.2870 97.7329 -212654.7122 18452.1225 0.0000 0.0000 34465.0669 -155543.7999 298.8989 -190008.8668 -155458.6441 298.8406 0.7778 32.5046 561459.1273 -0.5242 -0.6025 LDB: ============= START OF LOAD BALANCING ============== 2179.43 LDB: ============== END OF LOAD BALANCING =============== 2179.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2179.43 LDB: ============= START OF LOAD BALANCING ============== 2179.69 LDB: Largest compute 5842 load 0.019038 is 16.0% of average load 0.118994 LDB: Average compute 0.001344 is 1.1% of average load 0.118994 LDB: TIME 2179.69 LOAD: AVG 0.118994 MAX 0.168176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.125 MB LDB: TIME 2179.69 LOAD: AVG 0.118994 MAX 0.168176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: TIME 2179.69 LOAD: AVG 0.118994 MAX 0.168176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2179.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2179.7 PRESSURE: 785000 206.492 119.362 96.624 119.363 1.28187 -29.5886 96.6232 -29.5883 46.2374 GPRESSURE: 785000 182.689 57.3563 180.602 65.6521 56.6066 -94.5199 39.0313 13.3422 115.853 PRESSAVG: 785000 -23.4467 -5.45699 -5.59891 -5.45698 20.9539 15.8566 -5.59892 15.8566 14.071 GPRESSAVG: 785000 -23.3316 -5.27679 -5.07961 -5.56487 21.2871 15.82 -5.97902 15.6951 13.6568 TIMING: 785000 CPU: 2177.98, 0.00258549/step Wall: 2177.98, 0.00258549/step, 3.02717 hours remaining, 209.851562 MB of memory in use. ENERGY: 785000 619.6604 1793.7789 1729.4510 107.1529 -212320.2494 18274.9680 0.0000 0.0000 34417.7562 -155377.4821 298.4886 -189795.2383 -155280.7699 299.0875 84.6705 118.3828 560367.6443 3.8594 3.8708 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 -90.9099 -0.413623 137.099 -0.413684 -90.7552 -70.6871 137.1 -70.686 31.4326 GPRESSURE: 786000 -69.6265 4.19563 145.438 -6.70055 -49.8442 -34.353 192.591 -60.0634 78.9176 PRESSAVG: 786000 -13.9266 0.271913 7.23798 0.271907 14.9234 -11.2766 7.238 -11.2766 -3.16265 GPRESSAVG: 786000 -13.8186 0.903173 6.8705 -0.269577 14.845 -11.6049 7.35903 -11.108 -3.22407 TIMING: 786000 CPU: 2180.75, 0.00276787/step Wall: 2180.75, 0.00276787/step, 3.23995 hours remaining, 210.046875 MB of memory in use. ENERGY: 786000 615.6766 1786.5071 1778.1701 106.6358 -212122.7006 18191.4507 0.0000 0.0000 34513.1564 -155131.1039 299.3160 -189644.2603 -155039.6126 299.4993 -50.0775 -13.5177 562690.8578 -0.7220 -0.7326 PRESSURE: 787000 -91.9444 -113.591 -57.2989 -113.591 -84.5827 24.9454 -57.2985 24.946 255.587 GPRESSURE: 787000 -30.4295 -134.726 -78.3944 -155.934 -58.3603 72.2174 -60.4207 -14.7167 256.325 PRESSAVG: 787000 -3.02368 19.5342 5.82807 19.5342 12.3521 34.2566 5.82809 34.2566 5.78127 GPRESSAVG: 787000 -2.78113 19.4104 5.75795 19.5994 12.178 34.9004 6.09052 34.4042 5.51596 TIMING: 787000 CPU: 2183.32, 0.00256609/step Wall: 2183.32, 0.00256609/step, 3.00304 hours remaining, 210.046875 MB of memory in use. ENERGY: 787000 595.5686 1774.8931 1759.1702 97.2827 -211794.4946 17936.8474 0.0000 0.0000 34557.0527 -155073.6798 299.6967 -189630.7326 -154984.4379 299.4795 26.3532 55.8452 559987.8772 5.0366 4.9709 PRESSURE: 788000 -278.453 -41.9886 -71.1996 -41.99 -42.3836 -115.967 -71.2005 -115.966 -448.298 GPRESSURE: 788000 -272.945 -89.9623 -13.4132 -109.923 -44.6155 -107.529 -93.7072 -152.213 -351.19 PRESSAVG: 788000 14.6726 20.9498 7.54377 20.9498 9.34299 -7.66055 7.54373 -7.66056 -17.9731 GPRESSAVG: 788000 14.2941 20.5874 7.87716 21.0872 9.18187 -8.18353 7.34729 -7.36263 -17.5139 TIMING: 788000 CPU: 2185.88, 0.00256424/step Wall: 2185.88, 0.00256424/step, 3.00016 hours remaining, 210.046875 MB of memory in use. ENERGY: 788000 607.3373 1790.3319 1737.4687 92.8863 -211980.8617 17878.3217 0.0000 0.0000 34373.9171 -155500.5987 298.1084 -189874.5158 -155405.7207 299.5790 -256.3782 -222.9169 562667.7552 2.0142 1.9873 LDB: ============= START OF LOAD BALANCING ============== 2189.91 LDB: ============== END OF LOAD BALANCING =============== 2189.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2189.91 LDB: ============= START OF LOAD BALANCING ============== 2190.17 LDB: Largest compute 5842 load 0.019786 is 16.6% of average load 0.118844 LDB: Average compute 0.001342 is 1.1% of average load 0.118844 LDB: TIME 2190.17 LOAD: AVG 0.118844 MAX 0.169141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.242 MB LDB: TIME 2190.17 LOAD: AVG 0.118844 MAX 0.169141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 2190.17 LOAD: AVG 0.118844 MAX 0.169141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: ============== END OF LOAD BALANCING =============== 2190.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2190.18 PRESSURE: 789000 -86.6763 118.032 -168.404 118.033 173.114 -158.206 -168.404 -158.205 -113.97 GPRESSURE: 789000 -41.252 57.9657 -89.6872 139.378 239.926 -108.288 -137.175 -221.702 -117.786 PRESSAVG: 789000 2.78621 27.0376 -19.7846 27.0375 -6.88101 -12.4976 -19.7846 -12.4976 9.31764 GPRESSAVG: 789000 2.76566 26.9493 -19.6799 27.1172 -6.59907 -12.6918 -19.8175 -12.4537 9.10734 TIMING: 789000 CPU: 2188.46, 0.00257824/step Wall: 2188.46, 0.00257824/step, 3.01583 hours remaining, 207.035156 MB of memory in use. ENERGY: 789000 581.5833 1772.4046 1733.8231 99.9646 -212117.0083 18198.9434 0.0000 0.0000 34641.8075 -155088.4818 300.4317 -189730.2892 -154992.2827 298.8752 -9.1772 26.9628 562974.5936 1.7409 1.7580 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 790000 WRITING COORDINATES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 790000 99.272 91.2034 -2.83891 91.2029 -233.942 101.384 -2.83798 101.384 212.581 GPRESSURE: 790000 181.87 6.95029 45.2089 95.9271 -241.903 46.3932 -114.01 136.065 233.371 PRESSAVG: 790000 -2.60076 -2.52704 -5.9076 -2.527 -15.3531 -8.69471 -5.90759 -8.69469 26.4883 GPRESSAVG: 790000 -2.51554 -2.59595 -6.19525 -2.41834 -15.5573 -8.38163 -6.11434 -9.25022 26.4382 TIMING: 790000 CPU: 2191.08, 0.00262283/step Wall: 2191.08, 0.00262283/step, 3.06725 hours remaining, 207.164062 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: 790000 618.4411 1809.8349 1739.0283 99.7041 -212236.3152 18225.6798 0.0000 0.0000 34309.9561 -155433.6707 297.5537 -189743.6269 -155341.1125 299.6157 25.9705 57.7795 561428.1373 2.8448 2.7885 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 790000 WRITING VELOCITIES TO RESTART FILE AT STEP 790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 791000 110.79 15.1141 -24.1444 15.1141 -39.2584 -123.067 -24.1436 -123.067 -100.866 GPRESSURE: 791000 98.3515 6.09884 -0.0198824 -41.7171 33.5111 -163.176 -88.2566 -45.1747 -57.1201 PRESSAVG: 791000 11.5814 -10.5144 -12.4793 -10.5144 -32.8401 -8.3922 -12.4793 -8.39224 9.91413 GPRESSAVG: 791000 11.7995 -10.3942 -12.8092 -10.8176 -32.9862 -8.57498 -11.8893 -8.17655 9.93364 TIMING: 791000 CPU: 2193.78, 0.00269264/step Wall: 2193.78, 0.00269264/step, 3.14814 hours remaining, 207.164062 MB of memory in use. ENERGY: 791000 605.1241 1779.5284 1727.9390 100.2747 -212160.5509 18283.2346 0.0000 0.0000 34361.9498 -155302.5002 298.0046 -189664.4500 -155201.1397 298.9507 -9.7780 24.9141 563327.5356 -3.7815 -3.7510 PRESSURE: 792000 88.3563 -178.925 -84.0503 -178.926 -107.822 16.1031 -84.0498 16.1054 65.9948 GPRESSURE: 792000 131.908 -194.919 -191.513 -188.137 -77.6849 -28.774 7.61839 7.57899 106.682 PRESSAVG: 792000 -6.51421 12.18 6.32027 12.18 33.9431 -22.6152 6.32029 -22.6152 -29.0756 GPRESSAVG: 792000 -6.67795 12.4104 6.64139 11.7675 34.0686 -22.4983 5.77418 -22.8679 -29.0702 TIMING: 792000 CPU: 2196.34, 0.00256728/step Wall: 2196.34, 0.00256728/step, 3.00086 hours remaining, 207.164062 MB of memory in use. ENERGY: 792000 580.1290 1810.8414 1725.9636 95.6383 -212049.2222 18316.3064 0.0000 0.0000 34203.2198 -155317.1238 296.6281 -189520.3435 -155219.1833 299.1023 15.5096 53.6349 561479.4327 -0.5489 -0.5598 LDB: ============= START OF LOAD BALANCING ============== 2200.37 LDB: ============== END OF LOAD BALANCING =============== 2200.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2200.37 LDB: ============= START OF LOAD BALANCING ============== 2200.63 LDB: Largest compute 5842 load 0.018850 is 15.8% of average load 0.118946 LDB: Average compute 0.001348 is 1.1% of average load 0.118946 LDB: TIME 2200.63 LOAD: AVG 0.118946 MAX 0.165325 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.875 MB LDB: TIME 2200.63 LOAD: AVG 0.118946 MAX 0.165325 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 2200.63 LOAD: AVG 0.118946 MAX 0.165325 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2200.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2200.64 PRESSURE: 793000 -132.344 -79.408 194.893 -79.4081 -248.522 -14.1567 194.894 -14.1573 191.353 GPRESSURE: 793000 -74.7656 -17.3373 201.102 -62.5143 -205.004 -26.5966 244.269 70.5799 185.982 PRESSAVG: 793000 -13.298 -7.04532 -7.19233 -7.04534 3.95423 8.61516 -7.19236 8.61512 -3.2458 GPRESSAVG: 793000 -13.2444 -7.21879 -7.05453 -6.90926 4.09875 8.61107 -7.04295 8.83617 -3.22671 TIMING: 793000 CPU: 2198.92, 0.00257736/step Wall: 2198.92, 0.00257736/step, 3.01193 hours remaining, 205.753906 MB of memory in use. ENERGY: 793000 615.8182 1796.7102 1740.3761 112.2852 -212197.0940 17986.0391 0.0000 0.0000 34639.8025 -155306.0628 300.4143 -189945.8652 -155210.5088 298.9388 -63.1711 -31.2626 562125.9355 -4.1965 -4.1241 PRESSURE: 794000 -68.8868 -83.245 -52.3298 -83.2461 30.3378 -101.072 -52.3299 -101.072 -114.818 GPRESSURE: 794000 -56.8277 -54.1144 -123.976 -63.4102 95.6053 -124.271 27.1809 -113.204 -86.7243 PRESSAVG: 794000 11.9706 -17.2694 -9.41395 -17.2694 -8.78806 19.2473 -9.41397 19.2473 -12.4243 GPRESSAVG: 794000 11.6988 -17.0824 -10.1748 -16.8867 -8.69909 19.4102 -8.71903 19.2575 -12.0052 TIMING: 794000 CPU: 2201.48, 0.00255884/step Wall: 2201.48, 0.00255884/step, 2.98958 hours remaining, 205.753906 MB of memory in use. ENERGY: 794000 598.2904 1793.8406 1728.8482 98.5195 -212756.2413 18396.1736 0.0000 0.0000 34637.4869 -155503.0821 300.3942 -190140.5690 -155411.9325 299.1532 -51.1223 -15.9822 562236.1102 -3.0806 -3.0019 PRESSURE: 795000 258.772 61.998 99.104 61.9996 -125.597 172.354 99.1038 172.355 -208.027 GPRESSURE: 795000 236.372 -31.68 100.394 88.1242 -82.5758 200.346 194.939 183.872 -122.191 PRESSAVG: 795000 -18.0756 4.6865 -22.2412 4.68649 21.2745 -20.0381 -22.2412 -20.0381 4.28094 GPRESSAVG: 795000 -17.7162 4.6679 -21.8447 4.52269 21.287 -20.1844 -22.7448 -20.5689 4.15867 TIMING: 795000 CPU: 2204.04, 0.00256574/step Wall: 2204.04, 0.00256574/step, 2.99693 hours remaining, 205.753906 MB of memory in use. ENERGY: 795000 610.3293 1874.4723 1751.7515 105.2768 -212721.1099 18315.2924 0.0000 0.0000 34707.6303 -155356.3573 301.0026 -190063.9876 -155258.0846 298.7798 -24.9507 10.5350 561922.8857 2.4933 2.5765 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 87.3467 -16.5078 7.81543 -16.5083 -226.302 177.85 7.81368 177.852 -111.739 GPRESSURE: 796000 129.593 -8.0199 -35.1919 1.43403 -201.389 178.998 135.535 155.832 -83.064 PRESSAVG: 796000 -3.74121 -0.509124 -2.83987 -0.509163 -25.8706 -14.4212 -2.8399 -14.4211 35.7764 GPRESSAVG: 796000 -3.93445 -0.342665 -3.11907 -0.541483 -25.6692 -14.5411 -2.49682 -13.8698 35.8257 TIMING: 796000 CPU: 2207.01, 0.00296393/step Wall: 2207.01, 0.00296393/step, 3.46121 hours remaining, 205.753906 MB of memory in use. ENERGY: 796000 587.2672 1781.6557 1761.3349 108.3987 -212193.6819 17892.8905 0.0000 0.0000 34508.5964 -155553.5383 299.2764 -190062.1348 -155452.4508 299.1725 -83.5648 -51.6201 559807.0728 2.0548 2.0740 LDB: ============= START OF LOAD BALANCING ============== 2211.04 LDB: ============== END OF LOAD BALANCING =============== 2211.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2211.04 LDB: ============= START OF LOAD BALANCING ============== 2211.29 LDB: Largest compute 5842 load 0.018100 is 15.2% of average load 0.119006 LDB: Average compute 0.001349 is 1.1% of average load 0.119006 LDB: TIME 2211.3 LOAD: AVG 0.119006 MAX 0.169378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.059 MB LDB: TIME 2211.3 LOAD: AVG 0.119006 MAX 0.169378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: TIME 2211.3 LOAD: AVG 0.119006 MAX 0.169378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2211.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2211.3 PRESSURE: 797000 -218.42 17.9422 -88.7853 17.9405 152.153 -62.2879 -88.785 -62.2879 83.2786 GPRESSURE: 797000 -142.467 -28.2743 -48.0682 0.828198 176.665 -41.4742 -76.6163 -57.2036 69.6567 PRESSAVG: 797000 11.1227 -27.4701 17.3323 -27.47 16.3583 -16.0966 17.3323 -16.0966 -21.7019 GPRESSAVG: 797000 11.1203 -27.2533 16.9879 -27.6825 16.3895 -16.1985 17.3752 -16.3833 -21.4621 TIMING: 797000 CPU: 2209.58, 0.00257539/step Wall: 2209.58, 0.00257539/step, 3.00677 hours remaining, 209.675781 MB of memory in use. ENERGY: 797000 633.6263 1805.2496 1738.8882 104.9730 -212063.4976 18147.4751 0.0000 0.0000 34324.7773 -155308.5080 297.6823 -189633.2853 -155219.9403 299.5856 5.6706 34.6183 561415.5359 1.9264 2.0159 PRESSURE: 798000 -162.085 169.712 163.791 169.712 58.8059 144.571 163.791 144.57 -221.799 GPRESSURE: 798000 -141.251 91.7899 79.4734 225.141 127.091 99.1349 229.898 220.542 -202.372 PRESSAVG: 798000 -12.4352 -1.24103 9.16816 -1.24101 10.1881 -16.2211 9.16816 -16.2211 24.5541 GPRESSAVG: 798000 -12.4606 -1.21433 9.92087 -0.909267 10.4199 -16.1465 8.81788 -16.2957 24.348 TIMING: 798000 CPU: 2212.15, 0.00256181/step Wall: 2212.15, 0.00256181/step, 2.9902 hours remaining, 209.746094 MB of memory in use. ENERGY: 798000 582.9995 1757.8508 1710.5477 108.3715 -212459.2277 18089.3495 0.0000 0.0000 34382.7087 -155827.4000 298.1847 -190210.1087 -155732.2937 299.7014 -108.3594 -72.1775 560157.0143 7.4357 7.4357 PRESSURE: 799000 -40.9507 214.106 106.567 214.106 164.972 60.0743 106.568 60.0746 478.076 GPRESSURE: 799000 48.5252 217.376 145.429 240.27 138.438 -11.8068 40.2783 65.9327 514.017 PRESSAVG: 799000 12.7607 -16.678 8.58618 -16.678 4.98096 -37.282 8.5862 -37.282 -14.5023 GPRESSAVG: 799000 12.7758 -16.7171 8.4897 -16.8535 4.71801 -36.9842 8.82678 -37.1704 -14.2986 TIMING: 799000 CPU: 2214.71, 0.00256059/step Wall: 2214.71, 0.00256059/step, 2.98807 hours remaining, 209.746094 MB of memory in use. ENERGY: 799000 610.2938 1776.4103 1711.1242 90.8781 -212996.5571 18836.2211 0.0000 0.0000 34268.2247 -155703.4049 297.1918 -189971.6296 -155606.8939 298.2031 200.6990 233.6601 560827.8369 1.0798 1.0651 PRESSURE: 800000 120.155 22.3434 21.6116 22.3433 -4.02318 -119.537 21.6115 -119.536 28.6941 GPRESSURE: 800000 155.914 116.504 1.05824 -21.4813 20.0921 -144.853 15.3405 -38.0707 75.6183 PRESSAVG: 800000 44.3657 -7.31716 -2.55068 -7.31713 -50.2243 -26.175 -2.55072 -26.175 8.90975 GPRESSAVG: 800000 44.3341 -6.7076 -2.67516 -7.79453 -50.2114 -26.5739 -2.67241 -25.6154 8.89493 TIMING: 800000 CPU: 2217.29, 0.0025816/step Wall: 2217.29, 0.0025816/step, 3.01187 hours remaining, 209.746094 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: 800000 644.7776 1749.0893 1746.0167 98.5217 -212525.7731 18306.6214 0.0000 0.0000 34482.7791 -155497.9672 299.0525 -189980.7463 -155410.4126 298.7066 48.2754 83.8747 561227.7250 1.0171 1.0059 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 ============== 2221.33 LDB: ============== END OF LOAD BALANCING =============== 2221.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2221.34 LDB: ============= START OF LOAD BALANCING ============== 2221.59 LDB: Largest compute 5842 load 0.018513 is 15.6% of average load 0.118995 LDB: Average compute 0.001349 is 1.1% of average load 0.118995 LDB: TIME 2221.6 LOAD: AVG 0.118995 MAX 0.168416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.734 MB LDB: TIME 2221.6 LOAD: AVG 0.118995 MAX 0.168416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: TIME 2221.6 LOAD: AVG 0.118995 MAX 0.168416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.734 MB LDB: ============== END OF LOAD BALANCING =============== 2221.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2221.61 PRESSURE: 801000 222.963 53.9229 -48.9616 53.9238 168.108 -23.9414 -48.9615 -23.9422 216.069 GPRESSURE: 801000 223.05 52.3857 -107.352 21.432 274.291 -109.816 -73.5758 26.2391 227.447 PRESSAVG: 801000 9.42465 19.6188 7.13969 19.6188 5.40822 4.79713 7.1397 4.79714 -18.9783 GPRESSAVG: 801000 9.29759 18.8499 6.95115 19.9516 5.5999 5.08676 7.31476 4.55512 -18.9742 TIMING: 801000 CPU: 2219.89, 0.00260352/step Wall: 2219.89, 0.00260352/step, 3.03672 hours remaining, 206.570312 MB of memory in use. ENERGY: 801000 583.0623 1743.6709 1731.8541 97.0457 -213053.7108 18660.1414 0.0000 0.0000 34523.8246 -155714.1118 299.4085 -190237.9365 -155622.0452 298.7817 202.3800 241.5960 561210.5495 -1.3818 -1.3589 PRESSURE: 802000 38.7002 -137.189 49.6027 -137.189 -115.837 -117.698 49.6032 -117.696 78.1065 GPRESSURE: 802000 45.9916 -149.852 -12.3008 -122.782 -44.5781 -167.953 71.1112 -26.4405 101.817 PRESSAVG: 802000 -15.1478 -7.10721 -20.8824 -7.1072 -10.9448 8.68433 -20.8824 8.68437 17.1889 GPRESSAVG: 802000 -14.9857 -6.72766 -21.2502 -7.25923 -11.2219 8.57508 -20.5373 9.05141 17.2823 TIMING: 802000 CPU: 2222.45, 0.00256235/step Wall: 2222.45, 0.00256235/step, 2.98798 hours remaining, 206.570312 MB of memory in use. ENERGY: 802000 570.5162 1785.3330 1743.1768 99.2745 -212527.6757 18188.9677 0.0000 0.0000 34447.6903 -155692.7170 298.7482 -190140.4074 -155603.6600 298.6415 0.3234 34.4103 561683.5993 -2.9679 -2.9751 PRESSURE: 803000 -325.239 -109.084 74.9433 -109.085 -212.33 38.3546 74.9421 38.3538 -61.656 GPRESSURE: 803000 -294.248 -131.464 126.177 -60.3189 -139.487 -0.152563 105.397 82.1338 -48.1764 PRESSAVG: 803000 1.27205 -64.6403 41.1921 -64.6403 -25.7821 -20.1335 41.1921 -20.1335 31.3281 GPRESSAVG: 803000 1.15452 -64.7518 41.7493 -64.4199 -25.8315 -20.4425 40.9248 -20.2382 31.3587 TIMING: 803000 CPU: 2225.03, 0.0025743/step Wall: 2225.03, 0.0025743/step, 3.00121 hours remaining, 206.570312 MB of memory in use. ENERGY: 803000 613.5265 1793.8540 1737.1015 97.9455 -212123.6348 18105.6910 0.0000 0.0000 34278.7567 -155496.7596 297.2832 -189775.5163 -155400.3793 298.6735 -199.7416 -160.6369 562617.2255 2.2727 2.2272 PRESSURE: 804000 -181.275 88.2958 -1.17687 88.2957 171.648 30.1676 -1.17666 30.1668 -246.769 GPRESSURE: 804000 -130.277 112.457 -58.684 39.5784 126.828 7.76584 68.8208 -0.78345 -160.987 PRESSAVG: 804000 -25.0526 1.82722 31.1774 1.82723 10.0836 1.00141 31.1774 1.00141 2.85943 GPRESSAVG: 804000 -25.1545 1.88001 30.9123 1.5642 10.1476 1.54418 31.2394 0.854786 2.73653 TIMING: 804000 CPU: 2227.6, 0.00257081/step Wall: 2227.6, 0.00257081/step, 2.99642 hours remaining, 206.570312 MB of memory in use. ENERGY: 804000 596.7318 1705.0548 1741.0365 105.1485 -211946.3002 17929.5282 0.0000 0.0000 34526.7126 -155342.0878 299.4336 -189868.8003 -155247.6524 299.0648 -85.4654 -54.8118 560231.1687 -4.0365 -4.0901 LDB: ============= START OF LOAD BALANCING ============== 2231.63 LDB: ============== END OF LOAD BALANCING =============== 2231.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2231.63 LDB: ============= START OF LOAD BALANCING ============== 2231.89 LDB: Largest compute 5842 load 0.018697 is 15.7% of average load 0.118966 LDB: Average compute 0.001355 is 1.1% of average load 0.118966 LDB: TIME 2231.89 LOAD: AVG 0.118966 MAX 0.165183 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.832 MB LDB: TIME 2231.89 LOAD: AVG 0.118966 MAX 0.165183 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: TIME 2231.89 LOAD: AVG 0.118966 MAX 0.165183 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2231.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2231.9 PRESSURE: 805000 179.189 93.7634 -81.1515 93.763 -286.19 -73.8331 -81.1521 -73.8337 -76.8986 GPRESSURE: 805000 184.891 84.275 -33.4304 95.0543 -255.624 -86.8285 -174.037 -73.4745 -7.54107 PRESSAVG: 805000 -18.0441 33.1919 -2.62965 33.1919 13.6264 9.34708 -2.62964 9.34713 -9.76618 GPRESSAVG: 805000 -18.0403 33.5708 -2.25257 32.9291 13.3126 9.65503 -2.94874 9.63715 -9.61321 TIMING: 805000 CPU: 2230.19, 0.00259216/step Wall: 2230.19, 0.00259216/step, 3.02058 hours remaining, 206.976562 MB of memory in use. ENERGY: 805000 622.9385 1751.7648 1721.4951 97.8105 -212349.7568 18202.4248 0.0000 0.0000 34380.5299 -155572.7932 298.1658 -189953.3231 -155474.7174 299.2324 -61.2998 -26.0911 561945.4320 -4.7280 -4.7803 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 -139.999 59.1946 -32.5331 59.1948 99.722 118.58 -32.5338 118.58 -145.713 GPRESSURE: 806000 -102.932 72.0014 -59.3624 69.024 124.192 113.748 77.9632 77.7584 -101.512 PRESSAVG: 806000 -3.62585 12.6265 15.4451 12.6265 7.38985 -16.9725 15.4451 -16.9725 29.9765 GPRESSAVG: 806000 -3.52581 12.1704 15.3093 12.5749 7.70716 -17.0508 15.7413 -17.5403 29.5391 TIMING: 806000 CPU: 2257.15, 0.026957/step Wall: 2257.15, 0.026957/step, 31.4049 hours remaining, 207.304688 MB of memory in use. ENERGY: 806000 613.2649 1800.8999 1737.4196 96.3152 -212367.7691 18239.6093 0.0000 0.0000 34423.5638 -155456.6965 298.5390 -189880.2604 -155354.7826 299.0262 -61.9967 -26.7509 562307.1626 11.2468 11.2401 PRESSURE: 807000 11.2161 122.809 38.0264 122.81 237.581 19.7775 38.0271 19.7774 29.9717 GPRESSURE: 807000 42.0912 85.9957 29.7304 152.845 215.485 -20.3479 52.2791 88.4468 113.443 PRESSAVG: 807000 18.6376 -9.03962 13.6704 -9.0396 -2.16401 13.1968 13.6704 13.1967 -2.60403 GPRESSAVG: 807000 18.812 -9.01898 13.5873 -9.32258 -2.14945 13.0945 13.7838 13.2657 -2.3028 TIMING: 807000 CPU: 2259.72, 0.00257536/step Wall: 2259.72, 0.00257536/step, 2.99958 hours remaining, 207.304688 MB of memory in use. ENERGY: 807000 612.1697 1798.6429 1743.4593 113.6854 -212729.2882 18495.1876 0.0000 0.0000 34699.8252 -155266.3181 300.9349 -189966.1433 -155170.1669 299.9689 92.9229 123.6731 559949.1608 4.6232 4.7866 PRESSURE: 808000 -207.405 -55.8538 -120.158 -55.8537 -218.643 12.3909 -120.159 12.3928 -46.0173 GPRESSURE: 808000 -190.384 0.228003 -85.876 -41.9871 -190.707 39.5752 -122.87 -9.951 13.1831 PRESSAVG: 808000 -0.838004 13.6616 0.392302 13.6616 1.07272 21.6562 0.392288 21.6563 -0.590658 GPRESSAVG: 808000 -0.936542 13.4317 0.594806 14.0636 1.24636 22.2548 0.175654 21.6298 -0.645476 TIMING: 808000 CPU: 2262.29, 0.00256452/step Wall: 2262.29, 0.00256452/step, 2.98625 hours remaining, 207.304688 MB of memory in use. ENERGY: 808000 612.1473 1802.9459 1737.0731 112.7412 -212441.2524 18183.8061 0.0000 0.0000 34745.8615 -155246.6773 301.3341 -189992.5388 -155151.4059 299.6637 -157.3552 -122.6361 561938.9559 -0.1186 -0.1119 LDB: ============= START OF LOAD BALANCING ============== 2266.32 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2266.32 LDB: =============== DONE WITH MIGRATION ================ 2266.32 LDB: ============= START OF LOAD BALANCING ============== 2266.57 LDB: Largest compute 5842 load 0.018324 is 15.4% of average load 0.118995 LDB: Average compute 0.001346 is 1.1% of average load 0.118995 LDB: TIME 2266.58 LOAD: AVG 0.118995 MAX 0.166478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.746 MB LDB: TIME 2266.58 LOAD: AVG 0.118995 MAX 0.166478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: TIME 2266.58 LOAD: AVG 0.118995 MAX 0.166478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.816 MB LDB: ============== END OF LOAD BALANCING =============== 2266.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2266.58 PRESSURE: 809000 -129.814 20.9723 28.3429 20.9727 -155.35 14.0183 28.3418 14.0187 2.86338 GPRESSURE: 809000 -81.7857 15.5828 12.9206 -15.5795 -149.013 27.9314 10.6675 -11.9263 32.6084 PRESSAVG: 809000 29.9541 9.72576 -31.9119 9.72573 -16.8834 -9.65726 -31.9119 -9.65726 -1.84952 GPRESSAVG: 809000 29.9497 9.47895 -32.4331 9.92545 -17.0829 -9.86401 -31.8559 -9.79391 -1.54431 TIMING: 809000 CPU: 2264.87, 0.00258584/step Wall: 2264.87, 0.00258584/step, 3.01035 hours remaining, 210.382812 MB of memory in use. ENERGY: 809000 600.3664 1770.6068 1745.4336 110.7662 -212227.5112 18185.6249 0.0000 0.0000 34475.9760 -155338.7373 298.9935 -189814.7133 -155244.1807 299.9277 -94.1002 -66.0636 563083.4878 3.7404 3.7742 PRESSURE: 810000 139.981 101.334 -144.228 101.334 -261.342 -304.278 -144.227 -304.277 -105.601 GPRESSURE: 810000 202.975 68.5858 -55.9187 95.6502 -223.745 -281.963 -136.211 -332.331 -97.3887 PRESSAVG: 810000 -14.804 24.0192 -22.3112 24.0192 2.83287 5.21075 -22.3112 5.21078 7.2735 GPRESSAVG: 810000 -14.8868 24.5004 -21.7386 23.8586 3.07667 4.83566 -22.3297 5.5343 7.41199 TIMING: 810000 CPU: 2267.45, 0.0025777/step Wall: 2267.45, 0.0025777/step, 3.00016 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: 810000 590.7731 1833.1403 1713.0590 103.7659 -212693.2582 18309.4802 0.0000 0.0000 34512.6132 -155630.4265 299.3113 -190143.0397 -155537.7184 298.3280 -75.6542 -39.3864 560926.0347 -1.5659 -1.4660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 810000 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: 811000 -206.133 169.136 53.2548 169.137 -403.96 102.516 53.2555 102.516 -188.175 GPRESSURE: 811000 -225.27 196.596 72.5906 212.741 -374.483 59.8609 2.67443 87.372 -102.546 PRESSAVG: 811000 -5.84502 3.34931 25.6981 3.34935 -24.8542 1.38655 25.6981 1.38653 23.4297 GPRESSAVG: 811000 -6.02612 3.20328 25.9807 3.16018 -24.9243 1.47269 25.4449 1.44766 23.6051 TIMING: 811000 CPU: 2270.2, 0.0027459/step Wall: 2270.2, 0.0027459/step, 3.19516 hours remaining, 210.382812 MB of memory in use. ENERGY: 811000 631.3709 1830.8082 1739.0319 105.0244 -211832.1891 17871.0537 0.0000 0.0000 34528.5647 -155126.3353 299.4496 -189654.9000 -155028.5255 298.8623 -266.0895 -234.1000 561418.7469 -2.4232 -2.4484 PRESSURE: 812000 163.92 51.8521 -79.0936 51.8522 30.1012 -94.0679 -79.0931 -94.0688 -18.4894 GPRESSURE: 812000 149.206 46.7423 -68.7605 3.1125 103.955 -29.7878 -98.5955 -94.9399 17.8309 PRESSAVG: 812000 -6.64467 -10.7195 -34.8394 -10.7195 -11.9777 -1.10953 -34.8393 -1.1095 29.77 GPRESSAVG: 812000 -6.63386 -10.7206 -34.9452 -10.664 -12.0284 -1.44091 -34.9186 -1.06913 29.8008 TIMING: 812000 CPU: 2272.76, 0.00256751/step Wall: 2272.76, 0.00256751/step, 2.98687 hours remaining, 210.382812 MB of memory in use. ENERGY: 812000 593.5025 1810.1214 1735.7099 109.7258 -212315.5126 18259.1814 0.0000 0.0000 34509.1918 -155298.0798 299.2816 -189807.2716 -155201.4036 299.3229 58.5106 90.3307 562272.6151 3.7159 3.7128 LDB: ============= START OF LOAD BALANCING ============== 2276.79 LDB: ============== END OF LOAD BALANCING =============== 2276.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2276.8 LDB: ============= START OF LOAD BALANCING ============== 2277.06 LDB: Largest compute 5842 load 0.018513 is 15.6% of average load 0.118964 LDB: Average compute 0.001340 is 1.1% of average load 0.118964 LDB: TIME 2277.06 LOAD: AVG 0.118964 MAX 0.171783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.387 MB LDB: TIME 2277.06 LOAD: AVG 0.118964 MAX 0.171783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.406 MB LDB: TIME 2277.06 LOAD: AVG 0.118964 MAX 0.171783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.406 MB LDB: ============== END OF LOAD BALANCING =============== 2277.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2277.07 PRESSURE: 813000 38.0933 -164.048 72.6219 -164.048 -80.7242 15.2701 72.6206 15.271 -146.741 GPRESSURE: 813000 82.8775 -147.847 117.027 -245.71 -75.7607 36.9642 53.4073 28.005 -90.6437 PRESSAVG: 813000 -1.63442 -2.48059 30.6979 -2.4806 -6.91487 13.4496 30.6979 13.4496 4.84175 GPRESSAVG: 813000 -1.30326 -2.31403 30.7005 -2.5159 -7.1182 13.5876 30.645 13.2996 4.53589 TIMING: 813000 CPU: 2275.35, 0.0025875/step Wall: 2275.35, 0.0025875/step, 3.0094 hours remaining, 209.421875 MB of memory in use. ENERGY: 813000 607.5031 1737.3341 1714.8742 94.2173 -212414.7067 18316.3908 0.0000 0.0000 34208.4791 -155735.9082 296.6737 -189944.3873 -155647.6447 298.7224 -63.1240 -27.8423 563625.7438 -1.2358 -1.2952 PRESSURE: 814000 21.8438 -41.2642 -168.224 -41.2641 -167.231 -107.877 -168.225 -107.877 74.9539 GPRESSURE: 814000 103.697 -82.5183 -128.192 22.8351 -144.627 28.2614 -193.908 -188.518 69.7934 PRESSAVG: 814000 -3.7996 -10.8208 15.6987 -10.8208 6.98158 -2.48364 15.6988 -2.48361 6.70028 GPRESSAVG: 814000 -4.03132 -10.7825 15.8142 -10.7789 7.35208 -2.2669 15.8481 -2.60601 6.84779 TIMING: 814000 CPU: 2277.92, 0.00256961/step Wall: 2277.92, 0.00256961/step, 2.98788 hours remaining, 209.566406 MB of memory in use. ENERGY: 814000 599.4535 1736.4116 1751.5710 109.6411 -212659.2925 18296.7878 0.0000 0.0000 34334.6486 -155830.7788 297.7679 -190165.4275 -155735.0765 298.4781 -23.4777 9.6210 560503.1901 3.2941 3.3895 PRESSURE: 815000 -189.271 -130.145 7.46833 -130.145 -118.212 -59.3561 7.4679 -59.3557 -53.4955 GPRESSURE: 815000 -199.402 -164.056 -36.8222 -124.738 -39.2794 57.4175 87.8973 -95.1338 -18.3089 PRESSAVG: 815000 19.2587 -0.571663 -0.38755 -0.57167 13.2434 -2.3211 -0.38756 -2.32105 -21.3 GPRESSAVG: 815000 19.4065 -0.673628 -0.579857 -0.320419 13.0687 -2.79403 -0.319176 -2.33657 -21.1829 TIMING: 815000 CPU: 2280.5, 0.00257986/step Wall: 2280.5, 0.00257986/step, 2.99909 hours remaining, 209.566406 MB of memory in use. ENERGY: 815000 598.2814 1803.2926 1729.5792 118.6271 -212224.6558 17896.4788 0.0000 0.0000 34167.2515 -155911.1451 296.3161 -190078.3966 -155812.8800 297.8290 -120.3262 -85.6635 561261.2808 3.7340 3.7641 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 -26.7323 -206.949 -47.359 -206.948 91.2762 -18.126 -47.3588 -18.1267 -230.522 GPRESSURE: 816000 -36.9447 -293.28 -15.3061 -118.036 144.856 41.606 -47.6732 -19.1492 -166.384 PRESSAVG: 816000 -11.5508 -19.6668 -2.81713 -19.6668 33.6879 -12.9372 -2.81715 -12.9372 -2.96462 GPRESSAVG: 816000 -11.3176 -19.9704 -3.08004 -20.0549 33.65 -12.9093 -3.25463 -12.6905 -3.13954 TIMING: 816000 CPU: 2283.11, 0.00260477/step Wall: 2283.11, 0.00260477/step, 3.02732 hours remaining, 209.566406 MB of memory in use. ENERGY: 816000 635.9031 1742.7049 1773.1746 103.5777 -212336.3717 18173.2491 0.0000 0.0000 34518.2964 -155389.4660 299.3606 -189907.7624 -155296.1466 298.4547 -55.3258 -19.4909 560433.2299 6.3908 6.3976 LDB: ============= START OF LOAD BALANCING ============== 2287.13 LDB: ============== END OF LOAD BALANCING =============== 2287.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2287.13 LDB: ============= START OF LOAD BALANCING ============== 2287.39 LDB: Largest compute 5842 load 0.019765 is 16.6% of average load 0.118985 LDB: Average compute 0.001345 is 1.1% of average load 0.118985 LDB: TIME 2287.39 LOAD: AVG 0.118985 MAX 0.167511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.789 MB LDB: TIME 2287.39 LOAD: AVG 0.118985 MAX 0.167511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: TIME 2287.39 LOAD: AVG 0.118985 MAX 0.167511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.789 MB LDB: ============== END OF LOAD BALANCING =============== 2287.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2287.4 PRESSURE: 817000 -134.536 -56.5308 136.484 -56.5319 -233.307 19.5825 136.484 19.5827 59.9672 GPRESSURE: 817000 -89.578 -97.0731 106.263 32.5988 -205.659 7.69357 159.519 7.02754 77.0238 PRESSAVG: 817000 -16.2637 -25.9937 7.95257 -25.9938 -8.87382 8.26357 7.95261 8.26361 30.0167 GPRESSAVG: 817000 -16.2575 -25.5513 8.33204 -25.5223 -8.84208 8.50907 8.1207 7.69929 30.0986 TIMING: 817000 CPU: 2285.68, 0.00257271/step Wall: 2285.68, 0.00257271/step, 2.98935 hours remaining, 208.023438 MB of memory in use. ENERGY: 817000 614.0121 1819.4354 1736.6254 100.3497 -212244.5000 18195.2479 0.0000 0.0000 34305.6647 -155473.1647 297.5165 -189778.8294 -155377.2789 298.7387 -102.6252 -72.7378 561258.5815 1.6264 1.6663 PRESSURE: 818000 98.3349 -124.249 -16.6741 -124.248 -18.4336 76.1175 -16.6742 76.1194 -55.7926 GPRESSURE: 818000 184.106 -71.3009 -32.3842 -120.091 -18.0068 89.896 -2.75915 113.182 -45.7033 PRESSAVG: 818000 -3.54697 -3.81302 -3.66874 -3.81302 2.54698 -4.14719 -3.66874 -4.14721 11.9147 GPRESSAVG: 818000 -3.76515 -3.60849 -3.89322 -4.35458 2.60717 -4.34829 -3.38394 -3.63105 12.0105 TIMING: 818000 CPU: 2288.24, 0.00256135/step Wall: 2288.24, 0.00256135/step, 2.97543 hours remaining, 208.023438 MB of memory in use. ENERGY: 818000 592.2012 1800.6875 1750.0138 114.1675 -212677.8278 18366.2373 0.0000 0.0000 34563.2166 -155491.3040 299.7501 -190054.5205 -155393.9660 299.0365 8.0362 40.1320 562079.9677 3.6382 3.6175 PRESSURE: 819000 73.4329 -134.287 -52.9263 -134.286 192.564 45.1391 -52.9263 45.1413 272.171 GPRESSURE: 819000 120.605 -147.528 -10.3161 -160.461 185.932 38.1123 -84.1687 58.7325 337.601 PRESSAVG: 819000 14.5532 -18.4096 -1.02847 -18.4097 -35.0654 0.0820015 -1.0285 0.08203 12.8142 GPRESSAVG: 819000 14.5659 -18.6641 -0.72799 -18.271 -34.9715 0.32769 -1.1997 -0.496933 12.6888 TIMING: 819000 CPU: 2290.8, 0.00256383/step Wall: 2290.8, 0.00256383/step, 2.9776 hours remaining, 208.023438 MB of memory in use. ENERGY: 819000 572.6179 1851.9990 1725.0887 106.8588 -212392.5327 18409.9697 0.0000 0.0000 34583.4933 -155142.5054 299.9260 -189725.9987 -155053.2459 298.8036 179.3893 214.7128 559239.6274 -2.5660 -2.5723 PRESSURE: 820000 -150.778 34.0334 1.80414 34.0335 245.811 -32.234 1.80417 -32.2342 35.5445 GPRESSURE: 820000 -114.656 -26.7908 0.686868 46.6701 276.845 6.20831 -35.7149 -90.6937 53.6349 PRESSAVG: 820000 21.0549 26.7416 3.23923 26.7416 26.3145 27.2488 3.23923 27.2488 -38.6741 GPRESSAVG: 820000 21.3818 26.4355 3.63967 27.0714 25.811 26.8931 3.05302 27.9948 -38.1168 TIMING: 820000 CPU: 2293.38, 0.00257478/step Wall: 2293.38, 0.00257478/step, 2.98961 hours remaining, 208.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 820000 606.2011 1771.4461 1738.3730 104.4437 -212351.9495 18288.7744 0.0000 0.0000 34625.8686 -155216.8426 300.2935 -189842.7112 -155118.5506 300.1354 43.5257 71.9411 562116.6564 2.8985 3.0253 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 ============== 2297.86 LDB: ============== END OF LOAD BALANCING =============== 2297.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2297.86 LDB: ============= START OF LOAD BALANCING ============== 2298.12 LDB: Largest compute 5842 load 0.019229 is 16.2% of average load 0.118934 LDB: Average compute 0.001345 is 1.1% of average load 0.118934 LDB: TIME 2298.12 LOAD: AVG 0.118934 MAX 0.169431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.922 MB LDB: TIME 2298.12 LOAD: AVG 0.118934 MAX 0.169431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.125 MB LDB: TIME 2298.12 LOAD: AVG 0.118934 MAX 0.169431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2298.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2298.13 PRESSURE: 821000 49.8603 15.9175 112.196 15.9187 -161.715 38.7712 112.197 38.7712 132.389 GPRESSURE: 821000 83.1552 54.1727 78.6024 -154.029 -92.4525 92.5511 164.585 43.4097 123.303 PRESSAVG: 821000 23.9149 -9.40257 3.47481 -9.40256 41.8671 10.0086 3.47482 10.0085 -34.7706 GPRESSAVG: 821000 23.8595 -8.94536 3.03321 -9.68783 42.0024 9.98482 3.60732 9.76232 -35.0869 TIMING: 821000 CPU: 2296.41, 0.00303054/step Wall: 2296.41, 0.00303054/step, 3.51796 hours remaining, 208.078125 MB of memory in use. ENERGY: 821000 610.2716 1795.5360 1726.9960 101.6939 -212445.2470 18294.5622 0.0000 0.0000 34932.3849 -154983.8023 302.9518 -189916.1873 -154892.0388 299.6938 6.8447 38.0018 562447.7609 10.3371 10.2583 PRESSURE: 822000 156.557 4.05958 -34.0637 4.05905 -40.717 -52.678 -34.0634 -52.6778 90.5257 GPRESSURE: 822000 229.361 33.7364 11.9008 1.17393 -69.0801 2.66173 -27.635 -76.5495 131.658 PRESSAVG: 822000 41.4163 -3.23465 -19.0461 -3.2347 -24.4838 -1.21649 -19.0461 -1.21651 -12.8172 GPRESSAVG: 822000 41.3082 -3.46119 -18.9075 -2.66703 -24.5523 -1.17259 -19.2689 -1.44588 -12.5657 TIMING: 822000 CPU: 2298.98, 0.00256843/step Wall: 2298.98, 0.00256843/step, 2.98081 hours remaining, 208.281250 MB of memory in use. ENERGY: 822000 632.6442 1842.5302 1706.5737 107.3787 -212716.9652 18437.8049 0.0000 0.0000 34771.8927 -155218.1408 301.5599 -189990.0335 -155124.1546 300.2164 68.7886 97.3130 561305.1001 1.3718 1.3967 PRESSURE: 823000 -141.519 118.189 -54.9825 118.19 -141.779 -129.109 -54.9809 -129.108 -254.704 GPRESSURE: 823000 -76.2693 116.868 -82.5947 99.0582 -155.651 -144.349 -22.5685 -144.712 -195.814 PRESSAVG: 823000 34.0922 -39.5129 17.9793 -39.5129 -23.6368 -25.7687 17.9793 -25.7687 -2.22037 GPRESSAVG: 823000 34.1517 -39.3582 17.9258 -39.9168 -23.632 -25.8756 18.3545 -25.0936 -2.30027 TIMING: 823000 CPU: 2301.55, 0.00257287/step Wall: 2301.55, 0.00257287/step, 2.98525 hours remaining, 208.281250 MB of memory in use. ENERGY: 823000 605.3102 1818.2806 1722.5869 100.7595 -212078.4391 18096.8475 0.0000 0.0000 34582.4890 -155152.1653 299.9173 -189734.6543 -155055.9405 300.0666 -179.3340 -142.5781 561864.3953 2.7450 2.7398 PRESSURE: 824000 72.1856 162.385 23.8011 162.385 -37.0313 46.0722 23.8008 46.0728 0.977943 GPRESSURE: 824000 47.9147 113.72 25.4619 75.1462 31.6695 60.7065 60.1282 74.2163 52.939 PRESSAVG: 824000 20.9895 -1.84209 -0.949006 -1.8421 -19.4068 -14.9541 -0.948992 -14.9541 -17.3645 GPRESSAVG: 824000 21.0741 -2.18313 -0.578146 -2.06656 -19.4058 -14.9344 -1.657 -15.4299 -17.4938 TIMING: 824000 CPU: 2304.12, 0.00256661/step Wall: 2304.12, 0.00256661/step, 2.97727 hours remaining, 208.281250 MB of memory in use. ENERGY: 824000 580.2284 1819.3503 1722.3743 95.6057 -212094.2440 18144.6065 0.0000 0.0000 34616.1031 -155115.9757 300.2088 -189732.0787 -155022.4751 299.8129 12.0441 44.1744 560430.2554 -5.2606 -5.2752 LDB: ============= START OF LOAD BALANCING ============== 2308.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2308.15 LDB: =============== DONE WITH MIGRATION ================ 2308.15 LDB: ============= START OF LOAD BALANCING ============== 2308.41 LDB: Largest compute 5842 load 0.019020 is 16.0% of average load 0.119020 LDB: Average compute 0.001349 is 1.1% of average load 0.119020 LDB: TIME 2308.42 LOAD: AVG 0.11902 MAX 0.165361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.117 MB LDB: TIME 2308.42 LOAD: AVG 0.11902 MAX 0.165361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.117 MB LDB: TIME 2308.42 LOAD: AVG 0.11902 MAX 0.165361 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.117 MB LDB: ============== END OF LOAD BALANCING =============== 2308.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2308.42 PRESSURE: 825000 -306.991 16.175 85.8764 16.1746 -325.055 180.83 85.8787 180.829 -237.949 GPRESSURE: 825000 -322.758 -42.0761 -39.8566 63.5335 -253.9 133.372 139.96 196.065 -200.521 PRESSAVG: 825000 4.1243 13.0043 -5.70537 13.0043 -15.7696 38.7591 -5.7054 38.7591 27.949 GPRESSAVG: 825000 4.12676 13.2095 -5.68179 12.7248 -15.9933 38.6074 -5.11483 38.2809 28.1057 TIMING: 825000 CPU: 2306.72, 0.00259983/step Wall: 2306.72, 0.00259983/step, 3.01509 hours remaining, 207.828125 MB of memory in use. ENERGY: 825000 606.5319 1787.8555 1724.4995 108.0985 -211861.3084 17847.5042 0.0000 0.0000 34533.6427 -155253.1761 299.4937 -189786.8189 -155157.1525 299.3640 -289.9985 -259.0598 563701.6153 5.4346 5.4130 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 -105.06 -106.702 93.1312 -106.701 3.60601 120.071 93.1297 120.07 -285.761 GPRESSURE: 826000 -67.2284 -101.108 108.363 -108.74 -0.256852 8.7209 25.6377 61.0502 -218.119 PRESSAVG: 826000 -4.23727 -17.2256 -20.508 -17.2256 -8.32648 5.02373 -20.5079 5.02377 -17.0452 GPRESSAVG: 826000 -4.15462 -16.8714 -20.6002 -17.288 -8.13036 5.138 -21.1763 5.00067 -17.0161 TIMING: 826000 CPU: 2309.54, 0.00281893/step Wall: 2309.54, 0.00281893/step, 3.2684 hours remaining, 208.031250 MB of memory in use. ENERGY: 826000 632.5350 1825.4477 1703.2417 104.6442 -211796.1866 18120.1952 0.0000 0.0000 34603.1957 -154806.9271 300.0969 -189410.1229 -154709.3243 300.0180 -129.0714 -95.2013 563969.7466 -9.8696 -9.7670 PRESSURE: 827000 -306.177 193.797 -27.6421 193.797 -55.1762 -41.342 -27.6413 -41.3413 -156.962 GPRESSURE: 827000 -225.279 139.498 -15.596 161.211 -78.6456 -59.57 -8.01324 21.463 -110.735 PRESSAVG: 827000 0.390431 -18.0807 -9.69647 -18.0807 2.8318 -3.70419 -9.6965 -3.70415 -15.5266 GPRESSAVG: 827000 0.242648 -18.6067 -9.95964 -17.6604 2.80824 -3.82578 -9.42969 -3.35797 -15.5766 TIMING: 827000 CPU: 2312.1, 0.00256227/step Wall: 2312.1, 0.00256227/step, 2.9701 hours remaining, 208.031250 MB of memory in use. ENERGY: 827000 611.7678 1743.4430 1765.4132 97.4665 -212189.4396 18229.5884 0.0000 0.0000 34539.6983 -155202.0624 299.5462 -189741.7607 -155106.6428 300.2055 -172.7718 -138.2201 562762.1133 -4.1015 -4.1752 PRESSURE: 828000 26.4547 -55.8441 -24.8501 -55.8432 -245.881 -44.4671 -24.8499 -44.4664 204.503 GPRESSURE: 828000 94.8107 -51.0499 -53.7022 -42.0817 -282.404 -14.3771 -62.4988 -146.858 267.213 PRESSAVG: 828000 12.1792 -50.9678 -6.43828 -50.9678 -20.2635 -3.08595 -6.43829 -3.08591 14.1118 GPRESSAVG: 828000 12.1866 -50.7512 -6.54055 -51.2355 -20.2179 -2.93009 -6.45691 -3.43444 14.3873 TIMING: 828000 CPU: 2314.67, 0.0025724/step Wall: 2314.67, 0.0025724/step, 2.98112 hours remaining, 208.031250 MB of memory in use. ENERGY: 828000 590.4705 1769.2843 1740.9798 96.4012 -212596.1445 18295.1493 0.0000 0.0000 34665.2325 -155438.6268 300.6349 -190103.8593 -155341.5792 299.6258 -4.9742 26.5398 561584.7260 2.0091 2.1186 LDB: ============= START OF LOAD BALANCING ============== 2318.7 LDB: ============== END OF LOAD BALANCING =============== 2318.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2318.7 LDB: ============= START OF LOAD BALANCING ============== 2318.95 LDB: Largest compute 5842 load 0.018602 is 15.6% of average load 0.119026 LDB: Average compute 0.001345 is 1.1% of average load 0.119026 LDB: TIME 2318.96 LOAD: AVG 0.119026 MAX 0.164938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.055 MB LDB: TIME 2318.96 LOAD: AVG 0.119026 MAX 0.164938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: TIME 2318.96 LOAD: AVG 0.119026 MAX 0.164938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2318.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2318.96 PRESSURE: 829000 -155.616 101.842 -36.6613 101.84 -270.485 94.385 -36.6622 94.3843 -41.1309 GPRESSURE: 829000 -117.728 69.1378 -31.8678 55.8535 -243.18 90.2665 -55.032 65.843 7.46413 PRESSAVG: 829000 0.135982 3.83976 -24.2017 3.83976 -16.6559 -2.9727 -24.2017 -2.97261 16.2288 GPRESSAVG: 829000 0.203665 3.67242 -23.8623 3.88467 -16.7909 -2.9581 -24.5244 -2.8395 16.2681 TIMING: 829000 CPU: 2317.24, 0.00257192/step Wall: 2317.24, 0.00257192/step, 2.97985 hours remaining, 207.253906 MB of memory in use. ENERGY: 829000 585.9754 1733.8504 1735.2763 99.1326 -212075.3333 17890.8409 0.0000 0.0000 34587.7774 -155442.4804 299.9631 -190030.2577 -155350.1344 298.8832 -155.7437 -117.8145 561951.9205 -0.0971 -0.1064 PRESSURE: 830000 123.752 20.355 170.225 20.355 -258.828 23.905 170.225 23.9058 -143.058 GPRESSURE: 830000 156.531 43.534 152.021 68.045 -200.594 83.8504 127.326 42.5286 -145.316 PRESSAVG: 830000 -19.6742 29.8897 4.11154 29.8897 -4.86422 -23.367 4.11152 -23.367 20.5164 GPRESSAVG: 830000 -19.5633 29.4955 3.46607 30.0174 -4.82435 -23.5956 4.55775 -23.3876 20.7465 TIMING: 830000 CPU: 2319.81, 0.00256771/step Wall: 2319.81, 0.00256771/step, 2.97426 hours remaining, 207.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 830000 628.1618 1797.6771 1746.4081 110.3231 -212103.9265 18132.9734 0.0000 0.0000 34379.1487 -155309.2344 298.1538 -189688.3830 -155217.4555 298.7698 -92.7109 -63.1262 561297.4542 -1.3407 -1.2137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 830000 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: 831000 -330.925 -49.0577 -37.1522 -49.0571 -129.688 153.287 -37.1524 153.287 -225.391 GPRESSURE: 831000 -257.761 -5.44424 7.4567 -78.4958 -94.1368 195.097 -81.3227 102.421 -243.373 PRESSAVG: 831000 15.3812 -5.26365 2.68458 -5.26369 -5.83192 -4.99546 2.6846 -4.99546 -22.8383 GPRESSAVG: 831000 15.2132 -4.94895 2.84775 -5.40477 -5.51162 -4.85035 2.46186 -4.80449 -23.0835 TIMING: 831000 CPU: 2322.69, 0.00288361/step Wall: 2322.69, 0.00288361/step, 3.33937 hours remaining, 207.378906 MB of memory in use. ENERGY: 831000 605.9899 1825.0533 1744.3710 98.6766 -211922.6925 17873.6558 0.0000 0.0000 34446.1125 -155328.8334 298.7346 -189774.9459 -155234.2730 299.4546 -228.6681 -198.4234 561774.5604 -4.4297 -4.4606 PRESSURE: 832000 -28.5296 23.2062 151.686 23.2058 -3.51283 109.436 151.687 109.438 27.4589 GPRESSURE: 832000 3.93123 111.693 92.5897 -89.6914 2.47143 72.5527 155.942 200.224 86.1227 PRESSAVG: 832000 -16.6085 -5.55483 3.23624 -5.55483 12.9707 22.4702 3.23621 22.4702 16.8213 GPRESSAVG: 832000 -16.569 -5.27548 3.42486 -5.60135 13.0649 22.423 2.97431 22.4223 16.6815 TIMING: 832000 CPU: 2325.26, 0.00256091/step Wall: 2325.26, 0.00256091/step, 2.96497 hours remaining, 207.378906 MB of memory in use. ENERGY: 832000 645.1906 1798.8049 1722.4612 111.1027 -212206.3932 18161.6851 0.0000 0.0000 34685.1944 -155081.9543 300.8080 -189767.1487 -154990.9542 299.8743 -1.5278 30.8418 560848.7462 4.3945 4.3925 LDB: ============= START OF LOAD BALANCING ============== 2329.28 LDB: ============== END OF LOAD BALANCING =============== 2329.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2329.28 LDB: ============= START OF LOAD BALANCING ============== 2329.54 LDB: Largest compute 5842 load 0.019181 is 16.1% of average load 0.118981 LDB: Average compute 0.001345 is 1.1% of average load 0.118981 LDB: TIME 2329.55 LOAD: AVG 0.118981 MAX 0.165781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.23 MB LDB: TIME 2329.55 LOAD: AVG 0.118981 MAX 0.165781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.434 MB LDB: TIME 2329.55 LOAD: AVG 0.118981 MAX 0.165781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.434 MB LDB: ============== END OF LOAD BALANCING =============== 2329.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2329.55 PRESSURE: 833000 77.3924 149.419 -80.6799 149.418 -18.1621 20.9138 -80.6792 20.9142 -189.854 GPRESSURE: 833000 87.3547 28.0541 -105.705 139.132 16.9562 -12.8409 33.3227 103.745 -138.873 PRESSAVG: 833000 31.5209 34.2661 28.3374 34.266 -18.0333 9.59757 28.3374 9.59758 -15.0661 GPRESSAVG: 833000 31.4122 33.8908 28.3286 34.3668 -18.0813 9.57175 28.1635 10.0263 -15.1747 TIMING: 833000 CPU: 2327.85, 0.00259343/step Wall: 2327.85, 0.00259343/step, 3.00189 hours remaining, 206.976562 MB of memory in use. ENERGY: 833000 645.8767 1731.1492 1752.6584 103.6160 -212066.7710 18090.5611 0.0000 0.0000 34554.4780 -155188.4316 299.6744 -189742.9096 -155085.2697 300.2618 -43.5412 -11.5208 559840.1812 -0.5262 -0.6146 PRESSURE: 834000 -246.571 -84.1727 -7.92295 -84.1728 -195.351 -51.5468 -7.92251 -51.5459 -65.427 GPRESSURE: 834000 -161.213 -66.6926 -37.8491 0.670753 -201.524 -141.665 100.227 10.2835 -42.3102 PRESSAVG: 834000 1.30616 -36.9882 -5.95347 -36.9882 -14.8281 -6.4115 -5.95352 -6.41152 20.4166 GPRESSAVG: 834000 1.34509 -37.1272 -6.31706 -36.4986 -14.9118 -6.79455 -5.78938 -6.66638 20.411 TIMING: 834000 CPU: 2330.42, 0.002576/step Wall: 2330.42, 0.002576/step, 2.98101 hours remaining, 207.179688 MB of memory in use. ENERGY: 834000 597.6922 1765.3099 1737.4833 99.0517 -212050.4039 17957.2037 0.0000 0.0000 34657.0204 -155236.6426 300.5637 -189893.6630 -155144.0178 298.9753 -169.1165 -135.0158 562837.8752 2.2982 2.2815 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 835000 WRITING COORDINATES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 835000 -129.433 14.6406 -50.9572 14.64 35.6111 79.9431 -50.9573 79.9425 -180.431 GPRESSURE: 835000 -68.4212 68.5028 -32.1812 21.2398 45.898 -25.4549 -34.4827 194.803 -151.826 PRESSAVG: 835000 -18.521 -10.6203 5.61152 -10.6203 19.0489 10.7514 5.61154 10.7514 -22.7111 GPRESSAVG: 835000 -18.4493 -10.7151 5.45174 -11.0197 19.0649 11.3673 6.01741 10.0788 -22.6411 TIMING: 835000 CPU: 2333.02, 0.00259328/step Wall: 2333.02, 0.00259328/step, 3.00028 hours remaining, 207.179688 MB of memory in use. ENERGY: 835000 602.0032 1784.5115 1727.2592 109.0391 -212059.6078 18062.7061 0.0000 0.0000 34727.3973 -155046.6915 301.1740 -189774.0887 -154951.9076 299.9536 -91.4176 -58.1163 561370.2176 -7.3944 -7.3418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 835000 WRITING VELOCITIES TO RESTART FILE AT STEP 835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 836000 -32.9222 257.164 111.262 257.164 41.3208 106.486 111.262 106.487 -245.069 GPRESSURE: 836000 -73.4107 284.953 38.682 185.494 117.504 32.3771 183.508 42.4994 -182.088 PRESSAVG: 836000 -30.2 -1.85533 1.98456 -1.85536 19.9316 -0.456448 1.98452 -0.456368 18.4771 GPRESSAVG: 836000 -30.277 -1.56536 2.48274 -2.18769 20.0633 -0.805392 1.31808 0.224056 18.4864 TIMING: 836000 CPU: 2335.61, 0.00259095/step Wall: 2335.61, 0.00259095/step, 2.99687 hours remaining, 207.468750 MB of memory in use. ENERGY: 836000 598.4257 1776.2146 1748.4410 100.9353 -211921.4717 18102.3809 0.0000 0.0000 34492.9611 -155102.1131 299.1408 -189595.0742 -155012.4366 299.7860 -78.8902 -45.9982 563328.0478 2.7362 2.7576 LDB: ============= START OF LOAD BALANCING ============== 2339.64 LDB: ============== END OF LOAD BALANCING =============== 2339.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2339.64 LDB: ============= START OF LOAD BALANCING ============== 2339.9 LDB: Largest compute 5842 load 0.020145 is 16.9% of average load 0.119057 LDB: Average compute 0.001347 is 1.1% of average load 0.119057 LDB: TIME 2339.9 LOAD: AVG 0.119057 MAX 0.1679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.512 MB LDB: TIME 2339.9 LOAD: AVG 0.119057 MAX 0.1679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: TIME 2339.9 LOAD: AVG 0.119057 MAX 0.1679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2339.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2339.91 PRESSURE: 837000 18.9558 -132.753 62.7477 -132.752 -24.9975 -10.4279 62.748 -10.4282 -72.0832 GPRESSURE: 837000 40.2199 -64.4339 53.9154 -71.5139 53.4539 -0.666087 18.918 -22.7383 -58.6841 PRESSAVG: 837000 51.1771 7.96639 30.9412 7.96641 -42.8536 18.345 30.9412 18.345 -15.3039 GPRESSAVG: 837000 51.5341 8.27541 30.4112 7.83266 -42.9057 18.148 31.1422 17.8542 -15.508 TIMING: 837000 CPU: 2338.2, 0.00258889/step Wall: 2338.2, 0.00258889/step, 2.99377 hours remaining, 208.832031 MB of memory in use. ENERGY: 837000 609.2396 1743.9885 1747.2585 99.2857 -212051.2143 18262.1140 0.0000 0.0000 34407.0363 -155182.2917 298.3957 -189589.3280 -155092.4265 299.2109 -26.0416 11.6633 563460.7700 -2.3268 -2.2932 PRESSURE: 838000 -60.1656 -31.6526 7.85736 -31.6525 -24.8297 92.8564 7.85701 92.856 -178.575 GPRESSURE: 838000 -8.48973 -21.9458 -47.4243 -1.32839 -19.8296 127.51 45.8128 47.354 -141.071 PRESSAVG: 838000 -19.8775 17.6081 21.2066 17.6081 20.0016 -20.6336 21.2067 -20.6336 3.99826 GPRESSAVG: 838000 -20.0689 17.2813 21.6685 17.6487 19.849 -20.1497 21.6592 -20.5114 4.27023 TIMING: 838000 CPU: 2340.77, 0.00257128/step Wall: 2340.77, 0.00257128/step, 2.97268 hours remaining, 209.164062 MB of memory in use. ENERGY: 838000 590.8815 1788.0506 1750.8904 96.9690 -211983.2034 17916.2679 0.0000 0.0000 34430.0907 -155410.0534 298.5956 -189840.1440 -155321.1826 299.7032 -87.8569 -56.4636 560595.3752 1.3741 1.3501 PRESSURE: 839000 -31.2417 4.72048 105.202 4.71928 -77.6953 125.166 105.203 125.166 -174.859 GPRESSURE: 839000 -4.14836 -18.0177 119.08 11.4755 -16.2791 104.798 60.2783 120.832 -156.751 PRESSAVG: 839000 -16.03 33.3849 -10.4957 33.3848 -1.66593 -11.6094 -10.4957 -11.6094 21.4567 GPRESSAVG: 839000 -15.9856 33.519 -10.024 33.5659 -1.7379 -11.6062 -11.2433 -11.4545 21.1158 TIMING: 839000 CPU: 2343.35, 0.00257609/step Wall: 2343.35, 0.00257609/step, 2.97753 hours remaining, 209.164062 MB of memory in use. ENERGY: 839000 590.1735 1786.0471 1747.7929 96.5559 -212009.4914 18172.4991 0.0000 0.0000 34585.2422 -155031.1808 299.9412 -189616.4230 -154930.6761 300.2008 -94.5987 -59.0596 563610.0069 1.2536 1.1308 PRESSURE: 840000 -129.004 70.272 62.2279 70.2721 -60.1041 76.9494 62.2279 76.9481 124.123 GPRESSURE: 840000 -81.2517 120.268 39.7981 53.923 -21.1504 2.99058 64.0074 66.1844 121.333 PRESSAVG: 840000 26.8134 6.79528 -15.5214 6.79529 -13.0916 18.9119 -15.5214 18.9119 -17.7143 GPRESSAVG: 840000 26.9181 6.71045 -16.039 6.84058 -13.1176 18.7607 -15.0979 18.7733 -17.6909 TIMING: 840000 CPU: 2345.91, 0.00256836/step Wall: 2345.91, 0.00256836/step, 2.96789 hours remaining, 209.164062 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: 840000 598.1236 1812.4799 1723.1666 90.2964 -212030.7517 18276.1918 0.0000 0.0000 34399.5547 -155130.9387 298.3308 -189530.4934 -155033.7445 299.6233 -21.6616 6.3104 562746.8883 -1.3308 -1.2968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 840000 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 LDB: ============= START OF LOAD BALANCING ============== 2350.07 LDB: ============== END OF LOAD BALANCING =============== 2350.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2350.07 LDB: ============= START OF LOAD BALANCING ============== 2350.33 LDB: Largest compute 5842 load 0.018673 is 15.7% of average load 0.118903 LDB: Average compute 0.001345 is 1.1% of average load 0.118903 LDB: TIME 2350.33 LOAD: AVG 0.118903 MAX 0.16633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.586 MB LDB: TIME 2350.33 LOAD: AVG 0.118903 MAX 0.16633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: TIME 2350.33 LOAD: AVG 0.118903 MAX 0.16633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: ============== END OF LOAD BALANCING =============== 2350.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2350.34 PRESSURE: 841000 -163.272 39.1897 76.2447 39.1894 -175.757 -36.4777 76.244 -36.4781 -366.381 GPRESSURE: 841000 -157.305 24.2857 38.4054 9.40477 -143.701 -61.4079 123.998 44.8351 -295.164 PRESSAVG: 841000 -28.7288 4.64139 -9.71706 4.64137 8.34773 -44.3916 -9.71702 -44.3916 17.5709 GPRESSAVG: 841000 -28.7994 4.72218 -9.20865 4.41996 8.34311 -44.4282 -10.0049 -44.4626 17.7331 TIMING: 841000 CPU: 2348.62, 0.00270266/step Wall: 2348.62, 0.00270266/step, 3.12232 hours remaining, 208.910156 MB of memory in use. ENERGY: 841000 604.4973 1792.7007 1731.0146 96.2504 -211812.6434 18001.9299 0.0000 0.0000 34510.9974 -155075.2532 299.2973 -189586.2506 -154982.7832 299.9711 -235.1366 -198.7234 563306.0720 -0.9367 -0.9077 PRESSURE: 842000 101.337 -90.4187 -62.3562 -90.4206 102.691 -180.208 -62.3564 -180.208 4.11191 GPRESSURE: 842000 155.416 -110.135 17.1669 -114.177 87.9614 -155.441 -87.6358 -172.198 69.6957 PRESSAVG: 842000 5.10224 -21.5874 43.2664 -21.5874 -1.86955 1.10732 43.2664 1.10735 1.82925 GPRESSAVG: 842000 5.51713 -21.5536 43.0273 -21.5907 -2.1321 1.0943 43.7224 1.4934 1.80643 TIMING: 842000 CPU: 2351.19, 0.00257016/step Wall: 2351.19, 0.00257016/step, 2.96853 hours remaining, 208.910156 MB of memory in use. ENERGY: 842000 571.4426 1746.2991 1735.9819 106.2311 -212185.3930 18235.4769 0.0000 0.0000 34501.6746 -155288.2868 299.2164 -189789.9614 -155187.5399 299.9623 69.3801 104.3578 561205.2227 1.6873 1.7305 PRESSURE: 843000 -9.9083 -71.3329 -45.3201 -71.3321 87.1469 117.069 -45.3216 117.072 139.887 GPRESSURE: 843000 60.5534 -122.143 -84.3225 -90.0721 103.215 -36.0297 -79.8781 157.654 152.871 PRESSAVG: 843000 -11.5767 -23.9918 0.609609 -23.9918 30.5834 8.22739 0.60963 8.22743 -23.972 GPRESSAVG: 843000 -11.4299 -23.9792 0.59827 -24.0438 30.7353 8.13221 0.156782 8.05751 -23.9765 TIMING: 843000 CPU: 2353.76, 0.00256863/step Wall: 2353.76, 0.00256863/step, 2.96605 hours remaining, 208.910156 MB of memory in use. ENERGY: 843000 584.5641 1752.1411 1715.2439 94.6521 -212759.2485 18483.8917 0.0000 0.0000 34477.5207 -155651.2349 299.0069 -190128.7556 -155552.7933 299.0182 72.3753 105.5463 563552.8379 -1.6551 -1.5570 PRESSURE: 844000 110.79 44.1853 -38.9535 44.1848 -163.192 -46.263 -38.9533 -46.2639 -313.85 GPRESSURE: 844000 116.475 30.0547 -37.3471 15.9064 -133.78 -64.0393 -58.8596 -27.3988 -244.602 PRESSAVG: 844000 -0.78922 10.7332 -14.4162 10.7332 18.9102 13.5004 -14.4162 13.5004 -10.1535 GPRESSAVG: 844000 -1.31273 10.3031 -14.5975 11.0433 19.0196 13.5336 -14.4234 13.6055 -10.1684 TIMING: 844000 CPU: 2356.33, 0.00257955/step Wall: 2356.33, 0.00257955/step, 2.97795 hours remaining, 208.910156 MB of memory in use. ENERGY: 844000 651.3197 1763.9109 1753.6052 104.3616 -212516.4428 18114.6232 0.0000 0.0000 34419.1176 -155709.5045 298.5004 -190128.6220 -155610.4819 298.3213 -122.0839 -87.3022 560452.6915 2.6558 2.5128 LDB: ============= START OF LOAD BALANCING ============== 2360.37 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2360.37 LDB: =============== DONE WITH MIGRATION ================ 2360.37 LDB: ============= START OF LOAD BALANCING ============== 2360.63 LDB: Largest compute 5842 load 0.022173 is 18.6% of average load 0.119019 LDB: Average compute 0.001349 is 1.1% of average load 0.119019 LDB: TIME 2360.63 LOAD: AVG 0.119019 MAX 0.170646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.742 MB LDB: TIME 2360.63 LOAD: AVG 0.119019 MAX 0.170646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: TIME 2360.63 LOAD: AVG 0.119019 MAX 0.170646 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2360.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2360.64 WRITING VELOCITIES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 845000 WRITING COORDINATES TO RESTART FILE AT STEP 845000 FINISHED WRITING RESTART COORDINATES PRESSURE: 845000 -200.147 -49.8087 13.9469 -49.8076 -94.6155 -89.3173 13.9478 -89.3169 -204.105 GPRESSURE: 845000 -117.146 49.7753 36.8083 -71.772 -87.3586 68.1038 -26.7413 -73.6211 -207.623 PRESSAVG: 845000 1.82 -0.464021 -5.29908 -0.464019 5.25451 -7.72058 -5.29905 -7.72063 -17.3148 GPRESSAVG: 845000 1.83714 -0.0350815 -5.43282 -0.855653 5.23912 -7.66765 -5.45459 -7.75741 -17.5698 TIMING: 845000 CPU: 2359.42, 0.00308663/step Wall: 2359.42, 0.00308663/step, 3.56248 hours remaining, 209.191406 MB of memory in use. ENERGY: 845000 567.1731 1813.9207 1735.7647 111.2896 -211857.3746 17791.0262 0.0000 0.0000 34590.3327 -155247.8675 299.9853 -189838.2002 -155159.2526 298.6058 -166.2893 -137.3756 560808.6975 -3.4134 -3.4978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 845000 PRESSURE: 846000 -36.1677 101.622 -147.532 101.622 98.0689 -49.8644 -147.532 -49.8641 13.7826 GPRESSURE: 846000 7.95434 88.8462 -203.665 88.7006 127.577 -79.4024 -44.809 31.1581 36.6058 PRESSAVG: 846000 28.3481 -0.0219748 39.1093 -0.0220034 5.77094 -10.6981 39.1093 -10.6981 -33.7028 GPRESSAVG: 846000 28.4176 -0.319873 38.9927 0.469979 5.46951 -10.8519 39.4143 -10.5471 -33.5604 TIMING: 846000 CPU: 2362.18, 0.00275826/step Wall: 2362.18, 0.00275826/step, 3.18272 hours remaining, 209.191406 MB of memory in use. ENERGY: 846000 597.9894 1775.8370 1729.3107 116.0722 -212093.9299 18104.6652 0.0000 0.0000 34561.7352 -155208.3204 299.7373 -189770.0555 -155114.8344 299.5331 25.2279 57.3789 562209.4373 0.1388 0.1089 PRESSURE: 847000 236.558 -53.2986 30.1775 -53.3006 -60.4605 -62.1503 30.1782 -62.1497 12.658 GPRESSURE: 847000 251.128 -7.65866 122.501 -56.8548 -15.6477 -113.632 -87.2748 0.417196 58.1432 PRESSAVG: 847000 31.2697 -5.65739 11.2504 -5.65743 15.5679 -17.4724 11.2504 -17.4723 -51.4092 GPRESSAVG: 847000 30.9527 -5.90149 11.5175 -5.79516 15.6087 -17.2256 11.0011 -17.6984 -51.3806 TIMING: 847000 CPU: 2364.76, 0.0025795/step Wall: 2364.76, 0.0025795/step, 2.97574 hours remaining, 209.191406 MB of memory in use. ENERGY: 847000 587.6675 1852.4462 1736.0572 100.7560 -212260.9148 18244.3416 0.0000 0.0000 34737.3305 -155002.3157 301.2601 -189739.6463 -154913.6916 299.7591 62.9184 97.8744 560322.8835 -1.5239 -1.6064 PRESSURE: 848000 -4.8532 -42.3739 -81.9405 -42.3755 73.9619 55.1362 -81.9409 55.136 -109.302 GPRESSURE: 848000 29.851 -39.7329 2.37669 34.7928 61.586 50.5572 -142.5 90.9267 -43.2247 PRESSAVG: 848000 2.59888 -12.8947 9.64194 -12.8947 -6.57236 3.1318 9.64195 3.1318 14.5955 GPRESSAVG: 848000 2.45823 -12.609 9.83299 -12.9115 -6.57241 3.20372 9.68841 2.72176 14.8272 TIMING: 848000 CPU: 2367.34, 0.00257996/step Wall: 2367.34, 0.00257996/step, 2.97556 hours remaining, 209.191406 MB of memory in use. ENERGY: 848000 614.5318 1792.8550 1740.4953 99.5082 -212128.2725 18231.9632 0.0000 0.0000 34691.2187 -154957.7003 300.8602 -189648.9190 -154863.2281 300.7776 -13.3979 16.0708 560874.3991 3.5407 3.5710 LDB: ============= START OF LOAD BALANCING ============== 2371.37 LDB: ============== END OF LOAD BALANCING =============== 2371.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2371.37 LDB: ============= START OF LOAD BALANCING ============== 2371.63 LDB: Largest compute 5842 load 0.021506 is 18.1% of average load 0.118919 LDB: Average compute 0.001346 is 1.1% of average load 0.118919 LDB: TIME 2371.63 LOAD: AVG 0.118919 MAX 0.165893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.48 MB LDB: TIME 2371.63 LOAD: AVG 0.118919 MAX 0.165893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: TIME 2371.63 LOAD: AVG 0.118919 MAX 0.165893 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.551 MB LDB: ============== END OF LOAD BALANCING =============== 2371.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2371.64 PRESSURE: 849000 -175.491 -79.331 117.09 -79.3315 62.1446 -85.4171 117.091 -85.4185 103.756 GPRESSURE: 849000 -221.305 -12.5545 160.596 -87.6396 74.5529 -95.8962 89.5742 18.8807 230.769 PRESSAVG: 849000 -17.505 7.59949 -12.7271 7.59948 -16.5823 -7.79551 -12.7271 -7.79554 18.3727 GPRESSAVG: 849000 -17.4716 7.26438 -12.9815 7.60358 -16.466 -7.87058 -12.6421 -7.54649 18.4808 TIMING: 849000 CPU: 2369.93, 0.00258663/step Wall: 2369.93, 0.00258663/step, 2.98252 hours remaining, 207.656250 MB of memory in use. ENERGY: 849000 635.5038 1735.3422 1734.9244 102.7765 -212439.2538 18197.4548 0.0000 0.0000 34770.0973 -155263.1549 301.5443 -190033.2522 -155178.5069 299.7449 -3.1969 28.0058 560598.2074 -5.2382 -5.1523 PRESSURE: 850000 -34.6815 -131.564 8.84958 -131.563 -45.5447 85.5841 8.84811 85.5858 -105.262 GPRESSURE: 850000 -0.623255 -125.088 -21.4501 -106.276 -12.3593 -46.3067 -5.01562 167.13 -70.1277 PRESSAVG: 850000 -17.6893 1.65285 -2.81489 1.65285 8.52533 -0.241698 -2.81489 -0.241726 0.452938 GPRESSAVG: 850000 -17.298 1.33368 -2.81485 1.91669 8.26863 -0.517081 -2.86874 0.0887374 0.250777 TIMING: 850000 CPU: 2372.5, 0.00257832/step Wall: 2372.5, 0.00257832/step, 2.97223 hours remaining, 207.656250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 850000 607.1333 1807.8937 1745.0867 98.3561 -212053.3865 18189.4656 0.0000 0.0000 34582.2398 -155023.2112 299.9151 -189605.4510 -154924.1594 300.1207 -61.8295 -27.7034 562425.0141 -2.9037 -2.9262 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 WRITING VELOCITIES TO RESTART FILE AT STEP 850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 851000 -141.67 106.776 4.08311 106.776 -62.3265 -2.59786 4.08354 -2.59865 -113.54 GPRESSURE: 851000 -86.5711 108.836 28.65 179.648 -70.9168 40.0754 23.708 11.0805 -55.4115 PRESSAVG: 851000 1.70634 8.03807 2.83679 8.03807 6.18643 6.70407 2.8368 6.70408 -14.4231 GPRESSAVG: 851000 1.6644 8.61019 3.19784 8.18832 6.32443 6.84687 2.7578 6.4066 -14.4911 TIMING: 851000 CPU: 2375.12, 0.00261716/step Wall: 2375.12, 0.00261716/step, 3.01627 hours remaining, 207.656250 MB of memory in use. ENERGY: 851000 619.6172 1826.8055 1702.1094 92.9662 -212379.0743 18301.5459 0.0000 0.0000 34626.2301 -155209.8000 300.2966 -189836.0301 -155116.5084 299.7889 -105.8455 -70.9665 562469.1056 -2.1768 -2.1674 PRESSURE: 852000 -67.1826 9.37222 3.13943 9.37334 146.391 71.3638 3.13868 71.3647 184.331 GPRESSURE: 852000 -27.0411 58.0413 -12.4406 65.8655 177.305 35.0412 9.26155 124.128 215.046 PRESSAVG: 852000 8.07259 7.92477 13.561 7.92475 -20.5028 4.33666 13.561 4.33671 2.59598 GPRESSAVG: 852000 8.06062 7.96552 13.3467 7.56745 -20.6242 4.38768 13.7041 4.31181 2.7049 TIMING: 852000 CPU: 2377.7, 0.00258038/step Wall: 2377.7, 0.00258038/step, 2.97317 hours remaining, 207.656250 MB of memory in use. ENERGY: 852000 601.2000 1820.5983 1753.3673 101.7867 -212564.6360 18498.6257 0.0000 0.0000 34680.2794 -155108.7786 300.7654 -189789.0580 -155015.6348 299.7683 87.8463 121.7701 563092.6528 -3.2781 -3.2862 LDB: ============= START OF LOAD BALANCING ============== 2381.73 LDB: ============== END OF LOAD BALANCING =============== 2381.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2381.73 LDB: ============= START OF LOAD BALANCING ============== 2381.99 LDB: Largest compute 5842 load 0.021423 is 18.0% of average load 0.118960 LDB: Average compute 0.001348 is 1.1% of average load 0.118960 LDB: TIME 2381.99 LOAD: AVG 0.11896 MAX 0.166023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.68 MB LDB: TIME 2381.99 LOAD: AVG 0.11896 MAX 0.166023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: TIME 2381.99 LOAD: AVG 0.11896 MAX 0.166023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: ============== END OF LOAD BALANCING =============== 2381.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2382 PRESSURE: 853000 355.093 -24.0213 -81.9977 -24.0209 -0.271267 57.197 -81.9973 57.1974 59.3994 GPRESSURE: 853000 395.188 -28.2357 13.7106 -50.838 2.14833 116.724 -133.799 50.921 113.708 PRESSAVG: 853000 0.821511 -6.04758 11.7641 -6.0476 8.91837 22.7003 11.7641 22.7003 -8.23411 GPRESSAVG: 853000 0.723805 -6.24859 12.2835 -5.88176 9.14244 22.3377 11.6313 22.8492 -8.54925 TIMING: 853000 CPU: 2380.28, 0.00258298/step Wall: 2380.28, 0.00258298/step, 2.97545 hours remaining, 207.453125 MB of memory in use. ENERGY: 853000 605.9776 1800.4999 1734.1429 93.3888 -213147.7013 18661.4484 0.0000 0.0000 34695.0704 -155557.1732 300.8936 -190252.2436 -155471.9263 299.2336 138.0735 170.3478 560255.0866 0.5019 0.4390 PRESSURE: 854000 -159.393 46.5597 77.5624 46.5599 -195.31 93.5752 77.5623 93.5728 -22.307 GPRESSURE: 854000 -148.11 52.4412 114.287 59.7833 -141.304 74.8466 66.1345 114.885 8.56417 PRESSAVG: 854000 23.5895 -12.9739 0.799423 -12.9739 -21.7213 6.43756 0.799431 6.4376 6.42533 GPRESSAVG: 854000 23.6689 -12.6625 0.855921 -13.0958 -21.7258 6.54666 0.575712 6.76085 6.52461 TIMING: 854000 CPU: 2382.85, 0.00256654/step Wall: 2382.85, 0.00256654/step, 2.9558 hours remaining, 207.453125 MB of memory in use. ENERGY: 854000 559.2182 1747.9494 1761.7866 102.6717 -211704.7346 17868.6316 0.0000 0.0000 34455.3944 -155209.0826 298.8150 -189664.4771 -155113.6596 299.2669 -125.6702 -93.6164 562684.0815 2.7645 2.8226 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: 855000 -136.189 7.41234 83.8565 7.41249 -213.994 29.8758 83.8556 29.8756 105.708 GPRESSURE: 855000 -119.836 46.4352 28.2349 34.4813 -157.815 -72.06 116.497 50.7795 140.7 PRESSAVG: 855000 12.4959 11.4226 20.7689 11.4226 11.7899 3.46906 20.769 3.46904 -7.50287 GPRESSAVG: 855000 12.2133 11.2046 21.0402 11.615 11.8256 3.80937 20.9423 3.28446 -7.3679 TIMING: 855000 CPU: 2386.09, 0.00324246/step Wall: 2386.09, 0.00324246/step, 3.73333 hours remaining, 207.453125 MB of memory in use. ENERGY: 855000 607.3824 1778.0064 1724.0421 110.3554 -212030.6052 17915.8665 0.0000 0.0000 34631.0364 -155263.9159 300.3383 -189894.9524 -155161.7117 299.8248 -81.4915 -45.6505 562169.6714 5.5943 5.5570 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 855000 PRESSURE: 856000 116.192 -6.21351 -156.096 -6.21487 108.532 68.4037 -156.096 68.4054 -67.0989 GPRESSURE: 856000 213.753 20.2531 -117.239 -16.7703 113.789 125.405 -205.618 46.6749 -57.196 PRESSAVG: 856000 39.4183 17.9173 4.66051 17.9173 -22.6944 -17.4851 4.66053 -17.4851 -32.4585 GPRESSAVG: 856000 39.807 17.8392 4.62004 17.5299 -22.81 -17.1531 4.20691 -17.4818 -32.6133 TIMING: 856000 CPU: 2388.7, 0.00260902/step Wall: 2388.7, 0.00260902/step, 3.00327 hours remaining, 207.453125 MB of memory in use. ENERGY: 856000 603.7861 1783.8349 1726.4497 104.0739 -212193.0896 18354.3953 0.0000 0.0000 34543.1420 -155077.4078 299.5760 -189620.5497 -154982.3710 299.0772 52.5416 90.1155 562808.5341 -5.2449 -5.2054 LDB: ============= START OF LOAD BALANCING ============== 2392.73 LDB: ============== END OF LOAD BALANCING =============== 2392.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2392.74 LDB: ============= START OF LOAD BALANCING ============== 2393 LDB: Largest compute 5842 load 0.023404 is 19.7% of average load 0.118895 LDB: Average compute 0.001350 is 1.1% of average load 0.118895 LDB: TIME 2393 LOAD: AVG 0.118895 MAX 0.171549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.016 MB LDB: TIME 2393 LOAD: AVG 0.118895 MAX 0.171549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.219 MB LDB: TIME 2393 LOAD: AVG 0.118895 MAX 0.171549 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2393 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2393.01 PRESSURE: 857000 287.556 -8.17211 90.9112 -8.17216 365.872 -115.414 90.9115 -115.414 526.187 GPRESSURE: 857000 335.204 80.7477 142.969 -30.0595 404.204 -120.861 48.4993 -126.269 550.465 PRESSAVG: 857000 -41.9346 7.8069 17.0229 7.80687 6.22429 12.2469 17.0229 12.2469 24.4745 GPRESSAVG: 857000 -42.3198 7.85699 16.9231 7.7872 6.178 12.1073 17.1003 12.1824 24.8176 TIMING: 857000 CPU: 2391.3, 0.00260226/step Wall: 2391.3, 0.00260226/step, 2.99477 hours remaining, 209.164062 MB of memory in use. ENERGY: 857000 576.5146 1808.3172 1717.2317 101.2260 -212941.6714 18877.6978 0.0000 0.0000 34749.2071 -155111.4770 301.3631 -189860.6841 -155019.9411 300.1002 393.2048 429.9580 559256.7803 -3.7452 -3.7748 PRESSURE: 858000 96.9813 32.829 -15.8779 32.8288 137.306 -25.8594 -15.8783 -25.8591 27.5146 GPRESSURE: 858000 110.66 82.0712 -54.9117 -41.0774 169.872 -102.171 -4.77922 -69.4951 76.5298 PRESSAVG: 858000 -18.294 -19.3898 7.44057 -19.3898 -10.5534 0.69187 7.44058 0.691878 18.3089 GPRESSAVG: 858000 -18.2715 -19.2143 6.82238 -19.3338 -10.48 0.680018 8.25124 0.963904 18.0267 TIMING: 858000 CPU: 2393.89, 0.00258169/step Wall: 2393.89, 0.00258169/step, 2.97038 hours remaining, 209.367188 MB of memory in use. ENERGY: 858000 562.6522 1786.5115 1747.3962 85.9596 -212448.6779 18264.0087 0.0000 0.0000 34596.3518 -155405.7979 300.0375 -190002.1498 -155312.1589 299.4385 87.2672 119.0208 561550.5589 -3.5128 -3.5750 PRESSURE: 859000 45.9492 -124.605 68.7595 -124.605 241.111 -162.382 68.7584 -162.383 135.562 GPRESSURE: 859000 86.0733 -133.487 124.289 -57.4802 235.305 -192.939 52.3338 -234.572 195.022 PRESSAVG: 859000 5.34383 22.3864 23.7351 22.3864 3.36005 -10.7383 23.7351 -10.7383 12.8746 GPRESSAVG: 859000 4.95357 22.3943 24.1691 22.6191 3.50211 -10.8661 23.2529 -10.8056 13.1042 TIMING: 859000 CPU: 2396.47, 0.00258608/step Wall: 2396.47, 0.00258608/step, 2.97471 hours remaining, 209.367188 MB of memory in use. ENERGY: 859000 612.2742 1851.5458 1727.0273 91.9393 -212504.8932 18362.3950 0.0000 0.0000 34814.4310 -155045.2806 301.9288 -189859.7116 -154958.6484 299.4632 140.8740 172.1333 561376.1191 7.1928 7.1866 PRESSURE: 860000 -47.2373 -0.758358 15.552 -0.758034 -261.122 -20.8391 15.5525 -20.8378 -248.784 GPRESSURE: 860000 23.3791 -63.2038 4.38576 -0.163704 -207.431 -11.0529 -22.3046 5.99662 -279.91 PRESSAVG: 860000 2.21569 21.3648 4.71814 21.3649 0.732061 -18.8155 4.71815 -18.8155 -14.4746 GPRESSAVG: 860000 2.42178 21.1773 4.75943 21.0749 0.342295 -18.5187 4.93129 -18.6598 -14.5098 TIMING: 860000 CPU: 2399.06, 0.00258808/step Wall: 2399.06, 0.00258808/step, 2.97629 hours remaining, 209.367188 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: 860000 614.5153 1846.0960 1745.3229 106.8637 -211894.0802 17859.7585 0.0000 0.0000 34630.1291 -155091.3947 300.3304 -189721.5238 -154994.9799 299.8669 -185.7145 -154.6539 562887.7999 -3.8423 -3.9153 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 ============== 2403.63 LDB: ============== END OF LOAD BALANCING =============== 2403.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2403.63 LDB: ============= START OF LOAD BALANCING ============== 2403.89 LDB: Largest compute 5842 load 0.022678 is 19.1% of average load 0.118963 LDB: Average compute 0.001350 is 1.1% of average load 0.118963 LDB: TIME 2403.9 LOAD: AVG 0.118963 MAX 0.168972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.211 MB LDB: TIME 2403.9 LOAD: AVG 0.118963 MAX 0.168972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: TIME 2403.9 LOAD: AVG 0.118963 MAX 0.168972 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.211 MB LDB: ============== END OF LOAD BALANCING =============== 2403.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2403.9 PRESSURE: 861000 149.055 8.30383 -138.286 8.30287 280.384 88.8802 -138.286 88.8795 151.204 GPRESSURE: 861000 162.49 -144.947 -90.5227 133.612 300.719 -15.182 -36.7104 64.9552 212.182 PRESSAVG: 861000 -2.97105 2.76228 11.2979 2.76229 -4.6407 -4.63325 11.2979 -4.63329 -7.69279 GPRESSAVG: 861000 -3.04094 2.74898 10.9565 3.0211 -4.56583 -4.89938 11.2357 -4.43021 -7.90078 TIMING: 861000 CPU: 2402.19, 0.00313039/step Wall: 2402.19, 0.00313039/step, 3.59908 hours remaining, 208.996094 MB of memory in use. ENERGY: 861000 574.0791 1780.6082 1760.6068 100.3388 -212808.0402 18415.8629 0.0000 0.0000 34406.8198 -155769.7246 298.3938 -190176.5444 -155680.5753 299.3192 193.5476 225.1306 559114.3885 -5.1015 -5.1692 PRESSURE: 862000 -183.147 24.8684 -34.512 24.8675 -6.87435 -46.4308 -34.5108 -46.4318 -45.2448 GPRESSURE: 862000 -172.006 120.387 -133.634 -96.671 44.1213 -79.1685 -8.64247 -70.2191 -9.95018 PRESSAVG: 862000 15.8942 -9.83195 -4.78342 -9.83194 -15.161 -35.6314 -4.78341 -35.6314 3.71255 GPRESSAVG: 862000 15.9065 -9.47814 -4.83928 -9.98052 -15.4072 -35.5598 -4.84812 -35.8274 4.10192 TIMING: 862000 CPU: 2404.76, 0.00256663/step Wall: 2404.76, 0.00256663/step, 2.95019 hours remaining, 208.996094 MB of memory in use. ENERGY: 862000 608.0570 1785.1918 1765.9970 101.2558 -212462.2912 18130.9841 0.0000 0.0000 34401.1607 -155669.6448 298.3447 -190070.8055 -155578.4294 298.7008 -78.4219 -45.9449 560107.5841 1.4819 1.5337 PRESSURE: 863000 62.7904 30.778 41.9528 30.7786 139.856 -30.5287 41.9528 -30.5286 -223.896 GPRESSURE: 863000 97.1592 88.4363 -39.2576 8.71597 178.308 -130.522 170.454 25.9056 -201.507 PRESSAVG: 863000 -5.25135 11.5341 -0.875994 11.5341 8.20133 -22.4059 -0.876039 -22.4059 -15.0462 GPRESSAVG: 863000 -5.10764 11.4085 -1.0285 11.1812 8.3524 -22.2451 -1.19971 -22.5412 -15.4561 TIMING: 863000 CPU: 2407.34, 0.00258065/step Wall: 2407.34, 0.00258065/step, 2.9656 hours remaining, 208.996094 MB of memory in use. ENERGY: 863000 649.6274 1759.0893 1728.7269 107.0862 -212558.3563 18518.5723 0.0000 0.0000 34515.3844 -155279.8698 299.3353 -189795.2542 -155192.3303 298.6491 -7.0830 24.6535 561794.3902 -4.0321 -4.0704 PRESSURE: 864000 23.6795 31.8606 -19.4011 31.8605 266.675 -61.9027 -19.4013 -61.9027 172.451 GPRESSURE: 864000 122.666 109.55 -84.9882 121.398 248.65 10.5928 -55.3153 -110.488 192.027 PRESSAVG: 864000 -11.3633 10.1503 -12.1396 10.1503 37.6815 -12.9372 -12.1396 -12.9373 -15.2094 GPRESSAVG: 864000 -11.5808 10.2409 -12.0163 10.2809 37.8021 -12.7971 -12.2204 -12.6259 -15.1764 TIMING: 864000 CPU: 2409.94, 0.00259891/step Wall: 2409.94, 0.00259891/step, 2.98586 hours remaining, 208.996094 MB of memory in use. ENERGY: 864000 604.1191 1823.5425 1724.8248 107.2819 -212094.7885 18405.1769 0.0000 0.0000 34390.1051 -155039.7381 298.2488 -189429.8432 -154948.9673 299.6006 154.2685 187.7811 561728.8560 3.7029 3.6816 LDB: ============= START OF LOAD BALANCING ============== 2413.97 LDB: ============== END OF LOAD BALANCING =============== 2413.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2413.97 LDB: ============= START OF LOAD BALANCING ============== 2414.23 LDB: Largest compute 5842 load 0.024369 is 20.5% of average load 0.118927 LDB: Average compute 0.001356 is 1.1% of average load 0.118927 LDB: TIME 2414.24 LOAD: AVG 0.118927 MAX 0.173265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.738 MB LDB: TIME 2414.24 LOAD: AVG 0.118927 MAX 0.173265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: TIME 2414.24 LOAD: AVG 0.118927 MAX 0.173265 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: ============== END OF LOAD BALANCING =============== 2414.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2414.25 PRESSURE: 865000 -237.909 -0.242037 42.5742 -0.242712 47.0513 -129.752 42.5739 -129.751 -218.361 GPRESSURE: 865000 -153.723 12.5277 28.8909 -28.6992 48.7673 -165.523 72.653 -46.7484 -204.183 PRESSAVG: 865000 -9.31188 -7.55581 15.3506 -7.55579 26.2918 -40.6551 15.3506 -40.6551 1.22914 GPRESSAVG: 865000 -9.00601 -7.76356 15.3026 -7.71055 25.9915 -40.99 15.5715 -40.6546 1.3573 TIMING: 865000 CPU: 2412.54, 0.00260528/step Wall: 2412.54, 0.00260528/step, 2.99246 hours remaining, 208.167969 MB of memory in use. ENERGY: 865000 583.1082 1745.4258 1770.2787 99.5564 -212013.7768 17956.3038 0.0000 0.0000 34560.5952 -155298.5088 299.7274 -189859.1040 -155207.4253 299.8887 -136.4063 -103.0463 562572.0605 6.0697 6.1142 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 -94.5997 -31.6893 -73.4766 -31.6897 -277.682 -212.152 -73.477 -212.152 -207.705 GPRESSURE: 866000 -128.641 -23.0089 -113.489 10.088 -202.913 -124.434 -9.56286 -205.777 -153.227 PRESSAVG: 866000 -13.6658 -35.3544 29.619 -35.3544 8.49948 5.16292 29.619 5.16292 17.12 GPRESSAVG: 866000 -13.7913 -35.4238 29.8068 -34.8286 8.67866 5.27093 29.3739 5.1083 17.0916 TIMING: 866000 CPU: 2415.79, 0.00324847/step Wall: 2415.79, 0.00324847/step, 3.73032 hours remaining, 208.371094 MB of memory in use. ENERGY: 866000 628.5804 1763.4108 1748.7703 108.4935 -212051.6997 17949.7391 0.0000 0.0000 34500.2191 -155352.4863 299.2038 -189852.7054 -155250.6768 299.1359 -193.3287 -161.5936 562960.9185 3.9845 3.9930 PRESSURE: 867000 -158.528 -73.1791 36.0297 -73.1793 88.8929 -50.4549 36.0298 -50.4553 178.459 GPRESSURE: 867000 -95.7033 -165.12 -27.9739 -75.3636 112.532 -65.9605 132.468 -100.632 191.682 PRESSAVG: 867000 -14.6219 -0.800838 -40.6745 -0.800793 2.50777 2.13013 -40.6745 2.13014 29.4317 GPRESSAVG: 867000 -14.4448 -0.847244 -40.7519 -0.954795 2.28784 2.15654 -40.3376 1.95993 29.5459 TIMING: 867000 CPU: 2418.39, 0.00260134/step Wall: 2418.39, 0.00260134/step, 2.98648 hours remaining, 208.371094 MB of memory in use. ENERGY: 867000 574.5065 1747.6269 1746.0246 109.2821 -212773.3519 18333.7036 0.0000 0.0000 34738.2533 -155523.9550 301.2681 -190262.2084 -155426.5823 298.8275 36.2748 69.5036 561033.2856 5.7725 5.7963 PRESSURE: 868000 134.309 35.3898 -79.2292 35.3901 -34.6884 -127.169 -79.2297 -127.17 115.195 GPRESSURE: 868000 130.935 46.0177 -178.105 76.0157 36.7744 -94.9672 -27.8749 -111.228 162.04 PRESSAVG: 868000 -5.80863 5.80319 -11.4644 5.80315 -8.46286 -6.63235 -11.4644 -6.63234 15.7716 GPRESSAVG: 868000 -5.77334 5.8108 -11.1023 6.05481 -8.43995 -6.18727 -11.8938 -6.82012 15.4532 TIMING: 868000 CPU: 2420.98, 0.00258332/step Wall: 2420.98, 0.00258332/step, 2.96508 hours remaining, 208.371094 MB of memory in use. ENERGY: 868000 593.1783 1793.9798 1778.7869 109.3241 -212364.5145 18314.2721 0.0000 0.0000 34583.5031 -155191.4702 299.9261 -189774.9733 -155096.5907 299.2893 71.6052 109.9164 561837.0220 0.5000 0.4133 LDB: ============= START OF LOAD BALANCING ============== 2425.01 LDB: ============== END OF LOAD BALANCING =============== 2425.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2425.01 LDB: ============= START OF LOAD BALANCING ============== 2425.27 LDB: Largest compute 5842 load 0.023344 is 19.6% of average load 0.118894 LDB: Average compute 0.001358 is 1.1% of average load 0.118894 LDB: TIME 2425.27 LOAD: AVG 0.118894 MAX 0.169879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.68 MB LDB: TIME 2425.27 LOAD: AVG 0.118894 MAX 0.169879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: TIME 2425.27 LOAD: AVG 0.118894 MAX 0.169879 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.68 MB LDB: ============== END OF LOAD BALANCING =============== 2425.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2425.28 PRESSURE: 869000 -193.551 145.891 -8.80781 145.891 -152.989 75.774 -8.80787 75.7733 -85.5856 GPRESSURE: 869000 -167.262 78.6707 35.0687 78.5994 -114.214 68.7855 -19.2762 42.1422 -39.7796 PRESSAVG: 869000 -27.2953 -17.5803 15.2617 -17.5802 22.4035 -5.33937 15.2617 -5.33941 -0.68744 GPRESSAVG: 869000 -27.2498 -17.6954 15.0108 -17.6331 22.0233 -5.52431 16.016 -5.49246 -0.451982 TIMING: 869000 CPU: 2423.58, 0.0026093/step Wall: 2423.58, 0.0026093/step, 2.99418 hours remaining, 208.937500 MB of memory in use. ENERGY: 869000 616.7038 1767.3464 1738.9665 98.8619 -212228.4999 18205.1467 0.0000 0.0000 34556.7328 -155244.7417 299.6939 -189801.4746 -155158.3315 299.4950 -144.0417 -107.0854 563758.2967 -1.8597 -1.8928 PRESSURE: 870000 -2.16542 37.9973 -103.631 37.9975 99.5864 17.0579 -103.631 17.0579 4.64809 GPRESSURE: 870000 62.0751 72.6178 -58.3997 20.2732 135.65 68.6986 -7.80951 -33.8089 1.53177 PRESSAVG: 870000 -22.3956 -0.0470225 -12.5589 -0.0470531 30.7784 -8.37414 -12.5589 -8.37416 -8.06332 GPRESSAVG: 870000 -22.3972 -0.132189 -12.8461 0.280586 30.6825 -8.48071 -12.6676 -8.2358 -7.88422 TIMING: 870000 CPU: 2426.18, 0.00259585/step Wall: 2426.18, 0.00259585/step, 2.97802 hours remaining, 208.937500 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: 870000 633.5208 1827.3391 1748.6189 100.2881 -212654.7713 18392.4524 0.0000 0.0000 34405.3799 -155547.1721 298.3813 -189952.5520 -155450.8690 299.4175 34.0230 66.4188 562417.0113 0.1065 0.1337 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 870000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 870000 WRITING COORDINATES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 871000 -167.534 108.432 -176.306 108.431 -37.0181 65.6013 -176.305 65.6017 -235.728 GPRESSURE: 871000 -111.217 141.51 -181.809 87.9984 34.2797 50.6393 -179.669 123.91 -244.485 PRESSAVG: 871000 -15.538 -16.0858 19.2064 -16.0858 40.4852 27.9111 19.2064 27.9111 -10.9414 GPRESSAVG: 871000 -15.4463 -16.0226 19.614 -16.3885 40.6439 27.8541 19.3275 27.8225 -11.3747 TIMING: 871000 CPU: 2444.69, 0.0185113/step Wall: 2444.69, 0.0185113/step, 21.2315 hours remaining, 208.937500 MB of memory in use. ENERGY: 871000 572.3431 1810.7741 1768.3195 101.9331 -212237.5929 18100.5872 0.0000 0.0000 34513.5507 -155370.0853 299.3194 -189883.6360 -155277.3199 299.5594 -146.7600 -107.1407 563032.3541 4.6686 4.6076 PRESSURE: 872000 -19.6917 49.162 -146.77 49.163 -26.0965 -33.3602 -146.77 -33.3608 -119.525 GPRESSURE: 872000 89.5067 20.0188 -132.781 90.8031 -48.4862 1.43779 -177.304 37.9135 -110.298 PRESSAVG: 872000 -15.1969 16.3564 -1.50487 16.3564 -1.56781 -7.22087 -1.50481 -7.22089 13.3184 GPRESSAVG: 872000 -15.331 16.0432 -1.4854 16.187 -1.65126 -7.40111 -1.4628 -7.23738 13.6957 TIMING: 872000 CPU: 2447.27, 0.00257698/step Wall: 2447.27, 0.00257698/step, 2.95494 hours remaining, 208.937500 MB of memory in use. ENERGY: 872000 603.0456 1762.0925 1743.7794 112.2655 -212188.9078 18087.7090 0.0000 0.0000 34461.2999 -155418.7158 298.8663 -189880.0156 -155330.1558 299.1949 -55.1043 -23.0924 560820.4841 -1.1488 -1.0955 LDB: ============= START OF LOAD BALANCING ============== 2451.3 LDB: ============== END OF LOAD BALANCING =============== 2451.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2451.3 LDB: ============= START OF LOAD BALANCING ============== 2451.56 LDB: Largest compute 5842 load 0.022142 is 18.6% of average load 0.118981 LDB: Average compute 0.001352 is 1.1% of average load 0.118981 LDB: TIME 2451.56 LOAD: AVG 0.118981 MAX 0.170464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.68 MB LDB: TIME 2451.56 LOAD: AVG 0.118981 MAX 0.170464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.684 MB LDB: TIME 2451.56 LOAD: AVG 0.118981 MAX 0.170464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.684 MB LDB: ============== END OF LOAD BALANCING =============== 2451.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2451.57 PRESSURE: 873000 2.5191 26.7395 -137.625 26.7399 -61.0353 -9.34698 -137.626 -9.34768 78.4072 GPRESSURE: 873000 37.9945 24.2013 -177.183 62.8882 -47.6979 70.8221 -49.9768 -18.6873 133.43 PRESSAVG: 873000 16.9509 51.5082 -24.1423 51.5082 27.4711 28.9776 -24.1423 28.9776 -16.1025 GPRESSAVG: 873000 17.1602 51.6323 -24.2351 51.8749 27.5325 29.6693 -24.1392 28.7797 -16.2442 TIMING: 873000 CPU: 2449.87, 0.00259905/step Wall: 2449.87, 0.00259905/step, 2.97953 hours remaining, 210.480469 MB of memory in use. ENERGY: 873000 588.5220 1791.1082 1736.5599 107.9521 -212174.4643 18209.3550 0.0000 0.0000 34651.4214 -155089.5458 300.5151 -189740.9672 -154997.7894 299.9698 6.6303 41.2424 560574.4980 9.4398 9.4828 PRESSURE: 874000 -98.4078 72.7004 14.6435 72.6987 -8.15515 -172.012 14.6439 -172.011 -143.309 GPRESSURE: 874000 -55.5249 72.5867 127.671 118.991 49.427 -168.304 18.0451 -119.623 -143.721 PRESSAVG: 874000 24.095 -9.71064 -43.459 -9.71067 18.0383 2.09816 -43.459 2.09823 -46.1207 GPRESSAVG: 874000 23.9148 -9.98514 -43.6144 -9.54059 17.9307 1.41659 -43.5208 2.61416 -46.1072 TIMING: 874000 CPU: 2452.46, 0.00259069/step Wall: 2452.46, 0.00259069/step, 2.96921 hours remaining, 210.480469 MB of memory in use. ENERGY: 874000 598.5309 1770.0999 1766.2975 99.4299 -212064.6784 18043.6225 0.0000 0.0000 34539.0925 -155247.6052 299.5409 -189786.6976 -155153.3814 299.9157 -83.2905 -49.9396 561310.0378 -1.3291 -1.4206 PRESSURE: 875000 -426.967 24.0284 -220.619 24.0276 -276.175 32.9026 -220.62 32.9033 -428.563 GPRESSURE: 875000 -417.501 61.7714 -166.592 -7.65322 -236.448 49.5383 -230.733 -47.7419 -386.992 PRESSAVG: 875000 -3.06931 -16.6399 19.7562 -16.6399 44.0283 -1.54527 19.7562 -1.54525 -33.9688 GPRESSAVG: 875000 -3.08451 -16.8206 19.9794 -16.9168 44.1225 -1.35597 19.5983 -1.91278 -33.9933 TIMING: 875000 CPU: 2455.06, 0.00260604/step Wall: 2455.06, 0.00260604/step, 2.98609 hours remaining, 210.480469 MB of memory in use. ENERGY: 875000 614.8244 1797.5776 1710.2592 92.8545 -211699.4791 17678.5318 0.0000 0.0000 34383.2089 -155422.2227 298.1890 -189805.4316 -155320.7800 298.5669 -377.2351 -346.9805 563361.7001 2.3301 2.3482 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 875000 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: 876000 -446.975 43.1751 121.584 43.1746 -83.6878 202.309 121.583 202.309 -136.035 GPRESSURE: 876000 -339.635 30.5847 108.572 109.182 -92.4662 192.953 146.388 135.071 -124.36 PRESSAVG: 876000 -28.4128 -2.26376 7.01256 -2.26377 17.5186 4.15248 7.01261 4.15248 14.6979 GPRESSAVG: 876000 -28.2686 -1.51346 6.79329 -2.54968 17.4129 4.1362 7.27669 4.21419 14.614 TIMING: 876000 CPU: 2457.68, 0.00261264/step Wall: 2457.68, 0.00261264/step, 2.99292 hours remaining, 210.480469 MB of memory in use. ENERGY: 876000 661.5530 1785.9845 1751.1544 103.8441 -212489.5933 18017.0274 0.0000 0.0000 34381.2004 -155788.8295 298.1716 -190170.0299 -155692.6005 298.5582 -222.2329 -185.4869 559610.9843 1.2679 1.2528 LDB: ============= START OF LOAD BALANCING ============== 2461.71 LDB: ============== END OF LOAD BALANCING =============== 2461.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2461.71 LDB: ============= START OF LOAD BALANCING ============== 2461.97 LDB: Largest compute 5842 load 0.022919 is 19.3% of average load 0.118909 LDB: Average compute 0.001353 is 1.1% of average load 0.118909 LDB: TIME 2461.98 LOAD: AVG 0.118909 MAX 0.166772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.449 MB LDB: TIME 2461.98 LOAD: AVG 0.118909 MAX 0.166772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.652 MB LDB: TIME 2461.98 LOAD: AVG 0.118909 MAX 0.166772 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.652 MB LDB: ============== END OF LOAD BALANCING =============== 2461.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2461.98 PRESSURE: 877000 124.724 53.1475 34.6903 53.147 -162.959 130.689 34.6898 130.69 41.5126 GPRESSURE: 877000 143.822 73.4694 -31.9674 73.4768 -142.605 169.139 36.9999 111.306 86.0087 PRESSAVG: 877000 -55.0093 2.18428 23.2961 2.18425 31.5484 16.9122 23.2961 16.9122 31.6743 GPRESSAVG: 877000 -55.2617 2.39012 23.411 2.05877 31.6934 17.2119 23.2952 17.1809 31.6691 TIMING: 877000 CPU: 2460.27, 0.00259115/step Wall: 2460.27, 0.00259115/step, 2.96758 hours remaining, 210.480469 MB of memory in use. ENERGY: 877000 586.0172 1755.9968 1776.4785 102.4540 -212692.7386 18215.6156 0.0000 0.0000 34602.4508 -155653.7257 300.0904 -190256.1765 -155560.5832 298.1562 1.0925 29.0755 560269.2452 2.7378 2.7003 PRESSURE: 878000 -128.883 -63.3392 7.67924 -63.3388 -205.095 74.8207 7.67798 74.8206 -240.63 GPRESSURE: 878000 -125.879 -45.9982 -30.3836 -10.1944 -111.879 63.7855 -37.9829 196.55 -235.775 PRESSAVG: 878000 -38.0039 -20.1459 2.44939 -20.1459 60.3528 7.366 2.44941 7.36598 -26.9051 GPRESSAVG: 878000 -37.9364 -20.8537 2.32996 -19.7753 60.3627 7.12876 2.28719 7.2731 -26.6887 TIMING: 878000 CPU: 2462.84, 0.0025748/step Wall: 2462.84, 0.0025748/step, 2.94815 hours remaining, 210.480469 MB of memory in use. ENERGY: 878000 601.6636 1706.3405 1760.5807 103.7475 -211807.1573 17757.1041 0.0000 0.0000 34438.0439 -155439.6770 298.6646 -189877.7210 -155348.0125 298.8871 -191.5361 -157.8444 561926.4534 -1.5187 -1.4208 PRESSURE: 879000 70.2669 -10.5814 -73.2758 -10.5812 -62.8542 76.56 -73.2754 76.5608 -77.0592 GPRESSURE: 879000 49.68 -7.82979 -28.9586 4.42491 -6.41431 11.0303 -22.2376 148.367 -21.973 PRESSAVG: 879000 -39.2474 5.98828 34.7 5.98827 22.4806 31.7607 34.7 31.7607 13.5875 GPRESSAVG: 879000 -39.2595 6.01 34.7139 5.99972 22.329 31.965 34.9202 31.6455 13.7432 TIMING: 879000 CPU: 2465.41, 0.00257092/step Wall: 2465.41, 0.00257092/step, 2.94299 hours remaining, 210.480469 MB of memory in use. ENERGY: 879000 646.7658 1721.4745 1744.7608 98.2895 -212047.9594 18386.8009 0.0000 0.0000 34427.0710 -155022.7969 298.5694 -189449.8678 -154923.9821 299.4770 -23.2155 7.0976 564390.9349 -1.0598 -1.0624 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 880000 WRITING COORDINATES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 880000 -55.6958 -62.9973 -51.0402 -62.9977 -29.6426 -12.313 -51.04 -12.313 -2.7216 GPRESSURE: 880000 -18.3164 -147.925 55.881 -51.4046 59.6182 -1.01358 -86.7866 -27.1545 -42.469 PRESSAVG: 880000 -13.4459 -12.6356 21.5913 -12.6356 2.07646 4.93404 21.5914 4.9341 -8.41745 GPRESSAVG: 880000 -13.4563 -12.8619 21.8759 -12.3698 2.01167 4.87826 21.4536 4.81918 -8.48355 TIMING: 880000 CPU: 2468.6, 0.00318359/step Wall: 2468.6, 0.00318359/step, 3.64345 hours remaining, 210.480469 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: 880000 589.4619 1740.8990 1731.8740 114.5050 -211862.8484 18004.3534 0.0000 0.0000 34373.9383 -155307.8167 298.1086 -189681.7550 -155218.3665 299.8523 -29.3533 -0.3891 561454.7623 -6.5956 -6.6427 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 880000 WRITING VELOCITIES TO RESTART FILE AT STEP 880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2472.71 LDB: ============== END OF LOAD BALANCING =============== 2472.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2472.71 LDB: ============= START OF LOAD BALANCING ============== 2472.97 LDB: Largest compute 5842 load 0.022490 is 18.9% of average load 0.118945 LDB: Average compute 0.001357 is 1.1% of average load 0.118945 LDB: TIME 2472.97 LOAD: AVG 0.118945 MAX 0.169836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.539 MB LDB: TIME 2472.97 LOAD: AVG 0.118945 MAX 0.169836 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: TIME 2472.97 LOAD: AVG 0.118945 MAX 0.169836 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2472.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2472.98 PRESSURE: 881000 154.007 -240.12 -19.9905 -240.119 -50.2264 88.0988 -19.9909 88.0992 163.273 GPRESSURE: 881000 174.343 -231.027 -23.1519 -264.008 -25.1137 151.021 -6.20496 -12.4452 221.887 PRESSAVG: 881000 -15.2005 -20.2439 34.847 -20.2439 19.4452 -19.111 34.847 -19.111 2.33141 GPRESSAVG: 881000 -15.0234 -20.1484 34.6877 -20.2008 19.4002 -19.0239 34.8739 -19.331 2.14439 TIMING: 881000 CPU: 2471.26, 0.00266348/step Wall: 2471.26, 0.00266348/step, 3.04747 hours remaining, 208.796875 MB of memory in use. ENERGY: 881000 577.0354 1841.6739 1729.9777 104.5263 -212293.1070 18250.2864 0.0000 0.0000 34579.8978 -155209.7094 299.8948 -189789.6072 -155119.2436 299.4150 89.0182 123.7055 561380.9115 2.1920 2.1737 PRESSURE: 882000 -94.8474 -51.1814 85.5944 -51.1828 -34.3822 116.976 85.5953 116.976 0.899247 GPRESSURE: 882000 -131.357 -32.4543 32.3825 -52.0558 33.1536 75.443 89.7325 159.742 63.209 PRESSAVG: 882000 -9.93218 -26.8304 -27.2121 -26.8304 -5.5483 -2.24712 -27.2122 -2.24716 8.59414 GPRESSAVG: 882000 -10.0928 -26.7816 -27.1111 -26.7972 -5.45136 -2.54976 -27.2578 -1.99784 8.64023 TIMING: 882000 CPU: 2473.82, 0.00255984/step Wall: 2473.82, 0.00255984/step, 2.92817 hours remaining, 208.796875 MB of memory in use. ENERGY: 882000 599.5054 1793.6544 1716.8708 94.2533 -212571.7263 18278.4073 0.0000 0.0000 34402.9131 -155686.1221 298.3599 -190089.0351 -155586.7410 298.4824 -42.7768 -11.6649 560825.1807 -2.2954 -2.3013 PRESSURE: 883000 26.4024 41.6102 217.823 41.6102 236.62 -97.6981 217.823 -97.6972 97.9681 GPRESSURE: 883000 14.2947 3.0263 279.155 82.9437 286.778 -77.6824 233.985 -23.2536 157.065 PRESSAVG: 883000 -10.1735 -17.1594 -2.07368 -17.1594 -9.46382 26.1318 -2.07369 26.1318 13.284 GPRESSAVG: 883000 -10.1385 -17.0929 -1.99834 -17.4541 -9.57859 26.2632 -2.17271 26.1553 13.3788 TIMING: 883000 CPU: 2476.39, 0.00256475/step Wall: 2476.39, 0.00256475/step, 2.93308 hours remaining, 208.796875 MB of memory in use. ENERGY: 883000 575.7552 1771.2807 1731.1316 98.4579 -212695.8644 18427.5459 0.0000 0.0000 34396.1674 -155695.5257 298.3014 -190091.6932 -155608.8980 298.7580 120.3303 152.7126 559915.7452 -2.1178 -2.1127 PRESSURE: 884000 -305.412 -148.043 102.573 -148.043 -142.663 -105.347 102.573 -105.346 130.893 GPRESSURE: 884000 -295.85 -108.93 102.716 -156.347 -91.8649 -57.836 136.49 -71.8908 161.196 PRESSAVG: 884000 8.93632 -18.0526 -13.5657 -18.0526 6.44571 -33.5305 -13.5657 -33.5305 13.5004 GPRESSAVG: 884000 8.75994 -18.143 -13.9846 -18.1602 6.45563 -33.1632 -13.4921 -33.9318 13.345 TIMING: 884000 CPU: 2478.96, 0.00257016/step Wall: 2478.96, 0.00257016/step, 2.93855 hours remaining, 208.796875 MB of memory in use. ENERGY: 884000 565.8195 1768.0062 1750.8520 94.8361 -212121.6845 18117.1854 0.0000 0.0000 34562.7163 -155262.2691 299.7458 -189824.9854 -155171.4917 299.0851 -105.7274 -75.5065 561064.0595 9.6275 9.5202 LDB: ============= START OF LOAD BALANCING ============== 2482.98 LDB: ============== END OF LOAD BALANCING =============== 2482.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2482.98 LDB: ============= START OF LOAD BALANCING ============== 2483.24 LDB: Largest compute 5842 load 0.021496 is 18.1% of average load 0.118949 LDB: Average compute 0.001351 is 1.1% of average load 0.118949 LDB: TIME 2483.25 LOAD: AVG 0.118949 MAX 0.166872 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.742 MB LDB: TIME 2483.25 LOAD: AVG 0.118949 MAX 0.166872 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: TIME 2483.25 LOAD: AVG 0.118949 MAX 0.166872 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2483.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2483.25 PRESSURE: 885000 76.4822 -77.954 18.8311 -77.9542 68.9138 -206.898 18.83 -206.898 -111.072 GPRESSURE: 885000 157.942 -73.2064 113.673 -25.3332 129.969 -201.384 25.933 -197.246 -151.659 PRESSAVG: 885000 -1.36408 -37.7348 12.9795 -37.7348 -16.8097 -8.95105 12.9796 -8.95104 39.5036 GPRESSAVG: 885000 -1.3933 -37.3605 12.8849 -38.0383 -16.6573 -9.51188 12.9746 -8.78638 39.604 TIMING: 885000 CPU: 2481.54, 0.00258291/step Wall: 2481.54, 0.00258291/step, 2.95241 hours remaining, 207.691406 MB of memory in use. ENERGY: 885000 593.2466 1736.4373 1734.0044 96.8324 -212364.7753 18361.3129 0.0000 0.0000 34704.8347 -155138.1070 300.9783 -189842.9418 -155048.2851 299.1274 11.4413 45.4172 561617.9080 7.1099 7.1844 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 885000 WRITING COORDINATES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 886000 -168.303 -64.4739 -8.26814 -64.4741 -196.558 -19.3657 -8.26675 -19.3673 -173.101 GPRESSURE: 886000 -142.487 -23.5391 -51.1817 -28.0881 -195.612 -53.9032 -15.3878 27.584 -100.068 PRESSAVG: 886000 -10.2389 28.9295 4.6773 28.9295 4.76267 -35.1791 4.67726 -35.1791 10.4077 GPRESSAVG: 886000 -10.3827 28.7267 4.77111 29.0221 4.60966 -35.0546 4.88866 -35.2562 10.7953 TIMING: 886000 CPU: 2484.12, 0.00258228/step Wall: 2484.12, 0.00258228/step, 2.95097 hours remaining, 207.691406 MB of memory in use. ENERGY: 886000 586.4110 1789.2678 1736.7496 95.4371 -211766.5354 17850.1674 0.0000 0.0000 34364.2426 -155344.2599 298.0245 -189708.5025 -155257.3237 299.8389 -179.3206 -146.0557 561016.3716 1.6438 1.6741 PRESSURE: 887000 164.096 -69.6797 14.9477 -69.6784 182.967 52.4359 14.949 52.4359 165.849 GPRESSURE: 887000 202.51 -25.2774 5.95214 -59.9155 258.927 19.2665 -24.0315 106.983 158.428 PRESSAVG: 887000 4.51677 12.1474 3.52709 12.1474 21.1542 19.3586 3.52712 19.3586 -15.4578 GPRESSAVG: 887000 4.77559 12.1359 3.27841 12.1122 21.2858 19.5365 3.35663 19.2044 -15.8027 TIMING: 887000 CPU: 2486.69, 0.00256967/step Wall: 2486.69, 0.00256967/step, 2.93585 hours remaining, 207.691406 MB of memory in use. ENERGY: 887000 572.6364 1827.3634 1731.9235 101.2340 -212629.2633 18386.5322 0.0000 0.0000 34563.0983 -155446.4756 299.7491 -190009.5738 -155355.2657 299.6529 170.9708 206.6218 559355.8769 3.4044 3.4196 PRESSURE: 888000 11.8646 77.8025 -82.2575 77.8018 -139.981 66.4963 -82.2572 66.4947 185.566 GPRESSURE: 888000 -3.85068 72.6828 -62.0336 85.2615 -96.9199 0.52198 -45.0626 27.5018 251.293 PRESSAVG: 888000 -30.5513 -2.30281 -8.95474 -2.30279 11.9119 4.86732 -8.95473 4.86739 9.04496 GPRESSAVG: 888000 -30.513 -2.45344 -8.75627 -1.57076 12.0329 4.83491 -8.53511 4.93727 8.94398 TIMING: 888000 CPU: 2489.26, 0.0025674/step Wall: 2489.26, 0.0025674/step, 2.93254 hours remaining, 207.691406 MB of memory in use. ENERGY: 888000 595.1638 1822.2146 1771.4045 96.3112 -212087.5450 18147.4302 0.0000 0.0000 34620.4031 -155034.6175 300.2461 -189655.0206 -154938.9638 299.9893 19.1500 50.1741 560519.6703 -3.1982 -3.1787 LDB: ============= START OF LOAD BALANCING ============== 2493.28 LDB: ============== END OF LOAD BALANCING =============== 2493.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2493.29 LDB: ============= START OF LOAD BALANCING ============== 2493.54 LDB: Largest compute 5842 load 0.020487 is 17.2% of average load 0.118967 LDB: Average compute 0.001355 is 1.1% of average load 0.118967 LDB: TIME 2493.55 LOAD: AVG 0.118967 MAX 0.165093 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.027 MB LDB: TIME 2493.55 LOAD: AVG 0.118967 MAX 0.165093 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 2493.55 LOAD: AVG 0.118967 MAX 0.165093 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2493.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2493.56 PRESSURE: 889000 54.8693 -1.45093 -88.1541 -1.4517 373.023 167.539 -88.1553 167.538 53.4751 GPRESSURE: 889000 56.4745 -14.5014 -86.9078 -22.1148 459.621 122.202 -55.3779 97.8117 56.2477 PRESSAVG: 889000 -42.4926 -27.5993 -27.7547 -27.5994 18.1522 -23.7115 -27.7547 -23.7115 28.8894 GPRESSAVG: 889000 -42.4806 -27.3779 -28.0079 -28.0547 18.2707 -23.9559 -27.4178 -23.6182 28.7436 TIMING: 889000 CPU: 2491.84, 0.00258504/step Wall: 2491.84, 0.00258504/step, 2.95197 hours remaining, 208.203125 MB of memory in use. ENERGY: 889000 604.7029 1844.1056 1770.8329 106.5371 -212326.3024 18543.9349 0.0000 0.0000 34685.5090 -154770.6799 300.8107 -189456.1889 -154678.7029 300.1109 160.4559 190.7810 561615.5614 1.5164 1.5112 PRESSURE: 890000 183.118 116.389 151.415 116.388 -267.028 74.7805 151.415 74.7815 -14.3536 GPRESSURE: 890000 243.05 79.5123 72.572 95.6606 -259.81 83.4328 119.075 130.599 18.038 PRESSAVG: 890000 -15.1163 14.5327 22.4866 14.5327 20.2698 24.2151 22.4866 24.2151 11.3169 GPRESSAVG: 890000 -15.2896 14.2434 22.1093 14.5854 20.2191 24.5999 21.9431 23.8725 11.7037 TIMING: 890000 CPU: 2494.42, 0.00257359/step Wall: 2494.42, 0.00257359/step, 2.93818 hours remaining, 208.203125 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: 890000 575.5665 1833.9260 1772.0726 104.0700 -212042.4848 18264.8558 0.0000 0.0000 34443.9718 -155048.0221 298.7160 -189491.9939 -154959.1474 300.3570 -32.7545 0.4261 564251.0765 5.4901 5.5444 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 -135.23 -25.4542 -49.172 -25.4548 -8.96793 -27.4555 -49.1717 -27.4557 124.287 GPRESSURE: 891000 -107.407 26.6051 -109.498 -104.218 20.8411 -73.276 62.4329 23.4601 179.739 PRESSAVG: 891000 -19.5468 14.4917 -26.0056 14.4917 -13.8438 17.0643 -26.0056 17.0642 24.6971 GPRESSAVG: 891000 -19.6391 14.9047 -26.2773 14.2393 -13.7031 16.8074 -25.7005 17.2896 24.6559 TIMING: 891000 CPU: 2497.22, 0.00280719/step Wall: 2497.22, 0.00280719/step, 3.2041 hours remaining, 208.203125 MB of memory in use. ENERGY: 891000 592.0647 1786.7101 1719.2248 99.5880 -212245.8239 18204.4173 0.0000 0.0000 34709.6489 -155134.1702 301.0201 -189843.8191 -155043.3420 300.0221 -6.6371 31.0576 561409.5948 -2.8978 -2.8954 PRESSURE: 892000 -2.3064 185.033 -23.9056 185.033 -85.8706 148.713 -23.9053 148.711 107.629 GPRESSURE: 892000 27.9437 120.033 -39.6368 233.509 -104.421 197.688 20.0475 136.123 194.015 PRESSAVG: 892000 23.6527 -14.2456 -27.4294 -14.2456 -16.1336 12.336 -27.4294 12.336 -16.4797 GPRESSAVG: 892000 23.4615 -14.8264 -26.3692 -13.8565 -15.9022 13.0741 -28.0623 12.1106 -16.4855 TIMING: 892000 CPU: 2499.79, 0.00256564/step Wall: 2499.79, 0.00256564/step, 2.92769 hours remaining, 208.203125 MB of memory in use. ENERGY: 892000 564.4779 1774.1379 1734.4115 107.8935 -212329.5635 18201.1395 0.0000 0.0000 34430.2082 -155517.2950 298.5966 -189947.5032 -155420.8856 300.1820 6.4840 39.1793 562525.8001 -2.9869 -2.9754 LDB: ============= START OF LOAD BALANCING ============== 2503.82 LDB: ============== END OF LOAD BALANCING =============== 2503.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2503.82 LDB: ============= START OF LOAD BALANCING ============== 2504.08 LDB: Largest compute 5842 load 0.021632 is 18.2% of average load 0.119001 LDB: Average compute 0.001349 is 1.1% of average load 0.119001 LDB: TIME 2504.08 LOAD: AVG 0.119001 MAX 0.167596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.801 MB LDB: TIME 2504.08 LOAD: AVG 0.119001 MAX 0.167596 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: TIME 2504.08 LOAD: AVG 0.119001 MAX 0.167596 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.871 MB LDB: ============== END OF LOAD BALANCING =============== 2504.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2504.09 PRESSURE: 893000 -162.731 127.197 25.2606 127.198 -259.749 -6.89268 25.2615 -6.8911 -537.796 GPRESSURE: 893000 -135.787 109.423 64.6406 75.2324 -191.199 35.8844 22.9126 -26.5412 -520.289 PRESSAVG: 893000 9.89464 10.2298 20.7513 10.2298 17.4906 0.819822 20.7513 0.819892 -20.5461 GPRESSAVG: 893000 10.0524 10.1752 20.7395 10.3417 17.3677 0.198552 21.3212 1.01873 -20.5618 TIMING: 893000 CPU: 2502.38, 0.00258542/step Wall: 2502.38, 0.00258542/step, 2.94953 hours remaining, 210.511719 MB of memory in use. ENERGY: 893000 605.7357 1737.6228 1760.2110 90.4542 -211525.0611 17682.0674 0.0000 0.0000 34355.8199 -155293.1499 297.9515 -189648.9699 -155194.5482 299.2653 -320.0923 -282.4250 563558.2001 2.2797 2.2861 PRESSURE: 894000 74.6637 78.7811 56.9423 78.7807 -48.6582 22.8777 56.9415 22.8777 -105.439 GPRESSURE: 894000 119.627 37.058 70.932 126.31 -65.0457 -69.686 10.3596 -3.32517 -22.5322 PRESSAVG: 894000 40.5151 5.95441 17.8627 5.95438 -27.8084 -32.6175 17.8626 -32.6175 -25.3791 GPRESSAVG: 894000 40.3571 5.94494 17.5676 5.83367 -27.9545 -32.5495 17.9306 -32.4922 -25.3728 TIMING: 894000 CPU: 2504.94, 0.00256567/step Wall: 2504.94, 0.00256567/step, 2.92629 hours remaining, 210.582031 MB of memory in use. ENERGY: 894000 588.6947 1792.7677 1748.9876 96.2656 -212326.6548 18382.7642 0.0000 0.0000 34459.4993 -155257.6758 298.8506 -189717.1751 -155158.4454 299.2674 -26.4777 10.6831 562397.0154 -4.2241 -4.3234 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: 895000 -138.123 -76.6949 37.9066 -76.6961 -259.24 28.9102 37.9052 28.9102 -25.9572 GPRESSURE: 895000 -74.3034 -45.8557 89.5619 -37.6977 -153.255 44.4058 -24.2429 -34.5098 -101.863 PRESSAVG: 895000 33.6466 22.8425 35.7943 22.8425 25.293 17.9015 35.7943 17.9016 -40.7764 GPRESSAVG: 895000 33.4963 23.1514 36.1789 23.0165 25.3877 18.0147 35.2984 17.9473 -40.7277 TIMING: 895000 CPU: 2507.7, 0.00276108/step Wall: 2507.7, 0.00276108/step, 3.1484 hours remaining, 210.582031 MB of memory in use. ENERGY: 895000 587.8425 1721.1461 1742.5912 102.8457 -212007.8366 17913.5410 0.0000 0.0000 34352.2463 -155587.6239 297.9205 -189939.8702 -155483.2278 299.1455 -141.1066 -109.8072 561207.2711 6.0544 6.0521 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 895000 PRESSURE: 896000 -356.104 78.438 11.1068 78.4369 11.9306 -57.0052 11.108 -57.0041 -349.767 GPRESSURE: 896000 -283.743 119.959 16.0332 0.195376 14.2606 -45.4974 84.1361 -14.4821 -312.24 PRESSAVG: 896000 -2.40525 5.7591 5.58895 5.75906 7.24216 4.40025 5.58898 4.40032 6.3829 GPRESSAVG: 896000 -1.82316 5.16344 5.16508 5.75077 6.99944 4.15953 6.22886 4.38026 6.01561 TIMING: 896000 CPU: 2510.3, 0.00259642/step Wall: 2510.3, 0.00259642/step, 2.95992 hours remaining, 210.582031 MB of memory in use. ENERGY: 896000 618.0813 1791.2319 1731.8631 97.2876 -212311.4031 18017.3908 0.0000 0.0000 34384.7535 -155670.7949 298.2024 -190055.5485 -155580.0719 298.4151 -231.3135 -193.9077 560891.6377 3.7399 3.7306 LDB: ============= START OF LOAD BALANCING ============== 2514.32 LDB: ============== END OF LOAD BALANCING =============== 2514.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2514.32 LDB: ============= START OF LOAD BALANCING ============== 2514.58 LDB: Largest compute 5842 load 0.019249 is 16.2% of average load 0.119021 LDB: Average compute 0.001353 is 1.1% of average load 0.119021 LDB: TIME 2514.58 LOAD: AVG 0.119021 MAX 0.164835 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.703 MB LDB: TIME 2514.58 LOAD: AVG 0.119021 MAX 0.164835 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.906 MB LDB: TIME 2514.58 LOAD: AVG 0.119021 MAX 0.164835 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.906 MB LDB: ============== END OF LOAD BALANCING =============== 2514.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2514.59 PRESSURE: 897000 -184.446 11.9447 -144.287 11.9448 -402.604 12.0664 -144.287 12.0676 -241.728 GPRESSURE: 897000 -183.169 -11.8739 -160.187 13.8149 -385.64 68.1144 -150.624 45.1659 -152.777 PRESSAVG: 897000 -31.3718 48.2795 -17.1002 48.2795 44.1148 14.6194 -17.1002 14.6193 3.63851 GPRESSAVG: 897000 -31.6945 48.1968 -17.2075 48.7585 44.1245 15.3212 -17.4512 14.6209 3.88448 TIMING: 897000 CPU: 2512.87, 0.00256903/step Wall: 2512.87, 0.00256903/step, 2.92798 hours remaining, 210.507812 MB of memory in use. ENERGY: 897000 601.6399 1760.1371 1731.0413 99.0832 -211763.3658 17712.7258 0.0000 0.0000 34559.8754 -155298.8630 299.7212 -189858.7385 -155201.0687 298.7737 -276.2594 -240.5288 561409.3807 5.4605 5.4382 PRESSURE: 898000 -213.538 -88.6669 -23.986 -88.6669 27.6936 -12.9669 -23.9865 -12.9686 -326.598 GPRESSURE: 898000 -148.172 -77.5228 -34.3771 -93.2562 31.5432 14.9996 -28.2965 3.28105 -295.174 PRESSAVG: 898000 -21.399 -9.57953 -17.4783 -9.57959 -10.5828 17.3748 -17.4783 17.3748 14.4 GPRESSAVG: 898000 -21.4704 -9.33955 -17.3369 -9.90275 -10.3795 17.1123 -17.0724 17.9356 14.0935 TIMING: 898000 CPU: 2515.42, 0.00255569/step Wall: 2515.42, 0.00255569/step, 2.91206 hours remaining, 210.507812 MB of memory in use. ENERGY: 898000 603.8075 1754.9532 1745.7133 103.4376 -211963.0026 18012.1735 0.0000 0.0000 34370.4013 -155372.5162 298.0779 -189742.9175 -155274.1732 299.1877 -170.8142 -137.2674 563664.9504 -5.8606 -5.9188 PRESSURE: 899000 -107.608 106.451 -174.244 106.449 -236.563 44.2718 -174.242 44.2712 9.33097 GPRESSURE: 899000 -61.8789 87.1863 -158.635 89.8382 -202.757 1.63006 -84.6994 123.921 24.9088 PRESSAVG: 899000 21.06 -3.97305 -15.5904 -3.97302 19.9537 5.46613 -15.5904 5.46617 -30.0898 GPRESSAVG: 899000 21.0031 -4.13229 -15.8995 -3.94738 19.9933 5.53463 -15.974 5.10424 -30.1592 TIMING: 899000 CPU: 2517.98, 0.00255521/step Wall: 2517.98, 0.00255521/step, 2.91082 hours remaining, 210.507812 MB of memory in use. ENERGY: 899000 597.9119 1783.9661 1746.6880 98.8222 -212349.9092 18259.2095 0.0000 0.0000 34333.1827 -155530.1287 297.7552 -189863.3115 -155435.0030 299.0451 -111.6135 -79.9090 563216.8155 3.6413 3.6124 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 PRESSURE: 900000 -174.489 25.4642 -50.2076 25.4638 137.266 54.799 -50.207 54.7987 148.602 GPRESSURE: 900000 -167.709 115.242 -53.1659 -41.2598 211.851 91.9796 -46.868 -6.952 176.674 PRESSAVG: 900000 -28.9257 -3.30827 2.90401 -3.30826 -11.7884 15.1257 2.90398 15.1257 39.8395 GPRESSAVG: 900000 -28.7255 -3.47819 3.00623 -3.423 -11.7738 14.7975 3.11631 14.8661 39.789 TIMING: 900000 CPU: 2520.76, 0.00278651/step Wall: 2520.76, 0.00278651/step, 3.17352 hours remaining, 210.507812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 900000 608.0246 1792.5415 1751.5244 90.5428 -212502.1171 18498.0432 0.0000 0.0000 34378.5467 -155382.8940 298.1486 -189761.4407 -155291.1786 298.4915 37.1263 73.6055 562988.8036 -0.2916 -0.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 900000 LDB: ============= START OF LOAD BALANCING ============== 2524.85 LDB: ============== END OF LOAD BALANCING =============== 2524.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2524.85 LDB: ============= START OF LOAD BALANCING ============== 2525.11 LDB: Largest compute 5842 load 0.020325 is 17.1% of average load 0.118994 LDB: Average compute 0.001337 is 1.1% of average load 0.118994 LDB: TIME 2525.11 LOAD: AVG 0.118994 MAX 0.164536 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.371 MB LDB: TIME 2525.11 LOAD: AVG 0.118994 MAX 0.164536 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.574 MB LDB: TIME 2525.11 LOAD: AVG 0.118994 MAX 0.164536 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.574 MB LDB: ============== END OF LOAD BALANCING =============== 2525.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2525.12 PRESSURE: 901000 238.018 102.453 -214.19 102.454 308.724 92.8716 -214.191 92.8724 -142.151 GPRESSURE: 901000 240.787 183.079 -159.602 97.0377 323.837 -5.03157 -161.432 97.7359 -61.5855 PRESSAVG: 901000 -41.9998 -7.02617 9.48819 -7.02618 22.1233 -3.14287 9.48819 -3.14284 5.17579 GPRESSAVG: 901000 -42.0169 -6.80374 9.60814 -6.91844 21.9342 -3.24304 9.3416 -3.05338 5.41311 TIMING: 901000 CPU: 2523.4, 0.00263458/step Wall: 2523.4, 0.00263458/step, 2.99976 hours remaining, 210.515625 MB of memory in use. ENERGY: 901000 583.0383 1789.7160 1771.1119 83.6347 -212501.5955 18601.4491 0.0000 0.0000 34648.6114 -155024.0341 300.4907 -189672.6455 -154929.1437 299.2428 134.8637 167.6797 562582.0484 -4.9002 -4.8898 PRESSURE: 902000 91.7671 66.8469 81.432 66.8469 -188.167 17.4822 81.4318 17.4823 -232.486 GPRESSURE: 902000 104.17 32.7961 157.502 58.2978 -170.735 54.5299 64.11 4.65947 -157.321 PRESSAVG: 902000 7.4878 -1.20793 -4.57657 -1.2079 4.10535 8.48205 -4.57653 8.48207 -19.3014 GPRESSAVG: 902000 7.35126 -1.18813 -4.52996 -1.49705 4.34573 9.1514 -4.75299 8.14372 -19.4451 TIMING: 902000 CPU: 2525.95, 0.00254948/step Wall: 2525.95, 0.00254948/step, 2.90216 hours remaining, 210.515625 MB of memory in use. ENERGY: 902000 596.7665 1740.9388 1772.2460 108.6404 -211725.9885 17958.8181 0.0000 0.0000 34526.6403 -155021.9383 299.4329 -189548.5787 -154930.0164 300.4174 -109.6286 -74.6288 561883.8220 -2.5694 -2.5827 PRESSURE: 903000 -193.974 54.8884 -81.617 54.8886 -100.965 -22.7504 -81.6157 -22.7498 -32.3275 GPRESSURE: 903000 -162.665 160.178 -30.6487 114.885 -48.3252 -47.6093 -82.0754 -19.8804 -25.2253 PRESSAVG: 903000 -28.0974 29.8526 -31.2619 29.8527 15.7856 3.64768 -31.2619 3.64775 29.1391 GPRESSAVG: 903000 -27.6738 29.7551 -31.0034 29.9117 15.4897 3.20905 -31.2962 3.97039 29.3141 TIMING: 903000 CPU: 2528.51, 0.00255647/step Wall: 2528.51, 0.00255647/step, 2.9094 hours remaining, 210.515625 MB of memory in use. ENERGY: 903000 594.9866 1741.8642 1741.1154 96.4220 -212393.7692 18169.8822 0.0000 0.0000 34404.3231 -155645.1758 298.3721 -190049.4988 -155561.5292 299.3444 -109.0887 -78.7385 561268.9137 5.6091 5.7100 PRESSURE: 904000 -298.61 60.4188 31.6616 60.42 379.982 -72.1402 31.6621 -72.1411 112.247 GPRESSURE: 904000 -255.994 -7.80291 65.3989 30.3851 476.897 -72.5912 -1.8643 -106.171 75.6431 PRESSAVG: 904000 -33.2943 13.678 27.3383 13.678 4.31366 -0.844099 27.3384 -0.844101 24.5401 GPRESSAVG: 904000 -33.1345 13.5853 27.1654 13.5518 4.27959 -0.768574 27.4907 -1.18467 24.4961 TIMING: 904000 CPU: 2531.06, 0.00255588/step Wall: 2531.06, 0.00255588/step, 2.90802 hours remaining, 210.515625 MB of memory in use. ENERGY: 904000 579.0378 1818.4743 1738.5797 97.9726 -212490.1858 18400.8215 0.0000 0.0000 34425.9401 -155429.3599 298.5596 -189855.3000 -155336.6937 298.3888 64.5395 98.8487 561865.5757 -1.4802 -1.4529 LDB: ============= START OF LOAD BALANCING ============== 2535.09 LDB: ============== END OF LOAD BALANCING =============== 2535.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2535.09 LDB: ============= START OF LOAD BALANCING ============== 2535.34 LDB: Largest compute 5842 load 0.020020 is 16.8% of average load 0.119035 LDB: Average compute 0.001349 is 1.1% of average load 0.119035 LDB: TIME 2535.35 LOAD: AVG 0.119035 MAX 0.164779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.133 MB LDB: TIME 2535.35 LOAD: AVG 0.119035 MAX 0.164779 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: TIME 2535.35 LOAD: AVG 0.119035 MAX 0.164779 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: ============== END OF LOAD BALANCING =============== 2535.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2535.35 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 905000 WRITING COORDINATES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART COORDINATES PRESSURE: 905000 70.7779 -37.1568 147.794 -37.157 -75.5265 -181.941 147.794 -181.94 295.027 GPRESSURE: 905000 83.1773 -63.6957 168.892 23.3619 -24.4009 -165.55 159.385 -103.16 329.172 PRESSAVG: 905000 -59.5172 -9.6582 17.3741 -9.65817 34.3045 -18.8371 17.3742 -18.8371 17.5764 GPRESSAVG: 905000 -59.505 -9.8605 17.3934 -9.64807 34.5033 -18.8999 17.6796 -18.68 17.3494 TIMING: 905000 CPU: 2533.72, 0.00265404/step Wall: 2533.72, 0.00265404/step, 3.01897 hours remaining, 210.515625 MB of memory in use. ENERGY: 905000 603.3154 1796.0036 1729.6758 105.2278 -212169.5647 18399.8483 0.0000 0.0000 34355.8882 -155179.6056 297.9521 -189535.4938 -155084.3206 299.4959 96.7594 129.3163 560752.6179 -2.5454 -2.5508 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 905000 WRITING VELOCITIES TO RESTART FILE AT STEP 905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 906000 48.3532 -61.654 8.05349 -61.653 -158.102 160.413 8.05447 160.414 88.7749 GPRESSURE: 906000 143.246 25.6881 95.1121 -51.7566 -158.082 103.895 -48.4569 167.971 93.9412 PRESSAVG: 906000 -31.3694 -8.89063 -23.2314 -8.89065 -18.1213 -10.6533 -23.2314 -10.6532 47.7803 GPRESSAVG: 906000 -31.5691 -8.75275 -22.9917 -8.56724 -18.0473 -10.8016 -23.8565 -10.571 47.9349 TIMING: 906000 CPU: 2536.37, 0.00265742/step Wall: 2536.37, 0.00265742/step, 3.02208 hours remaining, 210.515625 MB of memory in use. ENERGY: 906000 619.6598 1737.0353 1773.8339 97.9975 -212501.6943 18300.1127 0.0000 0.0000 34414.0792 -155558.9759 298.4567 -189973.0551 -155467.6502 298.9578 -6.9914 26.3683 561500.1985 -0.5701 -0.5605 PRESSURE: 907000 112.528 139.096 -112.071 139.096 -149.92 -38.02 -112.072 -38.0207 154.918 GPRESSURE: 907000 181.954 114.736 -72.1663 68.3098 -128.894 -27.6069 -166.468 -87.6953 173.434 PRESSAVG: 907000 -8.14131 5.57642 3.18329 5.5764 20.2076 -3.9941 3.18328 -3.9941 -16.6567 GPRESSAVG: 907000 -8.34228 5.29993 2.7159 5.63925 20.5521 -4.0556 3.40803 -4.53042 -16.4828 TIMING: 907000 CPU: 2538.94, 0.00256284/step Wall: 2538.94, 0.00256284/step, 2.91381 hours remaining, 210.515625 MB of memory in use. ENERGY: 907000 589.5608 1752.3762 1741.0619 100.2850 -212387.8810 18236.2992 0.0000 0.0000 34424.7661 -155543.5319 298.5494 -189968.2980 -155437.2208 298.8545 39.1754 75.4980 560252.8460 -1.5301 -1.4243 PRESSURE: 908000 -23.702 -163.728 213.748 -163.728 185.663 -33.0252 213.748 -33.0254 409.548 GPRESSURE: 908000 5.79861 -152.892 208.856 -139.372 289.16 -54.7384 160.707 -37.1525 391.931 PRESSAVG: 908000 -30.1311 -20.638 -11.664 -20.638 36.4609 5.54967 -11.6641 5.54965 5.85606 GPRESSAVG: 908000 -30.0015 -20.3302 -11.6304 -21.1783 36.3321 5.40669 -11.7396 6.00287 5.95345 TIMING: 908000 CPU: 2541.49, 0.00255812/step Wall: 2541.49, 0.00255812/step, 2.90773 hours remaining, 210.515625 MB of memory in use. ENERGY: 908000 587.3869 1814.3621 1743.2875 88.0183 -212777.3567 18560.9690 0.0000 0.0000 34656.5751 -155326.7576 300.5598 -189983.3328 -155234.6417 299.2924 190.5030 228.9632 560613.1185 4.0619 4.0947 LDB: ============= START OF LOAD BALANCING ============== 2545.52 LDB: ============== END OF LOAD BALANCING =============== 2545.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2545.52 LDB: ============= START OF LOAD BALANCING ============== 2545.78 LDB: Largest compute 5842 load 0.018419 is 15.5% of average load 0.119048 LDB: Average compute 0.001338 is 1.1% of average load 0.119048 LDB: TIME 2545.78 LOAD: AVG 0.119048 MAX 0.165326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.43 MB LDB: TIME 2545.78 LOAD: AVG 0.119048 MAX 0.165326 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.434 MB LDB: TIME 2545.78 LOAD: AVG 0.119048 MAX 0.165326 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2545.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2545.79 PRESSURE: 909000 -188.854 -111.58 -78.8022 -111.581 13.9336 136.655 -78.8012 136.655 -26.5019 GPRESSURE: 909000 -144.19 -32.488 -126.358 -64.329 48.2119 141.827 -44.8672 94.0298 -7.48449 PRESSAVG: 909000 18.5148 22.3353 -3.48323 22.3353 11.806 4.61229 -3.48325 4.6123 -34.3445 GPRESSAVG: 909000 18.5514 22.0746 -3.79919 23.1282 11.7853 4.55541 -3.24124 4.2543 -34.2611 TIMING: 909000 CPU: 2544.06, 0.00256945/step Wall: 2544.06, 0.00256945/step, 2.9199 hours remaining, 209.742188 MB of memory in use. ENERGY: 909000 609.3903 1789.1163 1763.3771 106.5738 -211899.5645 18072.4028 0.0000 0.0000 34704.5857 -154854.1185 300.9762 -189558.7042 -154767.7391 300.3634 -67.1407 -34.4874 561989.1701 -1.3412 -1.3081 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 910000 WRITING COORDINATES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 910000 54.0866 43.9104 102.935 43.9113 -284.817 -89.7235 102.934 -89.7232 -286.126 GPRESSURE: 910000 50.0248 65.6213 85.1261 -25.0528 -223.241 -43.8596 161.011 -117.908 -240.985 PRESSAVG: 910000 3.58705 15.9797 -22.4231 15.9797 -5.43922 4.34928 -22.4231 4.34925 4.49539 GPRESSAVG: 910000 3.4463 16.239 -21.704 15.5564 -5.48117 4.49815 -22.8323 4.50819 4.48696 TIMING: 910000 CPU: 2546.82, 0.00276113/step Wall: 2546.82, 0.00276113/step, 3.13695 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: 910000 605.7991 1724.8689 1745.3364 100.9390 -211389.3252 17929.0758 0.0000 0.0000 34411.0895 -154872.2165 298.4308 -189283.3060 -154773.1583 300.6953 -172.2854 -138.0669 564096.5437 0.8811 0.8174 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 910000 PRESSURE: 911000 -88.6987 0.676274 -205.333 0.676326 345.442 -60.5424 -205.334 -60.5438 -481.725 GPRESSURE: 911000 -19.2923 1.88593 -150.674 -27.0196 318.414 -74.027 -127.65 -56.5529 -420.586 PRESSAVG: 911000 44.5272 12.7102 17.8287 12.7102 -5.73895 17.1475 17.8287 17.1475 -30.6694 GPRESSAVG: 911000 44.5724 12.4954 18.0382 12.6989 -5.49226 16.7898 18.1539 17.242 -30.8598 TIMING: 911000 CPU: 2549.41, 0.00258652/step Wall: 2549.41, 0.00258652/step, 2.93786 hours remaining, 209.933594 MB of memory in use. ENERGY: 911000 591.2769 1777.3387 1740.5784 123.2529 -212076.7227 18119.7672 0.0000 0.0000 34725.7428 -154998.7660 301.1596 -189724.5087 -154903.2152 300.6933 -74.9938 -40.4879 561804.3050 2.7063 2.7401 PRESSURE: 912000 114.489 -74.2266 125.13 -74.2256 252.248 60.9736 125.129 60.9722 151.843 GPRESSURE: 912000 183.196 -125.859 141.371 -37.9339 247.658 58.0684 94.5875 76.4695 190.602 PRESSAVG: 912000 -7.58249 11.0252 -16.2434 11.0252 43.1797 -23.7071 -16.2434 -23.7071 -36.0309 GPRESSAVG: 912000 -7.25584 11.0562 -16.6203 11.0238 43.1747 -23.6218 -16.5098 -23.5149 -36.2957 TIMING: 912000 CPU: 2551.97, 0.00255956/step Wall: 2551.97, 0.00255956/step, 2.90652 hours remaining, 209.933594 MB of memory in use. ENERGY: 912000 610.0409 1730.5768 1726.7709 94.3069 -212477.1015 18655.2619 0.0000 0.0000 34725.8604 -154934.2837 301.1607 -189660.1440 -154840.7120 300.6959 172.8598 207.1523 562185.5879 -0.1446 -0.1256 LDB: ============= START OF LOAD BALANCING ============== 2556 LDB: ============== END OF LOAD BALANCING =============== 2556 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2556 LDB: ============= START OF LOAD BALANCING ============== 2556.26 LDB: Largest compute 5842 load 0.019728 is 16.6% of average load 0.118933 LDB: Average compute 0.001336 is 1.1% of average load 0.118933 LDB: TIME 2556.26 LOAD: AVG 0.118933 MAX 0.168703 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 2556.26 LOAD: AVG 0.118933 MAX 0.168703 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: TIME 2556.26 LOAD: AVG 0.118933 MAX 0.168703 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2556.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2556.27 PRESSURE: 913000 -71.2885 -29.8236 -18.1397 -29.8231 -30.5574 129.208 -18.1404 129.208 -78.783 GPRESSURE: 913000 -24.9013 -66.1696 -60.4216 8.38287 -5.74461 132.391 34.3324 40.2636 -52.2485 PRESSAVG: 913000 -19.9559 -2.02059 -4.16451 -2.02056 40.6411 3.39878 -4.16449 3.39884 -26.129 GPRESSAVG: 913000 -20.2655 -2.31246 -4.24433 -1.46884 40.4737 3.36216 -3.99973 3.1802 -25.8233 TIMING: 913000 CPU: 2554.55, 0.00258/step Wall: 2554.55, 0.00258/step, 2.92902 hours remaining, 208.265625 MB of memory in use. ENERGY: 913000 606.4767 1816.9257 1737.6285 95.5557 -212444.9679 18204.4195 0.0000 0.0000 34574.1964 -155409.7652 299.8454 -189983.9617 -155314.3564 299.1778 -60.2096 -27.6315 562142.4128 -1.8146 -1.8717 PRESSURE: 914000 23.7226 -120.413 183.668 -120.412 31.8658 -99.4285 183.668 -99.4283 -163.339 GPRESSURE: 914000 85.9974 -98.5176 96.8884 -166.885 56.9064 -77.9618 196.896 -168.282 -152.435 PRESSAVG: 914000 3.83 39.6123 -18.0687 39.6123 13.3987 3.13704 -18.0687 3.13708 -25.2298 GPRESSAVG: 914000 4.13335 39.5691 -18.1121 39.0062 13.3373 3.24096 -18.015 2.90225 -25.5167 TIMING: 914000 CPU: 2557.11, 0.00255868/step Wall: 2557.11, 0.00255868/step, 2.9041 hours remaining, 208.265625 MB of memory in use. ENERGY: 914000 609.1830 1745.1992 1741.2927 102.7932 -212503.1212 18310.8098 0.0000 0.0000 34551.7477 -155442.0958 299.6507 -189993.8434 -155349.9135 298.7173 -35.9168 -3.1772 562034.2145 -2.6670 -2.6820 PRESSURE: 915000 -155.431 -133.064 -39.6966 -133.065 -183.601 -84.9226 -39.6953 -84.9234 -120.185 GPRESSURE: 915000 -132.061 -36.1975 -109.704 -122.137 -184.83 -72.2995 -88.4831 -35.2746 -35.2099 PRESSAVG: 915000 12.0258 -25.5432 19.6171 -25.5432 -11.3984 -26.3528 19.6171 -26.3528 -5.80421 GPRESSAVG: 915000 11.6748 -25.0466 19.7217 -25.4035 -11.1619 -26.226 19.334 -26.7332 -5.68829 TIMING: 915000 CPU: 2559.67, 0.00255798/step Wall: 2559.67, 0.00255798/step, 2.9026 hours remaining, 208.265625 MB of memory in use. ENERGY: 915000 587.8921 1737.4038 1756.4070 101.4437 -212223.5619 18150.3046 0.0000 0.0000 34568.0485 -155322.0622 299.7920 -189890.1107 -155227.0534 298.9228 -153.0725 -117.3669 562084.1548 -1.7256 -1.7251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 915000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 915000 WRITING COORDINATES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 915000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 916000 18.0683 102.438 66.9333 102.439 1.98471 -5.3241 66.9333 -5.32385 112.153 GPRESSURE: 916000 51.5326 6.26738 51.7421 132.732 54.4189 -66.5119 60.5534 107.108 121.814 PRESSAVG: 916000 10.4043 -10.7764 -2.35139 -10.7764 8.36525 -15.3637 -2.35138 -15.3637 -12.2573 GPRESSAVG: 916000 10.6413 -10.767 -2.75491 -10.72 8.18664 -15.3206 -2.20237 -15.0187 -12.1618 TIMING: 916000 CPU: 2562.23, 0.00256356/step Wall: 2562.23, 0.00256356/step, 2.90822 hours remaining, 208.390625 MB of memory in use. ENERGY: 916000 610.7267 1831.5213 1754.9465 104.3245 -212638.3257 18334.5932 0.0000 0.0000 34661.7196 -155340.4939 300.6044 -190002.2135 -155248.5593 299.1957 44.0687 75.9219 559866.7583 2.1708 2.2221 LDB: ============= START OF LOAD BALANCING ============== 2566.25 LDB: ============== END OF LOAD BALANCING =============== 2566.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2566.26 LDB: ============= START OF LOAD BALANCING ============== 2566.51 LDB: Largest compute 5842 load 0.018775 is 15.8% of average load 0.118962 LDB: Average compute 0.001347 is 1.1% of average load 0.118962 LDB: TIME 2566.52 LOAD: AVG 0.118962 MAX 0.165401 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.203 MB LDB: TIME 2566.52 LOAD: AVG 0.118962 MAX 0.165401 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: TIME 2566.52 LOAD: AVG 0.118962 MAX 0.165401 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.203 MB LDB: ============== END OF LOAD BALANCING =============== 2566.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2566.52 PRESSURE: 917000 -19.6871 -19.3859 -63.6755 -19.3872 -307.832 48.5633 -63.6766 48.5641 -22.166 GPRESSURE: 917000 34.0327 64.7862 -66.2547 25.8386 -233.892 -88.7186 -62.6275 99.8929 -61.1752 PRESSAVG: 917000 -8.18951 9.68123 2.56472 9.68126 -5.61194 -5.62109 2.56474 -5.6211 16.9547 GPRESSAVG: 917000 -8.25257 9.32999 2.79618 9.49845 -5.3899 -5.62536 2.69936 -5.68267 16.7706 TIMING: 917000 CPU: 2564.8, 0.00256866/step Wall: 2564.8, 0.00256866/step, 2.91329 hours remaining, 209.742188 MB of memory in use. ENERGY: 917000 610.7616 1791.0755 1747.5753 91.8261 -211919.7690 18292.4697 0.0000 0.0000 34618.4936 -154767.5670 300.2295 -189386.0607 -154666.6796 299.4594 -116.5617 -87.0116 564487.3634 1.0511 1.0427 PRESSURE: 918000 -16.6558 101.405 -132.097 101.404 -47.6439 136.659 -132.097 136.66 75.2913 GPRESSURE: 918000 38.8733 30.314 -39.0139 82.8849 44.2852 220.969 -148.686 38.2508 38.2863 PRESSAVG: 918000 32.4121 7.99002 -9.40104 7.98996 -46.0837 -12.2513 -9.40106 -12.2514 16.0321 GPRESSAVG: 918000 32.3051 8.47639 -9.22297 8.19094 -45.9406 -12.1749 -9.48986 -12.5418 16.1493 TIMING: 918000 CPU: 2567.35, 0.00254752/step Wall: 2567.35, 0.00254752/step, 2.8886 hours remaining, 209.742188 MB of memory in use. ENERGY: 918000 603.5052 1748.9309 1727.9759 100.7255 -212164.4859 18358.7809 0.0000 0.0000 34609.1231 -155015.4444 300.1483 -189624.5675 -154922.8198 300.6131 3.6639 40.4816 562470.9260 0.7868 0.8380 PRESSURE: 919000 144.483 74.9489 -82.1959 74.949 12.0804 -69.4039 -82.196 -69.4027 12.1536 GPRESSURE: 919000 162.504 90.2827 -117.418 135.388 72.9611 -107.212 -115.59 -102.967 29.4939 PRESSAVG: 919000 -11.723 16.9797 -25.859 16.9797 -17.4839 21.1164 -25.859 21.1165 29.4194 GPRESSAVG: 919000 -11.791 16.6193 -25.8474 17.4522 -17.458 21.2579 -25.8124 20.9254 29.5134 TIMING: 919000 CPU: 2569.89, 0.00254455/step Wall: 2569.89, 0.00254455/step, 2.88453 hours remaining, 209.742188 MB of memory in use. ENERGY: 919000 557.4457 1758.8308 1745.7544 103.9636 -212340.5194 18358.7158 0.0000 0.0000 34350.1284 -155465.6806 297.9021 -189815.8091 -155367.4085 299.6510 56.2391 88.3197 562444.7298 0.0709 0.0881 PRESSURE: 920000 -137.079 118.16 -99.38 118.16 -6.2082 -102.267 -99.3796 -102.269 -268.319 GPRESSURE: 920000 -94.3214 142.881 -124.016 170.628 -13.8453 -92.9979 -110.058 -156.326 -199.317 PRESSAVG: 920000 -2.77121 12.0102 -38.4456 12.0102 -7.04089 -9.50157 -38.4456 -9.5016 7.046 GPRESSAVG: 920000 -2.68787 11.9856 -38.1297 11.7235 -7.20793 -9.78314 -38.9066 -9.35108 7.0586 TIMING: 920000 CPU: 2572.44, 0.00255135/step Wall: 2572.44, 0.00255135/step, 2.89153 hours remaining, 209.742188 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: 920000 594.0435 1818.5926 1735.3798 97.1305 -211986.8296 17946.4624 0.0000 0.0000 34359.5184 -155435.7025 297.9836 -189795.2209 -155345.9482 298.9122 -137.2020 -102.4946 562549.4064 -0.9220 -0.9457 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 ============== 2577.96 LDB: ============== END OF LOAD BALANCING =============== 2577.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2577.96 LDB: ============= START OF LOAD BALANCING ============== 2578.21 LDB: Largest compute 5842 load 0.018199 is 15.3% of average load 0.118946 LDB: Average compute 0.001348 is 1.1% of average load 0.118946 LDB: TIME 2578.22 LOAD: AVG 0.118946 MAX 0.165358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.57 MB LDB: TIME 2578.22 LOAD: AVG 0.118946 MAX 0.165358 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.57 MB LDB: TIME 2578.22 LOAD: AVG 0.118946 MAX 0.165358 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.57 MB LDB: ============== END OF LOAD BALANCING =============== 2578.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2578.22 PRESSURE: 921000 67.5141 89.8088 -51.6832 89.8083 -301.129 112.092 -51.6834 112.092 1.17493 GPRESSURE: 921000 90.8604 73.8792 -51.5477 134.563 -245.696 254.816 -55.8877 46.9555 16.9277 PRESSAVG: 921000 8.01431 28.3395 -21.6823 28.3395 11.2921 1.80783 -21.6823 1.80787 2.60611 GPRESSAVG: 921000 7.84548 28.5759 -22.2552 28.2292 11.2907 1.845 -21.6451 2.11773 2.5377 TIMING: 921000 CPU: 2576.5, 0.00406232/step Wall: 2576.5, 0.00406232/step, 4.60283 hours remaining, 209.492188 MB of memory in use. ENERGY: 921000 613.7373 1759.5810 1773.0700 105.6757 -211992.7250 18176.1834 0.0000 0.0000 34335.6088 -155228.8688 297.7762 -189564.4777 -155135.9894 299.1107 -77.4800 -45.9693 563726.8812 7.3042 7.2246 PRESSURE: 922000 -66.8139 112 72.533 111.999 -284.721 62.7989 72.5333 62.8002 88.4749 GPRESSURE: 922000 -5.94161 142.346 33.4683 16.0123 -278.359 84.1836 80.8534 22.7471 119.677 PRESSAVG: 922000 28.4274 24.8511 2.0223 24.851 -21.1302 -9.4102 2.0223 -9.41019 -15.3158 GPRESSAVG: 922000 28.3781 24.6638 2.0828 24.7481 -21.2052 -9.19031 2.60106 -9.75783 -15.1781 TIMING: 922000 CPU: 2579.07, 0.00256306/step Wall: 2579.07, 0.00256306/step, 2.90338 hours remaining, 209.562500 MB of memory in use. ENERGY: 922000 588.1467 1738.8773 1750.2883 110.5578 -211660.8118 17893.3414 0.0000 0.0000 34645.5623 -154934.0380 300.4643 -189579.6003 -154835.2740 299.7826 -87.6867 -54.8744 560491.2513 -2.6729 -2.6684 PRESSURE: 923000 12.9965 -4.77669 84.6101 -4.77723 214.517 -18.7803 84.6099 -18.7814 46.3557 GPRESSURE: 923000 89.0712 -92.9814 5.00737 14.5708 249.525 -53.1926 76.4538 -123.26 29.0172 PRESSAVG: 923000 0.223988 -6.75301 -7.32472 -6.753 -0.577115 2.57078 -7.32468 2.57072 -15.0224 GPRESSAVG: 923000 0.417348 -6.66869 -7.73889 -6.84457 -0.260957 2.33617 -7.7508 2.83558 -15.1755 TIMING: 923000 CPU: 2581.63, 0.00255841/step Wall: 2581.63, 0.00255841/step, 2.8974 hours remaining, 209.562500 MB of memory in use. ENERGY: 923000 628.4563 1735.3220 1745.7650 91.7733 -212182.7621 18383.4303 0.0000 0.0000 34465.5857 -155132.4296 298.9034 -189598.0153 -155028.1141 300.0912 91.2898 122.5380 561341.2715 -5.1252 -5.0064 PRESSURE: 924000 75.6115 -60.1017 11.0547 -60.1024 -5.94553 -94.5578 11.0539 -94.5583 -315.86 GPRESSURE: 924000 139.79 -40.723 -37.7446 -46.7042 1.93605 -45.5802 82.0156 -187.49 -284.907 PRESSAVG: 924000 -3.72567 -11.9188 -20.1502 -11.9188 30.4743 -21.5896 -20.1501 -21.5897 0.0943259 GPRESSAVG: 924000 -3.64369 -11.6671 -20.0376 -11.9863 30.2221 -21.007 -19.9819 -22.3073 0.182248 TIMING: 924000 CPU: 2584.19, 0.00256046/step Wall: 2584.19, 0.00256046/step, 2.89901 hours remaining, 209.562500 MB of memory in use. ENERGY: 924000 602.7785 1719.7459 1762.1339 108.4143 -212042.3741 18054.7303 0.0000 0.0000 34614.3451 -155180.2261 300.1936 -189794.5712 -155092.5776 300.0798 -82.0648 -47.7269 562335.4873 8.9477 8.9202 LDB: ============= START OF LOAD BALANCING ============== 2588.21 LDB: ============== END OF LOAD BALANCING =============== 2588.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2588.21 LDB: ============= START OF LOAD BALANCING ============== 2588.47 LDB: Largest compute 5842 load 0.019634 is 16.5% of average load 0.118994 LDB: Average compute 0.001337 is 1.1% of average load 0.118994 LDB: TIME 2588.47 LOAD: AVG 0.118994 MAX 0.166613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.371 MB LDB: TIME 2588.47 LOAD: AVG 0.118994 MAX 0.166613 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.426 MB LDB: TIME 2588.47 LOAD: AVG 0.118994 MAX 0.166613 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.426 MB LDB: ============== END OF LOAD BALANCING =============== 2588.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2588.48 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: 925000 -343.252 107.025 8.08386 107.024 -397.823 -93.0613 8.08262 -93.0616 -158.113 GPRESSURE: 925000 -304.042 165.916 -48.2569 13.2647 -343.361 -9.63364 21.9779 -78.6035 -135.25 PRESSAVG: 925000 2.25485 -9.35632 19.283 -9.35633 -8.3184 -22.0776 19.283 -22.0776 4.86447 GPRESSAVG: 925000 1.78945 -10.0471 19.3981 -8.8272 -8.19134 -22.7373 19.1721 -21.6213 4.87959 TIMING: 925000 CPU: 2586.95, 0.0027644/step Wall: 2586.95, 0.0027644/step, 3.12915 hours remaining, 209.875000 MB of memory in use. ENERGY: 925000 641.8564 1753.3322 1761.9158 112.5477 -212176.9732 17890.3479 0.0000 0.0000 34289.1921 -155727.7810 297.3737 -190016.9731 -155636.3986 299.0369 -299.7294 -260.8843 560702.2451 -0.3997 -0.5074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 925000 PRESSURE: 926000 -16.7619 16.374 113.093 16.3744 25.0156 -31.1659 113.092 -31.1673 61.0421 GPRESSURE: 926000 -22.8178 72.7034 178.009 -38.3022 117.365 29.7794 -1.97925 -42.2695 65.8011 PRESSAVG: 926000 3.86327 -5.90766 18.9143 -5.90769 5.32507 14.2632 18.9142 14.2631 -1.66386 GPRESSAVG: 926000 4.1471 -5.4793 18.5227 -6.5939 5.09558 14.5387 18.9482 14.4557 -1.77912 TIMING: 926000 CPU: 2589.52, 0.00256797/step Wall: 2589.52, 0.00256797/step, 2.90608 hours remaining, 209.875000 MB of memory in use. ENERGY: 926000 614.2117 1773.1499 1746.0438 100.7560 -212638.0308 18382.8213 0.0000 0.0000 34438.9556 -155582.0925 298.6725 -190021.0482 -155490.4050 298.3144 23.0986 53.4492 561872.8302 2.5082 2.4878 PRESSURE: 927000 -279.066 0.438266 -38.2418 0.438536 -47.5411 73.9932 -38.2419 73.9921 -266.963 GPRESSURE: 927000 -260.917 50.5389 -29.2703 -13.0859 -49.5438 123.816 -9.16581 -55.837 -189.431 PRESSAVG: 927000 -14.4271 -15.7823 13.5525 -15.7823 75.9241 8.31564 13.5525 8.31563 -74.8083 GPRESSAVG: 927000 -14.5182 -15.7869 14.2889 -15.2636 75.9511 8.23292 13.6356 7.81465 -74.7584 TIMING: 927000 CPU: 2592.08, 0.00256278/step Wall: 2592.08, 0.00256278/step, 2.89951 hours remaining, 209.875000 MB of memory in use. ENERGY: 927000 586.5749 1772.3573 1741.3001 108.9791 -212159.6803 17998.5137 0.0000 0.0000 34387.6740 -155564.2813 298.2277 -189951.9553 -155464.1364 299.1943 -197.8565 -166.6305 563391.2007 -4.4371 -4.4418 PRESSURE: 928000 -189.803 -147.38 14.4905 -147.38 -105.238 127.453 14.4903 127.454 38.1183 GPRESSURE: 928000 -178.788 -166.87 -61.5927 -179.373 -65.0335 199.935 45.7776 74.3794 94.5148 PRESSAVG: 928000 -8.77216 4.59918 -21.583 4.5992 36.2196 20.0088 -21.583 20.0087 -21.5152 GPRESSAVG: 928000 -8.81069 5.05314 -22.2093 4.27596 36.1849 20.1873 -21.7862 20.2146 -21.4539 TIMING: 928000 CPU: 2594.64, 0.00256033/step Wall: 2594.64, 0.00256033/step, 2.89602 hours remaining, 209.875000 MB of memory in use. ENERGY: 928000 617.7596 1781.8309 1726.4407 113.6689 -212816.2087 18477.5492 0.0000 0.0000 34318.8005 -155780.1590 297.6304 -190098.9594 -155684.4614 298.3592 -85.6408 -49.7689 562113.7351 1.9774 1.9735 LDB: ============= START OF LOAD BALANCING ============== 2598.67 LDB: ============== END OF LOAD BALANCING =============== 2598.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2598.67 LDB: ============= START OF LOAD BALANCING ============== 2598.93 LDB: Largest compute 5842 load 0.019163 is 16.1% of average load 0.119020 LDB: Average compute 0.001345 is 1.1% of average load 0.119020 LDB: TIME 2598.93 LOAD: AVG 0.11902 MAX 0.168092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.375 MB LDB: TIME 2598.93 LOAD: AVG 0.11902 MAX 0.168092 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.445 MB LDB: TIME 2598.93 LOAD: AVG 0.11902 MAX 0.168092 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.445 MB LDB: ============== END OF LOAD BALANCING =============== 2598.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2598.94 PRESSURE: 929000 -91.2886 -36.3404 -99.4158 -36.3407 3.56544 147.445 -99.4154 147.445 -135.507 GPRESSURE: 929000 -53.7293 33.3537 -140.267 -60.6353 54.1883 127.206 -42.6021 174.845 -122.459 PRESSAVG: 929000 41.4329 -25.6947 -10.104 -25.6947 -8.41954 11.3285 -10.104 11.3286 -30.9493 GPRESSAVG: 929000 41.4723 -25.7282 -9.90854 -25.4101 -8.44176 10.8951 -10.2936 11.1198 -30.8995 TIMING: 929000 CPU: 2597.22, 0.00257421/step Wall: 2597.22, 0.00257421/step, 2.911 hours remaining, 209.664062 MB of memory in use. ENERGY: 929000 616.0184 1765.3488 1724.2500 98.4213 -212374.7355 18149.8653 0.0000 0.0000 34442.0244 -155578.8073 298.6991 -190020.8317 -155493.9105 298.2934 -74.4099 -40.6666 561190.5702 0.6880 0.7103 PRESSURE: 930000 -260.543 -64.705 97.9732 -64.7047 -266.138 -38.6893 97.9734 -38.6911 -81.8952 GPRESSURE: 930000 -225.704 -90.7503 69.7589 -84.3892 -286.673 -59.4902 18.0392 -38.6732 10.5215 PRESSAVG: 930000 -17.9284 -6.45712 -30.0571 -6.45713 36.7147 -12.8081 -30.0571 -12.808 -9.67095 GPRESSAVG: 930000 -18.1362 -6.15822 -30.1684 -6.61213 36.6602 -12.7295 -30.1809 -12.655 -9.41274 TIMING: 930000 CPU: 2599.78, 0.00256033/step Wall: 2599.78, 0.00256033/step, 2.8946 hours remaining, 209.867188 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: 930000 634.6739 1793.8113 1735.6138 90.9058 -212184.4774 18016.9878 0.0000 0.0000 34537.3155 -155375.1694 299.5255 -189912.4849 -155288.1352 298.7703 -202.8590 -167.2851 562396.8823 3.0384 3.0371 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 -126.386 43.2131 38.8273 43.2133 -272.242 43.6309 38.8261 43.6304 31.2837 GPRESSURE: 931000 -63.6801 31.4231 38.153 70.4708 -269.815 -24.076 96.6696 31.1127 64.1187 PRESSAVG: 931000 -3.65784 22.754 6.09534 22.754 12.5222 -32.3727 6.09538 -32.3728 -2.47121 GPRESSAVG: 931000 -3.69919 22.4061 6.13689 23.0353 12.7037 -32.0224 6.54219 -32.2562 -2.48085 TIMING: 931000 CPU: 2602.44, 0.00266745/step Wall: 2602.44, 0.00266745/step, 3.01496 hours remaining, 209.867188 MB of memory in use. ENERGY: 931000 629.5468 1852.5842 1749.4742 99.8699 -212573.9615 18218.6750 0.0000 0.0000 34424.2505 -155599.5609 298.5450 -190023.8114 -155502.3924 298.9961 -122.4481 -89.7921 560904.1543 2.1310 2.1745 PRESSURE: 932000 -366.981 70.3934 -75.4468 70.3923 -260.316 13.7917 -75.4473 13.792 -125.282 GPRESSURE: 932000 -370.56 87.6347 -68.2773 142.486 -204.159 52.7734 -15.9942 -0.652072 -80.2013 PRESSAVG: 932000 -53.5321 8.83513 41.6956 8.83512 -2.01031 -12.8739 41.6956 -12.8739 51.1541 GPRESSAVG: 932000 -53.4872 8.61552 41.7114 8.5558 -2.22467 -12.9368 41.3431 -13.118 51.3057 TIMING: 932000 CPU: 2605, 0.00255776/step Wall: 2605, 0.00255776/step, 2.89027 hours remaining, 209.867188 MB of memory in use. ENERGY: 932000 629.8392 1728.6245 1749.7709 100.1498 -212387.8602 18142.6934 0.0000 0.0000 34342.2005 -155694.5818 297.8334 -190036.7823 -155606.2337 298.8535 -250.8598 -218.3066 562590.5054 -1.4628 -1.4687 LDB: ============= START OF LOAD BALANCING ============== 2609.03 LDB: ============== END OF LOAD BALANCING =============== 2609.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2609.03 LDB: ============= START OF LOAD BALANCING ============== 2609.29 LDB: Largest compute 5842 load 0.017480 is 14.7% of average load 0.119011 LDB: Average compute 0.001341 is 1.1% of average load 0.119011 LDB: TIME 2609.29 LOAD: AVG 0.119011 MAX 0.164828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.215 MB LDB: TIME 2609.29 LOAD: AVG 0.119011 MAX 0.164828 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.215 MB LDB: TIME 2609.29 LOAD: AVG 0.119011 MAX 0.164828 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2609.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2609.3 PRESSURE: 933000 -150.364 -178.026 -113.092 -178.026 -48.0193 -44.526 -113.092 -44.5272 -288.584 GPRESSURE: 933000 -154.334 -103.221 -176.241 -144.838 -4.13606 -3.77426 -104.916 -67.2904 -202.242 PRESSAVG: 933000 -3.71452 6.43367 -24.6025 6.43365 -26.8811 -12.1995 -24.6024 -12.1996 12.9932 GPRESSAVG: 933000 -3.69047 7.24682 -24.8501 6.48513 -26.7665 -12.2371 -23.8009 -12.4554 12.6151 TIMING: 933000 CPU: 2607.57, 0.00257083/step Wall: 2607.57, 0.00257083/step, 2.90432 hours remaining, 209.089844 MB of memory in use. ENERGY: 933000 608.3419 1794.9177 1753.0633 86.8203 -211876.2038 17887.3092 0.0000 0.0000 34345.6512 -155400.1002 297.8633 -189745.7514 -155302.0621 298.4674 -162.3223 -120.2372 561252.0544 -5.8675 -5.9473 PRESSURE: 934000 -39.6029 37.8758 76.2722 37.877 56.56 -165.496 76.2729 -165.496 37.7335 GPRESSURE: 934000 7.60499 84.6528 70.5489 -49.3197 101.074 -82.3251 4.24635 -164.946 53.3708 PRESSAVG: 934000 17.8356 -1.68063 12.4286 -1.68064 -0.0406101 -55.8155 12.4286 -55.8155 -24.8363 GPRESSAVG: 934000 17.4815 -1.71662 12.6925 -1.88606 0.251151 -56.1293 12.1473 -55.3443 -24.7982 TIMING: 934000 CPU: 2610.14, 0.00256245/step Wall: 2610.14, 0.00256245/step, 2.89415 hours remaining, 209.089844 MB of memory in use. ENERGY: 934000 585.1332 1786.6318 1738.9158 105.4769 -212241.9921 18134.8171 0.0000 0.0000 34641.4800 -155249.5373 300.4289 -189891.0173 -155160.3131 299.1642 18.2302 54.0167 560614.2864 -2.3471 -2.3552 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 935000 WRITING COORDINATES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 935000 -51.7012 94.4779 -44.118 94.4779 -228.492 26.3649 -44.119 26.3659 -189.063 GPRESSURE: 935000 -6.51006 153.332 -26.5538 155.143 -173.381 -32.3214 -19.0153 -0.379776 -197.108 PRESSAVG: 935000 -14.0759 -34.2055 43.912 -34.2056 17.6201 22.5595 43.912 22.5595 -2.66253 GPRESSAVG: 935000 -13.6422 -34.0585 43.8603 -33.9542 17.1859 22.2827 43.6233 22.5028 -2.39099 TIMING: 935000 CPU: 2613.01, 0.00287716/step Wall: 2613.01, 0.00287716/step, 3.24879 hours remaining, 209.218750 MB of memory in use. ENERGY: 935000 598.5842 1786.2804 1752.5440 102.1664 -211939.6898 17910.4732 0.0000 0.0000 34399.7648 -155389.8768 298.3326 -189789.6415 -155294.0377 299.5137 -156.4188 -125.6663 562428.6973 0.2939 0.3842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 935000 PRESSURE: 936000 25.8829 -15.2303 44.1599 -15.2299 -163.719 4.47826 44.1606 4.47769 -75.702 GPRESSURE: 936000 35.3342 -54.6982 165.251 -71.6799 -91.3121 -53.098 -17.0275 -66.8079 -59.7079 PRESSAVG: 936000 18.6015 7.49424 24.4938 7.49425 -18.0981 -3.58846 24.4938 -3.58843 -23.2347 GPRESSAVG: 936000 18.5847 7.0829 24.3517 7.62316 -17.8809 -3.25731 24.8022 -3.89407 -23.4721 TIMING: 936000 CPU: 2615.74, 0.00272261/step Wall: 2615.74, 0.00272261/step, 3.07353 hours remaining, 209.218750 MB of memory in use. ENERGY: 936000 596.8092 1778.8199 1729.0251 97.7947 -212400.9773 18202.5889 0.0000 0.0000 34592.9750 -155402.9645 300.0082 -189995.9395 -155313.4805 298.9531 -71.1795 -38.5619 562303.4095 -7.5771 -7.5894 LDB: ============= START OF LOAD BALANCING ============== 2619.76 LDB: ============== END OF LOAD BALANCING =============== 2619.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2619.76 LDB: ============= START OF LOAD BALANCING ============== 2620.02 LDB: Largest compute 5842 load 0.018785 is 15.8% of average load 0.119031 LDB: Average compute 0.001346 is 1.1% of average load 0.119031 LDB: TIME 2620.02 LOAD: AVG 0.119031 MAX 0.166449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.012 MB LDB: TIME 2620.02 LOAD: AVG 0.119031 MAX 0.166449 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: TIME 2620.02 LOAD: AVG 0.119031 MAX 0.166449 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2620.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2620.03 PRESSURE: 937000 -366.234 72.3168 85.8159 72.3173 157.468 -87.0745 85.8167 -87.0738 0.0502599 GPRESSURE: 937000 -311.223 28.5298 86.2928 85.0335 179.727 -50.4917 92.0327 -131.521 23.8568 PRESSAVG: 937000 17.0013 11.6172 32.313 11.6172 7.15633 13.3824 32.313 13.3824 7.2428 GPRESSAVG: 937000 17.3404 11.9846 32.2085 11.4154 7.08877 13.7706 32.3644 12.996 7.25364 TIMING: 937000 CPU: 2618.3, 0.00256911/step Wall: 2618.3, 0.00256911/step, 2.89953 hours remaining, 208.312500 MB of memory in use. ENERGY: 937000 619.1838 1769.1980 1751.1747 100.8234 -212196.9645 18134.5612 0.0000 0.0000 34452.1604 -155369.8630 298.7870 -189822.0234 -155277.3147 298.7479 -69.5719 -35.8797 560359.9659 10.4668 10.5609 PRESSURE: 938000 -195.274 128.45 94.7509 128.45 -187.289 -86.2256 94.7496 -86.2256 -90.6544 GPRESSURE: 938000 -139.53 53.6182 62.2951 150.107 -130.699 7.51319 117.276 -67.1587 -94.2594 PRESSAVG: 938000 17.4137 12.2686 2.11577 12.2686 -24.6235 10.7719 2.11577 10.7719 26.0688 GPRESSAVG: 938000 17.2467 12.0301 2.66091 12.3158 -24.8006 10.7895 1.83068 10.6491 26.173 TIMING: 938000 CPU: 2620.85, 0.0025505/step Wall: 2620.85, 0.0025505/step, 2.87781 hours remaining, 208.312500 MB of memory in use. ENERGY: 938000 591.8803 1776.0322 1767.8443 93.3091 -211702.2688 17882.3148 0.0000 0.0000 34372.7539 -155218.1342 298.0983 -189590.8881 -155130.6941 299.3399 -157.7390 -121.4963 562947.3818 6.2863 6.2064 PRESSURE: 939000 -15.392 -128.207 -38.4214 -128.207 165.115 -107.209 -38.4223 -107.209 -37.5556 GPRESSURE: 939000 30.024 -157.45 -107.499 -85.6182 160.717 -122.492 94.9149 31.1597 17.3097 PRESSAVG: 939000 12.3221 -36.7204 3.46428 -36.7204 -25.9027 2.12059 3.4643 2.12058 23.529 GPRESSAVG: 939000 12.3173 -36.7232 3.64679 -36.3703 -25.7292 1.65425 3.86277 2.55051 23.3369 TIMING: 939000 CPU: 2623.41, 0.00255319/step Wall: 2623.41, 0.00255319/step, 2.88014 hours remaining, 208.312500 MB of memory in use. ENERGY: 939000 619.4293 1735.7877 1749.3540 98.2334 -212396.8954 18351.5133 0.0000 0.0000 34400.2915 -155442.2861 298.3372 -189842.5776 -155352.3599 299.1955 37.3892 69.3501 560651.5345 3.3161 3.3083 PRESSURE: 940000 -276.033 141.408 -36.3093 141.407 -105.063 38.768 -36.3103 38.7687 -12.1697 GPRESSURE: 940000 -239.626 115.358 56.1129 232.345 -62.0999 -7.71874 -44.0911 12.1182 21.8384 PRESSAVG: 940000 -17.7922 39.6376 -26.333 39.6376 25.3539 0.119281 -26.333 0.119351 5.33631 GPRESSAVG: 940000 -17.8974 39.6717 -26.619 39.6218 25.2438 0.47568 -26.5307 -0.123311 5.51217 TIMING: 940000 CPU: 2625.97, 0.00255746/step Wall: 2625.97, 0.00255746/step, 2.88425 hours remaining, 208.312500 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: 940000 578.6112 1808.9680 1757.1136 101.0481 -212177.9735 18129.6841 0.0000 0.0000 34461.8477 -155340.7008 298.8710 -189802.5485 -155252.3376 298.9975 -131.0886 -93.2958 562158.7154 4.2993 4.2862 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 940000 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 LDB: ============= START OF LOAD BALANCING ============== 2630.29 LDB: ============== END OF LOAD BALANCING =============== 2630.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2630.29 LDB: ============= START OF LOAD BALANCING ============== 2630.55 LDB: Largest compute 5842 load 0.017452 is 14.7% of average load 0.118959 LDB: Average compute 0.001349 is 1.1% of average load 0.118959 LDB: TIME 2630.55 LOAD: AVG 0.118959 MAX 0.164958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.594 MB LDB: TIME 2630.55 LOAD: AVG 0.118959 MAX 0.164958 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.664 MB LDB: TIME 2630.55 LOAD: AVG 0.118959 MAX 0.164958 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.664 MB LDB: ============== END OF LOAD BALANCING =============== 2630.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2630.56 PRESSURE: 941000 -88.5909 114.84 13.1881 114.84 158.091 74.8975 13.1877 74.8962 119.456 GPRESSURE: 941000 -92.0054 146.056 -37.7698 95.5091 148.721 110.736 25.7316 67.8317 231.625 PRESSAVG: 941000 -45.6869 6.03026 -15.3022 6.03024 5.84414 -51.6269 -15.3022 -51.6269 41.0524 GPRESSAVG: 941000 -45.7234 6.15414 -14.8147 5.89487 5.90021 -51.2275 -15.6507 -51.5494 41.0388 TIMING: 941000 CPU: 2628.83, 0.00286911/step Wall: 2628.83, 0.00286911/step, 3.23492 hours remaining, 209.273438 MB of memory in use. ENERGY: 941000 594.0319 1755.2172 1759.0140 114.8084 -212630.2929 18262.4607 0.0000 0.0000 34318.7557 -155826.0050 297.6300 -190144.7607 -155730.9802 298.9133 62.9855 96.1135 560261.1563 0.4032 0.4052 PRESSURE: 942000 -422.801 -159.467 -100.037 -159.467 -76.9677 125.329 -100.037 125.33 -85.6873 GPRESSURE: 942000 -361.909 -107.669 -51.5668 -128.902 -7.67376 115.118 8.53793 105.986 -113.586 PRESSAVG: 942000 7.578 12.1678 4.16974 12.1678 13.5313 50.3047 4.16976 50.3047 -15.5302 GPRESSAVG: 942000 7.65148 12.0657 4.07722 11.8764 13.8346 49.8859 4.34276 50.6991 -15.4891 TIMING: 942000 CPU: 2631.4, 0.0025654/step Wall: 2631.4, 0.0025654/step, 2.89178 hours remaining, 209.273438 MB of memory in use. ENERGY: 942000 601.2792 1730.4957 1731.7089 106.5980 -212716.0268 18263.7470 0.0000 0.0000 34567.0574 -155715.1406 299.7834 -190282.1980 -155621.5565 297.9565 -195.1520 -161.0565 562612.8261 1.8597 1.9990 PRESSURE: 943000 137.891 35.8003 32.9923 35.7996 -81.8423 64.3675 32.9912 64.3665 -141.722 GPRESSURE: 943000 180.533 -43.0703 4.05417 86.3137 -27.2169 -1.23971 15.1719 -2.97609 -127.248 PRESSAVG: 943000 -1.6523 -28.8368 6.75453 -28.8368 31.2498 15.7215 6.75451 15.7215 -18.8556 GPRESSAVG: 943000 -1.65053 -28.6937 6.54855 -28.2737 31.154 16.044 7.05784 15.4054 -18.9688 TIMING: 943000 CPU: 2633.96, 0.00255913/step Wall: 2633.96, 0.00255913/step, 2.884 hours remaining, 209.273438 MB of memory in use. ENERGY: 943000 633.2116 1828.2470 1764.0030 107.2013 -212618.8032 18215.2093 0.0000 0.0000 34638.6399 -155432.2911 300.4042 -190070.9310 -155341.0921 299.0251 -28.5575 8.6895 561547.3696 3.5806 3.5115 PRESSURE: 944000 173.622 52.326 30.9063 52.3265 183.969 29.4205 30.9067 29.4205 -9.34783 GPRESSURE: 944000 139.253 9.17484 -8.14652 96.322 253.429 -64.9841 58.8994 53.6153 48.8839 PRESSAVG: 944000 2.37001 11.338 -26.1043 11.338 -5.85026 14.2415 -26.1043 14.2415 14.8895 GPRESSAVG: 944000 2.75173 11.3433 -25.8158 10.6355 -6.12278 13.9438 -26.7615 14.2831 14.7993 TIMING: 944000 CPU: 2636.52, 0.00256033/step Wall: 2636.52, 0.00256033/step, 2.88464 hours remaining, 209.273438 MB of memory in use. ENERGY: 944000 611.7416 1789.2432 1729.2106 100.9645 -212928.6605 18571.0867 0.0000 0.0000 34502.0735 -155624.3404 299.2199 -190126.4139 -155530.7389 298.9659 116.0811 147.1889 560603.3987 3.8031 3.8094 LDB: ============= START OF LOAD BALANCING ============== 2640.54 LDB: ============== END OF LOAD BALANCING =============== 2640.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2640.55 LDB: ============= START OF LOAD BALANCING ============== 2640.8 LDB: Largest compute 5842 load 0.017261 is 14.5% of average load 0.119110 LDB: Average compute 0.001345 is 1.1% of average load 0.119110 LDB: TIME 2640.81 LOAD: AVG 0.11911 MAX 0.166653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.062 MB LDB: TIME 2640.81 LOAD: AVG 0.11911 MAX 0.166653 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.062 MB LDB: TIME 2640.81 LOAD: AVG 0.11911 MAX 0.166653 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2640.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2640.81 PRESSURE: 945000 10.0271 84.3656 -64.4743 84.3653 -48.66 -43.7962 -64.475 -43.7967 -142.242 GPRESSURE: 945000 65.3358 93.6596 -56.1451 -2.51572 -53.7452 -13.2355 -95.4797 -12.9445 -90.7785 PRESSAVG: 945000 32.6363 -14.1941 8.22923 -14.1941 -11.8272 30.4533 8.22924 30.4533 -23.3216 GPRESSAVG: 945000 32.3982 -14.0461 8.21258 -14.0823 -11.6041 30.4948 8.53334 29.9293 -23.32 TIMING: 945000 CPU: 2639.1, 0.00257675/step Wall: 2639.1, 0.00257675/step, 2.90242 hours remaining, 208.187500 MB of memory in use. ENERGY: 945000 594.8421 1768.4743 1747.1170 103.9324 -212502.0230 18250.9738 0.0000 0.0000 34437.5291 -155599.1543 298.6601 -190036.6834 -155506.8883 298.8718 -60.2915 -26.3960 561462.5566 -0.8375 -0.8420 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 78.2483 158.024 26.1324 158.024 64.1044 -34.0495 26.1324 -34.0491 -136.086 GPRESSURE: 946000 95.5973 170.335 33.5154 149.171 127.626 15.5176 5.12722 -1.50993 -119.339 PRESSAVG: 946000 0.975239 10.8761 7.89292 10.8761 4.08332 -7.55758 7.89296 -7.55758 -3.99481 GPRESSAVG: 946000 1.11438 10.5927 8.3179 11.5889 4.10014 -7.89664 8.03075 -7.34526 -4.00856 TIMING: 946000 CPU: 2641.67, 0.00257509/step Wall: 2641.67, 0.00257509/step, 2.89984 hours remaining, 208.390625 MB of memory in use. ENERGY: 946000 608.9541 1817.8685 1727.3248 104.1169 -212638.5862 18298.5658 0.0000 0.0000 34610.8393 -155470.9167 300.1631 -190081.7560 -155372.2563 299.1358 2.0890 34.6279 562607.9321 0.3546 0.4020 PRESSURE: 947000 252.397 162.094 14.2393 162.096 250.864 -50.3413 14.2396 -50.3406 489.401 GPRESSURE: 947000 281.48 136.471 96.6505 133.121 261.086 -39.6195 -109.34 -25.5094 548.299 PRESSAVG: 947000 10.6262 7.88508 -1.67998 7.88508 -43.4807 42.3344 -1.67996 42.3344 34.1757 GPRESSAVG: 947000 10.5945 7.65233 -1.98965 7.69951 -43.8262 42.6351 -1.44134 42.1018 34.4494 TIMING: 947000 CPU: 2644.23, 0.0025571/step Wall: 2644.23, 0.0025571/step, 2.87887 hours remaining, 208.390625 MB of memory in use. ENERGY: 947000 581.1589 1791.4617 1732.0055 93.6043 -213217.1234 18907.3117 0.0000 0.0000 34288.5576 -155823.0236 297.3682 -190111.5812 -155733.2820 298.4609 330.8871 363.6218 561988.3124 0.4404 0.4059 PRESSURE: 948000 -226.627 12.1534 -31.6126 12.1545 171.06 61.7298 -31.6125 61.7319 33.745 GPRESSURE: 948000 -122.838 106.616 -70.0161 4.26968 162.752 125.68 -31.3944 40.7912 31.6268 PRESSAVG: 948000 1.09776 17.9598 1.03995 17.9598 -34.4931 -12.5838 1.03996 -12.5838 30.8695 GPRESSAVG: 948000 0.875126 18.3613 1.33829 17.982 -34.2764 -12.5244 0.731963 -12.6904 30.7125 TIMING: 948000 CPU: 2646.78, 0.00255438/step Wall: 2646.78, 0.00255438/step, 2.87509 hours remaining, 208.390625 MB of memory in use. ENERGY: 948000 580.9292 1749.8429 1729.8111 98.5976 -212702.8233 18491.4273 0.0000 0.0000 34289.3497 -155762.8655 297.3750 -190052.2152 -155670.9490 298.2515 -7.2739 23.8469 561391.2593 -0.8420 -0.8963 LDB: ============= START OF LOAD BALANCING ============== 2650.81 LDB: ============== END OF LOAD BALANCING =============== 2650.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2650.81 LDB: ============= START OF LOAD BALANCING ============== 2651.07 LDB: Largest compute 5842 load 0.017683 is 14.9% of average load 0.119008 LDB: Average compute 0.001340 is 1.1% of average load 0.119008 LDB: TIME 2651.07 LOAD: AVG 0.119008 MAX 0.164841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.348 MB LDB: TIME 2651.07 LOAD: AVG 0.119008 MAX 0.164841 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.551 MB LDB: TIME 2651.07 LOAD: AVG 0.119008 MAX 0.164841 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2651.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2651.08 PRESSURE: 949000 139.849 198.459 -16.6421 198.461 47.1908 42.1104 -16.6413 42.11 31.3427 GPRESSURE: 949000 183.884 202.72 58.6424 224.679 31.8645 20.7357 -87.2834 99.5393 101.492 PRESSAVG: 949000 35.8457 4.16752 -7.83163 4.16752 -23.1534 6.66861 -7.8316 6.66865 6.96089 GPRESSAVG: 949000 36.1261 4.51729 -7.98221 4.02683 -23.264 6.24353 -8.01626 7.34612 7.02734 TIMING: 949000 CPU: 2649.37, 0.0025825/step Wall: 2649.37, 0.0025825/step, 2.90603 hours remaining, 208.460938 MB of memory in use. ENERGY: 949000 607.1339 1837.4001 1766.2616 94.8934 -212791.8278 18551.3507 0.0000 0.0000 34381.7007 -155553.0874 298.1759 -189934.7881 -155454.9939 298.1730 72.7942 105.7469 560192.0390 6.5511 6.6298 PRESSURE: 950000 -190.234 68.1436 -81.358 68.1437 141.747 126.046 -81.3577 126.044 -90.3727 GPRESSURE: 950000 -118.16 35.3347 -120.46 56.9256 185.098 174.421 -81.7623 114.755 -104.692 PRESSAVG: 950000 -11.5733 25.836 -0.168059 25.836 20.0889 1.05239 -0.168089 1.05246 -6.38787 GPRESSAVG: 950000 -11.3789 25.5043 -0.0301348 25.536 20.1294 1.23762 -0.458714 0.6822 -6.49655 TIMING: 950000 CPU: 2651.93, 0.00256799/step Wall: 2651.93, 0.00256799/step, 2.88899 hours remaining, 208.531250 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: 950000 589.3194 1716.0382 1732.1469 115.6068 -212343.7357 18127.2358 0.0000 0.0000 34441.0102 -155622.3784 298.6903 -190063.3886 -155524.1903 298.6683 -46.2866 -12.5845 561188.6729 0.7092 0.7513 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 950000 WRITING VELOCITIES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 950000 WRITING COORDINATES TO RESTART FILE AT STEP 950000 FINISHED WRITING RESTART COORDINATES PRESSURE: 951000 126.902 9.89312 13.5505 9.89289 -6.19415 -13.7584 13.5511 -13.7596 -348.616 GPRESSURE: 951000 150.136 50.2901 -10.2047 30.3221 26.7377 -20.394 34.9426 89.1963 -300.901 PRESSAVG: 951000 14.7281 3.71777 -15.1323 3.71775 -7.45928 6.15192 -15.1323 6.15193 -5.45421 GPRESSAVG: 951000 14.6135 3.74831 -15.4462 3.5726 -7.43501 6.05759 -15.0005 5.82721 -5.49785 TIMING: 951000 CPU: 2654.51, 0.00257596/step Wall: 2654.51, 0.00257596/step, 2.89724 hours remaining, 208.531250 MB of memory in use. ENERGY: 951000 664.6953 1756.6427 1716.4536 106.8056 -212377.3878 18175.9773 0.0000 0.0000 34643.1809 -155313.6325 300.4436 -189956.8134 -155221.1467 299.1967 -75.9693 -41.3423 561449.4587 0.6049 0.5602 PRESSURE: 952000 66.1109 135.66 107.482 135.661 149.801 30.7065 107.483 30.7057 -64.875 GPRESSURE: 952000 113.035 19.7252 184.351 184.868 238.163 13.4462 55.4101 4.69484 -92.0105 PRESSAVG: 952000 7.0002 24.3393 -11.2093 24.3393 7.5827 -22.1793 -11.2094 -22.1793 0.651326 GPRESSAVG: 952000 7.05469 24.4732 -10.9072 24.4383 7.65226 -21.8843 -11.7759 -22.4903 0.442173 TIMING: 952000 CPU: 2657.06, 0.00255035/step Wall: 2657.06, 0.00255035/step, 2.86773 hours remaining, 208.531250 MB of memory in use. ENERGY: 952000 643.4873 1735.0840 1734.1356 101.3699 -212551.0317 18438.0975 0.0000 0.0000 34591.5840 -155307.2733 299.9962 -189898.8573 -155210.4081 299.1530 50.3457 86.3959 561989.6795 5.0781 5.0497 LDB: ============= START OF LOAD BALANCING ============== 2661.08 LDB: ============== END OF LOAD BALANCING =============== 2661.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2661.08 LDB: ============= START OF LOAD BALANCING ============== 2661.34 LDB: Largest compute 5842 load 0.019277 is 16.2% of average load 0.119003 LDB: Average compute 0.001344 is 1.1% of average load 0.119003 LDB: TIME 2661.34 LOAD: AVG 0.119003 MAX 0.162438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.73 MB LDB: TIME 2661.35 LOAD: AVG 0.119003 MAX 0.162438 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.938 MB LDB: TIME 2661.35 LOAD: AVG 0.119003 MAX 0.162438 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.938 MB LDB: ============== END OF LOAD BALANCING =============== 2661.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2661.35 PRESSURE: 953000 207.553 -43.165 -168.938 -43.1658 29.4893 -30.8945 -168.938 -30.8937 45.4266 GPRESSURE: 953000 258.963 13.3823 -205.322 -19.7504 25.119 -100.725 -39.8781 -0.596176 95.3414 PRESSAVG: 953000 -24.2647 54.9498 7.54345 54.9498 23.4737 1.40566 7.54344 1.40563 6.74567 GPRESSAVG: 953000 -24.2108 54.8409 7.5339 55.0647 23.4509 0.985598 7.69864 1.63888 6.5478 TIMING: 953000 CPU: 2659.64, 0.00257737/step Wall: 2659.64, 0.00257737/step, 2.8974 hours remaining, 208.242188 MB of memory in use. ENERGY: 953000 624.0230 1806.1167 1727.8918 101.2878 -212415.3355 18581.1312 0.0000 0.0000 34338.3835 -155236.5017 297.8003 -189574.8851 -155145.1275 299.4464 94.1564 126.4745 562728.8184 1.9849 1.9293 PRESSURE: 954000 363.531 51.6995 -73.2085 51.6988 63.0326 -88.1687 -73.2083 -88.1666 -24.0396 GPRESSURE: 954000 385.737 54.6912 -38.4594 -53.753 90.1944 -188.711 -30.3476 -39.6334 16.5973 PRESSAVG: 954000 -13.4726 -3.76131 -13.6098 -3.76132 -0.679798 -3.00047 -13.6098 -3.00045 2.46513 GPRESSAVG: 954000 -13.7928 -3.87001 -13.8062 -3.76554 -0.626355 -3.25297 -13.145 -3.14138 2.59746 TIMING: 954000 CPU: 2662.2, 0.00256293/step Wall: 2662.2, 0.00256293/step, 2.88045 hours remaining, 208.242188 MB of memory in use. ENERGY: 954000 596.4192 1784.5570 1747.0443 105.4889 -212312.6611 18476.8240 0.0000 0.0000 34468.8710 -155133.4567 298.9319 -189602.3277 -155044.3691 299.0657 134.1747 164.1761 561031.0439 -3.8957 -3.9406 PRESSURE: 955000 -173.833 36.4925 151.644 36.4915 12.7385 187.147 151.645 187.147 -121.377 GPRESSURE: 955000 -161.881 16.0384 175.996 -29.5043 55.5839 130.704 110.853 244.293 -86.203 PRESSAVG: 955000 9.35808 -11.5211 2.22633 -11.5212 33.459 -18.4622 2.22631 -18.4622 -27.8524 GPRESSAVG: 955000 9.56084 -11.0217 1.95631 -11.6831 33.3975 -18.3245 2.08098 -18.1796 -28.0868 TIMING: 955000 CPU: 2664.77, 0.00256524/step Wall: 2664.77, 0.00256524/step, 2.88233 hours remaining, 208.242188 MB of memory in use. ENERGY: 955000 615.2240 1766.7261 1715.7417 94.7645 -211658.8125 17877.8735 0.0000 0.0000 34747.8683 -154840.6143 301.3515 -189588.4826 -154750.2188 300.5582 -94.1572 -64.1668 562366.9693 4.9882 4.9572 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 -27.8718 -131.409 135.63 -131.409 -420.47 -4.13592 135.629 -4.13672 -219.454 GPRESSURE: 956000 31.8238 -150.32 134.562 -47.9869 -383.572 -3.42496 149.933 7.35388 -197.031 PRESSAVG: 956000 10.6121 -1.95494 -5.66103 -1.95497 -16.2737 -4.71774 -5.66107 -4.71776 -5.79588 GPRESSAVG: 956000 10.4233 -2.38636 -5.70353 -1.46586 -16.3094 -4.6015 -5.26599 -4.90178 -5.61984 TIMING: 956000 CPU: 2675.6, 0.0108377/step Wall: 2675.6, 0.0108377/step, 12.1744 hours remaining, 208.367188 MB of memory in use. ENERGY: 956000 617.8860 1812.4492 1732.4213 100.5514 -212081.3460 18009.3997 0.0000 0.0000 34470.5149 -155338.1234 298.9462 -189808.6383 -155245.9568 299.7923 -222.5986 -182.9265 561402.4826 -3.8191 -3.8353 LDB: ============= START OF LOAD BALANCING ============== 2679.63 LDB: ============== END OF LOAD BALANCING =============== 2679.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2679.63 LDB: ============= START OF LOAD BALANCING ============== 2679.89 LDB: Largest compute 5842 load 0.019767 is 16.6% of average load 0.119014 LDB: Average compute 0.001350 is 1.1% of average load 0.119014 LDB: TIME 2679.89 LOAD: AVG 0.119014 MAX 0.164068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.5 MB LDB: TIME 2679.89 LOAD: AVG 0.119014 MAX 0.164068 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.703 MB LDB: TIME 2679.89 LOAD: AVG 0.119014 MAX 0.164068 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2679.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2679.9 PRESSURE: 957000 -56.6363 -147.226 24.4157 -147.227 -259.703 85.8617 24.4164 85.8616 -111.764 GPRESSURE: 957000 -75.5801 -37.7911 -0.0730065 -156.358 -153.592 37.4009 45.5593 64.9436 -75.8117 PRESSAVG: 957000 -1.33267 -13.8443 -1.98713 -13.8443 -2.01308 -0.0395 -1.98714 -0.0394931 -16.3202 GPRESSAVG: 957000 -1.32594 -13.1606 -2.0876 -14.006 -1.97883 0.204006 -1.7204 -0.457612 -16.3249 TIMING: 957000 CPU: 2678.18, 0.00257553/step Wall: 2678.18, 0.00257553/step, 2.89247 hours remaining, 210.410156 MB of memory in use. ENERGY: 957000 586.3616 1752.3222 1760.2647 98.1401 -212274.7359 18098.2991 0.0000 0.0000 34425.6978 -155553.6504 298.5575 -189979.3483 -155457.7718 299.0305 -142.7010 -101.6613 562768.2857 -6.5553 -6.5432 PRESSURE: 958000 185.548 82.6665 -22.0598 82.6665 -94.5099 -112.159 -22.0603 -112.16 -84.8722 GPRESSURE: 958000 246.831 146.756 -36.2483 65.3943 -61.5135 -13.9058 23.6601 -146.348 -82.2725 PRESSAVG: 958000 18.0497 3.54867 2.53448 3.54872 2.13449 4.57911 2.53451 4.57909 4.50456 GPRESSAVG: 958000 17.6273 3.21298 3.17488 3.21526 2.27374 4.32582 1.49449 5.02344 4.53994 TIMING: 958000 CPU: 2680.74, 0.00256166/step Wall: 2680.74, 0.00256166/step, 2.87617 hours remaining, 210.480469 MB of memory in use. ENERGY: 958000 574.1418 1857.6043 1757.3028 100.4012 -212411.9880 18242.2291 0.0000 0.0000 34556.9504 -155323.3585 299.6958 -189880.3088 -155232.4214 298.9897 2.0554 34.3483 562374.4282 8.2296 8.1470 PRESSURE: 959000 108.631 25.6966 5.25077 25.6953 -211.521 -88.8268 5.25166 -88.8242 -403.249 GPRESSURE: 959000 76.7606 -0.106292 -33.3023 39.8436 -104.709 -61.7387 30.9518 -110.727 -382.341 PRESSAVG: 959000 6.72557 -23.6162 -2.80204 -23.6162 35.5806 -32.9481 -2.802 -32.9481 -28.8105 GPRESSAVG: 959000 6.89304 -23.9281 -3.38215 -23.4263 35.2143 -32.7008 -2.72693 -32.9255 -28.537 TIMING: 959000 CPU: 2683.3, 0.00255957/step Wall: 2683.3, 0.00255957/step, 2.87312 hours remaining, 210.480469 MB of memory in use. ENERGY: 959000 604.3539 1787.7495 1738.2866 101.7124 -212003.3946 18045.0329 0.0000 0.0000 34587.6797 -155138.5797 299.9623 -189726.2594 -155045.2200 299.2584 -168.7134 -136.7629 562002.6041 4.4986 4.5234 PRESSURE: 960000 -131.716 -109.337 9.47536 -109.338 -115.667 50.9334 9.47567 50.9335 -180.169 GPRESSURE: 960000 -81.2649 -93.4891 56.3301 -167.736 -74.1597 12.1751 -6.34993 75.1301 -167.629 PRESSAVG: 960000 14.8303 1.30592 -12.6094 1.30589 -34.5156 -1.02879 -12.6094 -1.02874 19.546 GPRESSAVG: 960000 14.7377 1.47388 -12.4327 1.29669 -34.3099 -1.21392 -12.3036 -1.1575 19.3362 TIMING: 960000 CPU: 2685.87, 0.00256997/step Wall: 2685.87, 0.00256997/step, 2.88408 hours remaining, 210.480469 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: 960000 591.4645 1754.7055 1739.1811 97.4520 -211950.2080 17956.5772 0.0000 0.0000 34626.3661 -155184.4617 300.2978 -189810.8278 -155082.6083 299.8374 -142.5174 -107.6846 562796.0089 -0.0464 -0.0787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 960000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 960000 WRITING COORDINATES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 960000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 2689.97 LDB: ============== END OF LOAD BALANCING =============== 2689.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2689.97 LDB: ============= START OF LOAD BALANCING ============== 2690.23 LDB: Largest compute 5842 load 0.021791 is 18.3% of average load 0.118964 LDB: Average compute 0.001352 is 1.1% of average load 0.118964 LDB: TIME 2690.23 LOAD: AVG 0.118964 MAX 0.160654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.988 MB LDB: TIME 2690.23 LOAD: AVG 0.118964 MAX 0.160654 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: TIME 2690.23 LOAD: AVG 0.118964 MAX 0.160654 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2690.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2690.24 PRESSURE: 961000 173.983 -18.3955 80.5321 -18.395 213.199 -2.22399 80.5334 -2.22305 -121.16 GPRESSURE: 961000 179.976 -46.8845 23.6577 -10.5221 276.995 -6.8395 34.5324 7.24976 -95.507 PRESSAVG: 961000 46.6277 12.1815 -10.5048 12.1815 -12.5892 -3.21424 -10.5048 -3.2143 -29.4681 GPRESSAVG: 961000 46.9231 12.3429 -10.8811 12.0639 -12.6064 -3.29736 -10.3148 -2.91227 -29.4818 TIMING: 961000 CPU: 2688.52, 0.00265504/step Wall: 2688.52, 0.00265504/step, 2.9788 hours remaining, 210.265625 MB of memory in use. ENERGY: 961000 558.1246 1788.5196 1761.1260 107.3340 -211690.0831 18122.5225 0.0000 0.0000 34434.0191 -154918.4373 298.6297 -189352.4565 -154828.2928 300.2843 88.6738 120.4882 562854.9229 1.5235 1.6116 PRESSURE: 962000 -128.006 35.6387 -126.046 35.639 -261.689 49.4406 -126.046 49.4402 -176.871 GPRESSURE: 962000 -148.623 -2.22265 -180.69 46.4124 -218.759 30.6649 -126.712 88.4214 -95.4215 PRESSAVG: 962000 25.4697 -3.44966 6.4538 -3.44966 -7.97874 9.60542 6.45377 9.6054 -2.48973 GPRESSAVG: 962000 25.4732 -3.79956 6.47976 -3.73217 -7.56866 10.0484 6.29307 9.28425 -2.54713 TIMING: 962000 CPU: 2691.09, 0.0025651/step Wall: 2691.09, 0.0025651/step, 2.87719 hours remaining, 210.335938 MB of memory in use. ENERGY: 962000 576.2138 1733.5323 1727.8383 102.7254 -212361.1647 18256.5207 0.0000 0.0000 34526.8992 -155437.4350 299.4352 -189964.3342 -155344.7409 299.7178 -188.8554 -154.2677 563492.2972 5.0004 5.1191 PRESSURE: 963000 -331.224 90.1896 -15.665 90.1903 121.649 77.4384 -15.6642 77.4387 162.495 GPRESSURE: 963000 -285.387 70.6172 0.525785 94.9287 175.44 95.2351 -25.5156 81.311 150.534 PRESSAVG: 963000 -3.20171 -1.05646 10.1061 -1.05652 19.726 2.55407 10.1061 2.55403 -7.59929 GPRESSAVG: 963000 -3.17059 -0.269474 10.2595 -1.51089 19.4936 2.90417 9.82425 2.30489 -7.47887 TIMING: 963000 CPU: 2693.66, 0.00256598/step Wall: 2693.66, 0.00256598/step, 2.87746 hours remaining, 210.335938 MB of memory in use. ENERGY: 963000 579.5689 1702.6721 1719.0095 103.5068 -212334.6173 18401.6579 0.0000 0.0000 34419.4361 -155408.7660 298.5032 -189828.2022 -155314.1203 298.8504 -15.6931 13.5288 562434.4253 2.9750 2.9480 PRESSURE: 964000 261.69 61.5902 117.576 61.5882 0.54572 178.874 117.575 178.874 -44.2593 GPRESSURE: 964000 198.751 114.263 87.6224 22.4509 45.8135 234.914 144.2 187.264 67.5123 PRESSAVG: 964000 0.654602 27.3816 14.4445 27.3816 20.295 28.9793 14.4445 28.9793 -17.7168 GPRESSAVG: 964000 0.567147 26.9518 14.7168 27.433 20.0809 28.8011 14.4172 29.344 -17.4968 TIMING: 964000 CPU: 2696.23, 0.00257054/step Wall: 2696.23, 0.00257054/step, 2.88186 hours remaining, 210.335938 MB of memory in use. ENERGY: 964000 566.5997 1766.7780 1749.0082 109.9278 -212324.4014 18297.5211 0.0000 0.0000 34488.2991 -155346.2675 299.1004 -189834.5666 -155245.9100 298.8548 72.6589 104.0257 562259.5854 1.0776 1.0504 LDB: ============= START OF LOAD BALANCING ============== 2700.25 LDB: ============== END OF LOAD BALANCING =============== 2700.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2700.26 LDB: ============= START OF LOAD BALANCING ============== 2700.51 LDB: Largest compute 5842 load 0.021823 is 18.3% of average load 0.118948 LDB: Average compute 0.001344 is 1.1% of average load 0.118948 LDB: TIME 2700.52 LOAD: AVG 0.118948 MAX 0.164702 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.727 MB LDB: TIME 2700.52 LOAD: AVG 0.118948 MAX 0.164702 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: TIME 2700.52 LOAD: AVG 0.118948 MAX 0.164702 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: ============== END OF LOAD BALANCING =============== 2700.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2700.52 PRESSURE: 965000 30.6548 -38.7188 -138.003 -38.7191 311.028 12.168 -138.003 12.169 166.857 GPRESSURE: 965000 80.5238 44.5447 -52.2102 -112.144 274.483 12.024 -109.856 36.2603 248.91 PRESSAVG: 965000 4.82091 11.484 -9.65865 11.484 8.59579 40.7854 -9.65866 40.7855 -3.86911 GPRESSAVG: 965000 4.87013 11.3013 -9.95994 12.1984 8.46747 40.378 -9.22684 40.9161 -3.9284 TIMING: 965000 CPU: 2698.8, 0.0025781/step Wall: 2698.8, 0.0025781/step, 2.88963 hours remaining, 208.722656 MB of memory in use. ENERGY: 965000 587.8700 1761.8109 1774.8196 109.1655 -213336.9998 18786.0754 0.0000 0.0000 34572.7786 -155744.4798 299.8331 -190317.2584 -155652.9990 298.7797 169.5134 201.3055 560799.8219 3.1825 3.1364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 965000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 965000 WRITING COORDINATES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 965000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 966000 109.981 98.897 29.9645 98.8981 47.3104 -148.752 29.9661 -148.751 152.398 GPRESSURE: 966000 136.053 53.9438 17.4635 107.629 120.464 -173.456 82.3095 -162.096 156.645 PRESSAVG: 966000 -10.9596 7.07447 -5.83844 7.07446 10.5858 0.970572 -5.83841 0.970594 2.54066 GPRESSAVG: 966000 -10.9601 7.06542 -5.71571 6.94603 10.6161 1.3049 -6.06552 0.573502 2.6805 TIMING: 966000 CPU: 2701.39, 0.00258198/step Wall: 2701.39, 0.00258198/step, 2.89325 hours remaining, 209.054688 MB of memory in use. ENERGY: 966000 603.1339 1720.6383 1731.2852 92.9797 -212400.9989 18412.0036 0.0000 0.0000 34385.8199 -155455.1382 298.2117 -189840.9581 -155362.1107 298.6151 103.2298 137.7207 563291.5712 0.7223 0.7789 PRESSURE: 967000 232.677 51.0817 113.435 51.0814 -161.336 3.27547 113.436 3.2752 77.372 GPRESSURE: 967000 262.321 23.6731 42.1198 39.8433 -140.213 -5.47715 195.306 -15.6842 121.254 PRESSAVG: 967000 18.0243 33.5424 -11.9283 33.5423 -11.3629 -5.04063 -11.9282 -5.04063 1.83003 GPRESSAVG: 967000 17.8284 34.3389 -11.5938 33.0311 -11.3312 -4.88292 -12.1301 -5.13787 2.3156 TIMING: 967000 CPU: 2703.95, 0.0025677/step Wall: 2703.95, 0.0025677/step, 2.87653 hours remaining, 209.054688 MB of memory in use. ENERGY: 967000 618.3246 1807.8027 1745.9827 111.6682 -212622.1365 18247.5472 0.0000 0.0000 34721.0842 -155369.7269 301.1192 -190090.8111 -155273.1893 299.0192 49.5710 81.1206 560559.2013 2.8305 2.9376 PRESSURE: 968000 -286.496 -133.371 94.6218 -133.371 -271.419 129.102 94.6214 129.102 -236.093 GPRESSURE: 968000 -269.194 -68.7659 120.813 -91.7588 -235.849 161.228 110.316 166.688 -195.606 PRESSAVG: 968000 39.0663 -21.0759 32.2026 -21.0759 -11.0622 29.9287 32.2026 29.9287 3.08977 GPRESSAVG: 968000 39.3617 -21.2826 31.9566 -20.3534 -11.2045 29.8337 32.7356 30.1753 2.99435 TIMING: 968000 CPU: 2706.52, 0.00257066/step Wall: 2706.52, 0.00257066/step, 2.87913 hours remaining, 209.054688 MB of memory in use. ENERGY: 968000 632.7069 1781.6915 1743.1718 105.2494 -212101.0955 18023.4050 0.0000 0.0000 34602.2166 -155212.6543 300.0884 -189814.8709 -155124.8119 299.0868 -264.6692 -233.5498 564769.2253 10.3646 10.3838 LDB: ============= START OF LOAD BALANCING ============== 2710.55 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2710.55 LDB: =============== DONE WITH MIGRATION ================ 2710.55 LDB: ============= START OF LOAD BALANCING ============== 2710.81 LDB: Largest compute 5842 load 0.022765 is 19.1% of average load 0.119011 LDB: Average compute 0.001356 is 1.1% of average load 0.119011 LDB: TIME 2710.81 LOAD: AVG 0.119011 MAX 0.164607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.414 MB LDB: TIME 2710.81 LOAD: AVG 0.119011 MAX 0.164607 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: TIME 2710.81 LOAD: AVG 0.119011 MAX 0.164607 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2710.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2710.82 PRESSURE: 969000 -305.012 -137.802 -102.14 -137.805 -238.732 -4.91405 -102.141 -4.91462 -16.281 GPRESSURE: 969000 -318.421 -137.584 -69.5391 -109.285 -162.794 33.1968 -113.071 -45.2194 31.376 PRESSAVG: 969000 -0.409765 1.59272 -2.19649 1.5927 3.32968 15.6724 -2.19649 15.6724 -3.51658 GPRESSAVG: 969000 -0.08597 1.33645 -1.85059 1.59499 3.47555 15.7576 -2.72959 15.2032 -3.77614 TIMING: 969000 CPU: 2709.11, 0.00258172/step Wall: 2709.11, 0.00258172/step, 2.8908 hours remaining, 209.070312 MB of memory in use. ENERGY: 969000 634.2804 1725.6679 1728.7666 102.4191 -212236.5615 18165.3029 0.0000 0.0000 34389.1007 -155491.0239 298.2401 -189880.1246 -155398.8859 299.4285 -186.6749 -149.9465 564506.2916 -0.1989 -0.1289 PRESSURE: 970000 -161.25 -153.334 -11.4976 -153.333 -280.944 -18.4728 -11.4973 -18.473 -95.2332 GPRESSURE: 970000 -127.088 -101.893 -54.0552 -159.746 -232.886 -63.5799 24.6882 -48.4059 -75.8269 PRESSAVG: 970000 -21.8276 -6.05595 8.96002 -6.05592 1.32037 -7.0577 8.95998 -7.05768 35.8488 GPRESSAVG: 970000 -21.6956 -6.03116 9.06799 -6.17411 1.14234 -7.1297 8.9354 -6.55525 36.1421 TIMING: 970000 CPU: 2711.67, 0.00256023/step Wall: 2711.67, 0.00256023/step, 2.86603 hours remaining, 209.070312 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: 970000 581.5272 1808.3608 1750.3106 100.6766 -212019.1665 17988.0572 0.0000 0.0000 34519.0419 -155271.1923 299.3670 -189790.2342 -155171.4620 298.9227 -179.1425 -145.2671 563868.8493 5.1139 5.1963 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 970000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 970000 WRITING COORDINATES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 971000 -63.8975 -5.17546 73.1875 -5.17641 50.5638 57.3807 73.1863 57.3817 -15.465 GPRESSURE: 971000 -55.897 -76.5358 20.1557 30.8895 102.816 46.6335 27.2203 65.0194 11.5732 PRESSAVG: 971000 -29.7728 -20.0864 -12.8113 -20.0865 18.4017 -24.1606 -12.8113 -24.1605 8.53434 GPRESSAVG: 971000 -29.8149 -20.3646 -13.3329 -20.1055 18.5039 -24.4857 -12.6985 -24.3555 8.26838 TIMING: 971000 CPU: 2714.29, 0.00262034/step Wall: 2714.29, 0.00262034/step, 2.9326 hours remaining, 209.070312 MB of memory in use. ENERGY: 971000 567.9931 1790.5743 1710.9480 99.5489 -212436.7421 18252.2035 0.0000 0.0000 34585.8035 -155429.6708 299.9460 -190015.4743 -155332.8734 298.9826 -9.5996 19.4974 562130.5031 -0.9456 -1.0142 PRESSURE: 972000 -429.85 40.3509 -7.37915 40.3509 -136.99 -82.7659 -7.37873 -82.7659 265.903 GPRESSURE: 972000 -326.164 67.1978 24.257 16.8003 -122.278 -70.3565 -105.066 -92.1272 242.908 PRESSAVG: 972000 23.6753 9.95619 25.6435 9.95619 26.7278 -11.6753 25.6435 -11.6753 -52.1466 GPRESSAVG: 972000 23.5074 9.49684 25.8436 10.2509 26.8437 -11.5128 25.6895 -11.829 -52.2775 TIMING: 972000 CPU: 2716.86, 0.00256844/step Wall: 2716.86, 0.00256844/step, 2.87379 hours remaining, 209.070312 MB of memory in use. ENERGY: 972000 631.7137 1758.0848 1766.7496 102.5023 -212165.3484 18179.1492 0.0000 0.0000 34329.4177 -155397.7310 297.7225 -189727.1487 -155300.9412 298.8649 -100.3125 -68.5112 563415.3823 -0.5812 -0.6421 LDB: ============= START OF LOAD BALANCING ============== 2720.88 LDB: ============== END OF LOAD BALANCING =============== 2720.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2720.88 LDB: ============= START OF LOAD BALANCING ============== 2721.14 LDB: Largest compute 5842 load 0.022187 is 18.7% of average load 0.118878 LDB: Average compute 0.001352 is 1.1% of average load 0.118878 LDB: TIME 2721.14 LOAD: AVG 0.118878 MAX 0.161802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.324 MB LDB: TIME 2721.14 LOAD: AVG 0.118878 MAX 0.161802 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.527 MB LDB: TIME 2721.15 LOAD: AVG 0.118878 MAX 0.161802 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2721.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2721.15 PRESSURE: 973000 -123.387 70.5048 145.516 70.5051 1.01823 -105.619 145.515 -105.62 28.7927 GPRESSURE: 973000 -100.408 58.2296 173.158 55.1779 59.5113 -93.9318 96.609 -56.3367 31.9056 PRESSAVG: 973000 0.333015 13.8577 12.4149 13.8577 7.98103 3.99059 12.4149 3.99054 -9.46631 GPRESSAVG: 973000 0.251323 13.9737 12.7686 13.8326 8.09395 4.0637 12.0402 3.72125 -9.48801 TIMING: 973000 CPU: 2719.43, 0.00257681/step Wall: 2719.43, 0.00257681/step, 2.88245 hours remaining, 207.730469 MB of memory in use. ENERGY: 973000 630.1275 1797.3387 1723.2039 110.8820 -212498.6657 18411.9032 0.0000 0.0000 34439.6449 -155385.5654 298.6785 -189825.2103 -155291.5882 299.1113 -31.1920 -2.9972 562190.6960 -0.3841 -0.3809 PRESSURE: 974000 -5.39994 -96.4621 3.03426 -96.4622 -186.906 -89.2846 3.03431 -89.2837 -236.215 GPRESSURE: 974000 9.43423 -70.472 73.6248 -106.38 -117.99 -120.24 32.7513 -122.019 -215.648 PRESSAVG: 974000 -10.7472 4.15882 2.96509 4.15884 -6.73728 38.7896 2.96507 38.7896 24.4267 GPRESSAVG: 974000 -10.8475 4.58942 1.60608 3.79794 -6.81032 38.4862 3.73412 39.3678 24.5808 TIMING: 974000 CPU: 2722, 0.00256591/step Wall: 2722, 0.00256591/step, 2.86954 hours remaining, 207.730469 MB of memory in use. ENERGY: 974000 601.8433 1762.3675 1738.9717 103.8283 -212193.9226 18038.0423 0.0000 0.0000 34475.2006 -155473.6689 298.9868 -189948.8695 -155378.5568 298.6538 -142.8402 -108.0677 561994.2381 2.3140 2.3077 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 975000 WRITING COORDINATES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART COORDINATES PRESSURE: 975000 5.07944 141.478 -18.58 141.478 13.0322 -79.8508 -18.5789 -79.8508 56.9307 GPRESSURE: 975000 67.0232 93.6031 -120.74 168.298 70.663 -81.5297 -104.524 21.9141 33.4089 PRESSAVG: 975000 14.4601 -32.0784 12.5062 -32.0784 3.98123 18.5816 12.5062 18.5816 -26.6315 GPRESSAVG: 975000 14.5491 -32.8282 13.2976 -31.9641 3.7406 19.2796 11.9801 18.357 -26.4441 TIMING: 975000 CPU: 2724.62, 0.00262192/step Wall: 2724.62, 0.00262192/step, 2.93145 hours remaining, 207.730469 MB of memory in use. ENERGY: 975000 596.4192 1769.4034 1734.7196 102.0304 -212537.0678 18328.7569 0.0000 0.0000 34409.2778 -155596.4605 298.4151 -190005.7383 -155504.6234 298.7474 25.0141 57.0317 562143.9528 -2.7300 -2.7181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 975000 WRITING VELOCITIES TO RESTART FILE AT STEP 975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 976000 4.56905 28.1984 97.405 28.1985 179.506 98.1085 97.4069 98.1081 -39.149 GPRESSURE: 976000 44.5148 -26.1858 78.731 14.4557 207.703 121.301 214.567 18.4979 -4.75046 PRESSAVG: 976000 -4.3898 26.2943 -6.30025 26.2943 23.5702 0.00282874 -6.30027 0.00275003 -32.2738 GPRESSAVG: 976000 -4.35509 26.7468 -6.18778 26.3266 23.3592 -0.310244 -6.21961 0.397697 -32.1337 TIMING: 976000 CPU: 2727.26, 0.00263613/step Wall: 2727.26, 0.00263613/step, 2.94661 hours remaining, 207.730469 MB of memory in use. ENERGY: 976000 596.0816 1803.6679 1725.5346 111.1814 -212147.7157 18237.9044 0.0000 0.0000 34494.0814 -155179.2643 299.1506 -189673.3458 -155080.8300 298.6694 48.3086 82.4891 562258.5425 -4.3645 -4.3765 LDB: ============= START OF LOAD BALANCING ============== 2731.28 LDB: ============== END OF LOAD BALANCING =============== 2731.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2731.28 LDB: ============= START OF LOAD BALANCING ============== 2731.54 LDB: Largest compute 5842 load 0.022638 is 19.0% of average load 0.118916 LDB: Average compute 0.001354 is 1.1% of average load 0.118916 LDB: TIME 2731.54 LOAD: AVG 0.118916 MAX 0.161998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.523 MB LDB: TIME 2731.55 LOAD: AVG 0.118916 MAX 0.161998 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.727 MB LDB: TIME 2731.55 LOAD: AVG 0.118916 MAX 0.161998 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2731.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2731.55 PRESSURE: 977000 -131.618 25.2674 -164.622 25.2674 -229.838 -55.6354 -164.622 -55.6351 -132.769 GPRESSURE: 977000 -103.13 64.5193 -70.7332 36.3523 -201.788 11.5798 -104.985 -69.6487 -74.134 PRESSAVG: 977000 -11.6722 -9.97684 0.152025 -9.97686 -2.26463 -6.15759 0.152002 -6.15761 8.36105 GPRESSAVG: 977000 -11.6211 -10.1473 -0.0879051 -10.0687 -2.11063 -6.0122 -0.266606 -6.3431 8.08556 TIMING: 977000 CPU: 2729.84, 0.00258121/step Wall: 2729.84, 0.00258121/step, 2.8845 hours remaining, 208.242188 MB of memory in use. ENERGY: 977000 629.6781 1732.3373 1748.7146 105.4137 -211848.6391 17982.1081 0.0000 0.0000 34321.1542 -155329.2330 297.6508 -189650.3871 -155240.2380 299.1427 -164.7417 -126.3509 561140.9192 -1.8586 -1.8821 PRESSURE: 978000 -54.8169 151.739 56.3445 151.739 -425.865 -135.235 56.3443 -135.235 -17.4355 GPRESSURE: 978000 -99.7337 128.537 59.1511 60.1569 -332.107 -162.829 75.56 -192.808 36.3106 PRESSAVG: 978000 4.25357 40.8334 -25.6365 40.8333 0.513721 -26.1361 -25.6366 -26.1361 1.18851 GPRESSAVG: 978000 4.3326 40.6558 -25.2531 40.805 0.324682 -26.2855 -25.6727 -26.2711 1.18636 TIMING: 978000 CPU: 2732.41, 0.0025688/step Wall: 2732.41, 0.0025688/step, 2.86992 hours remaining, 208.242188 MB of memory in use. ENERGY: 978000 623.8534 1752.4181 1736.7850 99.9167 -212323.8099 18296.6126 0.0000 0.0000 34296.7807 -155517.4434 297.4395 -189814.2242 -155416.6054 298.9322 -166.0392 -131.8432 562720.9968 1.9853 1.9479 PRESSURE: 979000 15.0144 57.3991 148.272 57.399 -154.003 24.1452 148.274 24.1453 -216.546 GPRESSURE: 979000 53.6766 110.404 128.617 47.8316 -83.5021 48.8595 134.77 20.2854 -217.317 PRESSAVG: 979000 15.2631 2.97425 -10.3751 2.9742 -23.6993 14.2371 -10.3751 14.2371 19.4834 GPRESSAVG: 979000 15.0812 2.76201 -10.5121 3.37156 -23.4928 14.5131 -10.2135 13.9197 19.4474 TIMING: 979000 CPU: 2734.98, 0.00257105/step Wall: 2734.98, 0.00257105/step, 2.87172 hours remaining, 208.242188 MB of memory in use. ENERGY: 979000 629.7786 1806.4067 1732.1585 100.0593 -212581.8769 18409.2757 0.0000 0.0000 34492.2141 -155411.9840 299.1344 -189904.1981 -155327.8866 298.6134 -118.5116 -82.3808 562975.1857 3.6824 3.6786 PRESSURE: 980000 -224.928 6.6658 -113.954 6.66466 183.232 -409.38 -113.955 -409.379 128.489 GPRESSURE: 980000 -189.145 -56.9711 -114.364 55.9311 208.934 -348.58 -50.8761 -324.73 159.644 PRESSAVG: 980000 14.1256 12.9381 -14.6783 12.9381 -15.5372 -32.1746 -14.6782 -32.1746 1.83166 GPRESSAVG: 980000 14.189 13.0867 -14.7556 12.6717 -15.3698 -31.9703 -14.5807 -31.9769 1.77222 TIMING: 980000 CPU: 2737.54, 0.00256178/step Wall: 2737.54, 0.00256178/step, 2.86065 hours remaining, 208.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 980000 610.9610 1813.9353 1739.1109 94.0155 -212908.7783 18592.4284 0.0000 0.0000 34310.5460 -155747.7812 297.5588 -190058.3272 -155656.2573 298.7053 28.9312 59.8111 562597.1992 0.1400 0.1971 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 ============== 2741.61 LDB: ============== END OF LOAD BALANCING =============== 2741.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2741.61 LDB: ============= START OF LOAD BALANCING ============== 2741.87 LDB: Largest compute 5842 load 0.022600 is 19.0% of average load 0.118947 LDB: Average compute 0.001348 is 1.1% of average load 0.118947 LDB: TIME 2741.87 LOAD: AVG 0.118947 MAX 0.165974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.27 MB LDB: TIME 2741.87 LOAD: AVG 0.118947 MAX 0.165974 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.469 MB LDB: TIME 2741.87 LOAD: AVG 0.118947 MAX 0.165974 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2741.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2741.88 PRESSURE: 981000 59.635 -119.529 1.35491 -119.528 59.6771 -64.9045 1.35654 -64.9037 51.0976 GPRESSURE: 981000 101.774 -175.669 -21.5424 -47.1089 111.083 -61.7464 0.632578 -30.9976 60.6358 PRESSAVG: 981000 38.7864 -18.3997 20.3607 -18.3997 -20.5049 1.54177 20.3607 1.5418 -6.63339 GPRESSAVG: 981000 38.8279 -18.1486 20.8445 -18.2158 -20.6211 1.1833 19.3652 1.8558 -6.30156 TIMING: 981000 CPU: 2740.16, 0.00262591/step Wall: 2740.16, 0.00262591/step, 2.93154 hours remaining, 208.808594 MB of memory in use. ENERGY: 981000 560.1343 1754.5183 1750.5613 101.1542 -212487.2311 18343.3866 0.0000 0.0000 34471.8648 -155505.6118 298.9579 -189977.4765 -155406.3731 298.5009 56.8032 91.1643 560240.5018 3.8827 3.9684 PRESSURE: 982000 -52.2147 53.4275 75.7601 53.4277 -145.757 -63.8075 75.7591 -63.8072 14.7978 GPRESSURE: 982000 -31.4458 26.5548 106.969 146.559 -94.1305 -6.07066 109.282 -107.104 54.1221 PRESSAVG: 982000 11.3397 -42.2454 37.9348 -42.2454 4.97075 -17.3186 37.9347 -17.3186 -13.5222 GPRESSAVG: 982000 11.2925 -42.4268 37.5378 -41.8131 5.11069 -17.2295 38.389 -17.4518 -13.7693 TIMING: 982000 CPU: 2742.73, 0.00256185/step Wall: 2742.73, 0.00256185/step, 2.85931 hours remaining, 208.878906 MB of memory in use. ENERGY: 982000 571.3570 1803.1929 1747.6790 92.0946 -212168.4173 18106.1939 0.0000 0.0000 34550.2441 -155297.6558 299.6376 -189847.8999 -155205.3767 298.6840 -61.0579 -23.8181 561629.8847 0.9294 0.8780 PRESSURE: 983000 210.128 -38.0151 23.3999 -38.0141 -23.3521 -84.8983 23.3999 -84.8978 -151.221 GPRESSURE: 983000 174.42 9.62318 21.9536 -10.392 -0.594772 -125.451 -53.6445 -138.82 -47.5419 PRESSAVG: 983000 1.3683 19.7883 -5.45944 19.7883 -13.7623 11.6883 -5.45945 11.6882 16.2805 GPRESSAVG: 983000 1.16207 19.752 -5.48674 19.4175 -13.7762 11.8635 -5.97246 11.333 16.7817 TIMING: 983000 CPU: 2745.29, 0.00255868/step Wall: 2745.29, 0.00255868/step, 2.85507 hours remaining, 208.878906 MB of memory in use. ENERGY: 983000 577.8485 1731.3260 1706.4555 105.6398 -211986.6490 18086.8848 0.0000 0.0000 34578.4565 -155200.0380 299.8823 -189778.4945 -155104.9151 299.7365 11.8518 42.0943 561176.6502 1.2955 1.3892 PRESSURE: 984000 123.004 -48.033 13.4526 -48.0321 213.545 -80.3818 13.4542 -80.3822 167.536 GPRESSURE: 984000 132.171 -40.4564 29.7946 -90.4983 260.037 29.316 64.8217 -122.179 201.907 PRESSAVG: 984000 20.4377 5.87678 -14.1501 5.87677 -24.0224 -4.00594 -14.1501 -4.00591 13.2346 GPRESSAVG: 984000 20.4372 5.99709 -13.961 6.40101 -23.9276 -4.01738 -13.9598 -3.87253 13.0549 TIMING: 984000 CPU: 2747.85, 0.00256178/step Wall: 2747.85, 0.00256178/step, 2.85781 hours remaining, 208.878906 MB of memory in use. ENERGY: 984000 579.6181 1766.5182 1739.8684 108.6037 -212510.3359 18496.2277 0.0000 0.0000 34625.6910 -155193.8087 300.2919 -189819.4998 -155099.9719 299.5286 168.0282 198.0383 560130.5034 3.2166 3.1882 LDB: ============= START OF LOAD BALANCING ============== 2751.87 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2751.87 LDB: =============== DONE WITH MIGRATION ================ 2751.88 LDB: ============= START OF LOAD BALANCING ============== 2752.13 LDB: Largest compute 5842 load 0.023097 is 19.4% of average load 0.119059 LDB: Average compute 0.001350 is 1.1% of average load 0.119059 LDB: TIME 2752.14 LOAD: AVG 0.119059 MAX 0.163179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.812 MB LDB: TIME 2752.14 LOAD: AVG 0.119059 MAX 0.163179 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.812 MB LDB: TIME 2752.14 LOAD: AVG 0.119059 MAX 0.163179 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2752.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2752.14 PRESSURE: 985000 128.397 70.2134 22.095 70.2129 -138.215 -101.996 22.0964 -101.996 -32.584 GPRESSURE: 985000 137.851 21.7594 13.1445 113.985 -7.80133 -35.4462 34.6766 -121.398 -73.4204 PRESSAVG: 985000 33.9301 46.5731 20.3591 46.5731 -26.5467 14.8102 20.3591 14.8103 -13.6108 GPRESSAVG: 985000 33.8995 46.6222 20.5082 46.1362 -26.6067 14.8158 20.7198 14.7087 -13.4503 TIMING: 985000 CPU: 2750.43, 0.00258268/step Wall: 2750.43, 0.00258268/step, 2.8804 hours remaining, 210.292969 MB of memory in use. ENERGY: 985000 599.0063 1750.3157 1744.4726 113.1912 -212284.4811 18190.7125 0.0000 0.0000 34490.3440 -155396.4388 299.1181 -189886.7828 -155299.2701 299.3289 -14.1343 18.8763 562642.6097 -2.0758 -2.0525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 985000 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: 986000 -231.265 -161.107 -44.6148 -161.107 -251.256 166.85 -44.6151 166.851 -302.893 GPRESSURE: 986000 -200.075 -158.62 -8.28275 -106.184 -199.701 195.433 -94.689 98.9751 -279.822 PRESSAVG: 986000 6.64067 27.7642 0.173141 27.7642 5.15742 -11.0436 0.173137 -11.0436 -5.56324 GPRESSAVG: 986000 6.6427 28.0908 -0.119824 27.7492 5.36637 -11.4185 0.174172 -10.8309 -5.69712 TIMING: 986000 CPU: 2753.36, 0.00293136/step Wall: 2753.36, 0.00293136/step, 3.26847 hours remaining, 210.496094 MB of memory in use. ENERGY: 986000 609.7935 1796.4027 1730.3660 109.2018 -212262.4321 18000.0540 0.0000 0.0000 34460.8996 -155555.7146 298.8628 -190016.6142 -155462.8623 299.0555 -261.8043 -226.5328 562298.2834 2.0783 2.1040 PRESSURE: 987000 -14.9474 92.804 116.111 92.8049 243.092 43.3324 116.111 43.3326 -73.1521 GPRESSURE: 987000 -17.0966 104.654 100.644 49.0477 341.274 7.47255 172.4 -76.6596 -77.7909 PRESSAVG: 987000 21.4212 32.9682 -17.475 32.9683 13.3736 7.01257 -17.475 7.01259 -25.6796 GPRESSAVG: 987000 21.6062 32.3797 -17.1763 33.5508 13.2807 7.27703 -17.3035 6.56832 -25.5428 TIMING: 987000 CPU: 2755.93, 0.00256447/step Wall: 2755.93, 0.00256447/step, 2.85867 hours remaining, 210.496094 MB of memory in use. ENERGY: 987000 588.0675 1807.0485 1728.4860 102.7868 -212400.8867 18262.1355 0.0000 0.0000 34458.3228 -155454.0395 298.8404 -189912.3623 -155361.1935 299.1518 51.6642 82.1289 560823.6970 3.0384 3.1147 PRESSURE: 988000 234.073 -142.495 -68.2051 -142.495 -213.118 17.3252 -68.2047 17.3266 -29.9567 GPRESSURE: 988000 291.664 -177.041 -22.9268 -86.3712 -181.995 45.3065 -109.002 -110.26 -18.199 PRESSAVG: 988000 29.0365 1.97209 10.8548 1.9721 -18.1395 -24.4287 10.8548 -24.4286 -4.98112 GPRESSAVG: 988000 29.1676 1.94093 10.8226 1.58058 -18.3202 -24.5502 10.603 -24.2617 -5.21025 TIMING: 988000 CPU: 2758.49, 0.00256252/step Wall: 2758.49, 0.00256252/step, 2.85579 hours remaining, 210.496094 MB of memory in use. ENERGY: 988000 601.3089 1812.5430 1742.9075 111.5100 -212329.7501 18170.2642 0.0000 0.0000 34552.4950 -155338.7213 299.6572 -189891.2163 -155252.4158 299.6737 -3.0004 30.4899 560957.9108 1.9720 1.8791 LDB: ============= START OF LOAD BALANCING ============== 2762.51 LDB: ============== END OF LOAD BALANCING =============== 2762.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2762.52 LDB: ============= START OF LOAD BALANCING ============== 2762.77 LDB: Largest compute 5842 load 0.024197 is 20.3% of average load 0.118975 LDB: Average compute 0.001347 is 1.1% of average load 0.118975 LDB: TIME 2762.78 LOAD: AVG 0.118975 MAX 0.165551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.879 MB LDB: TIME 2762.78 LOAD: AVG 0.118975 MAX 0.165551 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: TIME 2762.78 LOAD: AVG 0.118975 MAX 0.165551 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: ============== END OF LOAD BALANCING =============== 2762.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2762.78 PRESSURE: 989000 232.153 306.518 19.5906 306.517 259.92 -158.883 19.5904 -158.883 -149.156 GPRESSURE: 989000 275.639 319.582 -35.9256 205.387 285.551 -210.08 55.8649 -117.284 -115.432 PRESSAVG: 989000 -1.8691 -22.8875 -3.11945 -22.8875 -2.92529 0.32993 -3.11943 0.329955 32.4502 GPRESSAVG: 989000 -1.97367 -23.1865 -2.69511 -22.4258 -2.80327 -0.00482836 -3.07678 0.266838 32.7291 TIMING: 989000 CPU: 2761.07, 0.00258101/step Wall: 2761.07, 0.00258101/step, 2.87568 hours remaining, 209.578125 MB of memory in use. ENERGY: 989000 615.8278 1789.3164 1727.5070 93.9170 -212740.8210 18607.0860 0.0000 0.0000 34593.6108 -155313.5560 300.0137 -189907.1668 -155221.4038 299.2340 114.3058 148.5862 562389.3988 9.2186 9.3174 PRESSURE: 990000 -268.524 -16.7393 182.2 -16.7386 -214.156 29.2459 182.201 29.2471 -134.097 GPRESSURE: 990000 -193.765 25.6506 104.747 2.53914 -210.798 27.9014 176.223 25.6112 -103.409 PRESSAVG: 990000 64.5955 2.56897 -1.53192 2.56894 -19.2229 -4.584 -1.53196 -4.584 -15.8697 GPRESSAVG: 990000 64.5234 3.12737 -1.82841 2.52701 -19.3606 -4.27756 -1.80304 -4.92529 -15.7832 TIMING: 990000 CPU: 2763.64, 0.00256706/step Wall: 2763.64, 0.00256706/step, 2.85942 hours remaining, 209.578125 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: 990000 601.9682 1736.7657 1745.4940 116.5720 -212061.0504 17931.3130 0.0000 0.0000 34476.4116 -155452.5261 298.9973 -189928.9377 -155359.8712 298.9033 -205.5923 -169.3240 560952.8324 9.8343 9.7932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 990000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 990000 WRITING COORDINATES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 991000 -378.714 167.822 44.5816 167.823 -402.464 31.5999 44.5822 31.5975 -173.086 GPRESSURE: 991000 -288.439 153.545 -15.213 60.2135 -360.94 -49.2711 110.261 85.0633 -195.643 PRESSAVG: 991000 -8.03446 -12.3499 9.77388 -12.3499 1.27455 12.1624 9.77387 12.1624 21.2759 GPRESSAVG: 991000 -7.96481 -12.7015 9.75967 -12.2901 1.07289 12.194 10.5917 12.432 21.3823 TIMING: 991000 CPU: 2766.39, 0.0027557/step Wall: 2766.39, 0.0027557/step, 3.06877 hours remaining, 209.578125 MB of memory in use. ENERGY: 991000 600.6404 1722.7171 1722.8980 102.1773 -212121.0946 17995.1923 0.0000 0.0000 34515.6025 -155461.8670 299.3372 -189977.4695 -155369.3257 298.6093 -318.0880 -281.6741 562720.6441 4.8387 4.8301 PRESSURE: 992000 27.9398 -18.0219 -35.6815 -18.0227 -51.1453 23.4454 -35.6818 23.4435 82.7141 GPRESSURE: 992000 44.2016 -72.7476 -81.8875 26.2184 -17.2885 0.470814 -9.43145 8.65427 136.476 PRESSAVG: 992000 12.343 -16.1237 -26.7708 -16.1237 -2.57719 9.84028 -26.7708 9.84031 9.46645 GPRESSAVG: 992000 12.1926 -16.0525 -27.1431 -16.4379 -2.19486 9.8881 -27.0114 9.86509 9.34759 TIMING: 992000 CPU: 2768.95, 0.00256065/step Wall: 2768.95, 0.00256065/step, 2.85086 hours remaining, 209.578125 MB of memory in use. ENERGY: 992000 546.4293 1831.5782 1739.7392 103.9633 -212492.6032 18360.6508 0.0000 0.0000 34443.7935 -155466.4489 298.7144 -189910.2424 -155370.0597 298.6974 19.8362 54.4631 563041.1217 6.4108 6.4484 LDB: ============= START OF LOAD BALANCING ============== 2772.97 LDB: ============== END OF LOAD BALANCING =============== 2772.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2772.98 LDB: ============= START OF LOAD BALANCING ============== 2773.23 LDB: Largest compute 5842 load 0.023880 is 20.1% of average load 0.118948 LDB: Average compute 0.001347 is 1.1% of average load 0.118948 LDB: TIME 2773.24 LOAD: AVG 0.118948 MAX 0.165568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.102 MB LDB: TIME 2773.24 LOAD: AVG 0.118948 MAX 0.165568 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.102 MB LDB: TIME 2773.24 LOAD: AVG 0.118948 MAX 0.165568 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.102 MB LDB: ============== END OF LOAD BALANCING =============== 2773.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2773.24 PRESSURE: 993000 -195.983 -49.905 -25.5367 -49.9056 77.9462 -27.4174 -25.5357 -27.418 -49.976 GPRESSURE: 993000 -180.045 -63.6617 -88.3186 -55.6136 101.992 -60.3958 -9.83268 21.9527 2.99418 PRESSAVG: 993000 6.55946 -12.1959 -15.9994 -12.196 13.5113 -5.03985 -15.9994 -5.03983 -41.9873 GPRESSAVG: 993000 6.63346 -12.013 -15.952 -12.2159 13.3819 -5.27606 -15.853 -5.09157 -41.9382 TIMING: 993000 CPU: 2771.52, 0.00257046/step Wall: 2771.52, 0.00257046/step, 2.86107 hours remaining, 211.179688 MB of memory in use. ENERGY: 993000 592.6105 1803.7850 1747.2858 102.3504 -212602.0501 18150.8686 0.0000 0.0000 34576.4444 -155628.7054 299.8649 -190205.1497 -155536.8111 298.7445 -56.0043 -25.0195 560902.6343 -7.3055 -7.3076 PRESSURE: 994000 36.7447 69.3679 69.2665 69.3669 -315 125.581 69.2653 125.581 -76.3489 GPRESSURE: 994000 51.8687 42.2167 21.9726 72.5887 -262.117 132.72 33.9271 97.6533 -57.5191 PRESSAVG: 994000 -2.98576 32.4145 -1.38402 32.4145 42.8345 8.75072 -1.38399 8.75073 -36.6375 GPRESSAVG: 994000 -2.68726 32.5402 -1.1318 32.6123 43.0116 8.9883 -1.80056 8.62106 -37.0308 TIMING: 994000 CPU: 2774.08, 0.00255803/step Wall: 2774.08, 0.00255803/step, 2.84652 hours remaining, 211.382812 MB of memory in use. ENERGY: 994000 627.6894 1742.4804 1741.0228 101.3836 -211882.1266 17896.2618 0.0000 0.0000 34405.5842 -155367.7044 298.3831 -189773.2886 -155270.9004 298.5614 -118.2015 -89.2559 559156.4798 1.0704 1.0979 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: 995000 -137.016 -14.9762 -61.1172 -14.9757 -31.9756 11.1236 -61.1163 11.1236 -68.98 GPRESSURE: 995000 -76.9669 -5.1409 36.7523 -68.5395 -12.295 -17.6604 -59.536 25.6852 -47.3558 PRESSAVG: 995000 6.687 -5.20858 -25.06 -5.20855 -12.3192 -0.248011 -25.06 -0.248021 2.53035 GPRESSAVG: 995000 6.42541 -5.178 -24.7835 -5.18867 -12.229 -0.144106 -24.8072 -0.531106 2.81054 TIMING: 995000 CPU: 2776.67, 0.00258432/step Wall: 2776.67, 0.00258432/step, 2.87506 hours remaining, 211.382812 MB of memory in use. ENERGY: 995000 579.5070 1789.6791 1714.3973 103.1275 -211988.5473 17954.9175 0.0000 0.0000 34569.7875 -155277.1313 299.8071 -189846.9188 -155182.6445 299.4337 -79.3238 -45.5392 561628.0125 -1.0340 -0.9977 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 995000 PRESSURE: 996000 132.843 -94.0798 -113.518 -94.0792 52.4685 91.9734 -113.517 91.9716 -183.79 GPRESSURE: 996000 132.706 -79.6284 -57.8316 -138.131 111.349 61.4219 -183.46 111.809 -139.238 PRESSAVG: 996000 -3.68843 -3.49344 -14.9522 -3.49344 6.14332 3.26105 -14.9522 3.26106 2.08172 GPRESSAVG: 996000 -3.71201 -3.54476 -15.1731 -3.20584 6.26901 2.74329 -15.1265 3.54721 1.94094 TIMING: 996000 CPU: 2779.24, 0.00257634/step Wall: 2779.24, 0.00257634/step, 2.86546 hours remaining, 211.382812 MB of memory in use. ENERGY: 996000 621.3650 1778.7384 1715.2806 94.8546 -212030.5792 18109.2977 0.0000 0.0000 34434.3311 -155276.7117 298.6324 -189711.0429 -155183.3957 299.1611 0.5071 34.9391 562171.8556 1.5122 1.4993 LDB: ============= START OF LOAD BALANCING ============== 2783.27 LDB: ============== END OF LOAD BALANCING =============== 2783.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2783.27 LDB: ============= START OF LOAD BALANCING ============== 2783.52 LDB: Largest compute 5842 load 0.023285 is 19.6% of average load 0.118965 LDB: Average compute 0.001342 is 1.1% of average load 0.118965 LDB: TIME 2783.53 LOAD: AVG 0.118965 MAX 0.165478 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.926 MB LDB: TIME 2783.53 LOAD: AVG 0.118965 MAX 0.165478 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: TIME 2783.53 LOAD: AVG 0.118965 MAX 0.165478 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2783.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2783.53 PRESSURE: 997000 116.981 -224.021 30.9106 -224.021 -57.4157 100.396 30.9106 100.396 17.7112 GPRESSURE: 997000 184.119 -256.129 46.7556 -163.435 -16.6159 102.552 101.717 114.727 -2.57704 PRESSAVG: 997000 15.2059 26.6222 -7.1993 26.6222 -4.6916 9.08559 -7.19925 9.08558 -13.1445 GPRESSAVG: 997000 15.3649 26.6474 -7.19435 26.3585 -4.72964 9.09208 -7.11611 9.24866 -13.5215 TIMING: 997000 CPU: 2781.82, 0.00257378/step Wall: 2781.82, 0.00257378/step, 2.8619 hours remaining, 208.617188 MB of memory in use. ENERGY: 997000 594.0743 1744.0267 1739.5690 107.9222 -212238.5042 18231.1782 0.0000 0.0000 34600.1131 -155221.6207 300.0701 -189821.7338 -155120.7506 299.8607 25.7587 54.9754 561474.3064 -0.8767 -0.9621 PRESSURE: 998000 -69.7384 -20.906 -38.0431 -20.9047 24.9686 52.9605 -38.0426 52.961 245.593 GPRESSURE: 998000 -0.000411208 -48.4693 5.52117 -45.8881 59.0183 99.1946 -20.3328 63.7894 240.071 PRESSAVG: 998000 -21.8638 14.1449 27.2403 14.145 -6.16669 1.70014 27.2403 1.70018 42.5411 GPRESSAVG: 998000 -21.9041 14.2764 26.76 14.4146 -6.02984 2.00586 27.8737 1.43339 42.7508 TIMING: 998000 CPU: 2784.38, 0.00256202/step Wall: 2784.38, 0.00256202/step, 2.84811 hours remaining, 208.617188 MB of memory in use. ENERGY: 998000 591.6001 1771.5991 1733.2222 99.4365 -212298.6836 18293.1297 0.0000 0.0000 34527.1583 -155282.5378 299.4374 -189809.6961 -155186.0901 299.7888 66.9412 99.6964 559959.6855 4.8369 4.9390 PRESSURE: 999000 -76.2312 67.1175 89.8783 67.1166 -88.7138 109.973 89.8779 109.973 29.6428 GPRESSURE: 999000 -37.1464 134.196 30.625 -53.1956 -58.0971 129.805 157.46 60.1505 57.8817 PRESSAVG: 999000 -13.336 15.5549 1.19542 15.5549 3.90736 -1.97326 1.19546 -1.97325 6.82152 GPRESSAVG: 999000 -13.4046 15.7231 1.7058 15.1181 4.12792 -2.02549 0.923523 -2.30051 6.74326 TIMING: 999000 CPU: 2786.94, 0.00256644/step Wall: 2786.94, 0.00256644/step, 2.85231 hours remaining, 208.617188 MB of memory in use. ENERGY: 999000 586.4064 1775.2987 1729.2188 97.6336 -212114.2310 18047.1704 0.0000 0.0000 34426.8976 -155451.6056 298.5679 -189878.5031 -155347.6759 299.0561 -45.1008 -12.4539 561332.4709 -0.8690 -0.8445 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 154.412 89.5185 -26.1577 89.5188 18.3022 97.3695 -26.1596 97.3694 366.569 GPRESSURE: 1000000 186.228 134.005 74.6871 105.689 66.2095 160.987 -34.6208 79.2386 376.918 PRESSAVG: 1000000 -22.0255 -5.22939 -14.8766 -5.2294 -13.2508 -15.3694 -14.8766 -15.3694 49.6461 GPRESSAVG: 1000000 -21.9786 -5.35337 -15.0382 -5.22056 -13.1605 -15.7978 -14.983 -14.6702 49.6074 TIMING: 1000000 CPU: 2789.81, 0.00286633/step Wall: 2789.81, 0.00286633/step, 3.18481 hours remaining, 208.617188 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: 1000000 585.5286 1840.9335 1750.5119 115.4870 -212955.7629 18608.5138 0.0000 0.0000 34427.0713 -155627.7168 298.5694 -190054.7881 -155538.9883 298.9111 179.7609 209.7851 559590.4014 4.7900 4.8228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1000000 LDB: ============= START OF LOAD BALANCING ============== 2793.84 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2793.84 LDB: =============== DONE WITH MIGRATION ================ 2793.84 LDB: ============= START OF LOAD BALANCING ============== 2794.1 LDB: Largest compute 5842 load 0.022405 is 18.8% of average load 0.119003 LDB: Average compute 0.001347 is 1.1% of average load 0.119003 LDB: TIME 2794.1 LOAD: AVG 0.119003 MAX 0.166509 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.137 MB LDB: TIME 2794.1 LOAD: AVG 0.119003 MAX 0.166509 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 2794.1 LOAD: AVG 0.119003 MAX 0.166509 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2794.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2794.11 PRESSURE: 1001000 -5.45554 -142.239 22.8519 -142.239 -17.791 105.569 22.8519 105.569 -89.7661 GPRESSURE: 1001000 67.5184 -97.8807 63.0305 -166.641 -27.0799 47.7373 70.4797 102.555 -50.3086 PRESSAVG: 1001000 12.0725 -7.83023 -5.42766 -7.83019 -18.9551 -0.549469 -5.4277 -0.54949 12.7013 GPRESSAVG: 1001000 12.0878 -8.33909 -5.41023 -6.94906 -18.9245 -0.650348 -5.14931 -0.664511 12.6433 TIMING: 1001000 CPU: 2792.39, 0.00258199/step Wall: 2792.39, 0.00258199/step, 2.86816 hours remaining, 208.242188 MB of memory in use. ENERGY: 1001000 570.2872 1726.4832 1730.7478 97.9923 -212177.1654 17931.2934 0.0000 0.0000 34476.2966 -155644.0647 298.9963 -190120.3614 -155550.5387 299.2638 -37.6709 -3.2900 560354.5150 1.9395 1.9355 PRESSURE: 1002000 -197.851 -43.9178 64.1281 -43.9179 -75.382 -49.9574 64.1284 -49.9583 -84.1029 GPRESSURE: 1002000 -166.17 -69.5536 26.9756 -9.96413 -64.2615 -102.305 93.5704 83.0836 -27.9853 PRESSAVG: 1002000 15.8401 11.097 6.25259 11.097 18.7988 2.41444 6.25256 2.41438 -20.0689 GPRESSAVG: 1002000 15.8507 11.422 6.00826 10.4064 18.592 3.23571 6.11071 2.48337 -20.0291 TIMING: 1002000 CPU: 2794.95, 0.0025614/step Wall: 2794.95, 0.0025614/step, 2.84458 hours remaining, 208.242188 MB of memory in use. ENERGY: 1002000 601.6497 1779.3449 1746.2760 105.4540 -212487.3406 18110.9116 0.0000 0.0000 34447.4153 -155696.2891 298.7458 -190143.7044 -155608.0712 298.6012 -119.1120 -86.1388 559694.9748 4.8567 4.8046 PRESSURE: 1003000 36.0048 -37.9398 119.578 -37.9399 -109.425 88.3339 119.578 88.3347 -120.703 GPRESSURE: 1003000 45.8801 -41.877 84.1689 -21.467 -78.2987 66.4942 88.4214 114.073 -62.9335 PRESSAVG: 1003000 -10.0175 -38.3812 -6.81 -38.3812 -21.38 17.3281 -6.81007 17.3281 48.8732 GPRESSAVG: 1003000 -10.1512 -38.5349 -6.21165 -38.2071 -21.3326 17.2165 -6.76918 16.8691 49.121 TIMING: 1003000 CPU: 2797.52, 0.0025705/step Wall: 2797.52, 0.0025705/step, 2.85397 hours remaining, 208.242188 MB of memory in use. ENERGY: 1003000 620.1318 1756.3664 1725.0160 109.6503 -212328.4483 17963.0940 0.0000 0.0000 34282.1300 -155872.0598 297.3124 -190154.1898 -155769.6418 298.4227 -64.7079 -31.7840 559935.3738 5.8252 5.8790 PRESSURE: 1004000 44.6502 52.1174 -71.9212 52.1172 -1.80997 -40.4081 -71.9213 -40.4069 -204.57 GPRESSURE: 1004000 78.7827 70.4871 40.6684 40.8724 56.8956 -63.3734 -114.221 30.9593 -192.433 PRESSAVG: 1004000 -8.14242 -27.227 -10.8122 -27.227 26.2121 26.1775 -10.8122 26.1776 -11.2953 GPRESSAVG: 1004000 -7.7443 -27.3305 -10.6219 -27.1082 26.1081 25.7944 -10.7569 26.5128 -11.5905 TIMING: 1004000 CPU: 2800.09, 0.00256903/step Wall: 2800.09, 0.00256903/step, 2.85163 hours remaining, 208.242188 MB of memory in use. ENERGY: 1004000 619.9239 1733.8867 1729.5620 100.2242 -212671.2960 18402.2197 0.0000 0.0000 34483.2130 -155602.2665 299.0563 -190085.4796 -155504.8764 298.0707 -53.9101 -18.9183 560326.3077 2.2581 2.2577 LDB: ============= START OF LOAD BALANCING ============== 2804.12 LDB: ============== END OF LOAD BALANCING =============== 2804.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2804.12 LDB: ============= START OF LOAD BALANCING ============== 2804.38 LDB: Largest compute 5842 load 0.022658 is 19.0% of average load 0.119031 LDB: Average compute 0.001344 is 1.1% of average load 0.119031 LDB: TIME 2804.38 LOAD: AVG 0.119031 MAX 0.167832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.5 MB LDB: TIME 2804.38 LOAD: AVG 0.119031 MAX 0.167832 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.703 MB LDB: TIME 2804.38 LOAD: AVG 0.119031 MAX 0.167832 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2804.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2804.39 PRESSURE: 1005000 250.486 -126.096 -44.8641 -126.096 183.092 144.9 -44.8646 144.899 47.8956 GPRESSURE: 1005000 234.928 -68.0206 2.2135 -128.616 256.695 93.6362 -82.8795 243.309 91.5909 PRESSAVG: 1005000 -21.4654 17.1373 -26.0384 17.1373 70.1791 9.09684 -26.0384 9.09689 -39.0611 GPRESSAVG: 1005000 -21.4997 16.7558 -25.686 17.1082 70.417 9.48802 -26.274 8.84654 -39.1681 TIMING: 1005000 CPU: 2802.67, 0.00257838/step Wall: 2802.67, 0.00257838/step, 2.86129 hours remaining, 209.523438 MB of memory in use. ENERGY: 1005000 599.8045 1871.8451 1746.3605 110.3117 -212785.3089 18570.8382 0.0000 0.0000 34370.0286 -155516.1202 298.0747 -189886.1489 -155427.8671 298.5506 160.4910 194.4046 560643.8385 3.2175 3.2497 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 -67.4592 17.8701 -54.815 17.8711 -63.945 74.1544 -54.8153 74.1544 118.991 GPRESSURE: 1006000 -8.09889 30.2383 -40.2811 -28.2333 -66.3583 30.1252 -95.1831 117.224 154.667 PRESSAVG: 1006000 18.9204 -6.31101 -7.93913 -6.31104 13.5243 -21.8809 -7.93913 -21.8809 -25.4945 GPRESSAVG: 1006000 19.043 -6.24429 -8.17348 -6.05501 13.6159 -22.1806 -7.53926 -21.629 -25.5315 TIMING: 1006000 CPU: 2805.32, 0.00264884/step Wall: 2805.32, 0.00264884/step, 2.93874 hours remaining, 209.851562 MB of memory in use. ENERGY: 1006000 593.6673 1761.3269 1733.7857 111.9507 -212468.8693 18296.3460 0.0000 0.0000 34539.3138 -155432.4788 299.5428 -189971.7926 -155337.1235 298.6120 -4.1378 26.7365 562693.9913 2.3167 2.3758 PRESSURE: 1007000 3.35771 29.6865 -18.8974 29.686 -84.8265 -30.4756 -18.8968 -30.4751 -64.9663 GPRESSURE: 1007000 24.0368 55.3515 4.55443 24.4379 -25.8798 -84.8775 16.2596 57.9221 -44.3276 PRESSAVG: 1007000 -30.421 -41.3625 26.6802 -41.3625 24.4859 -0.998652 26.6803 -0.998655 -4.65857 GPRESSAVG: 1007000 -30.5777 -41.1559 26.6033 -41.5833 24.5886 -1.48417 26.6462 -0.866739 -4.50801 TIMING: 1007000 CPU: 2807.89, 0.00256956/step Wall: 2807.89, 0.00256956/step, 2.85007 hours remaining, 209.851562 MB of memory in use. ENERGY: 1007000 611.1616 1801.2703 1701.5160 101.9175 -212542.0588 18347.1347 0.0000 0.0000 34445.5413 -155533.5173 298.7296 -189979.0586 -155433.5595 298.6991 -48.8117 -15.3902 562002.9250 -3.5312 -3.4990 PRESSURE: 1008000 -160.046 -12.36 -38.8733 -12.3582 -104.699 -12.1088 -38.8734 -12.1091 -98.1504 GPRESSURE: 1008000 -115.147 -29.1441 -62.9262 -44.3199 -108.406 45.6248 -44.6193 -20.8627 -39.8756 PRESSAVG: 1008000 -6.06798 9.79172 27.5343 9.79173 -7.12357 -16.4879 27.5343 -16.4879 3.12718 GPRESSAVG: 1008000 -6.03244 9.66955 27.0164 9.63165 -7.25148 -15.6706 27.4967 -16.4485 3.06592 TIMING: 1008000 CPU: 2810.47, 0.00257962/step Wall: 2810.47, 0.00257962/step, 2.86051 hours remaining, 209.851562 MB of memory in use. ENERGY: 1008000 619.3947 1841.5728 1735.2819 95.2348 -212250.7405 18182.9497 0.0000 0.0000 34465.0244 -155311.2822 298.8986 -189776.3067 -155214.0912 299.4240 -120.9654 -87.8097 562229.0689 -3.3548 -3.4060 LDB: ============= START OF LOAD BALANCING ============== 2814.5 LDB: ============== END OF LOAD BALANCING =============== 2814.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2814.5 LDB: ============= START OF LOAD BALANCING ============== 2814.76 LDB: Largest compute 5842 load 0.022993 is 19.3% of average load 0.119025 LDB: Average compute 0.001348 is 1.1% of average load 0.119025 LDB: TIME 2814.76 LOAD: AVG 0.119025 MAX 0.166024 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.07 MB LDB: TIME 2814.76 LOAD: AVG 0.119025 MAX 0.166024 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.273 MB LDB: TIME 2814.76 LOAD: AVG 0.119025 MAX 0.166024 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2814.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2814.77 PRESSURE: 1009000 -39.5516 -13.6066 78.308 -13.6052 -80.4995 77.8241 78.3081 77.8213 17.8949 GPRESSURE: 1009000 -54.1613 -27.4164 69.3864 -67.6353 13.0032 79.3215 101.436 25.279 33.7198 PRESSAVG: 1009000 -0.162163 -14.366 -10.8117 -14.366 -11.7808 13.9524 -10.8117 13.9524 15.2487 GPRESSAVG: 1009000 -0.1407 -14.2697 -10.8189 -14.0919 -11.7415 13.2746 -10.71 13.5701 15.2759 TIMING: 1009000 CPU: 2813.05, 0.00258499/step Wall: 2813.05, 0.00258499/step, 2.86575 hours remaining, 208.753906 MB of memory in use. ENERGY: 1009000 580.7330 1810.6012 1733.8863 101.2721 -212108.1864 18135.4384 0.0000 0.0000 34562.5532 -155183.7021 299.7444 -189746.2553 -155094.0700 298.8903 -34.0520 -2.4794 562272.7345 1.1019 1.1312 PRESSURE: 1010000 31.9407 -62.0064 40.8432 -62.0064 -77.1521 -62.4441 40.8438 -62.4455 183.448 GPRESSURE: 1010000 62.3984 -27.4878 74.9387 -105.752 -14.3999 -10.9506 36.5348 -57.9444 173.233 PRESSAVG: 1010000 6.26372 -5.67596 3.60825 -5.67597 -14.7844 -31.4583 3.60822 -31.4583 19.4946 GPRESSAVG: 1010000 6.14459 -5.00377 3.42343 -6.26218 -14.8028 -30.8611 3.56144 -31.3075 19.4418 TIMING: 1010000 CPU: 2815.63, 0.00257349/step Wall: 2815.63, 0.00257349/step, 2.85229 hours remaining, 208.753906 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: 1010000 619.4830 1766.0948 1741.7446 103.6265 -212101.1616 18287.1837 0.0000 0.0000 34406.1551 -155176.8739 298.3880 -189583.0290 -155089.1732 299.8217 46.0790 73.7439 562040.3672 3.6580 3.5945 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 -160.227 -19.4764 15.1548 -19.4764 -26.895 95.6789 15.1537 95.6793 72.9426 GPRESSURE: 1011000 -162.648 -9.09508 4.51201 -74.9777 60.6206 140.547 49.9017 93.0638 86.0935 PRESSAVG: 1011000 41.6292 -3.33876 -9.14233 -3.33877 3.43083 11.4406 -9.14231 11.4406 -22.1116 GPRESSAVG: 1011000 41.5446 -3.83045 -8.83954 -3.19688 3.57654 10.879 -9.24509 11.1824 -21.9308 TIMING: 1011000 CPU: 2818.3, 0.00267517/step Wall: 2818.3, 0.00267517/step, 2.96423 hours remaining, 208.878906 MB of memory in use. ENERGY: 1011000 593.9851 1759.6700 1710.7163 98.1720 -212057.0728 18166.0507 0.0000 0.0000 34472.7323 -155255.7464 298.9654 -189728.4787 -155164.9880 299.6550 -38.0598 -5.3111 562857.6956 7.6495 7.7301 PRESSURE: 1012000 290.521 -203.13 61.2537 -203.13 -92.6273 -91.0277 61.2534 -91.0284 185.462 GPRESSURE: 1012000 371.284 -231.688 45.0508 -188.236 -119.535 -215.716 49.1673 8.50727 213.136 PRESSAVG: 1012000 13.0622 -4.6586 -1.2774 -4.65862 -11.1877 -13.4199 -1.27742 -13.4199 13.124 GPRESSAVG: 1012000 13.48 -4.15828 -1.27634 -4.85261 -11.8989 -13.2673 -1.23169 -13.2748 13.0532 TIMING: 1012000 CPU: 2820.87, 0.00257123/step Wall: 2820.87, 0.00257123/step, 2.84835 hours remaining, 208.878906 MB of memory in use. ENERGY: 1012000 607.5303 1752.7721 1703.0056 105.6977 -212499.4252 18480.0130 0.0000 0.0000 34573.2555 -155277.1510 299.8372 -189850.4065 -155184.0173 299.7372 127.7852 154.9615 562125.5790 4.9995 4.8781 LDB: ============= START OF LOAD BALANCING ============== 2824.9 LDB: ============== END OF LOAD BALANCING =============== 2824.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2824.9 LDB: ============= START OF LOAD BALANCING ============== 2825.16 LDB: Largest compute 5842 load 0.022076 is 18.6% of average load 0.119001 LDB: Average compute 0.001346 is 1.1% of average load 0.119001 LDB: TIME 2825.16 LOAD: AVG 0.119001 MAX 0.169312 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.754 MB LDB: TIME 2825.16 LOAD: AVG 0.119001 MAX 0.169312 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: TIME 2825.16 LOAD: AVG 0.119001 MAX 0.169312 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: ============== END OF LOAD BALANCING =============== 2825.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2825.17 PRESSURE: 1013000 -49.0952 56.9721 47.69 56.9715 108.594 -55.8366 47.6901 -55.8371 35.7885 GPRESSURE: 1013000 -18.6006 69.3251 86.6363 4.47855 158.742 -11.3361 72.3947 -53.059 61.0914 PRESSAVG: 1013000 23.4404 -4.51507 -35.5747 -4.5151 -15.8436 2.61699 -35.5747 2.61698 4.35839 GPRESSAVG: 1013000 22.8982 -4.32221 -35.9338 -4.83289 -15.4408 2.43397 -35.3444 2.29524 4.25461 TIMING: 1013000 CPU: 2823.45, 0.00257581/step Wall: 2823.45, 0.00257581/step, 2.85271 hours remaining, 209.269531 MB of memory in use. ENERGY: 1013000 602.7479 1768.3350 1725.5422 106.1667 -212398.6279 18345.9431 0.0000 0.0000 34723.9216 -155125.9715 301.1439 -189849.8931 -155031.9924 299.8271 31.7623 67.0775 560761.1895 3.9851 3.9040 PRESSURE: 1014000 102.632 -106.584 -43.6567 -106.583 -104.089 -103.727 -43.6556 -103.726 24.8002 GPRESSURE: 1014000 91.5704 -132.957 -74.4128 -202.424 -68.1581 -84.0369 15.7866 -109.069 119.007 PRESSAVG: 1014000 -28.2051 -30.1819 -1.47672 -30.1818 -18.118 -16.6673 -1.47671 -16.6673 43.2328 GPRESSAVG: 1014000 -28.0261 -30.6157 -1.46377 -29.4472 -18.3005 -16.5014 -1.68582 -16.3908 43.1525 TIMING: 1014000 CPU: 2826.01, 0.00255571/step Wall: 2826.01, 0.00255571/step, 2.82974 hours remaining, 209.472656 MB of memory in use. ENERGY: 1014000 613.1914 1773.0646 1735.1318 107.7734 -212493.3395 18385.6134 0.0000 0.0000 34734.1525 -155144.4124 301.2326 -189878.5650 -155051.2211 300.2418 7.7809 47.4732 560907.7573 -1.0301 -1.0580 PRESSURE: 1015000 225.23 138.35 64.8516 138.35 112.067 -48.3984 64.8522 -48.3975 139.153 GPRESSURE: 1015000 269.958 32.5883 85.009 207.851 188.558 29.0673 108.211 -188.488 111.403 PRESSAVG: 1015000 -21.9112 33.8869 20.601 33.8869 8.18724 -32.5803 20.601 -32.5802 10.4428 GPRESSAVG: 1015000 -22.0588 33.9501 20.9422 34.2699 8.26544 -32.1291 20.7723 -32.5775 10.2552 TIMING: 1015000 CPU: 2828.56, 0.0025587/step Wall: 2828.56, 0.0025587/step, 2.83234 hours remaining, 209.472656 MB of memory in use. ENERGY: 1015000 597.6340 1790.9282 1713.2713 95.4952 -212335.6503 18445.4494 0.0000 0.0000 34529.6644 -155163.2078 299.4592 -189692.8722 -155073.3501 299.3796 158.8167 189.9730 561235.2412 -1.0937 -1.1794 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 276.356 -92.2176 75.1472 -92.2176 80.1527 -30.4504 75.1473 -30.4489 -34.3936 GPRESSURE: 1016000 333.49 -37.933 106.759 -126.619 107.108 -47.8682 34.7372 -6.77408 -7.87576 PRESSAVG: 1016000 5.8424 -28.0601 3.30825 -28.0601 -3.07769 -5.89757 3.30827 -5.89758 -4.44482 GPRESSAVG: 1016000 5.95712 -27.9612 3.13627 -28.464 -3.33735 -6.41134 2.85572 -5.80881 -4.04923 TIMING: 1016000 CPU: 2831.55, 0.00298916/step Wall: 2831.55, 0.00298916/step, 3.30801 hours remaining, 209.472656 MB of memory in use. ENERGY: 1016000 582.9396 1738.3224 1743.3871 100.6942 -212797.3733 18578.0167 0.0000 0.0000 34577.4136 -155476.5998 299.8733 -190054.0134 -155384.3847 298.8048 107.3715 144.2407 562834.4812 -0.5600 -0.4765 LDB: ============= START OF LOAD BALANCING ============== 2835.58 LDB: ============== END OF LOAD BALANCING =============== 2835.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2835.58 LDB: ============= START OF LOAD BALANCING ============== 2835.84 LDB: Largest compute 5842 load 0.023339 is 19.6% of average load 0.119017 LDB: Average compute 0.001347 is 1.1% of average load 0.119017 LDB: TIME 2835.84 LOAD: AVG 0.119017 MAX 0.16757 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.012 MB LDB: TIME 2835.84 LOAD: AVG 0.119017 MAX 0.16757 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.012 MB LDB: TIME 2835.84 LOAD: AVG 0.119017 MAX 0.16757 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.012 MB LDB: ============== END OF LOAD BALANCING =============== 2835.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2835.85 PRESSURE: 1017000 -181.499 58.6605 -159.702 58.6604 -62.7082 -113.305 -159.702 -113.305 -104.892 GPRESSURE: 1017000 -115.206 41.3103 -201.424 99.4909 -4.94101 -36.7347 -198.937 -96.7839 -121.174 PRESSAVG: 1017000 16.7626 -6.93561 -11.2238 -6.93559 43.865 40.1369 -11.2238 40.1369 -59.0684 GPRESSAVG: 1017000 16.8552 -7.10471 -11.1883 -6.98938 44.1418 40.1913 -10.9525 39.9216 -59.3533 TIMING: 1017000 CPU: 2834.13, 0.00257921/step Wall: 2834.13, 0.00257921/step, 2.85361 hours remaining, 210.410156 MB of memory in use. ENERGY: 1017000 650.4508 1758.8879 1732.6464 97.5749 -212283.0345 18144.3189 0.0000 0.0000 34400.2511 -155498.9044 298.3368 -189899.1555 -155407.1837 298.4060 -116.3665 -80.4403 562042.0352 0.5197 0.5479 PRESSURE: 1018000 82.5848 6.67403 -125.87 6.6736 234.193 -103.596 -125.87 -103.596 -31.6979 GPRESSURE: 1018000 115.469 -16.7927 -159.008 9.06447 229.976 -74.1969 -73.7145 -115.231 36.8326 PRESSAVG: 1018000 13.2164 -15.9395 -24.5106 -15.9395 -20.2508 9.41488 -24.5106 9.41487 0.750533 GPRESSAVG: 1018000 13.2348 -15.9989 -24.8547 -15.878 -20.4519 9.80107 -23.9562 9.34928 0.969773 TIMING: 1018000 CPU: 2836.69, 0.00256186/step Wall: 2836.69, 0.00256186/step, 2.83371 hours remaining, 210.609375 MB of memory in use. ENERGY: 1018000 581.1243 1800.6194 1718.5030 113.6468 -212777.5926 18501.8884 0.0000 0.0000 34459.0855 -155602.7251 298.8471 -190061.8106 -155517.8282 298.7787 95.0265 127.4259 561416.3338 -2.0946 -2.0824 PRESSURE: 1019000 -272.791 107.207 40.8425 107.208 -394.419 19.4449 40.8427 19.4439 -173.462 GPRESSURE: 1019000 -254.809 61.9566 62.8573 174.291 -331.086 -39.2821 -46.2507 119.37 -155.697 PRESSAVG: 1019000 9.74819 -23.9581 6.46024 -23.9581 -24.8116 10.235 6.46024 10.2349 20.9146 GPRESSAVG: 1019000 9.69215 -24.2484 6.72149 -23.8742 -24.7593 10.3189 6.13422 10.6439 20.9096 TIMING: 1019000 CPU: 2839.26, 0.00256476/step Wall: 2839.26, 0.00256476/step, 2.8362 hours remaining, 210.609375 MB of memory in use. ENERGY: 1019000 627.3081 1775.1578 1712.3542 97.4273 -211970.2396 17911.6193 0.0000 0.0000 34558.1914 -155288.1816 299.7066 -189846.3730 -155196.9057 298.9147 -280.2239 -247.1974 562143.6508 1.9504 1.9475 PRESSURE: 1020000 127.657 156.828 -38.6917 156.828 79.1733 62.7562 -38.6913 62.7567 177.073 GPRESSURE: 1020000 183.726 99.9961 -51.1128 136.576 147.374 56.6258 18.7771 62.1202 156.161 PRESSAVG: 1020000 41.1993 -20.5208 8.4556 -20.5208 -24.226 -5.57707 8.45556 -5.57708 -31.9641 GPRESSAVG: 1020000 41.2135 -20.8233 8.63108 -20.5092 -24.234 -5.61964 8.48706 -5.65646 -31.9052 TIMING: 1020000 CPU: 2841.82, 0.00255921/step Wall: 2841.82, 0.00255921/step, 2.82935 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: 1020000 577.2039 1837.9694 1728.6787 98.0850 -212334.8865 18363.0832 0.0000 0.0000 34666.8704 -155062.9960 300.6491 -189729.8664 -154976.1024 299.8126 127.9680 162.4203 562535.2383 -4.9969 -4.9752 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 ============== 2846.02 LDB: ============== END OF LOAD BALANCING =============== 2846.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2846.02 LDB: ============= START OF LOAD BALANCING ============== 2846.27 LDB: Largest compute 5842 load 0.021978 is 18.5% of average load 0.118929 LDB: Average compute 0.001345 is 1.1% of average load 0.118929 LDB: TIME 2846.28 LOAD: AVG 0.118929 MAX 0.165608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.84 MB LDB: TIME 2846.28 LOAD: AVG 0.118929 MAX 0.165608 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.988 MB LDB: TIME 2846.28 LOAD: AVG 0.118929 MAX 0.165608 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2846.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2846.28 PRESSURE: 1021000 -125.928 41.0865 93.8149 41.087 -244.393 -24.3159 93.8159 -24.3159 -124.958 GPRESSURE: 1021000 -146.952 -41.1378 153.484 10.454 -203.017 -18.0592 57.5206 16.8772 -46.0511 PRESSAVG: 1021000 4.67961 3.27727 -9.40907 3.27726 -28.2682 13.8374 -9.40906 13.8374 33.0212 GPRESSAVG: 1021000 4.90386 3.45396 -9.79889 2.77868 -28.0408 13.4918 -9.35634 14.0083 32.7818 TIMING: 1021000 CPU: 2844.57, 0.00274662/step Wall: 2844.57, 0.00274662/step, 3.03578 hours remaining, 208.359375 MB of memory in use. ENERGY: 1021000 599.6580 1758.7904 1741.8418 100.9694 -212261.3452 17994.0771 0.0000 0.0000 34712.5323 -155353.4760 301.0451 -190066.0084 -155258.1525 299.2471 -165.0929 -132.0067 562085.8223 3.1442 3.2149 PRESSURE: 1022000 169.504 -78.0643 -29.78 -78.0645 239.596 -35.6701 -29.7794 -35.6702 -41.0301 GPRESSURE: 1022000 256.483 -60.0909 14.1201 -99.7555 266.899 -61.1904 -58.5197 31.7132 -59.0719 PRESSAVG: 1022000 -28.2516 14.8978 19.4167 14.8977 16.0025 -26.361 19.4167 -26.361 16.1544 GPRESSAVG: 1022000 -28.1762 14.8721 19.7694 14.8102 15.9905 -26.1587 19.3467 -26.6426 16.0611 TIMING: 1022000 CPU: 2847.12, 0.00255548/step Wall: 2847.12, 0.00255548/step, 2.82381 hours remaining, 208.359375 MB of memory in use. ENERGY: 1022000 600.4239 1753.0899 1709.5150 97.3536 -212136.4068 18324.9291 0.0000 0.0000 34336.8950 -155314.2004 297.7874 -189651.0953 -155220.8007 299.2763 122.6900 154.7700 560064.9437 1.3018 1.2918 PRESSURE: 1023000 59.0823 -15.6076 -54.327 -15.6088 60.9732 -31.2627 -54.3271 -31.2635 349.34 GPRESSURE: 1023000 28.35 -17.7169 -75.926 6.89153 136.925 40.3682 -28.8113 -73.3101 406.482 PRESSAVG: 1023000 -20.7783 -15.5284 -18.9256 -15.5284 41.0998 -6.07305 -18.9257 -6.07307 -9.0373 GPRESSAVG: 1023000 -20.7296 -15.8119 -18.9919 -15.1309 41.0608 -6.08725 -19.1916 -5.84266 -8.70956 TIMING: 1023000 CPU: 2849.68, 0.00255535/step Wall: 2849.68, 0.00255535/step, 2.82295 hours remaining, 208.359375 MB of memory in use. ENERGY: 1023000 603.2691 1791.5917 1701.4534 84.4773 -212950.6341 18602.4040 0.0000 0.0000 34875.7286 -155291.7100 302.4604 -190167.4386 -155196.0425 299.6074 156.4651 190.5854 562421.4701 3.7614 3.8739 PRESSURE: 1024000 -97.8823 -33.4063 131.326 -33.407 28.5542 32.2572 131.326 32.2586 -122.337 GPRESSURE: 1024000 -126.533 -54.7604 174.115 14.9402 68.5405 104.796 -4.76563 -2.42077 -28.4861 PRESSAVG: 1024000 -19.6318 5.69047 -2.72664 5.69048 -11.1044 5.17227 -2.72663 5.17221 48.0148 GPRESSAVG: 1024000 -19.623 5.98958 -2.39848 5.67145 -10.9832 5.24376 -3.14691 5.14563 48.0504 TIMING: 1024000 CPU: 2852.23, 0.00255443/step Wall: 2852.23, 0.00255443/step, 2.82122 hours remaining, 208.359375 MB of memory in use. ENERGY: 1024000 614.1763 1794.2597 1732.1302 102.4725 -212169.5600 18200.1431 0.0000 0.0000 34576.4624 -155149.9157 299.8650 -189726.3781 -155058.3610 300.1791 -63.8882 -28.8261 562346.5876 5.7595 5.8147 LDB: ============= START OF LOAD BALANCING ============== 2856.26 LDB: ============== END OF LOAD BALANCING =============== 2856.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2856.26 LDB: ============= START OF LOAD BALANCING ============== 2856.51 LDB: Largest compute 5842 load 0.021881 is 18.4% of average load 0.119007 LDB: Average compute 0.001343 is 1.1% of average load 0.119007 LDB: TIME 2856.52 LOAD: AVG 0.119007 MAX 0.164653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.957 MB LDB: TIME 2856.52 LOAD: AVG 0.119007 MAX 0.164653 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.977 MB LDB: TIME 2856.52 LOAD: AVG 0.119007 MAX 0.164653 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.977 MB LDB: ============== END OF LOAD BALANCING =============== 2856.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2856.52 WRITING VELOCITIES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1025000 -58.2345 2.571 -5.2571 2.57114 -124.758 24.8503 -5.25651 24.8503 106.343 GPRESSURE: 1025000 -8.51208 -67.6603 -39.1616 83.7166 -11.5805 12.1024 78.1708 88.1795 42.8599 PRESSAVG: 1025000 -25.1974 12.064 15.0695 12.064 15.2474 -7.18093 15.0695 -7.18095 3.44681 GPRESSAVG: 1025000 -25.4202 11.5392 14.6633 11.9613 15.6143 -7.1925 15.4174 -7.32212 3.41544 TIMING: 1025000 CPU: 2855.09, 0.00286339/step Wall: 2855.09, 0.00286339/step, 3.16166 hours remaining, 208.300781 MB of memory in use. ENERGY: 1025000 609.5990 1788.3225 1718.3762 121.5543 -212447.4043 18372.5154 0.0000 0.0000 34954.4594 -154882.5774 303.1432 -189837.0368 -154779.7750 300.2366 -25.5498 7.5891 563261.8276 -2.1677 -2.1301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1025000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1025000 WRITING COORDINATES TO RESTART FILE AT STEP 1025000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1026000 119.246 200.615 -198.905 200.614 -279.909 65.4964 -198.905 65.4963 25.6579 GPRESSURE: 1026000 112.66 174.975 -272.186 218.54 -181.962 68.0358 -39.1167 59.633 33.4644 PRESSAVG: 1026000 3.94503 15.0412 9.97717 15.0412 8.71249 19.9381 9.97714 19.9381 0.622548 GPRESSAVG: 1026000 3.96543 15.4238 9.95058 14.7551 8.74325 20.2461 10.1217 20.0185 0.545331 TIMING: 1026000 CPU: 2857.78, 0.00268463/step Wall: 2857.78, 0.00268463/step, 2.96353 hours remaining, 208.300781 MB of memory in use. ENERGY: 1026000 615.1217 1798.5655 1748.3757 99.0284 -211888.5752 18063.3399 0.0000 0.0000 34564.0774 -155000.0665 299.7576 -189564.1439 -154910.9220 300.2937 -45.0017 -11.9460 562134.0555 4.4267 4.4180 PRESSURE: 1027000 -152.768 6.83424 -160.441 6.83374 -183.257 128.096 -160.442 128.097 -197.156 GPRESSURE: 1027000 -146.506 -40.5299 -72.8237 43.5116 -156.545 100.084 -111.155 114.746 -125.462 PRESSAVG: 1027000 7.46647 -0.60445 -31.3165 -0.604424 25.3204 9.93852 -31.3165 9.93852 -23.6423 GPRESSAVG: 1027000 7.70386 -0.795644 -30.993 -0.492575 24.8711 9.63375 -31.1371 10.0984 -23.4703 TIMING: 1027000 CPU: 2860.34, 0.00255761/step Wall: 2860.34, 0.00255761/step, 2.8226 hours remaining, 208.300781 MB of memory in use. ENERGY: 1027000 643.2829 1767.4697 1728.1026 97.6900 -211826.7515 18004.7693 0.0000 0.0000 34674.8514 -154910.5856 300.7183 -189585.4369 -154813.0063 300.2342 -177.7270 -142.8380 562563.8533 3.0482 3.0349 PRESSURE: 1028000 -56.5694 85.5684 -107.417 85.5678 -164.614 111.257 -107.417 111.257 -260.657 GPRESSURE: 1028000 -21.1837 91.6927 -135.531 57.8608 -113.77 53.7283 -68.4763 127.925 -250.887 PRESSAVG: 1028000 12.7167 8.96905 -30.3757 8.96905 -11.3897 12.5893 -30.3757 12.5892 1.91591 GPRESSAVG: 1028000 12.5945 8.53105 -30.9643 8.96063 -11.0709 12.4641 -30.3024 12.3599 1.84649 TIMING: 1028000 CPU: 2862.91, 0.002569/step Wall: 2862.91, 0.002569/step, 2.83447 hours remaining, 208.300781 MB of memory in use. ENERGY: 1028000 585.1308 1768.1099 1753.7881 103.2490 -211572.4795 17908.6148 0.0000 0.0000 34477.8939 -154975.6930 299.0102 -189453.5869 -154886.5403 300.0309 -160.6133 -128.6138 563240.4070 1.0810 1.1234 LDB: ============= START OF LOAD BALANCING ============== 2866.93 LDB: ============== END OF LOAD BALANCING =============== 2866.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2866.93 LDB: ============= START OF LOAD BALANCING ============== 2867.19 LDB: Largest compute 5842 load 0.021411 is 18.0% of average load 0.118937 LDB: Average compute 0.001347 is 1.1% of average load 0.118937 LDB: TIME 2867.19 LOAD: AVG 0.118937 MAX 0.1648 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.789 MB LDB: TIME 2867.19 LOAD: AVG 0.118937 MAX 0.1648 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.789 MB LDB: TIME 2867.19 LOAD: AVG 0.118937 MAX 0.1648 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.789 MB LDB: ============== END OF LOAD BALANCING =============== 2867.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2867.2 PRESSURE: 1029000 -202.071 189.221 98.0245 189.22 -79.3886 11.0517 98.0242 11.0509 -37.3594 GPRESSURE: 1029000 -201.361 192.668 86.9663 182.791 17.9805 -30.8271 98.0704 0.722644 -28.9978 PRESSAVG: 1029000 -26.8885 9.96922 -0.857736 9.96924 -14.2448 17.7407 -0.857752 17.7407 34.3599 GPRESSAVG: 1029000 -26.5968 10.662 -0.793464 9.60124 -14.5242 18.0202 -0.747405 17.541 34.5538 TIMING: 1029000 CPU: 2865.48, 0.00257482/step Wall: 2865.48, 0.00257482/step, 2.84017 hours remaining, 210.871094 MB of memory in use. ENERGY: 1029000 598.3824 1743.1165 1737.3888 112.4598 -211855.0809 18010.8398 0.0000 0.0000 34382.9903 -155269.9034 298.1871 -189652.8937 -155179.2758 299.9490 -106.2730 -70.7926 562198.4115 -2.2578 -2.1891 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1030000 WRITING COORDINATES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1030000 -85.6469 46.3247 -53.2225 46.3237 -166.105 18.5851 -53.2238 18.5841 -284.306 GPRESSURE: 1030000 -77.4476 90.2346 -12.9652 83.5034 -105.869 -43.5782 33.4579 54.3072 -248.106 PRESSAVG: 1030000 4.01821 12.2037 20.5358 12.2037 13.2579 4.09924 20.5357 4.09921 -18.0878 GPRESSAVG: 1030000 3.84336 12.1994 20.4903 12.4768 13.4956 3.99499 20.4169 4.36165 -18.1821 TIMING: 1030000 CPU: 2868.12, 0.00264094/step Wall: 2868.12, 0.00264094/step, 2.91237 hours remaining, 210.882812 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: 1030000 573.7606 1799.5063 1730.5911 111.2996 -211951.5093 17879.5790 0.0000 0.0000 34555.9715 -155300.8014 299.6873 -189856.7729 -155206.5568 299.6228 -178.6859 -143.8078 562928.1053 -0.2706 -0.2811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1030000 WRITING VELOCITIES TO RESTART FILE AT STEP 1030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1031000 68.7596 -92.9968 19.5208 -92.9969 142.774 -95.4768 19.522 -95.4776 16.5534 GPRESSURE: 1031000 131.049 -76.2976 36.3415 -117.791 183.21 -96.8734 28.0781 -27.2288 4.70879 PRESSAVG: 1031000 43.95 -16.3489 -15.1418 -16.3489 -54.4898 -4.0601 -15.1418 -4.06007 -0.602166 GPRESSAVG: 1031000 44.2896 -16.7522 -15.2343 -16.3551 -54.792 -3.5633 -14.6207 -4.46781 -0.591235 TIMING: 1031000 CPU: 2870.69, 0.00256523/step Wall: 2870.69, 0.00256523/step, 2.82817 hours remaining, 210.882812 MB of memory in use. ENERGY: 1031000 574.5140 1756.9788 1720.7114 92.6969 -211918.1973 18135.0525 0.0000 0.0000 34640.9312 -154997.3125 300.4241 -189638.2437 -154907.8580 300.1207 76.0290 106.3225 560364.3337 -3.7140 -3.6979 PRESSURE: 1032000 -69.3119 -73.7406 -103.818 -73.7413 -100.476 7.8655 -103.816 7.86489 -72.5281 GPRESSURE: 1032000 -89.7145 -43.7099 -30.8549 -107.54 -36.0584 -11.2213 -203.132 -17.2268 -19.4222 PRESSAVG: 1032000 -10.0797 -19.3195 -2.60624 -19.3195 13.9369 21.7857 -2.60619 21.7857 6.14798 GPRESSAVG: 1032000 -10.3652 -18.7604 -2.63308 -19.2463 13.9824 21.4986 -2.37091 21.6461 6.5203 TIMING: 1032000 CPU: 2873.25, 0.00256142/step Wall: 2873.25, 0.00256142/step, 2.82325 hours remaining, 210.882812 MB of memory in use. ENERGY: 1032000 611.6578 1761.6413 1742.5876 101.1757 -212168.3412 18220.9806 0.0000 0.0000 34439.4071 -155290.8910 298.6764 -189730.2981 -155192.4287 299.6371 -80.7719 -48.3983 562773.8521 3.3351 3.3792 LDB: ============= START OF LOAD BALANCING ============== 2877.27 LDB: ============== END OF LOAD BALANCING =============== 2877.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2877.28 LDB: ============= START OF LOAD BALANCING ============== 2877.53 LDB: Largest compute 5842 load 0.021096 is 17.7% of average load 0.118951 LDB: Average compute 0.001340 is 1.1% of average load 0.118951 LDB: TIME 2877.54 LOAD: AVG 0.118951 MAX 0.164729 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.594 MB LDB: TIME 2877.54 LOAD: AVG 0.118951 MAX 0.164729 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: TIME 2877.54 LOAD: AVG 0.118951 MAX 0.164729 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2877.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2877.54 PRESSURE: 1033000 -215.617 120.281 146.954 120.282 -104.49 -23.8691 146.954 -23.8693 -285.36 GPRESSURE: 1033000 -163.657 127.435 204.757 121.812 -101.108 -57.492 67.6542 -21.2104 -236.806 PRESSAVG: 1033000 3.99184 -1.00216 -12.3861 -1.00212 -27.6336 14.1951 -12.3861 14.1951 10.0645 GPRESSAVG: 1033000 4.06193 -0.868417 -12.0248 -1.28981 -27.627 14.3935 -12.7578 14.3748 9.91499 TIMING: 1033000 CPU: 2875.82, 0.00257512/step Wall: 2875.82, 0.00257512/step, 2.83764 hours remaining, 209.523438 MB of memory in use. ENERGY: 1033000 628.8162 1752.5346 1732.2407 97.6159 -212167.5775 17962.0195 0.0000 0.0000 34416.1987 -155578.1519 298.4751 -189994.3506 -155479.1768 299.1678 -201.8224 -167.1902 561063.2840 -4.5258 -4.5500 PRESSURE: 1034000 388.093 -9.36662 68.8251 -9.36562 195.7 -77.4562 68.8254 -77.4557 172.998 GPRESSURE: 1034000 386.169 -83.4113 77.675 -1.48043 214.785 -51.6617 -11.571 -95.1661 253.097 PRESSAVG: 1034000 6.57108 24.7235 -11.6623 24.7235 11.1261 14.7783 -11.6622 14.7782 9.755 GPRESSAVG: 1034000 6.61615 24.5468 -11.9788 25.14 10.9775 14.959 -11.486 15.1342 9.98965 TIMING: 1034000 CPU: 2878.38, 0.00255641/step Wall: 2878.38, 0.00255641/step, 2.81631 hours remaining, 209.726562 MB of memory in use. ENERGY: 1034000 577.2286 1750.0024 1744.3995 96.4586 -212816.4409 18646.4331 0.0000 0.0000 34617.9189 -155383.9997 300.2245 -190001.9186 -155292.7516 298.5247 252.2634 284.6836 559899.4645 9.1507 9.1944 PRESSURE: 1035000 338.41 -129.982 -7.2989 -129.982 50.2485 -176.649 -7.29965 -176.649 -226.129 GPRESSURE: 1035000 320.77 -107.485 32.3194 -155.837 64.804 -103.065 23.1917 -219.789 -114.769 PRESSAVG: 1035000 -6.58529 31.9784 5.17732 31.9784 11.547 -14.7898 5.1773 -14.7898 9.02408 GPRESSAVG: 1035000 -6.54548 32.593 5.32977 31.6848 11.5153 -15.0782 4.88251 -14.6415 8.64701 TIMING: 1035000 CPU: 2880.93, 0.00255117/step Wall: 2880.93, 0.00255117/step, 2.80983 hours remaining, 209.726562 MB of memory in use. ENERGY: 1035000 605.1147 1710.2228 1738.8127 96.1373 -212206.2149 18346.6987 0.0000 0.0000 34133.7847 -155575.4441 296.0259 -189709.2287 -155479.5229 298.7619 54.1764 90.2684 562393.4612 4.6619 4.5389 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 23.7125 -1.94166 276.328 -1.9413 27.8747 126.165 276.329 126.165 -25.5143 GPRESSURE: 1036000 33.1324 70.6924 212.825 70.0019 71.1396 104.092 267.166 179.661 32.7316 PRESSAVG: 1036000 -13.6542 31.317 -7.31195 31.317 8.09253 4.79832 -7.31196 4.79837 4.05385 GPRESSAVG: 1036000 -14.133 30.8255 -7.6575 31.2613 8.08666 5.00033 -6.78815 4.37512 4.35489 TIMING: 1036000 CPU: 2883.52, 0.00258794/step Wall: 2883.52, 0.00258794/step, 2.84961 hours remaining, 209.726562 MB of memory in use. ENERGY: 1036000 590.9954 1809.6074 1723.0751 92.2038 -212748.3577 18290.8556 0.0000 0.0000 34726.6107 -155515.0097 301.1672 -190241.6204 -155424.9223 298.1920 8.6910 45.6678 560430.7490 -0.5026 -0.5638 LDB: ============= START OF LOAD BALANCING ============== 2887.54 LDB: ============== END OF LOAD BALANCING =============== 2887.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2887.54 LDB: ============= START OF LOAD BALANCING ============== 2887.8 LDB: Largest compute 5842 load 0.021378 is 18.0% of average load 0.119010 LDB: Average compute 0.001346 is 1.1% of average load 0.119010 LDB: TIME 2887.8 LOAD: AVG 0.11901 MAX 0.164822 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.527 MB LDB: TIME 2887.81 LOAD: AVG 0.11901 MAX 0.164822 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: TIME 2887.81 LOAD: AVG 0.11901 MAX 0.164822 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.527 MB LDB: ============== END OF LOAD BALANCING =============== 2887.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2887.81 PRESSURE: 1037000 -189.815 -114.289 -0.561024 -114.29 208.262 8.51819 -0.5601 8.51912 -181.995 GPRESSURE: 1037000 -179.091 -60.8719 74.9332 -132.485 227.905 15.3563 1.92643 -39.739 -118.578 PRESSAVG: 1037000 11.125 4.27904 7.62889 4.27901 7.34521 32.7354 7.62887 32.7354 -17.5106 GPRESSAVG: 1037000 11.2922 4.2838 7.43565 4.6183 7.319 32.4104 7.25602 33.3195 -17.4728 TIMING: 1037000 CPU: 2886.1, 0.00257728/step Wall: 2886.1, 0.00257728/step, 2.83716 hours remaining, 210.671875 MB of memory in use. ENERGY: 1037000 623.4367 1748.9404 1761.0515 99.9176 -212359.2927 18279.2721 0.0000 0.0000 34473.9632 -155372.7112 298.9761 -189846.6744 -155280.5030 298.7228 -54.5163 -23.2549 562335.4840 0.3199 0.3794 PRESSURE: 1038000 200.953 63.7077 -62.009 63.7071 -110.616 14.8006 -62.0082 14.8009 -55.3047 GPRESSURE: 1038000 240.684 -62.3709 -53.3879 95.3741 -109.248 31.6578 -87.2487 -38.6605 -1.55012 PRESSAVG: 1038000 30.3225 -6.71953 -16.4896 -6.71954 14.4979 24.5103 -16.4895 24.5104 -46.0618 GPRESSAVG: 1038000 30.1252 -6.5868 -15.9476 -6.94755 14.7947 24.3358 -16.491 24.5058 -45.9951 TIMING: 1038000 CPU: 2888.66, 0.00256097/step Wall: 2888.66, 0.00256097/step, 2.81849 hours remaining, 210.679688 MB of memory in use. ENERGY: 1038000 576.8497 1805.8011 1697.1848 103.8529 -212247.8793 18135.6529 0.0000 0.0000 34691.3346 -155237.2032 300.8612 -189928.5378 -155148.1798 298.7432 11.6773 43.2953 560624.9065 -0.4138 -0.3584 PRESSURE: 1039000 -116.263 46.2482 -140.544 46.2488 -69.4109 21.2728 -140.544 21.2727 -42.5823 GPRESSURE: 1039000 -57.4857 84.6167 -156.049 39.8487 4.37223 74.7625 -76.2381 99.2767 -76.361 PRESSAVG: 1039000 -8.78085 -9.42053 -6.89284 -9.4205 12.912 9.01855 -6.89281 9.01851 1.27781 GPRESSAVG: 1039000 -8.48126 -9.38493 -7.02784 -9.31617 12.8359 9.03171 -6.57981 8.72765 1.16578 TIMING: 1039000 CPU: 2891.21, 0.00255737/step Wall: 2891.21, 0.00255737/step, 2.81381 hours remaining, 210.679688 MB of memory in use. ENERGY: 1039000 576.9878 1795.4590 1724.3649 104.1144 -212367.0232 18259.1263 0.0000 0.0000 34421.0570 -155485.9137 298.5173 -189906.9708 -155395.0893 298.4070 -76.0856 -43.1582 562536.5014 1.8030 1.8402 PRESSURE: 1040000 0.553982 -116.806 292.481 -116.805 -5.00447 68.6092 292.481 68.6085 188.105 GPRESSURE: 1040000 -10.676 -47.9885 265.148 -176.941 116.982 24.9975 237.296 96.1095 177.978 PRESSAVG: 1040000 -9.62395 17.5406 -17.3922 17.5406 3.4712 -0.209061 -17.3921 -0.209074 0.487254 GPRESSAVG: 1040000 -9.56629 17.5553 -17.549 17.3794 3.59547 0.394849 -17.2237 -0.32939 0.437389 TIMING: 1040000 CPU: 2893.77, 0.00255984/step Wall: 2893.77, 0.00255984/step, 2.81582 hours remaining, 210.679688 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: 1040000 596.5233 1812.3376 1739.4678 100.5844 -212506.2104 18416.4223 0.0000 0.0000 34248.1730 -155592.7020 297.0179 -189840.8750 -155501.9370 299.1413 61.2181 94.7612 562604.5716 -1.8885 -1.8445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1040000 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 LDB: ============= START OF LOAD BALANCING ============== 2897.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2897.81 LDB: =============== DONE WITH MIGRATION ================ 2897.82 LDB: ============= START OF LOAD BALANCING ============== 2898.07 LDB: Largest compute 5842 load 0.019558 is 16.4% of average load 0.118932 LDB: Average compute 0.001348 is 1.1% of average load 0.118932 LDB: TIME 2898.08 LOAD: AVG 0.118932 MAX 0.166137 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.367 MB LDB: TIME 2898.08 LOAD: AVG 0.118932 MAX 0.166137 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: TIME 2898.08 LOAD: AVG 0.118932 MAX 0.166137 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2898.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2898.08 PRESSURE: 1041000 -8.67508 -22.5527 -41.8318 -22.5523 -257.18 -102.295 -41.8316 -102.294 78.083 GPRESSURE: 1041000 35.8394 41.0375 -79.0444 29.8817 -184.875 -67.3645 -117.83 -96.6211 66.6802 PRESSAVG: 1041000 -11.0949 10.753 -21.8146 10.753 7.6473 -14.2629 -21.8146 -14.2629 11.9639 GPRESSAVG: 1041000 -11.0912 11.1332 -21.8895 10.807 7.16371 -15.2665 -22.1343 -13.7731 12.2314 TIMING: 1041000 CPU: 2896.36, 0.00258589/step Wall: 2896.36, 0.00258589/step, 2.84376 hours remaining, 210.410156 MB of memory in use. ENERGY: 1041000 581.1992 1778.8055 1728.8423 82.0592 -212467.0656 18359.3629 0.0000 0.0000 34605.7394 -155331.0571 300.1189 -189936.7965 -155234.9899 299.0362 -62.5906 -27.4517 562174.8481 2.8388 2.7679 PRESSURE: 1042000 -101.039 -1.39712 44.2663 -1.3961 56.6344 -183.861 44.2663 -183.862 -11.6824 GPRESSURE: 1042000 -50.3352 -36.0034 81.8923 24.6225 101.689 -199.346 71.7064 -48.0894 -14.1519 PRESSAVG: 1042000 -18.1447 -2.56719 -1.62625 -2.56715 15.9326 -16.0304 -1.62628 -16.0304 13.7816 GPRESSAVG: 1042000 -18.3143 -3.35191 -1.46129 -2.42725 16.2423 -15.6329 -1.70689 -16.432 13.7498 TIMING: 1042000 CPU: 2898.91, 0.00255208/step Wall: 2898.91, 0.00255208/step, 2.80587 hours remaining, 210.480469 MB of memory in use. ENERGY: 1042000 636.4772 1779.1674 1748.7380 110.6841 -212722.6338 18403.8775 0.0000 0.0000 34709.9681 -155333.7215 301.0228 -190043.6895 -155238.6417 299.3795 -18.6957 12.4008 561557.8793 3.8565 3.8926 PRESSURE: 1043000 -18.8517 -51.8283 124.197 -51.8282 -212.188 164.945 124.196 164.945 -49.0967 GPRESSURE: 1043000 -23.0334 -108.963 115.732 -60.5168 -112.201 86.8566 77.7162 118.56 -58.2006 PRESSAVG: 1043000 -21.9104 4.80951 -19.3012 4.80951 6.32392 -9.4594 -19.3011 -9.45941 3.92105 GPRESSAVG: 1043000 -22.0417 5.19258 -19.2964 4.7081 6.28678 -9.51158 -19.4522 -9.84668 3.82519 TIMING: 1043000 CPU: 2901.46, 0.00255039/step Wall: 2901.46, 0.00255039/step, 2.80331 hours remaining, 210.480469 MB of memory in use. ENERGY: 1043000 621.7263 1813.0934 1717.7439 102.4762 -212334.7444 18276.1476 0.0000 0.0000 34474.8624 -155328.6946 298.9839 -189803.5570 -155237.8372 298.9427 -93.3786 -64.4782 562208.2750 -3.8885 -3.9766 PRESSURE: 1044000 147.72 54.3676 142.017 54.3669 -119.19 -32.2145 142.018 -32.2133 39.9921 GPRESSURE: 1044000 187.629 143.631 145.101 63.5761 -89.2245 22.616 138.558 -28.4297 68.855 PRESSAVG: 1044000 -14.3248 -8.18193 -3.36149 -8.18198 -26.6777 -3.21147 -3.36149 -3.21147 38.8655 GPRESSAVG: 1044000 -14.3407 -8.10841 -3.27794 -8.24397 -26.9771 -2.91892 -3.38927 -3.48926 39.0606 TIMING: 1044000 CPU: 2904.02, 0.00255548/step Wall: 2904.02, 0.00255548/step, 2.80819 hours remaining, 210.480469 MB of memory in use. ENERGY: 1044000 605.3780 1737.6156 1736.4876 105.7645 -212142.3036 18232.8840 0.0000 0.0000 34491.8765 -155232.2973 299.1314 -189724.1738 -155141.1146 299.4605 22.8405 55.7532 559914.3248 -0.7123 -0.7524 LDB: ============= START OF LOAD BALANCING ============== 2908.04 LDB: ============== END OF LOAD BALANCING =============== 2908.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2908.04 LDB: ============= START OF LOAD BALANCING ============== 2908.29 LDB: Largest compute 5842 load 0.019361 is 16.3% of average load 0.118983 LDB: Average compute 0.001353 is 1.1% of average load 0.118983 LDB: TIME 2908.3 LOAD: AVG 0.118983 MAX 0.163993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.387 MB LDB: TIME 2908.3 LOAD: AVG 0.118983 MAX 0.163993 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: TIME 2908.3 LOAD: AVG 0.118983 MAX 0.163993 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: ============== END OF LOAD BALANCING =============== 2908.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2908.3 PRESSURE: 1045000 -9.10104 -77.1575 -28.2853 -77.1582 -50.5855 128.736 -28.2851 128.736 -33.1856 GPRESSURE: 1045000 92.1674 -97.769 -121.906 -58.8454 -56.887 160.021 62.8289 116.524 -21.9776 PRESSAVG: 1045000 -11.0543 10.2426 11.7719 10.2426 7.6277 19.1571 11.7719 19.1571 -0.879418 GPRESSAVG: 1045000 -11.2673 10.2292 11.7203 10.0007 8.0294 18.8579 11.8864 19.233 -0.904265 TIMING: 1045000 CPU: 2906.59, 0.00256777/step Wall: 2906.59, 0.00256777/step, 2.82098 hours remaining, 209.582031 MB of memory in use. ENERGY: 1045000 612.6504 1781.4628 1722.2035 92.8969 -212437.3906 18276.5321 0.0000 0.0000 34579.5602 -155372.0847 299.8919 -189951.6450 -155277.0648 299.4630 -30.9574 4.4343 561430.6351 -1.4353 -1.3807 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1045000 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: 1046000 -75.1766 -22.6164 47.2255 -22.6173 227.268 -46.9115 47.2252 -46.9109 94.7906 GPRESSURE: 1046000 -67.0399 -92.018 -33.3428 -13.135 254.861 -36.7523 111.317 -47.7982 151.684 PRESSAVG: 1046000 -3.93392 -3.12379 10.0893 -3.12381 32.3724 -12.0327 10.0893 -12.0328 -2.49049 GPRESSAVG: 1046000 -3.83459 -2.99623 9.51844 -2.98398 32.6159 -12.4163 10.7555 -11.4396 -2.66796 TIMING: 1046000 CPU: 2909.49, 0.00290716/step Wall: 2909.49, 0.00290716/step, 3.19303 hours remaining, 209.652344 MB of memory in use. ENERGY: 1046000 590.6040 1781.1825 1738.8157 105.1765 -212314.5643 18312.7076 0.0000 0.0000 34483.6543 -155302.4237 299.0601 -189786.0779 -155205.1505 299.1465 82.2939 113.1683 562082.5402 8.6493 8.7044 PRESSURE: 1047000 -46.582 16.0812 61.1535 16.0802 59.1462 99.6003 61.1531 99.6003 -445.983 GPRESSURE: 1047000 -22.2398 13.3606 -23.8035 14.4807 25.2116 25.1504 56.2272 94.9626 -339.875 PRESSAVG: 1047000 -21.1883 -3.74196 5.48062 -3.74194 18.6797 2.5679 5.48063 2.56791 11.4205 GPRESSAVG: 1047000 -21.1578 -4.17438 5.10939 -3.44961 18.4593 2.54975 4.96797 2.70933 11.5316 TIMING: 1047000 CPU: 2912.05, 0.0025542/step Wall: 2912.05, 0.0025542/step, 2.80466 hours remaining, 209.652344 MB of memory in use. ENERGY: 1047000 628.6382 1727.1810 1743.3461 103.2376 -211935.1013 18066.4021 0.0000 0.0000 34369.3662 -155296.9301 298.0690 -189666.2964 -155207.3665 298.5795 -144.4731 -112.3011 562547.3523 2.9706 2.9443 PRESSURE: 1048000 -265.281 19.6759 13.4081 19.6758 -44.7508 -180.336 13.4087 -180.334 -74.6545 GPRESSURE: 1048000 -249.136 76.2416 -19.054 34.9724 -10.5456 -145.78 -6.80479 -160.698 -26.1077 PRESSAVG: 1048000 -1.77599 13.1939 -0.017938 13.1939 30.6099 14.1884 -0.0179321 14.1884 -30.8114 GPRESSAVG: 1048000 -1.73237 13.8487 0.566126 12.5202 30.7853 14.779 0.12745 14.3077 -31.0477 TIMING: 1048000 CPU: 2914.61, 0.00255933/step Wall: 2914.61, 0.00255933/step, 2.80958 hours remaining, 209.652344 MB of memory in use. ENERGY: 1048000 548.3806 1718.9478 1746.6694 101.2804 -212247.0180 18095.7130 0.0000 0.0000 34545.5325 -155490.4943 299.5968 -190036.0268 -155405.0966 298.7548 -128.2288 -95.2630 562291.5397 -0.6592 -0.6649 LDB: ============= START OF LOAD BALANCING ============== 2918.63 LDB: ============== END OF LOAD BALANCING =============== 2918.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2918.63 LDB: ============= START OF LOAD BALANCING ============== 2918.89 LDB: Largest compute 5842 load 0.019553 is 16.4% of average load 0.118996 LDB: Average compute 0.001350 is 1.1% of average load 0.118996 LDB: TIME 2918.89 LOAD: AVG 0.118996 MAX 0.162969 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.043 MB LDB: TIME 2918.89 LOAD: AVG 0.118996 MAX 0.162969 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: TIME 2918.89 LOAD: AVG 0.118996 MAX 0.162969 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2918.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2918.9 PRESSURE: 1049000 113.181 -29.2526 -14.3447 -29.253 -4.42804 -9.88725 -14.3447 -9.88725 105.194 GPRESSURE: 1049000 168.189 -25.4159 8.792 -6.38091 28.8074 34.9244 -40.8378 17.1331 102.638 PRESSAVG: 1049000 -4.09661 7.09487 3.65428 7.09485 4.91983 -5.14036 3.65428 -5.14039 7.35786 GPRESSAVG: 1049000 -4.13687 6.56093 3.4859 7.41517 4.92441 -5.2304 3.47265 -5.59365 7.28947 TIMING: 1049000 CPU: 2917.18, 0.00257228/step Wall: 2917.18, 0.00257228/step, 2.82308 hours remaining, 209.582031 MB of memory in use. ENERGY: 1049000 585.6188 1825.1022 1731.5957 101.5160 -212335.4968 18207.1707 0.0000 0.0000 34587.7921 -155296.7013 299.9633 -189884.4934 -155200.3487 299.3459 71.3156 99.8781 560850.4893 2.7270 2.6923 WRITING VELOCITIES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1050000 WRITING COORDINATES TO RESTART FILE AT STEP 1050000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1050000 -132.624 -70.679 27.042 -70.6785 -149.625 66.0494 27.0421 66.05 -43.9934 GPRESSURE: 1050000 -65.6078 -119.927 -41.0608 -13.3241 -130.327 70.8047 86.5239 81.719 -29.0663 PRESSAVG: 1050000 49.5266 -19.1998 1.22032 -19.1998 5.28523 22.0763 1.22035 22.0763 -32.2954 GPRESSAVG: 1050000 49.865 -19.2659 1.41325 -19.1309 5.18046 21.4763 1.26889 22.6906 -32.662 TIMING: 1050000 CPU: 2920.09, 0.00291114/step Wall: 2920.09, 0.00291114/step, 3.19417 hours remaining, 209.777344 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: 1050000 622.4213 1778.1391 1716.0418 96.1323 -212188.4796 18114.0874 0.0000 0.0000 34685.2280 -155176.4298 300.8083 -189861.6578 -155084.7356 298.8877 -108.7476 -75.0003 561649.4697 7.5054 7.4612 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1050000 PRESSURE: 1051000 -246.4 42.8242 -28.2977 42.8242 -30.3349 265.222 -28.2971 265.223 58.9486 GPRESSURE: 1051000 -205.751 96.4686 -40.7907 -46.6965 -18.5809 279.197 -7.96146 300.344 109.553 PRESSAVG: 1051000 -4.95313 -2.87577 9.68136 -2.87575 -17.1699 30.165 9.68138 30.165 14.0199 GPRESSAVG: 1051000 -5.18088 -2.92916 9.39206 -3.11165 -17.2717 30.2576 9.90527 30.1779 14.1556 TIMING: 1051000 CPU: 2922.65, 0.00256361/step Wall: 2922.65, 0.00256361/step, 2.81213 hours remaining, 209.777344 MB of memory in use. ENERGY: 1051000 583.5990 1793.6255 1738.3067 115.9127 -212210.2576 18216.9678 0.0000 0.0000 34496.9660 -155264.8798 299.1756 -189761.8458 -155174.1865 299.5979 -72.5953 -38.2599 562096.3411 -2.7010 -2.7657 PRESSURE: 1052000 174.499 23.1816 -56.3523 23.1817 164.21 52.9076 -56.352 52.9093 -110.473 GPRESSURE: 1052000 209.978 -46.6147 -82.4801 126.536 239.899 38.9086 11.4878 117.652 -132.329 PRESSAVG: 1052000 11.2928 -1.87709 1.97222 -1.87703 -13.4905 -0.596821 1.97224 -0.596813 6.81549 GPRESSAVG: 1052000 11.4177 -1.68892 1.77728 -2.11658 -13.5741 -0.310343 1.90065 -0.794485 6.86761 TIMING: 1052000 CPU: 2925.21, 0.00255381/step Wall: 2925.21, 0.00255381/step, 2.80068 hours remaining, 209.777344 MB of memory in use. ENERGY: 1052000 582.8863 1789.1001 1735.3609 95.2706 -212020.7303 18288.0108 0.0000 0.0000 34914.7477 -154615.3539 302.7988 -189530.1017 -154518.8121 300.2373 76.0787 105.8496 561521.5252 1.5393 1.5704 LDB: ============= START OF LOAD BALANCING ============== 2929.23 LDB: ============== END OF LOAD BALANCING =============== 2929.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2929.23 LDB: ============= START OF LOAD BALANCING ============== 2929.49 LDB: Largest compute 5842 load 0.020473 is 17.2% of average load 0.119006 LDB: Average compute 0.001349 is 1.1% of average load 0.119006 LDB: TIME 2929.49 LOAD: AVG 0.119006 MAX 0.165058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.812 MB LDB: TIME 2929.5 LOAD: AVG 0.119006 MAX 0.165058 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.812 MB LDB: TIME 2929.5 LOAD: AVG 0.119006 MAX 0.165058 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.812 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2929.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2929.5 PRESSURE: 1053000 -227.159 48.879 59.1155 48.8796 -77.7787 -96.3342 59.1163 -96.3331 -29.0338 GPRESSURE: 1053000 -169.672 12.1527 9.63985 93.8396 -54.403 -47.6821 25.4106 -68.4303 -12.7309 PRESSAVG: 1053000 -6.35498 21.2013 -35.2701 21.2013 11.9647 9.06346 -35.2701 9.06345 7.50798 GPRESSAVG: 1053000 -6.39617 21.5361 -35.0531 21.2238 12.1459 8.88223 -35.4296 9.07523 7.44364 TIMING: 1053000 CPU: 2927.78, 0.00257126/step Wall: 2927.78, 0.00257126/step, 2.8191 hours remaining, 209.972656 MB of memory in use. ENERGY: 1053000 585.4604 1735.0456 1759.6645 112.6552 -211917.2347 18131.3755 0.0000 0.0000 34835.7434 -154757.2900 302.1136 -189593.0334 -154662.7335 300.5897 -111.3238 -78.9354 563924.5500 4.3726 4.3978 PRESSURE: 1054000 -281.43 -58.8842 22.283 -58.8837 -91.1632 -68.7624 22.2815 -68.7641 -177.779 GPRESSURE: 1054000 -252.679 -31.7725 -55.2751 -54.9284 -67.2123 -10.2873 65.7005 -131.358 -124.327 PRESSAVG: 1054000 -20.7435 11.3265 -33.1126 11.3265 24.9385 -28.0106 -33.1126 -28.0107 -10.9501 GPRESSAVG: 1054000 -20.8164 11.4208 -33.1731 11.475 24.8001 -27.7783 -33.0865 -28.048 -10.9283 TIMING: 1054000 CPU: 2930.33, 0.0025559/step Wall: 2930.33, 0.0025559/step, 2.80155 hours remaining, 210.175781 MB of memory in use. ENERGY: 1054000 569.1884 1756.4186 1732.2804 106.5178 -211475.1958 17774.1170 0.0000 0.0000 34697.4136 -154839.2601 300.9140 -189536.6737 -154747.2163 300.1172 -183.4575 -148.0729 561992.9976 -2.2517 -2.3148 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1055000 WRITING COORDINATES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1055000 32.3871 139.499 5.96021 139.499 98.5854 -109.195 5.96133 -109.195 -60.8283 GPRESSURE: 1055000 28.849 113.626 62.8274 132.32 137.089 -30.7164 -56.9361 -170.585 -12.3828 PRESSAVG: 1055000 21.196 -30.5588 10.6174 -30.5588 14.9149 27.7394 10.6174 27.7393 -28.8914 GPRESSAVG: 1055000 21.0126 -30.1307 10.8997 -30.9153 14.7496 27.4727 10.4856 28.0589 -28.7415 TIMING: 1055000 CPU: 2932.91, 0.00257302/step Wall: 2932.91, 0.00257302/step, 2.8196 hours remaining, 210.175781 MB of memory in use. ENERGY: 1055000 576.5766 1770.7720 1745.7509 97.0075 -212174.7205 18373.3313 0.0000 0.0000 34540.6225 -155070.6597 299.5542 -189611.2822 -154980.8203 299.3739 23.3814 51.1849 562449.1913 2.4065 2.3402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1055000 WRITING VELOCITIES TO RESTART FILE AT STEP 1055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1056000 48.7314 21.1314 31.0831 21.1317 -238.545 -93.0232 31.0832 -93.0241 -157.971 GPRESSURE: 1056000 51.3083 55.8631 59.6037 -31.143 -204.17 -94.6897 10.6995 -52.8757 -94.6244 PRESSAVG: 1056000 18.0376 5.49397 1.46956 5.49402 1.77708 12.249 1.46955 12.249 -8.09258 GPRESSAVG: 1056000 18.1747 5.07198 1.6449 5.9708 1.93132 12.2897 1.31147 12.2908 -8.31036 TIMING: 1056000 CPU: 2954.03, 0.0211193/step Wall: 2954.03, 0.0211193/step, 23.1373 hours remaining, 210.175781 MB of memory in use. ENERGY: 1056000 600.9690 1843.1598 1730.3842 109.0502 -212142.8023 18240.8737 0.0000 0.0000 34725.1107 -154893.2547 301.1542 -189618.3654 -154801.0949 300.4591 -115.9281 -82.4954 562578.9486 3.9074 3.9319 LDB: ============= START OF LOAD BALANCING ============== 2958.05 LDB: ============== END OF LOAD BALANCING =============== 2958.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2958.06 LDB: ============= START OF LOAD BALANCING ============== 2958.32 LDB: Largest compute 5842 load 0.021402 is 18.0% of average load 0.118956 LDB: Average compute 0.001348 is 1.1% of average load 0.118956 LDB: TIME 2958.32 LOAD: AVG 0.118956 MAX 0.165607 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.133 MB LDB: TIME 2958.32 LOAD: AVG 0.118956 MAX 0.165607 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: TIME 2958.32 LOAD: AVG 0.118956 MAX 0.165607 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2958.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2958.33 PRESSURE: 1057000 -38.7113 -18.5412 77.5126 -18.5415 -202.153 8.79149 77.5126 8.79157 99.0327 GPRESSURE: 1057000 3.49024 -50.8494 67.8536 57.9146 -138.847 34.4509 8.96687 20.1275 91.1927 PRESSAVG: 1057000 1.595 30.5649 6.89316 30.5649 3.85953 16.272 6.89314 16.272 -7.30191 GPRESSAVG: 1057000 1.56603 30.4487 7.21172 30.9226 3.65698 16.036 6.92076 16.3695 -7.07018 TIMING: 1057000 CPU: 2956.61, 0.0025836/step Wall: 2956.61, 0.0025836/step, 2.82976 hours remaining, 208.367188 MB of memory in use. ENERGY: 1057000 588.2295 1793.2354 1728.6844 110.3784 -212721.8261 18484.2236 0.0000 0.0000 34639.4775 -155377.5973 300.4115 -190017.0748 -155284.5425 299.3978 -47.2771 -14.7212 562759.8826 -0.6158 -0.6157 PRESSURE: 1058000 39.0252 55.2328 102.86 55.2324 243.781 -57.8657 102.86 -57.8666 -284.402 GPRESSURE: 1058000 92.2043 -4.702 79.4127 63.4611 228.003 -55.2397 64.8505 -43.1887 -225.432 PRESSAVG: 1058000 -18.9611 30.9587 25.8248 30.9587 -5.08679 -14.0281 25.8248 -14.0281 13.8466 GPRESSAVG: 1058000 -19.0477 31.3322 25.6556 30.1685 -4.85569 -13.7675 25.8265 -14.4244 13.6965 TIMING: 1058000 CPU: 2959.17, 0.00256394/step Wall: 2959.17, 0.00256394/step, 2.80751 hours remaining, 208.570312 MB of memory in use. ENERGY: 1058000 596.3021 1785.7132 1726.1048 99.2030 -212588.4692 18371.1132 0.0000 0.0000 34509.0088 -155501.0240 299.2800 -190010.0328 -155404.8144 299.3581 -0.5320 31.5916 561430.6250 -3.4004 -3.4023 PRESSURE: 1059000 -102.222 2.88366 80.5816 2.88407 -255.769 125.64 80.5833 125.639 -60.1757 GPRESSURE: 1059000 -76.8458 -59.4837 27.4892 50.0023 -226.939 140.909 73.2254 248.157 -7.86661 PRESSAVG: 1059000 -26.7876 -8.52148 -11.5629 -8.52147 25.9174 3.96139 -11.5629 3.96136 -5.40696 GPRESSAVG: 1059000 -26.7791 -8.74218 -11.6111 -7.55593 25.6466 3.62034 -11.3049 4.7186 -5.69074 TIMING: 1059000 CPU: 2961.73, 0.00255756/step Wall: 2961.73, 0.00255756/step, 2.79982 hours remaining, 208.570312 MB of memory in use. ENERGY: 1059000 591.4985 1791.5227 1738.3045 92.2507 -212240.2217 18021.8096 0.0000 0.0000 34539.1531 -155465.6824 299.5414 -190004.8356 -155371.2417 299.3530 -139.3890 -103.8839 561326.8293 -2.0924 -2.2744 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 PRESSURE: 1060000 38.9766 8.37548 -0.0661679 8.37596 102.063 -45.1203 -0.0656967 -45.1202 -1.30338 GPRESSURE: 1060000 118.717 -37.0902 -11.9123 -20.4884 117.674 -42.1775 -0.548238 -74.8778 4.18016 PRESSAVG: 1060000 -10.4626 7.41229 8.88077 7.41233 -19.0566 2.40708 8.88075 2.40707 37.4219 GPRESSAVG: 1060000 -10.4068 7.47961 8.90714 6.87679 -19.3188 2.55506 9.08808 1.91051 37.7761 TIMING: 1060000 CPU: 2964.46, 0.00272411/step Wall: 2964.46, 0.00272411/step, 2.98138 hours remaining, 208.570312 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: 1060000 606.4034 1799.4876 1752.0067 96.7393 -212604.2756 18425.6436 0.0000 0.0000 34445.7542 -155478.2409 298.7314 -189923.9951 -155375.0218 298.7020 46.5787 80.1903 562143.0619 2.6342 2.6835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1060000 LDB: ============= START OF LOAD BALANCING ============== 2968.54 LDB: ============== END OF LOAD BALANCING =============== 2968.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2968.54 LDB: ============= START OF LOAD BALANCING ============== 2968.8 LDB: Largest compute 5842 load 0.020677 is 17.4% of average load 0.118944 LDB: Average compute 0.001341 is 1.1% of average load 0.118944 LDB: TIME 2968.8 LOAD: AVG 0.118944 MAX 0.161841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.781 MB LDB: TIME 2968.8 LOAD: AVG 0.118944 MAX 0.161841 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: TIME 2968.8 LOAD: AVG 0.118944 MAX 0.161841 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.852 MB LDB: ============== END OF LOAD BALANCING =============== 2968.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2968.81 PRESSURE: 1061000 -54.891 38.9887 23.088 38.9883 -122.389 91.5928 23.0877 91.5941 37.8774 GPRESSURE: 1061000 -25.7796 -18.5988 -17.6383 34.6577 -92.0315 81.1302 22.9712 97.0379 94.1808 PRESSAVG: 1061000 -50.5435 -19.8757 -10.1513 -19.8757 10.2641 -10.6332 -10.1513 -10.6332 41.6626 GPRESSAVG: 1061000 -50.6648 -19.9547 -10.3891 -19.3759 10.3952 -10.3234 -9.84165 -10.8596 41.5081 TIMING: 1061000 CPU: 2967.08, 0.00262929/step Wall: 2967.08, 0.00262929/step, 2.87688 hours remaining, 208.750000 MB of memory in use. ENERGY: 1061000 640.8828 1758.6079 1759.6377 89.8271 -212152.9289 18120.3235 0.0000 0.0000 34445.4838 -155338.1660 298.7291 -189783.6498 -155243.5371 299.3270 -46.4674 -7.8768 561028.4021 0.4611 0.4128 PRESSURE: 1062000 -17.5686 181.891 2.36238 181.891 32.0936 -59.5228 2.3631 -59.5205 -152.383 GPRESSURE: 1062000 -4.49967 103.456 -62.7872 188.589 81.3315 -12.462 24.087 -66.066 -114.96 PRESSAVG: 1062000 9.96422 15.1988 10.9487 15.1988 19.4283 -8.09957 10.9487 -8.09956 -4.23675 GPRESSAVG: 1062000 9.97505 15.3226 10.8112 15.1933 19.5788 -8.06931 10.6792 -8.4099 -4.53911 TIMING: 1062000 CPU: 2969.64, 0.00255248/step Wall: 2969.64, 0.00255248/step, 2.79213 hours remaining, 208.750000 MB of memory in use. ENERGY: 1062000 593.4098 1846.1205 1745.9855 106.7086 -212561.1798 18203.9346 0.0000 0.0000 34564.0583 -155500.9626 299.7574 -190065.0209 -155406.0753 298.9162 -45.9527 -12.7093 559946.9493 8.3853 8.3383 PRESSURE: 1063000 -214.026 45.0787 121.027 45.0788 -97.7369 -127.164 121.027 -127.163 -36.7833 GPRESSURE: 1063000 -141.167 67.7048 92.7539 23.9896 -120.521 -60.1592 59.636 -30.9414 11.4187 PRESSAVG: 1063000 -27.7146 24.5828 4.26859 24.5828 29.0816 -11.5045 4.26855 -11.5045 10.9249 GPRESSAVG: 1063000 -27.6659 24.6211 4.42053 24.8442 29.0201 -11.8306 4.31268 -11.2379 10.777 TIMING: 1063000 CPU: 2972.2, 0.00256505/step Wall: 2972.2, 0.00256505/step, 2.80517 hours remaining, 208.750000 MB of memory in use. ENERGY: 1063000 596.6785 1754.9038 1734.1746 89.7066 -212055.5290 17849.4784 0.0000 0.0000 34505.3199 -155525.2674 299.2480 -190030.5873 -155431.2039 298.8805 -116.1819 -83.4232 560735.9817 4.0973 4.0437 PRESSURE: 1064000 -156.949 -11.6277 -5.87274 -11.6281 -122.784 89.2012 -5.87211 89.2013 31.1647 GPRESSURE: 1064000 -116.89 -84.2137 77.141 3.69016 -100.808 82.8928 13.7857 39.6377 63.6676 PRESSAVG: 1064000 4.01034 -14.3876 -25.3436 -14.3877 -9.00019 8.80325 -25.3436 8.8032 31.481 GPRESSAVG: 1064000 4.19694 -14.4277 -25.2358 -14.369 -9.21853 8.89435 -25.2544 8.43031 31.557 TIMING: 1064000 CPU: 2974.77, 0.00256512/step Wall: 2974.77, 0.00256512/step, 2.80454 hours remaining, 208.750000 MB of memory in use. ENERGY: 1064000 571.2863 1761.1587 1735.8528 93.7619 -212268.4708 18033.2617 0.0000 0.0000 34663.8291 -155409.3204 300.6227 -190073.1495 -155307.6620 299.0723 -82.8560 -51.3434 560814.1036 8.8304 8.8451 LDB: ============= START OF LOAD BALANCING ============== 2978.79 LDB: ============== END OF LOAD BALANCING =============== 2978.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2978.79 LDB: ============= START OF LOAD BALANCING ============== 2979.05 LDB: Largest compute 5842 load 0.022240 is 18.7% of average load 0.118970 LDB: Average compute 0.001345 is 1.1% of average load 0.118970 LDB: TIME 2979.05 LOAD: AVG 0.11897 MAX 0.165891 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.52 MB LDB: TIME 2979.05 LOAD: AVG 0.11897 MAX 0.165891 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: TIME 2979.05 LOAD: AVG 0.11897 MAX 0.165891 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 2979.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2979.06 PRESSURE: 1065000 21.906 18.6168 20.1993 18.6163 17.6592 43.3701 20.1987 43.3697 -301.133 GPRESSURE: 1065000 77.1786 50.3678 24.8447 68.1447 10.1563 -17.0859 43.3358 146.984 -241.609 PRESSAVG: 1065000 11.6331 18.7709 -8.63514 18.7709 -7.71903 -12.0637 -8.63515 -12.0638 6.77235 GPRESSAVG: 1065000 11.5959 18.8473 -8.42251 19.329 -7.37456 -12.4844 -9.08731 -11.6886 6.61846 TIMING: 1065000 CPU: 2977.34, 0.00257536/step Wall: 2977.34, 0.00257536/step, 2.81501 hours remaining, 209.265625 MB of memory in use. ENERGY: 1065000 569.6024 1785.9016 1742.4263 96.4063 -212293.9131 18013.8887 0.0000 0.0000 34430.1025 -155655.5851 298.5957 -190085.6876 -155556.8552 298.6907 -87.1892 -51.4247 561273.7294 3.5622 3.6133 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 -90.0039 -35.8095 -125.313 -35.81 -183.663 -92.9963 -125.314 -92.9968 8.49821 GPRESSURE: 1066000 -86.0334 -102.008 -123.82 19.0557 -113.849 -69.0891 -118.84 -142.296 36.205 PRESSAVG: 1066000 13.9452 -3.11708 21.6079 -3.11709 1.23041 13.1754 21.6079 13.1754 -5.73392 GPRESSAVG: 1066000 14.1825 -2.97476 21.2572 -3.30953 0.916495 13.9336 21.8964 12.6155 -5.68435 TIMING: 1066000 CPU: 2980.04, 0.0026948/step Wall: 2980.04, 0.0026948/step, 2.94482 hours remaining, 209.332031 MB of memory in use. ENERGY: 1066000 582.6233 1782.9621 1736.9157 106.5715 -211854.2277 18052.4438 0.0000 0.0000 34690.5931 -154902.1183 300.8548 -189592.7114 -154805.1919 299.4153 -88.3895 -54.5593 563199.4526 3.1472 3.1382 PRESSURE: 1067000 92.8365 -35.0674 10.1666 -35.0668 -171.685 -28.7184 10.1658 -28.7183 -291.324 GPRESSURE: 1067000 98.419 5.25873 24.8877 -38.7576 -106.907 6.13779 26.5176 -25.2628 -261.401 PRESSAVG: 1067000 -12.7885 -1.05739 -13.5303 -1.05741 1.93876 5.86193 -13.5304 5.8619 11.0244 GPRESSAVG: 1067000 -12.8508 -0.987017 -13.658 -1.33406 2.30733 5.84715 -13.6376 5.6457 10.9562 TIMING: 1067000 CPU: 2982.59, 0.00255467/step Wall: 2982.59, 0.00255467/step, 2.79098 hours remaining, 209.332031 MB of memory in use. ENERGY: 1067000 599.2180 1816.0781 1748.6720 105.4028 -211836.3910 18033.5554 0.0000 0.0000 34670.4843 -154862.9805 300.6804 -189533.4647 -154776.8116 300.5062 -123.3909 -89.9633 562909.1586 0.0582 0.1376 PRESSURE: 1068000 -160.734 -94.45 -53.7264 -94.4507 -10.2197 30.1781 -53.7272 30.1769 -122.548 GPRESSURE: 1068000 -121.601 -45.3549 38.1333 -48.0303 29.3695 37.7705 -104.714 -25.6375 -108.898 PRESSAVG: 1068000 19.5525 -0.400717 -2.28812 -0.400743 5.30943 0.525408 -2.2881 0.525458 -6.06986 GPRESSAVG: 1068000 19.4618 -0.581705 -2.43798 -0.294345 5.17619 0.294995 -2.37164 1.41221 -5.96692 TIMING: 1068000 CPU: 2985.15, 0.00255543/step Wall: 2985.15, 0.00255543/step, 2.7911 hours remaining, 209.332031 MB of memory in use. ENERGY: 1068000 605.0274 1801.6086 1708.4762 91.7853 -211890.9658 18167.1278 0.0000 0.0000 34365.9932 -155150.9472 298.0397 -189516.9404 -155058.3138 300.3208 -97.8338 -67.0430 561845.2358 6.2640 6.2237 LDB: ============= START OF LOAD BALANCING ============== 2989.17 LDB: ============== END OF LOAD BALANCING =============== 2989.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2989.17 LDB: ============= START OF LOAD BALANCING ============== 2989.43 LDB: Largest compute 5842 load 0.019908 is 16.7% of average load 0.118996 LDB: Average compute 0.001347 is 1.1% of average load 0.118996 LDB: TIME 2989.43 LOAD: AVG 0.118996 MAX 0.168262 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.008 MB LDB: TIME 2989.44 LOAD: AVG 0.118996 MAX 0.168262 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: TIME 2989.44 LOAD: AVG 0.118996 MAX 0.168262 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: ============== END OF LOAD BALANCING =============== 2989.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 2989.44 PRESSURE: 1069000 -134.952 -61.8422 -4.26405 -61.842 -200.394 -123.58 -4.26467 -123.579 99.5159 GPRESSURE: 1069000 -177.333 -178.802 -66.4966 -35.6754 -108.722 -198.151 57.8964 -113.404 147.885 PRESSAVG: 1069000 3.97826 2.17094 -4.01067 2.17096 29.7726 26.4363 -4.01065 26.4363 -20.8488 GPRESSAVG: 1069000 3.9451 2.16532 -4.0057 1.77758 29.7096 26.7227 -3.27419 25.4786 -20.6476 TIMING: 1069000 CPU: 2987.72, 0.00256988/step Wall: 2987.72, 0.00256988/step, 2.80617 hours remaining, 209.585938 MB of memory in use. ENERGY: 1069000 605.9550 1784.9815 1740.4699 95.4437 -212140.5128 18232.6974 0.0000 0.0000 34623.0316 -155057.9336 300.2689 -189680.9652 -154958.0958 299.3409 -78.6103 -46.0568 563239.2925 4.3007 4.3357 PRESSURE: 1070000 403.406 34.0781 31.0763 34.0793 328.486 81.9635 31.0765 81.9633 7.33321 GPRESSURE: 1070000 421.986 -40.5132 21.3769 73.0524 367.849 95.5379 -13.106 114.5 46.3282 PRESSAVG: 1070000 -9.57294 -16.2071 -16.2694 -16.2071 -13.4275 -15.8688 -16.2694 -15.8688 -0.490586 GPRESSAVG: 1070000 -9.50249 -16.5726 -16.3333 -16.0971 -13.4461 -15.9854 -16.7703 -15.2087 -0.343576 TIMING: 1070000 CPU: 2990.28, 0.00256076/step Wall: 2990.28, 0.00256076/step, 2.7955 hours remaining, 209.585938 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: 1070000 583.7628 1799.4645 1716.9705 113.4364 -212685.7553 18767.2787 0.0000 0.0000 34409.9790 -155294.8634 298.4212 -189704.8424 -155207.5000 299.3995 246.4083 278.7213 562071.5144 -7.8303 -7.7641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1070000 WRITING VELOCITIES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1070000 WRITING COORDINATES TO RESTART FILE AT STEP 1070000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1071000 47.0215 123.559 29.6628 123.56 -311.428 42.0521 29.6622 42.0525 39.2495 GPRESSURE: 1071000 68.709 17.2778 30.314 128.064 -259.078 3.27512 142.603 138.588 57.6634 PRESSAVG: 1071000 11.8712 2.52817 -20.9776 2.52817 8.41166 23.9223 -20.9775 23.9222 -0.343053 GPRESSAVG: 1071000 11.9411 2.69686 -20.697 2.48973 8.54198 24.2106 -20.7869 23.6868 -0.5271 TIMING: 1071000 CPU: 2993.18, 0.00290122/step Wall: 2993.18, 0.00290122/step, 3.16635 hours remaining, 209.710938 MB of memory in use. ENERGY: 1071000 589.9543 1796.4450 1723.7080 98.5118 -211699.2924 18001.6630 0.0000 0.0000 34106.9428 -155382.0676 295.7931 -189489.0104 -155297.1748 298.8837 -75.0524 -44.2354 562422.4515 6.6466 6.6520 PRESSURE: 1072000 -144.709 -44.3943 130.662 -44.3952 38.9816 -54.814 130.663 -54.8135 -275.845 GPRESSURE: 1072000 -79.7556 -51.0798 144.252 8.02641 55.3534 -1.4422 81.9932 -48.3359 -246.56 PRESSAVG: 1072000 23.3521 -34.3188 18.6876 -34.3187 2.80585 -11.0206 18.6877 -11.0206 -35.9703 GPRESSAVG: 1072000 23.4938 -34.2443 18.5759 -34.2032 2.74543 -10.9639 18.403 -11.1405 -36.0538 TIMING: 1072000 CPU: 2995.74, 0.00256429/step Wall: 2995.74, 0.00256429/step, 2.79792 hours remaining, 209.710938 MB of memory in use. ENERGY: 1072000 626.3807 1797.9158 1675.6955 95.9418 -212621.7987 18275.3971 0.0000 0.0000 34634.8250 -155515.6429 300.3712 -190150.4679 -155421.1155 298.6100 -127.1905 -90.3207 562429.6512 -3.2708 -3.2715 LDB: ============= START OF LOAD BALANCING ============== 2999.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 2999.77 LDB: =============== DONE WITH MIGRATION ================ 2999.77 LDB: ============= START OF LOAD BALANCING ============== 3000.02 LDB: Largest compute 5842 load 0.021434 is 18.0% of average load 0.118978 LDB: Average compute 0.001348 is 1.1% of average load 0.118978 LDB: TIME 3000.03 LOAD: AVG 0.118978 MAX 0.164955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.27 MB LDB: TIME 3000.03 LOAD: AVG 0.118978 MAX 0.164955 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.324 MB LDB: TIME 3000.03 LOAD: AVG 0.118978 MAX 0.164955 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3000.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3000.03 PRESSURE: 1073000 -177.237 37.474 -170.156 37.4742 3.57983 46.7609 -170.157 46.7628 85.275 GPRESSURE: 1073000 -139.822 29.5106 -189.817 -59.4535 25.1052 -5.30349 -95.743 118.398 128.856 PRESSAVG: 1073000 -12.0865 -17.3135 -14.982 -17.3135 10.3208 -8.52672 -14.982 -8.52672 -5.97331 GPRESSAVG: 1073000 -12.4396 -17.5291 -15.524 -17.7422 10.4274 -8.81491 -14.6945 -7.97826 -5.75711 TIMING: 1073000 CPU: 2998.31, 0.0025689/step Wall: 2998.31, 0.0025689/step, 2.80224 hours remaining, 209.898438 MB of memory in use. ENERGY: 1073000 583.5606 1759.1450 1740.4362 98.9721 -212390.4350 18172.0223 0.0000 0.0000 34540.1564 -155496.1422 299.5501 -190036.2987 -155402.2850 298.5853 -29.4607 4.7131 559830.2810 -2.5797 -2.5898 PRESSURE: 1074000 -70.7039 88.1773 10.0262 88.1768 -25.3747 33.9644 10.0265 33.9648 101.658 GPRESSURE: 1074000 -79.0112 18.418 -40.8628 240.824 26.6546 33.6147 65.3485 95.2153 151.655 PRESSAVG: 1074000 19.0889 26.5727 -6.19963 26.5727 7.19129 12.4052 -6.19959 12.4052 -18.5949 GPRESSAVG: 1074000 19.3225 26.6441 -5.74634 27.4159 7.06647 12.7957 -6.38737 11.8603 -18.811 TIMING: 1074000 CPU: 3000.87, 0.00256177/step Wall: 3000.87, 0.00256177/step, 2.79376 hours remaining, 210.101562 MB of memory in use. ENERGY: 1074000 577.9149 1842.1036 1744.2054 100.9464 -212454.4697 18326.3247 0.0000 0.0000 34657.4624 -155205.5122 300.5675 -189862.9746 -155113.8421 299.5256 1.8599 33.0995 560816.0767 2.5618 2.5260 PRESSURE: 1075000 -266.88 -7.73547 67.8432 -7.73686 61.678 198.462 67.8435 198.462 -412.671 GPRESSURE: 1075000 -207.836 -62.5596 12.1005 115.794 44.7267 185.867 -18.0719 160.549 -358.551 PRESSAVG: 1075000 9.18853 -7.94126 5.97953 -7.9413 28.5432 32.5152 5.97953 32.5152 -39.0295 GPRESSAVG: 1075000 9.17814 -8.07597 5.6686 -7.86559 28.6345 32.1834 5.95219 32.7373 -39.0476 TIMING: 1075000 CPU: 3003.43, 0.00255388/step Wall: 3003.43, 0.00255388/step, 2.78444 hours remaining, 210.101562 MB of memory in use. ENERGY: 1075000 609.9661 1778.3214 1709.6883 103.4559 -212078.5097 17896.9000 0.0000 0.0000 34522.4405 -155457.7375 299.3965 -189980.1780 -155361.2141 299.9038 -205.9579 -173.8868 561218.0695 -0.4326 -0.4117 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 WRITING VELOCITIES TO RESTART FILE AT STEP 1075000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1076000 -209.011 -82.9245 151.382 -82.9248 -214.445 245.654 151.382 245.653 89.5761 GPRESSURE: 1076000 -149.335 -96.9264 243.194 -43.226 -219.253 243.076 63.2523 256.6 141.998 PRESSAVG: 1076000 -6.4667 5.49143 -18.1927 5.49144 12.9619 25.7108 -18.1927 25.7108 -14.599 GPRESSAVG: 1076000 -6.80221 5.5469 -17.8066 4.59103 12.8612 25.6433 -18.3079 25.4684 -14.2837 TIMING: 1076000 CPU: 3006, 0.00257417/step Wall: 3006, 0.00257417/step, 2.80585 hours remaining, 210.101562 MB of memory in use. ENERGY: 1076000 590.5509 1802.6255 1730.3846 95.6246 -212298.8084 18147.9181 0.0000 0.0000 34359.7829 -155571.9219 297.9859 -189931.7048 -155475.0586 298.4734 -111.2933 -75.5302 561113.3530 -2.7013 -2.7415 LDB: ============= START OF LOAD BALANCING ============== 3010.02 LDB: ============== END OF LOAD BALANCING =============== 3010.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3010.02 LDB: ============= START OF LOAD BALANCING ============== 3010.28 LDB: Largest compute 5842 load 0.019619 is 16.5% of average load 0.118990 LDB: Average compute 0.001345 is 1.1% of average load 0.118990 LDB: TIME 3010.28 LOAD: AVG 0.11899 MAX 0.163077 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.098 MB LDB: TIME 3010.28 LOAD: AVG 0.11899 MAX 0.163077 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.301 MB LDB: TIME 3010.28 LOAD: AVG 0.11899 MAX 0.163077 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3010.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3010.29 PRESSURE: 1077000 -113.164 -24.5251 -2.88396 -24.5249 -80.9858 36.4823 -2.88402 36.4829 -294.341 GPRESSURE: 1077000 -34.4457 -63.908 -24.1966 17.9489 -70.6389 84.5172 -20.9564 73.6868 -286.94 PRESSAVG: 1077000 -13.7513 25.4777 -16.5569 25.4777 -17.2763 20.4051 -16.5568 20.4051 -8.14668 GPRESSAVG: 1077000 -13.7127 25.5669 -16.2235 25.4072 -17.2975 20.4948 -16.2356 20.274 -8.33277 TIMING: 1077000 CPU: 3008.56, 0.00255661/step Wall: 3008.56, 0.00255661/step, 2.78599 hours remaining, 209.128906 MB of memory in use. ENERGY: 1077000 590.4423 1783.9735 1752.2918 91.6647 -212107.4331 17960.1980 0.0000 0.0000 34364.2863 -155564.5765 298.0249 -189928.8628 -155469.4316 298.7330 -162.8301 -130.6750 560247.3427 -13.0581 -13.1143 PRESSURE: 1078000 -199.008 12.9645 137.176 12.9645 3.03835 -48.6542 137.177 -48.6536 -12.5674 GPRESSURE: 1078000 -191.939 -1.29916 190.221 91.8822 50.0597 -43.2781 -1.3257 -66.5157 31.3953 PRESSAVG: 1078000 -8.29939 16.8609 18.4488 16.8609 -12.6306 17.8421 18.4488 17.8422 11.3209 GPRESSAVG: 1078000 -7.96916 17.0527 17.9635 17.1734 -12.8806 17.8224 18.449 18.0909 11.3669 TIMING: 1078000 CPU: 3011.11, 0.00255526/step Wall: 3011.11, 0.00255526/step, 2.78381 hours remaining, 209.128906 MB of memory in use. ENERGY: 1078000 607.4480 1781.2335 1755.8742 97.1724 -212529.4417 18262.9574 0.0000 0.0000 34494.3194 -155530.4368 299.1526 -190024.7562 -155442.9488 299.0791 -69.5123 -36.8281 560836.0086 -3.2030 -3.1609 PRESSURE: 1079000 -160.825 19.6163 -75.6395 19.6155 -45.2744 -118.572 -75.6401 -118.572 71.7599 GPRESSURE: 1079000 -116.73 1.95902 -24.9308 -11.2817 -36.6063 -180.168 -49.4842 -62.0499 122.405 PRESSAVG: 1079000 -3.09074 8.93146 -8.8719 8.93141 -13.1341 -18.0576 -8.87188 -18.0577 17.7579 GPRESSAVG: 1079000 -3.22598 8.99843 -8.89614 8.59615 -13.0903 -17.9045 -9.0297 -18.1671 17.7334 TIMING: 1079000 CPU: 3013.68, 0.00256255/step Wall: 3013.68, 0.00256255/step, 2.79104 hours remaining, 209.128906 MB of memory in use. ENERGY: 1079000 585.9951 1761.7197 1726.6671 102.8755 -212431.9254 18091.7536 0.0000 0.0000 34351.7126 -155811.2019 297.9159 -190162.9145 -155717.8746 298.8264 -44.7798 -10.3105 560606.2161 0.5110 0.4724 PRESSURE: 1080000 -260.31 100.071 -85.5099 100.071 -167.534 119.06 -85.5101 119.063 -2.55144 GPRESSURE: 1080000 -201.629 59.5043 -129.147 141.414 -113.804 86.2326 -125.62 120.019 -5.27058 PRESSAVG: 1080000 9.04676 1.30792 2.57309 1.30791 10.3162 6.5908 2.5731 6.59078 -6.87181 GPRESSAVG: 1080000 8.95736 1.12449 2.7657 1.34562 10.3524 6.38938 2.37059 6.76638 -6.82633 TIMING: 1080000 CPU: 3016.24, 0.00256413/step Wall: 3016.24, 0.00256413/step, 2.79205 hours remaining, 209.128906 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: 1080000 611.9448 1752.9855 1737.2380 99.6062 -212674.8565 18217.8275 0.0000 0.0000 34405.8223 -155849.4322 298.3851 -190255.2545 -155756.0617 297.7969 -143.4654 -106.9013 562099.4959 4.1637 4.1611 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1080000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1080000 WRITING COORDINATES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3020.28 LDB: ============== END OF LOAD BALANCING =============== 3020.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3020.28 LDB: ============= START OF LOAD BALANCING ============== 3020.54 LDB: Largest compute 5842 load 0.018765 is 15.8% of average load 0.118992 LDB: Average compute 0.001340 is 1.1% of average load 0.118992 LDB: TIME 3020.54 LOAD: AVG 0.118992 MAX 0.16705 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.027 MB LDB: TIME 3020.55 LOAD: AVG 0.118992 MAX 0.16705 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 3020.55 LOAD: AVG 0.118992 MAX 0.16705 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3020.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3020.55 PRESSURE: 1081000 -33.6405 -48.0504 71.4997 -48.0504 -24.4575 -61.2374 71.498 -61.2378 109.083 GPRESSURE: 1081000 21.0448 -122.547 114.104 22.0555 -34.6375 -49.769 -43.5042 -10.3378 162.83 PRESSAVG: 1081000 9.22207 -10.6078 -10.3697 -10.6078 -23.4663 27.4177 -10.3697 27.4177 11.2727 GPRESSAVG: 1081000 9.25154 -10.4102 -10.8527 -10.6476 -23.2473 27.2523 -10.0616 27.7623 11.2187 TIMING: 1081000 CPU: 3018.83, 0.00258792/step Wall: 3018.83, 0.00258792/step, 2.81724 hours remaining, 208.242188 MB of memory in use. ENERGY: 1081000 605.5364 1748.1997 1729.8079 110.1833 -212095.4647 18086.9853 0.0000 0.0000 34392.2389 -155422.5132 298.2673 -189814.7521 -155329.9466 298.5871 16.9949 49.7457 561149.8710 -0.9905 -0.9257 PRESSURE: 1082000 284.896 3.99843 244.547 3.99908 -132.595 99.2576 244.547 99.2563 27.59 GPRESSURE: 1082000 336.162 -33.0596 228.531 -49.9541 -125.084 93.2025 242.657 109.33 67.009 PRESSAVG: 1082000 22.7596 -1.53634 7.89208 -1.53632 -0.328525 12.183 7.89208 12.183 0.099672 GPRESSAVG: 1082000 23.258 -1.62168 8.48627 -1.56604 -0.632886 11.8224 7.7207 11.8255 -0.0396212 TIMING: 1082000 CPU: 3021.38, 0.00255367/step Wall: 3021.38, 0.00255367/step, 2.77924 hours remaining, 208.242188 MB of memory in use. ENERGY: 1082000 601.4386 1802.6790 1716.0390 104.2982 -212050.4495 18143.9516 0.0000 0.0000 34521.7440 -155160.2992 299.3905 -189682.0432 -155066.6453 299.3706 59.9639 92.6956 562209.6584 7.5103 7.5285 PRESSURE: 1083000 -303.736 -14.4025 179.429 -14.4039 -58.1831 -78.5379 179.428 -78.5363 -151.383 GPRESSURE: 1083000 -238.279 -76.3827 176.633 -9.07117 -62.1056 -22.2294 91.0857 -53.0304 -123.464 PRESSAVG: 1083000 4.54185 11.3637 11.633 11.3637 -15.8623 22.5351 11.633 22.5351 24.1497 GPRESSAVG: 1083000 4.31658 11.5489 11.2709 11.7267 -16.0462 22.6027 11.7201 23.0358 24.4611 TIMING: 1083000 CPU: 3023.95, 0.00256564/step Wall: 3023.95, 0.00256564/step, 2.79156 hours remaining, 208.242188 MB of memory in use. ENERGY: 1083000 602.6034 1825.3016 1733.3619 118.1048 -211521.2936 17849.0326 0.0000 0.0000 34776.4903 -154616.3991 301.5998 -189392.8894 -154525.2726 300.5878 -171.1008 -141.2829 562235.6840 4.2764 4.2438 PRESSURE: 1084000 -143.715 170.565 -52.8396 170.565 -109.312 84.6837 -52.8401 84.6845 32.3801 GPRESSURE: 1084000 -108.668 54.2182 -12.7133 151.547 -74.4539 47.5574 -94.3707 54.6895 73.6229 PRESSAVG: 1084000 -3.92302 5.03866 -13.042 5.03866 14.6455 -0.19304 -13.0419 -0.193024 -0.34007 GPRESSAVG: 1084000 -3.70779 4.92917 -12.8956 4.69377 14.7288 0.0896391 -13.1131 -0.697818 -0.79685 TIMING: 1084000 CPU: 3026.5, 0.00255492/step Wall: 3026.5, 0.00255492/step, 2.77918 hours remaining, 208.242188 MB of memory in use. ENERGY: 1084000 596.7320 1772.9903 1736.3954 96.7639 -211965.6880 18107.5931 0.0000 0.0000 34575.1867 -155080.0267 299.8539 -189655.2134 -154993.4618 300.5818 -73.5488 -36.4995 561263.0230 3.4608 3.4081 LDB: ============= START OF LOAD BALANCING ============== 3030.53 LDB: ============== END OF LOAD BALANCING =============== 3030.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3030.53 LDB: ============= START OF LOAD BALANCING ============== 3030.79 LDB: Largest compute 5842 load 0.021252 is 17.9% of average load 0.119001 LDB: Average compute 0.001338 is 1.1% of average load 0.119001 LDB: TIME 3030.79 LOAD: AVG 0.119001 MAX 0.16371 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.043 MB LDB: TIME 3030.79 LOAD: AVG 0.119001 MAX 0.163711 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: TIME 3030.79 LOAD: AVG 0.119001 MAX 0.163711 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3030.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3030.8 PRESSURE: 1085000 331.83 -29.9395 -147.28 -29.9397 -56.1633 -139.857 -147.279 -139.857 12.1705 GPRESSURE: 1085000 373.044 -36.1876 -179.346 -7.21031 -27.9476 -187.451 -57.3951 -115.987 38.9873 PRESSAVG: 1085000 36.4109 -18.5708 -18.5402 -18.5708 -39.2813 -23.2942 -18.5402 -23.2942 -0.675775 GPRESSAVG: 1085000 36.3347 -18.465 -18.3117 -18.5069 -39.351 -23.5397 -18.8695 -22.8148 -0.310974 TIMING: 1085000 CPU: 3029.08, 0.0025773/step Wall: 3029.08, 0.0025773/step, 2.80281 hours remaining, 209.207031 MB of memory in use. ENERGY: 1085000 591.4173 1808.3151 1706.0266 107.0453 -212694.1183 18622.3633 0.0000 0.0000 34808.0392 -155050.9114 301.8734 -189858.9506 -154964.1521 300.4610 95.9458 128.0279 563150.0128 -1.1820 -1.1091 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 -96.1339 155.106 -35.589 155.106 -239.691 11.4754 -35.5881 11.4759 -138.12 GPRESSURE: 1086000 -22.3248 136.028 -115.439 141.328 -190.252 -11.6237 -26.6841 9.08178 -167.832 PRESSAVG: 1086000 27.9305 -4.65986 -18.4756 -4.65987 -16.6253 6.9915 -18.4756 6.9915 -11.2135 GPRESSAVG: 1086000 28.1178 -4.22256 -19.2612 -4.96644 -16.7088 7.2751 -18.246 6.8331 -11.2851 TIMING: 1086000 CPU: 3032.61, 0.00352836/step Wall: 3032.61, 0.00352836/step, 3.83611 hours remaining, 209.207031 MB of memory in use. ENERGY: 1086000 590.8302 1772.2342 1726.8031 102.7299 -211852.7730 17999.5080 0.0000 0.0000 34423.7133 -155236.9543 298.5403 -189660.6676 -155151.3874 299.6350 -157.9817 -126.8030 562930.0104 0.0306 0.0413 PRESSURE: 1087000 39.6082 60.0484 -12.3526 60.0476 69.6189 -155.788 -12.3528 -155.786 -74.6165 GPRESSURE: 1087000 50.449 139.32 -6.58729 17.7646 80.5879 -201.445 47.0177 -185.897 -0.440281 PRESSAVG: 1087000 -2.44232 7.91036 -15.2335 7.91038 0.179907 0.298426 -15.2335 0.298461 11.3992 GPRESSAVG: 1087000 -2.60957 7.78474 -15.0203 8.33772 0.252635 0.151291 -15.6381 0.181684 11.55 TIMING: 1087000 CPU: 3035.17, 0.00256047/step Wall: 3035.17, 0.00256047/step, 2.78309 hours remaining, 209.207031 MB of memory in use. ENERGY: 1087000 593.0786 1833.0318 1726.2443 95.8344 -212221.9514 18190.4275 0.0000 0.0000 34583.4683 -155199.8666 299.9258 -189783.3348 -155108.2694 298.8913 11.5369 43.5322 561695.4185 3.0456 3.0644 PRESSURE: 1088000 -75.7518 7.65111 -6.2923 7.65106 166.339 92.1387 -6.29203 92.1389 -253.536 GPRESSURE: 1088000 -72.4249 -11.3578 99.2825 -76.9472 184.792 206.987 -53.081 62.748 -175.928 PRESSAVG: 1088000 22.8379 15.4308 24.8792 15.4308 -7.05779 -30.9009 24.8792 -30.9009 -28.2069 GPRESSAVG: 1088000 22.8542 15.1482 24.8795 15.3077 -6.89658 -30.8263 24.8036 -30.7091 -28.6034 TIMING: 1088000 CPU: 3037.72, 0.00255185/step Wall: 3037.72, 0.00255185/step, 2.77301 hours remaining, 209.207031 MB of memory in use. ENERGY: 1088000 576.9233 1790.0845 1734.2259 109.3701 -212539.2532 18249.1969 0.0000 0.0000 34392.6528 -155686.7997 298.2709 -190079.4525 -155594.4414 299.1150 -54.3162 -21.1870 563102.2089 -4.1423 -4.2153 LDB: ============= START OF LOAD BALANCING ============== 3041.75 LDB: ============== END OF LOAD BALANCING =============== 3041.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3041.75 LDB: ============= START OF LOAD BALANCING ============== 3042.01 LDB: Largest compute 5842 load 0.020477 is 17.2% of average load 0.118935 LDB: Average compute 0.001348 is 1.1% of average load 0.118935 LDB: TIME 3042.01 LOAD: AVG 0.118935 MAX 0.165666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.332 MB LDB: TIME 3042.01 LOAD: AVG 0.118935 MAX 0.165666 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.512 MB LDB: TIME 3042.01 LOAD: AVG 0.118935 MAX 0.165666 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.512 MB LDB: ============== END OF LOAD BALANCING =============== 3042.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3042.02 PRESSURE: 1089000 165.088 96.9184 -118.238 96.9188 -141.026 22.2985 -118.239 22.2967 262.747 GPRESSURE: 1089000 195.947 99.7765 -131.346 46.8101 -46.2383 18.6001 -72.0795 -101.064 252.657 PRESSAVG: 1089000 20.1634 32.7039 30.5336 32.7038 -20.6079 18.909 30.5336 18.9089 3.91531 GPRESSAVG: 1089000 19.9362 33.2355 30.222 32.5298 -20.8213 18.5132 31.2025 18.884 4.2891 TIMING: 1089000 CPU: 3040.29, 0.0025721/step Wall: 3040.29, 0.0025721/step, 2.7943 hours remaining, 208.242188 MB of memory in use. ENERGY: 1089000 619.2508 1833.2745 1760.6370 109.7636 -212751.2646 18382.5821 0.0000 0.0000 34673.8562 -155371.9005 300.7097 -190045.7566 -155279.8341 299.1202 95.6030 134.1218 560574.9510 1.1569 1.1347 PRESSURE: 1090000 -207.87 -15.0892 43.2055 -15.0883 -344.912 112.756 43.2037 112.756 -387.608 GPRESSURE: 1090000 -154.659 69.2947 119.028 24.6132 -333.686 144.91 26.9746 58.2013 -363.651 PRESSAVG: 1090000 1.77768 -15.1083 2.12141 -15.1084 22.9758 22.808 2.12144 22.808 -29.0212 GPRESSAVG: 1090000 1.9331 -15.1606 2.992 -15.0083 23.2451 22.9249 1.36856 22.5847 -29.198 TIMING: 1090000 CPU: 3042.86, 0.00256246/step Wall: 3042.86, 0.00256246/step, 2.78312 hours remaining, 208.242188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1090000 622.9483 1846.3679 1721.5065 99.7373 -211800.2840 17712.7683 0.0000 0.0000 34552.5996 -155244.3560 299.6581 -189796.9556 -155149.6550 299.2994 -313.4633 -283.9988 563416.3527 -1.4226 -1.3399 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 -145.394 42.1229 -146.269 42.1229 236.029 96.988 -146.269 96.9868 35.559 GPRESSURE: 1091000 -97.4948 23.5196 -144.428 11.9803 244.967 87.2684 -141.826 143.684 80.3961 PRESSAVG: 1091000 41.9974 7.80915 -12.4842 7.8091 -48.3048 25.0868 -12.4842 25.0868 20.6906 GPRESSAVG: 1091000 42.022 8.00099 -13.152 7.78826 -48.3026 25.1784 -12.2656 25.2272 20.6685 TIMING: 1091000 CPU: 3045.64, 0.00278738/step Wall: 3045.64, 0.00278738/step, 3.02663 hours remaining, 208.242188 MB of memory in use. ENERGY: 1091000 649.0692 1862.9647 1717.7281 89.4405 -212515.4936 18461.0458 0.0000 0.0000 34525.0429 -155210.2024 299.4191 -189735.2452 -155112.2682 300.1295 42.0646 75.9561 560635.8491 4.7944 4.7960 PRESSURE: 1092000 11.0131 2.16506 161.384 2.16566 -33.306 130.175 161.384 130.175 -306.056 GPRESSURE: 1092000 58.1673 -40.7049 135.478 48.6422 -3.94398 177.413 209.362 92.512 -292.267 PRESSAVG: 1092000 23.9614 -5.15203 23.2147 -5.15203 -6.4229 26.0731 23.2147 26.0732 -30.2221 GPRESSAVG: 1092000 24.0823 -5.31936 23.1887 -4.46907 -6.34977 26.1329 23.0709 25.9872 -30.3863 TIMING: 1092000 CPU: 3048.22, 0.00257303/step Wall: 3048.22, 0.00257303/step, 2.79316 hours remaining, 208.242188 MB of memory in use. ENERGY: 1092000 599.5014 1761.0001 1756.5040 102.4097 -212470.5891 18106.0974 0.0000 0.0000 34793.9505 -155351.1260 301.7512 -190145.0765 -155253.5743 299.7380 -109.4495 -79.3478 560139.9030 -4.2279 -4.2179 LDB: ============= START OF LOAD BALANCING ============== 3052.24 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3052.24 LDB: =============== DONE WITH MIGRATION ================ 3052.24 LDB: ============= START OF LOAD BALANCING ============== 3052.5 LDB: Largest compute 5842 load 0.022728 is 19.1% of average load 0.118864 LDB: Average compute 0.001353 is 1.1% of average load 0.118864 LDB: TIME 3052.5 LOAD: AVG 0.118864 MAX 0.162431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.523 MB LDB: TIME 3052.5 LOAD: AVG 0.118864 MAX 0.162431 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: TIME 3052.51 LOAD: AVG 0.118864 MAX 0.162431 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3052.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3052.51 PRESSURE: 1093000 79.2545 -22.1122 -61.8161 -22.1123 -44.1472 -154.47 -61.8148 -154.469 -120.072 GPRESSURE: 1093000 160.852 -66.7873 -43.4318 39.0465 -88.4473 -158.819 -55.0435 -89.4555 -62.5476 PRESSAVG: 1093000 -5.45612 -6.92854 -31.7927 -6.92853 29.2423 -22.8943 -31.7927 -22.8943 -27.4378 GPRESSAVG: 1093000 -5.56116 -6.82964 -31.8766 -7.21509 29.035 -22.5571 -31.7887 -22.6252 -27.185 TIMING: 1093000 CPU: 3050.8, 0.00257968/step Wall: 3050.8, 0.00257968/step, 2.79967 hours remaining, 209.578125 MB of memory in use. ENERGY: 1093000 594.4584 1757.3598 1739.1425 112.0324 -212690.1388 18390.9505 0.0000 0.0000 34650.6230 -155445.5722 300.5082 -190096.1952 -155348.8710 299.3090 -28.3215 3.2857 562529.0865 -1.2172 -1.2371 PRESSURE: 1094000 -94.2468 -57.2706 35.0267 -57.271 -115.888 -82.0084 35.0266 -82.0084 -65.176 GPRESSURE: 1094000 -33.5709 -7.95968 47.9905 -55.5274 -122.839 -59.5494 -4.68172 -88.4497 -13.4874 PRESSAVG: 1094000 -26.5631 -19.0717 21.089 -19.0717 -18.6556 -6.0395 21.089 -6.03952 63.0185 GPRESSAVG: 1094000 -26.5758 -18.8823 21.1526 -19.1188 -18.4782 -6.49231 21.1065 -5.50513 63.0513 TIMING: 1094000 CPU: 3053.36, 0.00256766/step Wall: 3053.36, 0.00256766/step, 2.78591 hours remaining, 209.648438 MB of memory in use. ENERGY: 1094000 601.4659 1796.5393 1721.7381 96.5034 -212206.3032 17900.5222 0.0000 0.0000 34614.9949 -155474.5395 300.1992 -190089.5343 -155387.0872 299.3943 -91.7702 -56.6323 559982.0135 5.9333 5.9991 PRESSURE: 1095000 -54.9879 32.7626 -114.71 32.7623 -184.213 -54.655 -114.711 -54.6546 -159.56 GPRESSURE: 1095000 -13.9185 57.491 -82.8666 -9.6183 -163.039 -139.556 -156.189 33.5235 -128.567 PRESSAVG: 1095000 -35.7716 -39.6563 -31.6295 -39.6563 -0.429709 11.0634 -31.6295 11.0635 27.0585 GPRESSAVG: 1095000 -35.5774 -39.7504 -31.9981 -39.3815 -0.219798 10.7657 -31.7651 10.7414 26.6716 TIMING: 1095000 CPU: 3055.93, 0.00256177/step Wall: 3055.93, 0.00256177/step, 2.77881 hours remaining, 209.648438 MB of memory in use. ENERGY: 1095000 607.0270 1716.0269 1732.5432 91.7052 -212445.0986 18068.9634 0.0000 0.0000 34629.7620 -155599.0709 300.3273 -190228.8329 -155500.0720 298.8466 -132.9200 -101.8413 562511.4369 -3.0476 -3.0419 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 -84.2652 -44.1853 -64.3604 -44.1854 -214.235 19.6567 -64.3611 19.6583 -93.0962 GPRESSURE: 1096000 -4.98554 -20.7328 -16.8735 -41.978 -219.982 77.062 -110.621 -139.787 -61.7599 PRESSAVG: 1096000 7.15756 12.752 -63.5818 12.752 -3.28222 -18.8178 -63.5818 -18.8178 2.27134 GPRESSAVG: 1096000 7.23794 12.6975 -63.5032 12.9922 -3.49027 -18.8527 -63.8161 -18.807 2.27184 TIMING: 1096000 CPU: 3058.5, 0.00257624/step Wall: 3058.5, 0.00257624/step, 2.79379 hours remaining, 209.648438 MB of memory in use. ENERGY: 1096000 632.3133 1788.3187 1713.0767 90.7772 -212229.5196 18061.5611 0.0000 0.0000 34425.6027 -155517.8700 298.5567 -189943.4727 -155422.1684 298.6206 -130.5321 -95.5759 560664.7041 2.0489 2.0065 LDB: ============= START OF LOAD BALANCING ============== 3062.53 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3062.53 LDB: =============== DONE WITH MIGRATION ================ 3062.53 LDB: ============= START OF LOAD BALANCING ============== 3062.79 LDB: Largest compute 5842 load 0.021265 is 17.9% of average load 0.118977 LDB: Average compute 0.001340 is 1.1% of average load 0.118977 LDB: TIME 3062.79 LOAD: AVG 0.118977 MAX 0.164516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.672 MB LDB: TIME 3062.79 LOAD: AVG 0.118977 MAX 0.164516 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: TIME 3062.79 LOAD: AVG 0.118977 MAX 0.164516 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3062.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3062.8 PRESSURE: 1097000 -81.7405 186.992 68.6023 186.991 102.531 -159.776 68.6025 -159.775 151.373 GPRESSURE: 1097000 -26.0007 193.893 10.7558 264.259 93.997 -168.039 60.9925 -140.453 187.337 PRESSAVG: 1097000 -2.63626 -35.9637 14.624 -35.9638 0.768272 -40.4714 14.624 -40.4714 20.9226 GPRESSAVG: 1097000 -2.8922 -36.4787 14.4932 -36.0918 0.50108 -40.2871 14.9911 -40.3678 21.1832 TIMING: 1097000 CPU: 3061.08, 0.00257672/step Wall: 3061.08, 0.00257672/step, 2.79359 hours remaining, 210.089844 MB of memory in use. ENERGY: 1097000 600.2236 1766.5149 1715.8451 96.0192 -212432.2370 18411.1035 0.0000 0.0000 34495.8097 -155346.7210 299.1656 -189842.5307 -155243.2488 299.2457 57.3877 85.1112 561489.0781 6.3515 6.2640 PRESSURE: 1098000 81.5272 73.8622 38.5438 73.8625 163.011 -24.9371 38.5441 -24.9372 -50.6928 GPRESSURE: 1098000 82.9847 -60.081 -14.9292 70.7689 261.186 -137.735 -39.2914 36.6614 -65.1754 PRESSAVG: 1098000 4.32744 28.5748 22.3502 28.5748 -3.46683 -24.1613 22.3502 -24.1613 0.575387 GPRESSAVG: 1098000 4.38992 29.2526 22.4005 28.7027 -3.332 -24.0996 22.285 -24.2245 0.279957 TIMING: 1098000 CPU: 3063.64, 0.00255801/step Wall: 3063.64, 0.00255801/step, 2.7726 hours remaining, 210.289062 MB of memory in use. ENERGY: 1098000 592.2934 1858.9557 1724.5582 89.9684 -212605.9292 18416.5407 0.0000 0.0000 34308.9807 -155614.6321 297.5453 -189923.6128 -155517.9381 299.1200 64.6152 92.9983 562312.7695 0.4787 0.4460 PRESSURE: 1099000 -110.217 -50.4851 -27.227 -50.4841 11.2112 127.58 -27.226 127.581 -10.6545 GPRESSURE: 1099000 -11.7011 33.6716 4.50664 -17.4303 -13.4971 101.211 -64.679 170.687 27.6566 PRESSAVG: 1099000 1.81579 32.7514 -5.18362 32.7515 17.8388 8.62339 -5.18363 8.6234 -20.9545 GPRESSAVG: 1099000 1.97702 32.5725 -5.28059 33.0559 17.7493 8.52267 -5.10308 8.69199 -21.0866 TIMING: 1099000 CPU: 3066.19, 0.00255774/step Wall: 3066.19, 0.00255774/step, 2.77159 hours remaining, 210.289062 MB of memory in use. ENERGY: 1099000 605.5503 1777.8398 1749.3393 101.8970 -212697.7856 18510.2828 0.0000 0.0000 34100.4698 -155852.4066 295.7370 -189952.8764 -155765.4519 297.6488 -36.5533 0.8195 562734.5655 -0.4333 -0.4534 PRESSURE: 1100000 189.616 87.7384 -103.597 87.7394 -89.3797 -38.6366 -103.598 -38.6355 66.8853 GPRESSURE: 1100000 243.846 82.16 -8.34132 138.83 -80.6209 -125.391 -178.504 2.5131 104.113 PRESSAVG: 1100000 28.0475 -2.76863 -11.8912 -2.76863 -26.0457 -27.9485 -11.8912 -27.9486 16.1128 GPRESSAVG: 1100000 28.0962 -2.79145 -11.9889 -2.91737 -25.8693 -27.8809 -11.9994 -27.2658 16.2522 TIMING: 1100000 CPU: 3068.76, 0.00256767/step Wall: 3068.76, 0.00256767/step, 2.78164 hours remaining, 210.289062 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: 1100000 568.8668 1731.3235 1732.8249 106.9183 -212212.7747 18203.4759 0.0000 0.0000 34520.9036 -155348.4617 299.3832 -189869.3653 -155259.0906 298.5822 55.7073 89.1126 561555.0558 6.0382 6.1597 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 ============== 3072.88 LDB: ============== END OF LOAD BALANCING =============== 3072.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3072.88 LDB: ============= START OF LOAD BALANCING ============== 3073.13 LDB: Largest compute 5842 load 0.020493 is 17.2% of average load 0.119036 LDB: Average compute 0.001347 is 1.1% of average load 0.119036 LDB: TIME 3073.14 LOAD: AVG 0.119036 MAX 0.167874 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 3073.14 LOAD: AVG 0.119036 MAX 0.167874 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: TIME 3073.14 LOAD: AVG 0.119036 MAX 0.167874 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: ============== END OF LOAD BALANCING =============== 3073.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3073.14 PRESSURE: 1101000 -84.5453 -61.9275 104.974 -61.9278 -21.9343 83.8181 104.974 83.8179 -7.28337 GPRESSURE: 1101000 -39.6169 9.78349 112.561 -73.5537 -2.75525 75.3788 67.406 38.3681 48.0523 PRESSAVG: 1101000 -17.5465 8.82599 -8.88735 8.82598 21.0931 -6.65398 -8.8874 -6.654 -14.6313 GPRESSAVG: 1101000 -17.5594 9.00325 -8.77374 9.35414 20.934 -6.38471 -8.92364 -7.32122 -14.3691 TIMING: 1101000 CPU: 3071.43, 0.00266595/step Wall: 3071.43, 0.00266595/step, 2.88738 hours remaining, 211.816406 MB of memory in use. ENERGY: 1101000 607.1348 1822.0475 1762.1470 98.6579 -212103.7721 18243.7170 0.0000 0.0000 34436.8905 -155133.1775 298.6546 -189570.0680 -155046.4795 299.3468 -37.9210 1.8934 562302.4863 -3.6949 -3.6648 PRESSURE: 1102000 53.9896 4.82005 49.3531 4.82065 94.2983 -41.2436 49.3533 -41.2436 -330.601 GPRESSURE: 1102000 89.1305 -52.7369 -26.3454 111.58 160.399 -5.47934 115.651 -62.2681 -337.357 PRESSAVG: 1102000 -6.0276 -28.0408 32.5545 -28.0408 10.5501 -34.0407 32.5546 -34.0407 1.98242 GPRESSAVG: 1102000 -6.05032 -27.8719 32.2846 -28.1747 10.3955 -34.2421 32.706 -33.9091 2.23481 TIMING: 1102000 CPU: 3073.98, 0.00255442/step Wall: 3073.98, 0.00255442/step, 2.76587 hours remaining, 211.882812 MB of memory in use. ENERGY: 1102000 570.9854 1826.3760 1742.6248 101.6255 -212120.5132 18155.8306 0.0000 0.0000 34563.4552 -155159.6157 299.7522 -189723.0709 -155065.4883 299.8903 -60.7710 -29.2758 561333.2810 2.1683 2.1933 PRESSURE: 1103000 222.272 -89.247 -77.7591 -89.2476 76.982 -144.426 -77.7597 -144.426 -10.7684 GPRESSURE: 1103000 255.355 -75.6552 -132.713 -104.886 181.834 -138.657 -11.1608 -108.176 -46.2439 PRESSAVG: 1103000 25.691 7.93612 11.4136 7.93613 -41.4385 20.6611 11.4136 20.6611 11.5496 GPRESSAVG: 1103000 25.7126 7.78964 11.5972 7.96708 -41.3127 20.308 11.6606 20.5942 11.4757 TIMING: 1103000 CPU: 3076.54, 0.00255853/step Wall: 3076.54, 0.00255853/step, 2.76961 hours remaining, 211.882812 MB of memory in use. ENERGY: 1103000 608.5688 1764.0820 1722.3358 99.9289 -212401.4338 18397.2875 0.0000 0.0000 34583.6942 -155225.5366 299.9277 -189809.2308 -155138.0830 299.5818 96.1620 130.3151 561269.7437 -1.3993 -1.3748 PRESSURE: 1104000 -230.987 -62.9209 100.812 -62.9206 -129.048 108.002 100.812 108.001 -166.594 GPRESSURE: 1104000 -158.786 -26.7452 81.6659 4.28127 -93.024 22.016 44.8571 157.263 -184.74 PRESSAVG: 1104000 -17.3489 45.9706 -34.9512 45.9706 10.1875 20.104 -34.9511 20.104 -5.99259 GPRESSAVG: 1104000 -17.3671 45.8716 -34.546 46.483 10.3648 20.2928 -35.2473 20.027 -6.37301 TIMING: 1104000 CPU: 3079.1, 0.00256082/step Wall: 3079.1, 0.00256082/step, 2.77138 hours remaining, 211.882812 MB of memory in use. ENERGY: 1104000 594.0009 1837.0283 1748.5090 109.7193 -212397.0936 18092.4827 0.0000 0.0000 34560.3786 -155454.9746 299.7255 -190015.3532 -155368.1563 299.0859 -175.5431 -145.5168 562183.3506 -4.3847 -4.4584 LDB: ============= START OF LOAD BALANCING ============== 3083.13 LDB: ============== END OF LOAD BALANCING =============== 3083.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3083.13 LDB: ============= START OF LOAD BALANCING ============== 3083.38 LDB: Largest compute 5842 load 0.021227 is 17.9% of average load 0.118873 LDB: Average compute 0.001344 is 1.1% of average load 0.118873 LDB: TIME 3083.39 LOAD: AVG 0.118873 MAX 0.164441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.746 MB LDB: TIME 3083.39 LOAD: AVG 0.118873 MAX 0.164441 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: TIME 3083.39 LOAD: AVG 0.118873 MAX 0.164441 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3083.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3083.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1105000 WRITING COORDINATES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1105000 -351.689 -20.2586 228.376 -20.2588 -185.003 -32.3326 228.377 -32.3306 -148.032 GPRESSURE: 1105000 -244.363 -82.9633 193.142 -21.1632 -211.035 1.10066 239.974 -116.481 -132.872 PRESSAVG: 1105000 -5.10831 -11.1523 -0.176779 -11.1524 19.246 -4.80788 -0.176808 -4.80788 1.60817 GPRESSAVG: 1105000 -5.10342 -11.1691 -0.481381 -11.9252 19.0697 -4.93184 -0.257128 -4.41493 1.70624 TIMING: 1105000 CPU: 3081.69, 0.00259002/step Wall: 3081.69, 0.00259002/step, 2.80226 hours remaining, 209.253906 MB of memory in use. ENERGY: 1105000 617.4721 1739.4494 1739.1617 106.2044 -212149.2674 17849.6313 0.0000 0.0000 34340.9960 -155756.3525 297.8229 -190097.3484 -155660.3320 298.7053 -228.2412 -196.0901 560966.8400 5.2486 5.2242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1105000 PRESSURE: 1106000 -57.8376 149.941 -4.88687 149.941 -77.3782 -117.694 -4.88821 -117.694 -141.706 GPRESSURE: 1106000 -76.3934 80.0982 77.3871 211.179 -31.5805 -127.683 -26.5853 -154.67 -78.2468 PRESSAVG: 1106000 -27.9996 -16.3869 -2.33295 -16.3869 58.6588 -4.95963 -2.33296 -4.95961 -21.4336 GPRESSAVG: 1106000 -28.0155 -16.4887 -2.06073 -16.0416 58.3714 -4.61311 -2.12861 -5.07338 -21.4937 TIMING: 1106000 CPU: 3084.25, 0.00256216/step Wall: 3084.25, 0.00256216/step, 2.77141 hours remaining, 209.253906 MB of memory in use. ENERGY: 1106000 604.8952 1823.2076 1737.5162 107.6900 -212394.3894 18139.0688 0.0000 0.0000 34596.3617 -155385.6499 300.0376 -189982.0116 -155297.4274 298.4922 -92.3072 -62.0736 562582.8457 3.0752 2.9540 PRESSURE: 1107000 -173.154 110.782 -41.0851 110.78 84.0468 45.62 -41.0853 45.6202 -218.384 GPRESSURE: 1107000 -127.097 84.7146 -83.1925 134.705 103.948 -75.9288 -19.0875 97.407 -190.51 PRESSAVG: 1107000 -1.48709 25.4659 -19.2607 25.4659 29.079 8.6678 -19.2607 8.66778 2.42416 GPRESSAVG: 1107000 -1.32426 25.66 -19.2898 25.4979 28.9808 8.61829 -19.7423 8.82377 2.47041 TIMING: 1107000 CPU: 3086.81, 0.00255978/step Wall: 3086.81, 0.00255978/step, 2.76811 hours remaining, 209.253906 MB of memory in use. ENERGY: 1107000 577.9101 1728.0077 1741.9932 97.8135 -211483.1059 17892.0028 0.0000 0.0000 34269.9046 -155175.4741 297.2064 -189445.3786 -155085.9459 299.0955 -102.4968 -71.2199 561257.6102 10.0053 10.0423 PRESSURE: 1108000 -79.4539 55.5753 63.6935 55.5757 -80.1167 15.8119 63.6945 15.8102 -123.275 GPRESSURE: 1108000 -59.3634 31.9829 66.7794 38.2936 -5.98058 -1.95473 60.5746 66.3767 -123.165 PRESSAVG: 1108000 -20.2086 3.77386 4.85437 3.77389 24.0748 21.7864 4.85438 21.7863 -4.90775 GPRESSAVG: 1108000 -20.1055 3.72931 4.78615 3.75191 24.0743 22.1783 5.2414 21.426 -4.91267 TIMING: 1108000 CPU: 3089.37, 0.00255662/step Wall: 3089.37, 0.00255662/step, 2.76399 hours remaining, 209.253906 MB of memory in use. ENERGY: 1108000 604.3744 1775.5313 1722.1156 103.8983 -212286.7628 18271.2700 0.0000 0.0000 34491.4818 -155318.0913 299.1280 -189809.5731 -155221.1864 299.6933 -94.2818 -62.8364 563936.5271 -0.3472 -0.3146 LDB: ============= START OF LOAD BALANCING ============== 3093.39 LDB: ============== END OF LOAD BALANCING =============== 3093.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3093.39 LDB: ============= START OF LOAD BALANCING ============== 3093.65 LDB: Largest compute 5842 load 0.019937 is 16.8% of average load 0.118984 LDB: Average compute 0.001350 is 1.1% of average load 0.118984 LDB: TIME 3093.66 LOAD: AVG 0.118984 MAX 0.167144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.766 MB LDB: TIME 3093.66 LOAD: AVG 0.118984 MAX 0.167144 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.969 MB LDB: TIME 3093.66 LOAD: AVG 0.118984 MAX 0.167144 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.969 MB LDB: ============== END OF LOAD BALANCING =============== 3093.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3093.66 PRESSURE: 1109000 -57.8526 121.46 -61.7929 121.46 -192.628 58.8604 -61.792 58.8614 65.9269 GPRESSURE: 1109000 -23.5239 114.825 -92.1807 134.689 -199.239 35.4098 -19.7042 63.2776 126.158 PRESSAVG: 1109000 -7.50579 17.9581 3.26778 17.9581 6.88644 5.79832 3.26776 5.79829 6.92612 GPRESSAVG: 1109000 -7.66298 17.5968 2.96304 18.1438 6.95542 5.64231 3.79435 5.63679 7.08167 TIMING: 1109000 CPU: 3091.94, 0.00256783/step Wall: 3091.94, 0.00256783/step, 2.7754 hours remaining, 208.242188 MB of memory in use. ENERGY: 1109000 606.1683 1779.2204 1742.2699 107.7693 -212278.0696 18158.0877 0.0000 0.0000 34694.5461 -155190.0080 300.8891 -189884.5541 -155101.6079 299.8052 -61.5180 -32.2018 561759.4945 2.1023 2.1247 PRESSURE: 1110000 85.4751 87.897 -10.2419 87.8959 58.2831 74.8445 -10.241 74.8411 -171.373 GPRESSURE: 1110000 156.961 77.6638 -62.3333 78.9063 41.5623 71.4762 33.0187 124.085 -139.07 PRESSAVG: 1110000 -19.4254 10.4724 -7.96826 10.4725 20.8923 6.43904 -7.96829 6.43906 13.8083 GPRESSAVG: 1110000 -19.6407 11.1748 -8.03861 10.2122 21.2305 6.31472 -8.30047 6.63175 13.9213 TIMING: 1110000 CPU: 3094.5, 0.00255951/step Wall: 3094.5, 0.00255951/step, 2.7657 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: 1110000 586.0051 1781.4020 1735.6773 100.7543 -212555.7399 18420.1602 0.0000 0.0000 34220.6014 -155711.1396 296.7788 -189931.7410 -155616.1407 299.0880 -9.2048 19.8177 561682.7049 5.0917 5.1704 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 12.7812 -26.126 -15.5212 -26.1257 -52.2018 -197.023 -15.5202 -197.024 -205.188 GPRESSURE: 1111000 -19.3943 -74.0947 -36.0604 -35.5938 80.4978 -66.8989 24.3194 -302.74 -198.813 PRESSAVG: 1111000 -0.378845 -25.2848 6.12963 -25.2848 -5.30589 0.195112 6.12966 0.195103 -19.7663 GPRESSAVG: 1111000 -0.368122 -25.4703 6.6376 -25.4362 -5.37289 0.330668 6.41114 0.105291 -20.06 TIMING: 1111000 CPU: 3097.07, 0.00257482/step Wall: 3097.07, 0.00257482/step, 2.78152 hours remaining, 208.441406 MB of memory in use. ENERGY: 1111000 597.8435 1782.7184 1718.6163 104.9295 -212642.8597 18318.5838 0.0000 0.0000 34302.6356 -155817.5327 297.4902 -190120.1683 -155727.1890 298.1262 -81.5362 -45.9032 561900.7335 -8.4837 -8.6003 PRESSURE: 1112000 -12.8524 43.1266 110.653 43.1255 130.549 137.991 110.653 137.992 224.631 GPRESSURE: 1112000 81.8426 99.9733 45.8872 90.7609 73.3487 85.0519 84.2423 164.324 284.553 PRESSAVG: 1112000 -39.6053 -1.47215 -5.73037 -1.47214 21.7942 -7.40132 -5.73039 -7.40132 33.7789 GPRESSAVG: 1112000 -39.4648 -1.70947 -6.10627 -0.984552 21.7731 -7.57687 -6.16489 -6.69312 33.6573 TIMING: 1112000 CPU: 3099.63, 0.00255581/step Wall: 3099.63, 0.00255581/step, 2.76027 hours remaining, 208.441406 MB of memory in use. ENERGY: 1112000 581.2879 1744.4065 1747.7091 103.4268 -212482.7935 18344.8761 0.0000 0.0000 34291.9783 -155669.1089 297.3978 -189961.0872 -155576.5967 298.1590 114.1092 146.5815 561201.8134 5.3226 5.3219 LDB: ============= START OF LOAD BALANCING ============== 3103.65 LDB: ============== END OF LOAD BALANCING =============== 3103.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3103.65 LDB: ============= START OF LOAD BALANCING ============== 3103.91 LDB: Largest compute 5842 load 0.020306 is 17.1% of average load 0.118996 LDB: Average compute 0.001345 is 1.1% of average load 0.118996 LDB: TIME 3103.91 LOAD: AVG 0.118996 MAX 0.167022 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.242 MB LDB: TIME 3103.91 LOAD: AVG 0.118996 MAX 0.167022 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 3103.91 LOAD: AVG 0.118996 MAX 0.167022 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: ============== END OF LOAD BALANCING =============== 3103.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3103.92 PRESSURE: 1113000 -105.042 100.424 70.8758 100.423 -41.1817 -96.0235 70.8758 -96.0224 -108.441 GPRESSURE: 1113000 -45.7615 143.141 141.439 -0.113566 16.5527 -39.5092 19.451 -175.604 -130.333 PRESSAVG: 1113000 -18.1518 -30.1063 -24.4038 -30.1063 21.261 -45.6583 -24.4038 -45.6584 -18.603 GPRESSAVG: 1113000 -18.1785 -30.1784 -24.1452 -30.1286 21.0429 -45.8774 -24.4654 -45.9886 -18.5269 TIMING: 1113000 CPU: 3102.2, 0.00257611/step Wall: 3102.2, 0.00257611/step, 2.78148 hours remaining, 208.039062 MB of memory in use. ENERGY: 1113000 600.8469 1781.0161 1757.2965 97.3479 -211918.0645 18096.0920 0.0000 0.0000 34262.7383 -155322.7267 297.1442 -189585.4650 -155225.1202 298.5127 -84.8883 -53.1806 562353.5704 -5.1646 -5.2208 PRESSURE: 1114000 -82.5923 0.879222 -137.509 0.878153 87.0433 2.56387 -137.51 2.56261 296.443 GPRESSURE: 1114000 -21.0746 -123.368 -166.684 60.4646 109.308 -38.3172 -221.486 -3.86223 320.086 PRESSAVG: 1114000 -31.8956 -13.9323 -1.80996 -13.9323 11.6465 -16.258 -1.80995 -16.2581 10.2143 GPRESSAVG: 1114000 -31.9401 -13.7905 -1.35454 -14.2963 11.8968 -16.1902 -1.32165 -16.627 10.2123 TIMING: 1114000 CPU: 3104.77, 0.00256645/step Wall: 3104.77, 0.00256645/step, 2.77034 hours remaining, 208.039062 MB of memory in use. ENERGY: 1114000 596.9174 1806.1617 1753.5853 92.1534 -212628.9237 18426.0066 0.0000 0.0000 34314.1303 -155639.9690 297.5899 -189954.0993 -155551.6557 299.3670 100.2979 136.1065 560769.3866 -3.3449 -3.2770 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 299.248 13.097 -37.0019 13.0974 215.912 67.938 -37.0025 67.9379 1.06292 GPRESSURE: 1115000 319.023 -32.6002 -91.8189 -27.7261 281.847 80.759 -17.6685 65.034 12.6517 PRESSAVG: 1115000 21.2622 -19.2274 -26.6448 -19.2274 -17.9398 -12.6523 -26.6448 -12.6523 -8.72417 GPRESSAVG: 1115000 21.1055 -19.1059 -26.7413 -19.1838 -18.0743 -12.6875 -27.125 -13.0739 -8.57701 TIMING: 1115000 CPU: 3107.47, 0.00269808/step Wall: 3107.47, 0.00269808/step, 2.91167 hours remaining, 208.039062 MB of memory in use. ENERGY: 1115000 587.4862 1753.4754 1750.4499 95.9817 -212737.6896 18578.8385 0.0000 0.0000 34338.8429 -155632.6151 297.8043 -189971.4580 -155533.1149 298.4816 172.0745 204.5074 561853.7632 -1.8006 -1.8486 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1115000 PRESSURE: 1116000 92.3325 -11.2338 84.9818 -11.2322 -213.035 -56.291 84.9807 -56.2896 103.093 GPRESSURE: 1116000 130.269 -3.22938 3.177 -65.1899 -169.436 -45.3542 169.001 -47.5176 107.465 PRESSAVG: 1116000 41.3547 2.16654 22.9856 2.16657 -36.6212 11.2002 22.9857 11.2001 1.60542 GPRESSAVG: 1116000 41.204 2.03174 23.2738 2.49376 -36.3194 11.0738 23.0684 11.9263 1.46555 TIMING: 1116000 CPU: 3110.04, 0.00257405/step Wall: 3110.04, 0.00257405/step, 2.77712 hours remaining, 208.039062 MB of memory in use. ENERGY: 1116000 584.4838 1759.6425 1739.8635 93.2412 -212217.4119 18144.8943 0.0000 0.0000 34460.5352 -155434.7513 298.8596 -189895.2865 -155343.9118 298.9963 -5.8698 22.7662 560557.0871 2.1130 2.1167 LDB: ============= START OF LOAD BALANCING ============== 3114.07 LDB: ============== END OF LOAD BALANCING =============== 3114.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3114.07 LDB: ============= START OF LOAD BALANCING ============== 3114.33 LDB: Largest compute 5842 load 0.021846 is 18.4% of average load 0.118974 LDB: Average compute 0.001341 is 1.1% of average load 0.118974 LDB: TIME 3114.33 LOAD: AVG 0.118974 MAX 0.167195 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.121 MB LDB: TIME 3114.33 LOAD: AVG 0.118974 MAX 0.167195 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.191 MB LDB: TIME 3114.33 LOAD: AVG 0.118974 MAX 0.167195 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.191 MB LDB: ============== END OF LOAD BALANCING =============== 3114.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3114.34 PRESSURE: 1117000 -173.38 70.6825 -27.054 70.6818 -270.987 -122.525 -27.0541 -122.527 -209.245 GPRESSURE: 1117000 -93.1073 98.9588 8.85059 39.5883 -240.842 -175.834 13.5439 -6.23096 -206.249 PRESSAVG: 1117000 -9.38699 -3.8726 -1.21787 -3.87257 36.1973 -18.3888 -1.2179 -18.3887 -20.296 GPRESSAVG: 1117000 -9.21846 -3.8033 -1.40712 -3.79174 35.9929 -18.0345 -0.867133 -18.8291 -19.9133 TIMING: 1117000 CPU: 3112.63, 0.00258279/step Wall: 3112.63, 0.00258279/step, 2.78583 hours remaining, 210.984375 MB of memory in use. ENERGY: 1117000 628.4639 1774.4402 1736.2891 115.9284 -211966.3340 17886.2928 0.0000 0.0000 34528.4329 -155296.4868 299.4485 -189824.9196 -155203.6346 298.8728 -217.8706 -180.0660 561620.2292 2.1715 2.2870 PRESSURE: 1118000 -197.947 19.087 63.2228 19.087 7.00718 -68.7221 63.2228 -68.7223 28.0268 GPRESSURE: 1118000 -173.321 59.4941 90.7433 -27.8743 4.39809 -37.763 54.4884 -74.3262 101.112 PRESSAVG: 1118000 -12.9495 -52.4794 -8.21613 -52.4794 -2.38866 -4.73407 -8.21613 -4.73406 23.4257 GPRESSAVG: 1118000 -12.6651 -52.4592 -8.51996 -52.5857 -2.30147 -4.92951 -8.39186 -4.46595 23.4622 TIMING: 1118000 CPU: 3115.19, 0.00256635/step Wall: 3115.19, 0.00256635/step, 2.76738 hours remaining, 211.054688 MB of memory in use. ENERGY: 1118000 608.7445 1820.1662 1708.1977 93.4214 -212365.4921 18162.1428 0.0000 0.0000 34393.8201 -155578.9994 298.2810 -189972.8195 -155489.2501 298.3336 -54.3044 -22.6036 561593.1250 2.6958 2.8319 PRESSURE: 1119000 248.149 0.0448922 -9.52477 0.0449734 -88.8875 16.0222 -9.52482 16.0232 -5.06037 GPRESSURE: 1119000 258.644 -34.181 -92.0423 64.6322 -57.5144 -91.293 95.2149 133.782 59.6272 PRESSAVG: 1119000 15.4438 9.98293 7.81553 9.98295 -2.20368 -6.30611 7.81551 -6.30612 -18.1435 GPRESSAVG: 1119000 15.3609 9.80427 7.76132 9.39304 -2.06512 -6.30223 8.23881 -6.34072 -18.2543 TIMING: 1119000 CPU: 3117.75, 0.00256054/step Wall: 3117.75, 0.00256054/step, 2.7604 hours remaining, 211.054688 MB of memory in use. ENERGY: 1119000 580.6686 1782.8338 1749.2735 99.7231 -212666.8979 18327.4176 0.0000 0.0000 34631.4246 -155495.5566 300.3417 -190126.9812 -155398.5124 298.7955 51.4003 86.9189 561474.5526 -1.6344 -1.6528 PRESSURE: 1120000 -294.117 -88.4681 -17.9301 -88.4676 -73.7265 199.53 -17.9284 199.531 33.2296 GPRESSURE: 1120000 -216.633 -107.562 31.0313 -43.8106 -39.8432 214.189 -21.6931 203.422 24.7786 PRESSAVG: 1120000 -16.5444 14.3488 -3.08023 14.3488 17.2196 0.672815 -3.08021 0.672777 25.3407 GPRESSAVG: 1120000 -16.3001 14.1458 -2.9147 14.3559 17.2285 0.726222 -3.05009 0.597485 25.0653 TIMING: 1120000 CPU: 3120.32, 0.00256489/step Wall: 3120.32, 0.00256489/step, 2.76438 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: 1120000 612.9338 1773.3118 1737.3999 99.6227 -212421.0563 18230.5594 0.0000 0.0000 34553.7658 -155413.4630 299.6682 -189967.2287 -155322.4332 299.1952 -111.5379 -77.2325 562773.9153 8.6720 8.6646 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 ============== 3124.37 LDB: ============== END OF LOAD BALANCING =============== 3124.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3124.37 LDB: ============= START OF LOAD BALANCING ============== 3124.63 LDB: Largest compute 5842 load 0.022216 is 18.7% of average load 0.119021 LDB: Average compute 0.001349 is 1.1% of average load 0.119021 LDB: TIME 3124.63 LOAD: AVG 0.119021 MAX 0.166811 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.668 MB LDB: TIME 3124.63 LOAD: AVG 0.119021 MAX 0.166811 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: TIME 3124.63 LOAD: AVG 0.119021 MAX 0.166811 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3124.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3124.64 PRESSURE: 1121000 -82.0893 42.6065 -25.4159 42.6056 -33.4571 -51.6133 -25.4154 -51.6147 215.799 GPRESSURE: 1121000 -11.4735 11.6065 -69.6453 94.6008 -51.1111 -78.9861 37.3314 65.5283 256.671 PRESSAVG: 1121000 6.08115 1.37573 -0.470513 1.37575 1.88765 4.75248 -0.470465 4.75246 1.63566 GPRESSAVG: 1121000 6.03878 1.20403 -0.554303 1.8506 1.60277 4.74205 -0.841713 4.89917 1.89005 TIMING: 1121000 CPU: 3122.92, 0.00260446/step Wall: 3122.92, 0.00260446/step, 2.8063 hours remaining, 208.351562 MB of memory in use. ENERGY: 1121000 628.6831 1812.3150 1708.1748 87.7610 -212840.9843 18467.5362 0.0000 0.0000 34379.1978 -155757.3166 298.1542 -190136.5144 -155662.0727 298.5495 33.4176 64.6956 562176.4607 3.2015 3.1772 PRESSURE: 1122000 29.0091 -13.9782 -24.8913 -13.9769 319.035 -83.0805 -24.8914 -83.081 -160.325 GPRESSURE: 1122000 50.9233 -42.2201 -114.247 15.6115 350.85 -120.493 -34.2491 -180.419 -109.892 PRESSAVG: 1122000 -19.7775 9.8735 -27.5771 9.87346 2.30072 -3.96198 -27.5772 -3.96201 22.2651 GPRESSAVG: 1122000 -19.9506 9.95556 -27.8235 9.85755 2.52249 -3.83966 -27.2465 -4.25192 22.2624 TIMING: 1122000 CPU: 3125.48, 0.00256143/step Wall: 3125.48, 0.00256143/step, 2.75923 hours remaining, 208.351562 MB of memory in use. ENERGY: 1122000 625.8720 1830.2515 1737.3631 111.5501 -212299.4214 18331.8395 0.0000 0.0000 34381.5222 -155281.0232 298.1744 -189662.5454 -155189.9908 298.9936 62.5730 97.2939 560965.2858 1.5961 1.6114 PRESSURE: 1123000 -216.507 44.3418 51.9728 44.3416 149.464 31.1465 51.9722 31.1451 10.3064 GPRESSURE: 1123000 -228.054 37.3861 24.6675 137.134 161.357 1.88585 48.6925 -43.9788 113.565 PRESSAVG: 1123000 -6.01551 24.4034 43.2204 24.4034 32.41 -21.9909 43.2204 -21.9909 -19.1652 GPRESSAVG: 1123000 -6.10639 24.5239 43.1814 24.5054 32.4128 -21.8111 43.3537 -22.1134 -18.8715 TIMING: 1123000 CPU: 3128.04, 0.0025605/step Wall: 3128.04, 0.0025605/step, 2.75751 hours remaining, 208.351562 MB of memory in use. ENERGY: 1123000 599.5722 1774.6568 1742.1706 112.4169 -212442.0006 18274.3038 0.0000 0.0000 34432.1577 -155506.7225 298.6135 -189938.8802 -155418.8315 298.8225 -18.9123 15.6227 561405.4112 2.4098 2.4783 PRESSURE: 1124000 -87.3343 -104.503 208.243 -104.502 -172.152 -36.2298 208.244 -36.2302 79.3476 GPRESSURE: 1124000 -27.7689 -69.8803 142.829 -33.0183 -172.787 -24.7058 185.281 -110.634 123.469 PRESSAVG: 1124000 -33.1075 -30.3583 8.59859 -30.3582 28.1993 -38.5109 8.59857 -38.5109 17.7383 GPRESSAVG: 1124000 -32.7997 -30.3629 8.68425 -30.382 28.2468 -38.6545 8.31966 -38.3132 17.4621 TIMING: 1124000 CPU: 3130.6, 0.00255665/step Wall: 3130.6, 0.00255665/step, 2.75266 hours remaining, 208.351562 MB of memory in use. ENERGY: 1124000 567.2735 1820.7638 1734.2012 99.6491 -211875.8619 17975.5877 0.0000 0.0000 34425.1221 -155253.2646 298.5525 -189678.3867 -155159.2391 299.5923 -60.0461 -25.6957 561237.6369 4.2767 4.3031 LDB: ============= START OF LOAD BALANCING ============== 3134.62 LDB: ============== END OF LOAD BALANCING =============== 3134.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3134.63 LDB: ============= START OF LOAD BALANCING ============== 3134.88 LDB: Largest compute 5842 load 0.020633 is 17.3% of average load 0.118997 LDB: Average compute 0.001347 is 1.1% of average load 0.118997 LDB: TIME 3134.89 LOAD: AVG 0.118997 MAX 0.165576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.871 MB LDB: TIME 3134.89 LOAD: AVG 0.118997 MAX 0.165576 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: TIME 3134.89 LOAD: AVG 0.118997 MAX 0.165576 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.941 MB LDB: ============== END OF LOAD BALANCING =============== 3134.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3134.89 PRESSURE: 1125000 30.8985 -34.423 -25.9889 -34.4239 -80.7521 -45.6729 -25.9886 -45.6738 72.1744 GPRESSURE: 1125000 68.0818 25.4941 60.9417 -10.2673 -54.2902 -58.9452 -50.4547 -51.7182 114.547 PRESSAVG: 1125000 0.60545 12.4766 20.1347 12.4766 -1.26203 -7.59563 20.1347 -7.59566 -3.36701 GPRESSAVG: 1125000 0.506092 12.0608 20.2181 12.4208 -1.27451 -7.29828 19.9604 -7.14178 -3.46832 TIMING: 1125000 CPU: 3133.18, 0.00257494/step Wall: 3133.18, 0.00257494/step, 2.77164 hours remaining, 210.273438 MB of memory in use. ENERGY: 1125000 589.9932 1831.5022 1740.7570 98.7758 -212120.7738 18127.2725 0.0000 0.0000 34250.0955 -155482.3775 297.0346 -189732.4731 -155392.3450 298.9244 7.4403 42.7794 560428.2028 -1.3412 -1.4122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1125000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1125000 WRITING COORDINATES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1126000 -97.867 57.0392 65.4621 57.0384 -212.917 -115.502 65.4613 -115.502 -56.4975 GPRESSURE: 1126000 -87.8517 55.308 114.299 19.2891 -144.655 -96.867 2.30734 -49.526 -37.3039 PRESSAVG: 1126000 -26.4312 -10.7056 16.72 -10.7056 41.5848 -6.96359 16.72 -6.9636 0.140088 GPRESSAVG: 1126000 -26.4503 -10.8792 17.0501 -10.5622 41.5244 -7.1102 16.7853 -7.05374 0.320138 TIMING: 1126000 CPU: 3135.74, 0.00256611/step Wall: 3135.74, 0.00256611/step, 2.76142 hours remaining, 210.476562 MB of memory in use. ENERGY: 1126000 620.6032 1801.2078 1736.4519 108.4689 -212240.7759 17968.9032 0.0000 0.0000 34509.3096 -155495.8313 299.2826 -190005.1409 -155402.4714 298.6961 -122.4270 -89.9369 560463.9495 5.0979 5.1314 PRESSURE: 1127000 -149.539 65.288 210.934 65.2897 -10.2186 82.0104 210.935 82.0108 3.05214 GPRESSURE: 1127000 -148.089 96.2663 177.027 5.50378 108.365 40.1261 222.218 118.162 -25.3189 PRESSAVG: 1127000 4.16561 15.6557 9.67029 15.6557 -7.78069 42.1694 9.6703 42.1694 4.65309 GPRESSAVG: 1127000 4.1984 16.0026 9.70005 15.3862 -7.74018 41.9644 9.40387 42.2402 4.56217 TIMING: 1127000 CPU: 3138.29, 0.00254382/step Wall: 3138.29, 0.00254382/step, 2.73673 hours remaining, 210.476562 MB of memory in use. ENERGY: 1127000 609.0991 1752.2342 1722.5459 105.9829 -212608.5778 18244.7118 0.0000 0.0000 34179.1431 -155994.8608 296.4193 -190174.0039 -155901.3145 298.2900 -52.2352 -21.6811 562569.4957 0.3460 0.3401 PRESSURE: 1128000 -62.7141 111.338 62.0622 111.338 -286.72 -117.937 62.0622 -117.938 -369.506 GPRESSURE: 1128000 28.3718 167.853 18.6713 123.991 -228.771 -200.556 74.7944 -72.1075 -427.55 PRESSAVG: 1128000 -0.784596 -11.1007 -28.6053 -11.1007 -11.4299 18.7526 -28.6052 18.7525 13.0618 GPRESSAVG: 1128000 -0.756653 -10.7984 -28.8437 -11.2761 -11.2144 19.0001 -28.2845 19.0095 13.0238 TIMING: 1128000 CPU: 3140.84, 0.0025519/step Wall: 3140.84, 0.0025519/step, 2.74472 hours remaining, 210.476562 MB of memory in use. ENERGY: 1128000 611.3095 1815.2150 1730.7651 103.3801 -212049.9572 17853.5003 0.0000 0.0000 34413.2489 -155522.5382 298.4495 -189935.7871 -155430.5899 297.9866 -239.6469 -209.3162 563417.1724 0.2824 0.3509 LDB: ============= START OF LOAD BALANCING ============== 3144.86 LDB: ============== END OF LOAD BALANCING =============== 3144.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3144.86 LDB: ============= START OF LOAD BALANCING ============== 3145.12 LDB: Largest compute 5842 load 0.021273 is 17.9% of average load 0.118908 LDB: Average compute 0.001345 is 1.1% of average load 0.118908 LDB: TIME 3145.12 LOAD: AVG 0.118908 MAX 0.165471 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.625 MB LDB: TIME 3145.12 LOAD: AVG 0.118908 MAX 0.165471 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: TIME 3145.12 LOAD: AVG 0.118908 MAX 0.165471 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3145.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3145.13 PRESSURE: 1129000 -197.125 31.3361 77.5893 31.3358 -85.4235 -127.326 77.5891 -127.325 -263.706 GPRESSURE: 1129000 -127.963 -43.1887 101.922 105.071 -81.882 -165.354 -4.5297 -119.78 -225.33 PRESSAVG: 1129000 35.0681 -10.2888 29.5339 -10.2888 -31.2315 -30.2045 29.5339 -30.2045 -2.66245 GPRESSAVG: 1129000 35.2659 -10.3246 29.4234 -9.745 -31.3845 -30.1465 29.1305 -30.3485 -2.77241 TIMING: 1129000 CPU: 3143.4, 0.00256434/step Wall: 3143.4, 0.00256434/step, 2.75738 hours remaining, 208.359375 MB of memory in use. ENERGY: 1129000 607.5567 1824.4117 1735.7899 107.7152 -211735.0982 17756.8795 0.0000 0.0000 34560.7638 -155141.9813 299.7289 -189702.7451 -155045.2348 299.2704 -182.0849 -145.0584 563996.8218 0.3914 0.3697 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: 1130000 116.691 -14.1503 -92.9758 -14.1502 23.1135 16.1329 -92.9758 16.1314 -72.1499 GPRESSURE: 1130000 164.716 0.34434 -129.256 -12.0673 55.8067 -19.9618 -148.697 -33.8347 -50.8069 PRESSAVG: 1130000 2.3429 6.64855 11.227 6.64857 -21.8208 34.7731 11.2269 34.7731 2.93453 GPRESSAVG: 1130000 2.11353 6.60314 11.1529 6.26998 -21.6363 34.7876 11.3037 34.414 2.94113 TIMING: 1130000 CPU: 3146.19, 0.00278665/step Wall: 3146.19, 0.00278665/step, 2.99565 hours remaining, 208.359375 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: 1130000 586.4131 1802.5529 1728.4761 100.2063 -212153.6470 18232.9863 0.0000 0.0000 34621.3074 -155081.7050 300.2539 -189703.0124 -154993.9793 299.6038 22.5516 56.5718 561680.6161 -5.5145 -5.5272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1130000 PRESSURE: 1131000 -42.5558 9.16514 100.933 9.16474 38.4781 21.7284 100.932 21.7283 -249.958 GPRESSURE: 1131000 26.5856 130.462 123.622 -79.891 43.7254 58.8189 36.1113 86.4187 -219.557 PRESSAVG: 1131000 11.0417 19.1735 21.5547 19.1734 -14.4837 -9.68091 21.5547 -9.6809 -3.17194 GPRESSAVG: 1131000 11.0211 18.8965 21.58 19.3715 -14.6005 -10.036 21.931 -9.46929 -3.09156 TIMING: 1131000 CPU: 3148.75, 0.00256294/step Wall: 3148.75, 0.00256294/step, 2.75445 hours remaining, 208.359375 MB of memory in use. ENERGY: 1131000 596.0880 1845.2257 1752.6293 104.9135 -211992.3617 17965.6717 0.0000 0.0000 34511.5139 -155216.3196 299.3017 -189727.8335 -155124.1301 300.0233 -84.6787 -49.7485 562020.5577 -2.2047 -2.2236 PRESSURE: 1132000 18.4171 -47.143 -8.50053 -47.1426 -139.046 18.975 -8.49994 18.9766 -84.4644 GPRESSURE: 1132000 28.2236 -121.62 33.2503 -73.6667 -131.86 18.1085 109.983 59.7549 11.2328 PRESSAVG: 1132000 -1.76413 1.47059 7.95357 1.47065 -13.4548 -7.08081 7.95355 -7.08088 7.22066 GPRESSAVG: 1132000 -1.81375 1.6967 8.15928 1.3082 -13.2444 -6.55791 7.14705 -7.10949 7.21092 TIMING: 1132000 CPU: 3151.31, 0.00255782/step Wall: 3151.31, 0.00255782/step, 2.74823 hours remaining, 208.359375 MB of memory in use. ENERGY: 1132000 578.7915 1760.7638 1731.4078 95.9254 -212060.9969 18155.0895 0.0000 0.0000 34520.1601 -155218.8587 299.3767 -189739.0188 -155139.5278 299.7844 -68.3646 -30.8013 562444.1084 -2.6661 -2.6157 LDB: ============= START OF LOAD BALANCING ============== 3155.34 LDB: ============== END OF LOAD BALANCING =============== 3155.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3155.34 LDB: ============= START OF LOAD BALANCING ============== 3155.59 LDB: Largest compute 5842 load 0.020442 is 17.2% of average load 0.118937 LDB: Average compute 0.001349 is 1.1% of average load 0.118937 LDB: TIME 3155.6 LOAD: AVG 0.118937 MAX 0.164975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.07 MB LDB: TIME 3155.6 LOAD: AVG 0.118937 MAX 0.164975 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 3155.6 LOAD: AVG 0.118937 MAX 0.164975 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: ============== END OF LOAD BALANCING =============== 3155.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3155.6 PRESSURE: 1133000 101.322 112.445 63.6348 112.445 22.0087 35.9948 63.6356 35.9961 257.736 GPRESSURE: 1133000 107.461 37.2362 109.199 175.021 74.4249 68.7078 91.2009 65.2656 302.423 PRESSAVG: 1133000 -8.25594 14.4148 49.3971 14.4148 19.1259 -7.58646 49.3972 -7.5864 -4.45387 GPRESSAVG: 1133000 -8.21819 14.6136 49.6158 14.8151 18.9789 -7.88581 50.0122 -7.63343 -4.37893 TIMING: 1133000 CPU: 3153.88, 0.00257527/step Wall: 3153.88, 0.00257527/step, 2.76627 hours remaining, 208.867188 MB of memory in use. ENERGY: 1133000 635.6606 1840.0018 1750.0935 106.9250 -212382.5904 18360.4124 0.0000 0.0000 34635.0475 -155054.4495 300.3731 -189689.4970 -154962.4733 300.1642 127.0223 161.4362 562500.9382 2.1387 2.1273 PRESSURE: 1134000 -66.0974 -126.881 14.7058 -126.882 30.882 1.47362 14.706 1.47353 -179.749 GPRESSURE: 1134000 -99.5581 -101.348 -5.89678 -183.255 114.404 37.5905 61.2055 39.2258 -135.039 PRESSAVG: 1134000 10.3342 21.6145 -1.75969 21.6145 4.77588 0.533727 -1.75965 0.53372 -5.56107 GPRESSAVG: 1134000 10.3517 21.6464 -1.76722 21.1206 4.95929 0.731601 -1.71115 0.661342 -5.75185 TIMING: 1134000 CPU: 3156.44, 0.00255102/step Wall: 3156.44, 0.00255102/step, 2.73951 hours remaining, 208.867188 MB of memory in use. ENERGY: 1134000 608.0454 1774.0286 1737.6621 106.7525 -212647.3650 18339.6037 0.0000 0.0000 34606.4918 -155474.7809 300.1254 -190081.2727 -155376.9482 299.4510 -71.6547 -40.0643 560296.0927 3.1830 3.1864 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: 1135000 -341.804 -33.3166 -44.2517 -33.3167 -7.70915 17.4691 -44.2506 17.4678 -86.2025 GPRESSURE: 1135000 -287.615 -32.5423 -35.7353 61.9273 26.7724 17.0828 -40.7079 107.532 -68.7992 PRESSAVG: 1135000 16.947 -24.5728 -25.2179 -24.5728 -2.83359 8.97427 -25.218 8.97426 -18.0363 GPRESSAVG: 1135000 16.7858 -24.7271 -25.5134 -24.2177 -2.99422 8.61818 -25.413 9.09718 -17.8193 TIMING: 1135000 CPU: 3159.02, 0.00258775/step Wall: 3159.02, 0.00258775/step, 2.77824 hours remaining, 208.992188 MB of memory in use. ENERGY: 1135000 595.0883 1761.5562 1729.8587 88.0562 -211956.6404 17973.0505 0.0000 0.0000 34578.7594 -155230.2710 299.8849 -189809.0304 -155131.8660 299.0899 -145.2384 -109.8806 561335.2061 -1.3076 -1.3426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1135000 PRESSURE: 1136000 155.968 -52.0308 130.548 -52.0318 115.859 89.5506 130.548 89.551 6.36722 GPRESSURE: 1136000 193 -56.9681 92.3339 -14.0768 146.914 40.75 50.3668 105.354 32.3603 PRESSAVG: 1136000 12.7224 30.3204 2.49459 30.3204 12.675 13.2465 2.49459 13.2465 -20.4896 GPRESSAVG: 1136000 12.7607 30.3174 2.68377 29.9071 12.5278 13.4042 2.72196 13.5364 -20.4351 TIMING: 1136000 CPU: 3161.57, 0.00254718/step Wall: 3161.57, 0.00254718/step, 2.73398 hours remaining, 208.992188 MB of memory in use. ENERGY: 1136000 590.8862 1774.1988 1715.9294 109.6810 -212381.2446 18339.8188 0.0000 0.0000 34325.3901 -155525.3402 297.6876 -189850.7303 -155439.7808 299.0599 92.7314 124.0914 560627.3708 1.6359 1.6178 LDB: ============= START OF LOAD BALANCING ============== 3165.59 LDB: ============== END OF LOAD BALANCING =============== 3165.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3165.59 LDB: ============= START OF LOAD BALANCING ============== 3165.85 LDB: Largest compute 5842 load 0.021950 is 18.4% of average load 0.119034 LDB: Average compute 0.001366 is 1.1% of average load 0.119034 LDB: TIME 3165.85 LOAD: AVG 0.119034 MAX 0.158712 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.766 MB LDB: TIME 3165.85 LOAD: AVG 0.119034 MAX 0.158712 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 3165.85 LOAD: AVG 0.119034 MAX 0.158712 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3165.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3165.86 PRESSURE: 1137000 33.58 -25.9316 64.2065 -25.9323 -153.446 27.0907 64.2069 27.0925 10.7372 GPRESSURE: 1137000 46.0795 50.1936 153.159 -203.37 -118.705 -45.1238 63.211 45.9717 66.5741 PRESSAVG: 1137000 -34.0894 -4.77402 7.67149 -4.77404 34.4681 -20.4082 7.67148 -20.4082 -6.91676 GPRESSAVG: 1137000 -33.9149 -4.28306 7.82493 -5.07396 34.3141 -20.5972 7.32158 -20.9557 -6.65086 TIMING: 1137000 CPU: 3164.14, 0.00256827/step Wall: 3164.14, 0.00256827/step, 2.75589 hours remaining, 209.843750 MB of memory in use. ENERGY: 1137000 612.1168 1758.3028 1745.4384 106.1844 -212452.7076 18236.3608 0.0000 0.0000 34535.5681 -155458.7362 299.5104 -189994.3043 -155364.6403 298.8047 -36.3761 -2.0171 561773.3024 -2.1793 -2.0839 PRESSURE: 1138000 313.441 129.578 74.5118 129.578 108.028 149.543 74.5118 149.543 218.14 GPRESSURE: 1138000 303.163 153.76 69.0597 74.2841 175.681 89.5074 88.9553 139.989 260.276 PRESSAVG: 1138000 -27.1128 -9.54841 10.4458 -9.5484 20.7746 24.926 10.4458 24.926 9.25823 GPRESSAVG: 1138000 -27.1101 -9.78703 10.3383 -9.35096 20.7414 24.6393 10.7566 24.9852 9.14914 TIMING: 1138000 CPU: 3166.69, 0.00254664/step Wall: 3166.69, 0.00254664/step, 2.73198 hours remaining, 210.046875 MB of memory in use. ENERGY: 1138000 616.2005 1767.6232 1693.1368 97.8781 -212873.5515 18744.4203 0.0000 0.0000 34589.9169 -155364.3758 299.9817 -189954.2927 -155275.7695 299.5334 213.2032 246.3734 561527.0219 0.9733 0.9268 PRESSURE: 1139000 115.302 34.3192 -54.3613 34.3192 167.64 122.7 -54.3615 122.699 203.566 GPRESSURE: 1139000 137.424 32.3517 -84.3934 38.2595 223.994 190.929 -27.6334 91.4903 226.672 PRESSAVG: 1139000 -9.86393 -14.1988 -32.0081 -14.1988 11.0783 3.43721 -32.008 3.43726 0.934782 GPRESSAVG: 1139000 -10.0386 -14.7256 -32.4356 -13.5791 11.0774 3.50655 -31.9613 3.82569 1.08308 TIMING: 1139000 CPU: 3169.25, 0.00256182/step Wall: 3169.25, 0.00256182/step, 2.74755 hours remaining, 210.046875 MB of memory in use. ENERGY: 1139000 586.8755 1725.5118 1759.5978 115.5844 -212389.7002 18620.7732 0.0000 0.0000 34739.2651 -154842.0924 301.2769 -189581.3576 -154749.2355 299.7438 162.1695 196.0297 562490.8040 0.7164 0.7073 WRITING VELOCITIES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1140000 WRITING COORDINATES TO RESTART FILE AT STEP 1140000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1140000 -107.719 44.3183 110.809 44.3177 155.38 137.946 110.81 137.947 72.6154 GPRESSURE: 1140000 -65.8573 16.7935 40.1472 54.12 175.407 172.429 177.086 57.4803 106.579 PRESSAVG: 1140000 -7.9201 1.11047 3.66779 1.11048 23.7443 21.9846 3.66785 21.9846 -6.15029 GPRESSAVG: 1140000 -8.02853 1.48848 3.77454 0.840591 23.9723 22.1652 3.37685 21.4089 -6.31223 TIMING: 1140000 CPU: 3172.19, 0.00294324/step Wall: 3172.19, 0.00294324/step, 3.15581 hours remaining, 210.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1140000 602.1233 1798.1188 1733.7998 94.1997 -212323.3196 18308.6533 0.0000 0.0000 34789.6394 -154996.7851 301.7138 -189786.4246 -154899.8018 300.7226 40.0921 72.0427 560348.3232 3.2246 3.2105 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1140000 LDB: ============= START OF LOAD BALANCING ============== 3176.22 LDB: ============== END OF LOAD BALANCING =============== 3176.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3176.23 LDB: ============= START OF LOAD BALANCING ============== 3176.48 LDB: Largest compute 5842 load 0.022394 is 18.8% of average load 0.118917 LDB: Average compute 0.001358 is 1.1% of average load 0.118917 LDB: TIME 3176.48 LOAD: AVG 0.118917 MAX 0.157461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.07 MB LDB: TIME 3176.48 LOAD: AVG 0.118917 MAX 0.157461 PROXIES: TOTAL 1086 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.273 MB LDB: TIME 3176.49 LOAD: AVG 0.118917 MAX 0.157461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.273 MB LDB: ============== END OF LOAD BALANCING =============== 3176.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3176.49 PRESSURE: 1141000 31.573 104.849 -12.6268 104.848 -334.857 46.9896 -12.6255 46.9903 -89.6503 GPRESSURE: 1141000 19.7568 175.247 0.0514587 29.1973 -236.055 -4.69829 19.7817 103.073 -80.4486 PRESSAVG: 1141000 -46.1971 1.13479 -16.2347 1.13478 26.7062 32.1047 -16.2347 32.1047 19.5766 GPRESSAVG: 1141000 -45.9489 1.12268 -16.2594 1.31687 26.4377 31.8713 -15.9026 32.687 19.598 TIMING: 1141000 CPU: 3174.77, 0.00257946/step Wall: 3174.77, 0.00257946/step, 2.76503 hours remaining, 209.839844 MB of memory in use. ENERGY: 1141000 588.8584 1809.5366 1743.5328 110.6723 -212416.8549 18197.0181 0.0000 0.0000 34593.9266 -155373.3101 300.0165 -189967.2368 -155273.1590 299.8230 -130.9782 -98.9157 561490.6582 0.0286 0.0289 PRESSURE: 1142000 -128.881 -7.09219 3.57847 -7.09149 163.578 -78.5007 3.57797 -78.5003 21.7946 GPRESSURE: 1142000 -116.128 -0.142477 71.6823 -31.0198 203.346 -149.062 -22.2895 -21.6767 72.6005 PRESSAVG: 1142000 -18.0184 -3.41999 10.922 -3.41997 5.95234 -24.6195 10.922 -24.6195 9.83807 GPRESSAVG: 1142000 -17.8354 -3.44182 11.0876 -3.76378 6.02585 -24.2479 10.8291 -25.2522 9.82713 TIMING: 1142000 CPU: 3177.32, 0.00255079/step Wall: 3177.32, 0.00255079/step, 2.73359 hours remaining, 210.039062 MB of memory in use. ENERGY: 1142000 576.8343 1780.0390 1729.7654 90.3046 -212255.5259 18235.0313 0.0000 0.0000 34349.7111 -155493.8403 297.8985 -189843.5514 -155402.6812 298.9421 18.8304 53.2729 560736.6862 -0.7426 -0.6608 PRESSURE: 1143000 236.049 21.0081 -60.5181 21.0085 -133.465 36.2052 -60.518 36.2049 101.515 GPRESSURE: 1143000 242.41 -37.4804 -100.008 127.325 -18.085 3.69808 -129.299 41.7195 78.1123 PRESSAVG: 1143000 -15.574 24.902 -4.95757 24.902 46.5297 -3.40219 -4.95754 -3.40216 -18.5242 GPRESSAVG: 1143000 -15.6997 24.9004 -4.80041 24.7948 46.2968 -3.74272 -5.06737 -2.7375 -18.2202 TIMING: 1143000 CPU: 3179.87, 0.00255419/step Wall: 3179.87, 0.00255419/step, 2.73653 hours remaining, 210.039062 MB of memory in use. ENERGY: 1143000 602.1429 1842.9624 1745.9907 94.8765 -212563.8275 18299.2465 0.0000 0.0000 34615.6601 -155362.9483 300.2050 -189978.6085 -155270.9639 299.3345 68.0329 100.8123 559542.3916 4.1439 4.1256 PRESSURE: 1144000 -4.45781 70.8699 73.5666 70.8707 -67.0734 142.579 73.5666 142.578 -325.549 GPRESSURE: 1144000 -9.43864 -20.8203 103.879 66.3614 -63.5518 81.1085 52.6844 221.511 -209.391 PRESSAVG: 1144000 -1.35777 -13.2659 20.6519 -13.2659 21.3808 -6.62807 20.6519 -6.6281 -17.0762 GPRESSAVG: 1144000 -1.15269 -13.5572 20.6734 -12.9244 21.2747 -6.57463 20.4119 -6.53678 -17.115 TIMING: 1144000 CPU: 3182.43, 0.00255613/step Wall: 3182.43, 0.00255613/step, 2.7379 hours remaining, 210.039062 MB of memory in use. ENERGY: 1144000 584.2577 1799.4782 1710.8408 104.8455 -211845.5294 17880.2909 0.0000 0.0000 34515.5185 -155250.2978 299.3365 -189765.8163 -155151.3538 299.7904 -132.3601 -94.1272 561861.9050 0.9823 1.0023 LDB: ============= START OF LOAD BALANCING ============== 3186.46 LDB: ============== END OF LOAD BALANCING =============== 3186.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3186.46 LDB: ============= START OF LOAD BALANCING ============== 3186.72 LDB: Largest compute 5842 load 0.022682 is 19.1% of average load 0.118956 LDB: Average compute 0.001354 is 1.1% of average load 0.118956 LDB: TIME 3186.72 LOAD: AVG 0.118956 MAX 0.158926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.938 MB LDB: TIME 3186.72 LOAD: AVG 0.118956 MAX 0.158926 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 3186.72 LOAD: AVG 0.118956 MAX 0.158926 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: ============== END OF LOAD BALANCING =============== 3186.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3186.73 PRESSURE: 1145000 14.5402 -51.321 -29.9868 -51.3198 65.4284 84.4454 -29.9869 84.4449 -318.646 GPRESSURE: 1145000 79.8176 -4.78639 -89.6327 -66.4703 93.1389 83.6711 6.13272 92.9642 -303.142 PRESSAVG: 1145000 14.122 -13.9799 18.8711 -13.9799 13.2713 21.6031 18.8711 21.6032 -11.3919 GPRESSAVG: 1145000 14.0191 -13.8411 18.127 -14.0132 13.3872 21.6283 19.2177 21.2471 -11.3621 TIMING: 1145000 CPU: 3185, 0.00257364/step Wall: 3185, 0.00257364/step, 2.75593 hours remaining, 208.925781 MB of memory in use. ENERGY: 1145000 626.7184 1828.4294 1723.9095 120.0922 -211903.8333 18052.8696 0.0000 0.0000 34527.0314 -155024.7828 299.4363 -189551.8142 -154925.0666 300.3570 -79.5592 -43.3952 561457.4398 5.3338 5.3481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1145000 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: 1146000 -72.4663 88.5057 -110.254 88.5062 78.3715 69.2617 -110.254 69.2614 203.248 GPRESSURE: 1146000 -10.3425 77.6789 -124.442 42.7483 117.864 -4.71385 -86.8056 67.3419 199.878 PRESSAVG: 1146000 9.72286 25.6989 -0.755154 25.6988 -5.3114 -2.07569 -0.755211 -2.07568 10.448 GPRESSAVG: 1146000 9.72972 25.929 -1.08095 25.7382 -5.25341 -2.01575 -0.917438 -1.58008 10.4777 TIMING: 1146000 CPU: 3187.63, 0.00262426/step Wall: 3187.63, 0.00262426/step, 2.80941 hours remaining, 208.925781 MB of memory in use. ENERGY: 1146000 569.5355 1781.8513 1716.5293 101.3973 -212384.3029 18324.4529 0.0000 0.0000 34685.4179 -155205.1188 300.8099 -189890.5367 -155099.4401 299.8594 69.7179 102.4663 562089.4758 4.9531 4.9847 PRESSURE: 1147000 310.322 118.705 1.95571 118.705 248.671 -18.1853 1.95576 -18.1882 201.343 GPRESSURE: 1147000 354.471 165.345 -34.0069 74.2681 251.794 31.0338 61.4513 -50.1696 241.651 PRESSAVG: 1147000 12.2846 -24.4545 7.77289 -24.4545 -3.50455 6.41331 7.77291 6.41333 0.0577111 GPRESSAVG: 1147000 12.3439 -24.3006 7.96986 -24.863 -3.29805 7.04981 7.44871 6.19769 -0.0754439 TIMING: 1147000 CPU: 3190.19, 0.00256182/step Wall: 3190.19, 0.00256182/step, 2.74186 hours remaining, 208.925781 MB of memory in use. ENERGY: 1147000 574.0885 1801.3807 1768.9047 114.9196 -212311.3562 18483.1072 0.0000 0.0000 34403.1463 -155165.8092 298.3619 -189568.9554 -155070.0659 299.3466 253.4454 282.6386 561732.8370 2.9459 2.9901 PRESSURE: 1148000 -341.415 110.435 -208.9 110.435 77.5109 64.8983 -208.899 64.8981 -116.17 GPRESSURE: 1148000 -281.856 23.4192 -237.237 230.574 103.313 43.7012 -180.074 87.1964 -106.283 PRESSAVG: 1148000 -14.5368 -1.06975 -24.6818 -1.06974 -14.6529 1.51526 -24.6818 1.51523 7.43242 GPRESSAVG: 1148000 -14.3447 -1.17051 -24.1266 -1.0215 -15.1922 1.18797 -24.5657 1.91143 7.77283 TIMING: 1148000 CPU: 3192.75, 0.00255732/step Wall: 3192.75, 0.00255732/step, 2.73633 hours remaining, 208.925781 MB of memory in use. ENERGY: 1148000 578.0855 1743.9081 1718.7779 121.2178 -211760.8706 18035.8859 0.0000 0.0000 34483.4230 -155079.5723 299.0581 -189562.9953 -154987.8132 300.0351 -126.6916 -94.9419 563336.8416 -7.2524 -7.2547 LDB: ============= START OF LOAD BALANCING ============== 3196.77 LDB: ============== END OF LOAD BALANCING =============== 3196.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3196.78 LDB: ============= START OF LOAD BALANCING ============== 3197.03 LDB: Largest compute 5842 load 0.020631 is 17.3% of average load 0.118970 LDB: Average compute 0.001359 is 1.1% of average load 0.118970 LDB: TIME 3197.04 LOAD: AVG 0.11897 MAX 0.1611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.727 MB LDB: TIME 3197.04 LOAD: AVG 0.11897 MAX 0.1611 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: TIME 3197.04 LOAD: AVG 0.11897 MAX 0.1611 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3197.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3197.04 PRESSURE: 1149000 -68.7625 0.291568 -119.512 0.291459 -72.3928 122.151 -119.511 122.152 -73.9278 GPRESSURE: 1149000 -42.6369 -55.3458 -88.871 27.7291 8.29429 145.127 -123.908 149.916 -84.6353 PRESSAVG: 1149000 -0.767028 4.12585 -40.5014 4.12586 -14.2805 8.66906 -40.5014 8.66916 6.06512 GPRESSAVG: 1149000 -0.819514 4.39275 -40.9657 3.95541 -13.9611 8.62937 -40.2056 8.49495 5.96374 TIMING: 1149000 CPU: 3195.32, 0.00257266/step Wall: 3195.32, 0.00257266/step, 2.75203 hours remaining, 209.390625 MB of memory in use. ENERGY: 1149000 653.1138 1837.4489 1691.8042 100.9499 -212015.3448 18229.8549 0.0000 0.0000 34532.5569 -154969.6162 299.4842 -189502.1730 -154879.6669 299.9120 -71.6944 -39.6593 562300.6335 -2.9941 -2.9390 PRESSURE: 1150000 -55.2291 -25.2388 66.6683 -25.239 -2.50385 72.3478 66.668 72.3497 -136.767 GPRESSURE: 1150000 2.97836 115.68 46.2074 -139.601 33.335 87.8621 109.488 43.1345 -139.083 PRESSAVG: 1150000 -7.83819 -12.0453 -19.4245 -12.0452 33.9886 4.62742 -19.4245 4.62744 -14.9769 GPRESSAVG: 1150000 -7.89364 -12.1753 -19.4111 -12.1476 34.0736 4.76857 -19.5795 4.46055 -14.9019 TIMING: 1150000 CPU: 3197.89, 0.00256618/step Wall: 3197.89, 0.00256618/step, 2.74439 hours remaining, 209.390625 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: 1150000 602.1748 1757.3237 1730.0418 110.8486 -212125.7671 18176.5402 0.0000 0.0000 34407.4116 -155341.4265 298.3989 -189748.8381 -155247.2318 299.3816 -64.8333 -34.2566 562441.4074 3.7245 3.7594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1150000 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: 1151000 227.789 -114.635 214.715 -114.636 213.885 69.2037 214.714 69.2031 270.814 GPRESSURE: 1151000 263.606 -67.2889 189.268 -167.578 248.424 74.6717 264.644 140.24 297.428 PRESSAVG: 1151000 0.228827 -12.404 2.48593 -12.404 -3.73907 33.6888 2.48589 33.6888 4.66018 GPRESSAVG: 1151000 0.247683 -12.5124 2.5568 -12.382 -3.68674 33.5506 2.51879 33.1361 4.76967 TIMING: 1151000 CPU: 3200.48, 0.00259303/step Wall: 3200.48, 0.00259303/step, 2.77238 hours remaining, 209.515625 MB of memory in use. ENERGY: 1151000 631.0189 1765.4868 1734.3543 96.7024 -212781.5785 18644.9484 0.0000 0.0000 34450.3455 -155458.7222 298.7713 -189909.0677 -155365.4996 299.3378 237.4961 269.8190 559362.1246 0.3833 0.4435 PRESSURE: 1152000 -16.6628 9.43289 8.9009 9.43346 487.157 78.911 8.90141 78.9106 49.5203 GPRESSURE: 1152000 63.7039 30.5349 13.5407 55.0719 462.796 20.357 1.03202 101.749 84.5207 PRESSAVG: 1152000 -4.79254 0.474505 17.4927 0.474519 1.06572 15.9141 17.4927 15.914 -10.8845 GPRESSAVG: 1152000 -4.39416 0.586581 17.2653 0.945272 0.763767 15.7063 17.51 17.0822 -11.1342 TIMING: 1152000 CPU: 3203.04, 0.00256195/step Wall: 3203.04, 0.00256195/step, 2.73844 hours remaining, 209.515625 MB of memory in use. ENERGY: 1152000 597.3583 1807.0440 1719.8009 87.9148 -212713.5869 18487.5657 0.0000 0.0000 34516.0784 -155497.8249 299.3413 -190013.9033 -155399.8219 299.1215 173.3383 203.6737 562136.1047 -4.8704 -4.9215 LDB: ============= START OF LOAD BALANCING ============== 3207.07 LDB: ============== END OF LOAD BALANCING =============== 3207.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3207.07 LDB: ============= START OF LOAD BALANCING ============== 3207.33 LDB: Largest compute 5842 load 0.022192 is 18.7% of average load 0.118984 LDB: Average compute 0.001354 is 1.1% of average load 0.118984 LDB: TIME 3207.33 LOAD: AVG 0.118984 MAX 0.161525 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.477 MB LDB: TIME 3207.33 LOAD: AVG 0.118984 MAX 0.161525 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.496 MB LDB: TIME 3207.33 LOAD: AVG 0.118984 MAX 0.161525 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3207.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3207.34 PRESSURE: 1153000 -109.586 38.4974 1.12956 38.4982 -114.253 -26.8723 1.1301 -26.8729 -222.988 GPRESSURE: 1153000 -106.254 42.056 86.2611 22.6145 -45.8982 -61.302 -30.9011 15.4985 -192.529 PRESSAVG: 1153000 -23.2195 -45.9221 -10.9082 -45.9221 25.4519 4.96093 -10.9082 4.96093 -0.0440953 GPRESSAVG: 1153000 -23.4791 -46.0217 -10.9678 -45.829 25.5691 5.01227 -11.002 4.97453 -0.0816697 TIMING: 1153000 CPU: 3205.62, 0.00257868/step Wall: 3205.62, 0.00257868/step, 2.75561 hours remaining, 209.757812 MB of memory in use. ENERGY: 1153000 595.2312 1763.0686 1744.5945 102.6778 -212470.6494 18258.6461 0.0000 0.0000 34477.4563 -155528.9748 299.0064 -190006.4312 -155431.8494 299.3101 -148.9424 -114.8939 562396.0569 0.7294 0.6694 PRESSURE: 1154000 -169.947 -123.115 -116.716 -123.114 -110.533 -30.6465 -116.715 -30.6447 134.859 GPRESSURE: 1154000 -141.038 -96.0897 -99.6097 -117.071 -69.8099 -22.4619 -116.814 13.6071 172.908 PRESSAVG: 1154000 -16.7586 11.6569 21.6002 11.6569 -1.2403 2.60378 21.6002 2.6038 41.4261 GPRESSAVG: 1154000 -16.7273 11.3387 22.2572 11.4359 -1.31804 2.95126 21.1259 2.03062 41.2911 TIMING: 1154000 CPU: 3208.18, 0.0025614/step Wall: 3208.18, 0.0025614/step, 2.73643 hours remaining, 209.765625 MB of memory in use. ENERGY: 1154000 619.3570 1808.3517 1713.1152 100.1611 -212060.7684 18244.5356 0.0000 0.0000 34270.0117 -155305.2361 297.2073 -189575.2478 -155207.5338 298.8661 -48.5404 -12.6466 561224.4940 7.8091 7.7486 PRESSURE: 1155000 157.349 39.5838 4.40104 39.5845 233.325 45.206 4.40128 45.2062 77.0149 GPRESSURE: 1155000 193.145 -31.6641 -72.8443 170.022 291.296 48.8744 67.5942 -28.0332 88.7888 PRESSAVG: 1155000 -21.7894 -0.0634567 -31.9136 -0.0634488 12.183 -33.1112 -31.9136 -33.1112 8.63993 GPRESSAVG: 1155000 -21.9147 0.230521 -32.0137 -0.416901 12.2393 -33.6575 -31.755 -33.1142 8.86186 TIMING: 1155000 CPU: 3210.75, 0.00256464/step Wall: 3210.75, 0.00256464/step, 2.73918 hours remaining, 209.765625 MB of memory in use. ENERGY: 1155000 607.2198 1836.3774 1716.5079 105.4120 -212440.8213 18417.0742 0.0000 0.0000 34504.8883 -155253.3416 299.2443 -189758.2300 -155153.6538 299.4511 155.8962 191.0766 559645.6883 -0.3221 -0.2712 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1155000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1155000 WRITING COORDINATES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1156000 -21.9513 -72.8861 2.74131 -72.8864 -172.775 -2.28165 2.7411 -2.28143 120.769 GPRESSURE: 1156000 21.6997 -21.044 -31.8661 -82.0777 -66.9572 40.1083 55.7798 -7.22971 80.5117 PRESSAVG: 1156000 5.93502 -15.5102 32.8165 -15.5101 2.57349 -8.36485 32.8165 -8.36486 -12.494 GPRESSAVG: 1156000 5.65142 -15.5908 32.5609 -15.5371 2.94054 -7.85441 33.0714 -8.15436 -12.5498 TIMING: 1156000 CPU: 3213.33, 0.00257899/step Wall: 3213.33, 0.00257899/step, 2.75378 hours remaining, 209.765625 MB of memory in use. ENERGY: 1156000 607.1316 1767.8744 1719.2657 115.3056 -212119.6405 18093.4990 0.0000 0.0000 34487.5427 -155329.0216 299.0939 -189816.5643 -155222.8959 299.9240 -24.6525 11.7514 561454.5768 -1.3285 -1.3193 LDB: ============= START OF LOAD BALANCING ============== 3217.35 LDB: ============== END OF LOAD BALANCING =============== 3217.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3217.35 LDB: ============= START OF LOAD BALANCING ============== 3217.61 LDB: Largest compute 5842 load 0.023751 is 20.0% of average load 0.118920 LDB: Average compute 0.001360 is 1.1% of average load 0.118920 LDB: TIME 3217.61 LOAD: AVG 0.11892 MAX 0.163869 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.156 MB LDB: TIME 3217.61 LOAD: AVG 0.11892 MAX 0.163869 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: TIME 3217.61 LOAD: AVG 0.11892 MAX 0.163869 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.156 MB LDB: ============== END OF LOAD BALANCING =============== 3217.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3217.62 PRESSURE: 1157000 -46.9415 -136.036 -74.9239 -136.034 -152.623 59.8439 -74.924 59.843 -2.73993 GPRESSURE: 1157000 -3.28975 -150.704 -158.207 -106.428 -141.298 93.4105 -36.6318 79.064 45.0247 PRESSAVG: 1157000 -9.96171 -3.69729 -10.221 -3.69729 6.17933 2.36506 -10.221 2.36513 5.53681 GPRESSAVG: 1157000 -9.84393 -3.56064 -10.1034 -3.94972 5.84308 2.62153 -10.2733 2.37095 5.58109 TIMING: 1157000 CPU: 3215.91, 0.00257969/step Wall: 3215.91, 0.00257969/step, 2.75382 hours remaining, 207.644531 MB of memory in use. ENERGY: 1157000 601.3048 1743.0864 1745.0244 103.8922 -212161.6085 18071.8673 0.0000 0.0000 34811.4610 -155084.9725 301.9030 -189896.4335 -154995.8256 299.5500 -67.4348 -33.1878 562944.4655 0.5848 0.5267 PRESSURE: 1158000 92.29 33.3356 159.244 33.3364 114.231 120.773 159.244 120.774 -76.5444 GPRESSURE: 1158000 115.344 52.3443 147.597 -5.40814 134.535 72.9141 206.536 69.8611 -17.4057 PRESSAVG: 1158000 -43.2841 0.926211 -4.29393 0.926196 -12.3144 28.7822 -4.29393 28.7822 61.4432 GPRESSAVG: 1158000 -43.354 0.927496 -4.3445 1.0132 -12.3612 28.9722 -4.14856 28.6461 61.5517 TIMING: 1158000 CPU: 3218.46, 0.00255962/step Wall: 3218.46, 0.00255962/step, 2.73168 hours remaining, 207.644531 MB of memory in use. ENERGY: 1158000 618.0842 1734.1168 1730.9203 96.2334 -212753.6742 18327.4604 0.0000 0.0000 34638.5588 -155608.3001 300.4035 -190246.8590 -155509.1894 299.2913 43.3255 77.4910 559011.7251 1.9482 1.9455 PRESSURE: 1159000 -252.789 151.575 -53.5451 151.575 90.5794 -35.1164 -53.5441 -35.116 -112.119 GPRESSURE: 1159000 -181.568 128.001 106.962 68.9488 73.7597 -18.9226 -150.528 -37.8797 -71.3735 PRESSAVG: 1159000 -31.8728 19.9728 -2.80721 19.9729 5.66403 26.2286 -2.80723 26.2285 44.4366 GPRESSAVG: 1159000 -31.8843 19.9282 -3.03134 19.7488 5.81216 25.6749 -2.93422 26.2751 44.339 TIMING: 1159000 CPU: 3221.02, 0.00255347/step Wall: 3221.02, 0.00255347/step, 2.72442 hours remaining, 207.644531 MB of memory in use. ENERGY: 1159000 604.1834 1764.9803 1730.1964 108.7805 -212542.5078 18169.6669 0.0000 0.0000 34728.2981 -155436.4022 301.1818 -190164.7003 -155349.6502 299.4249 -91.4431 -59.7273 561842.9268 6.0759 6.0890 PRESSURE: 1160000 222.777 -153.175 -56.6628 -153.174 -99.3838 -56.2899 -56.661 -56.2902 32.8609 GPRESSURE: 1160000 223.532 -178.494 -8.00915 -108.632 -53.8486 -7.28655 -85.8376 -90.5775 95.3805 PRESSAVG: 1160000 0.81058 1.73049 10.2029 1.73051 2.40946 -5.12197 10.2029 -5.12193 -5.97856 GPRESSAVG: 1160000 0.640342 1.86027 10.3679 2.31458 2.52525 -4.6864 10.4464 -4.61513 -6.09464 TIMING: 1160000 CPU: 3223.59, 0.00256788/step Wall: 3223.59, 0.00256788/step, 2.73907 hours remaining, 207.644531 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: 1160000 602.3919 1783.2581 1739.9326 95.0772 -212199.6662 18274.3187 0.0000 0.0000 34450.9636 -155253.7241 298.7766 -189704.6877 -155163.0307 298.9533 52.0848 88.3547 562015.0133 -0.9195 -0.9764 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 ============== 3227.85 LDB: ============== END OF LOAD BALANCING =============== 3227.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3227.85 LDB: ============= START OF LOAD BALANCING ============== 3228.11 LDB: Largest compute 5842 load 0.023787 is 20.0% of average load 0.118916 LDB: Average compute 0.001360 is 1.1% of average load 0.118916 LDB: TIME 3228.11 LOAD: AVG 0.118916 MAX 0.1618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.438 MB LDB: TIME 3228.11 LOAD: AVG 0.118916 MAX 0.1618 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: TIME 3228.11 LOAD: AVG 0.118916 MAX 0.1618 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: ============== END OF LOAD BALANCING =============== 3228.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3228.12 PRESSURE: 1161000 42.4213 116.22 -121.536 116.22 71.1341 -56.469 -121.536 -56.4692 -186.199 GPRESSURE: 1161000 58.7411 57.4474 -101.107 75.1742 94.8945 -90.0951 -81.5159 -52.4809 -129.078 PRESSAVG: 1161000 15.6105 9.13534 -16.1908 9.13534 -13.4696 -9.99574 -16.1908 -9.99571 0.178282 GPRESSAVG: 1161000 15.7945 9.36656 -15.9531 8.66627 -13.3927 -10.2343 -15.9306 -10.0603 0.031635 TIMING: 1161000 CPU: 3226.41, 0.00282174/step Wall: 3226.41, 0.00282174/step, 3.00907 hours remaining, 209.187500 MB of memory in use. ENERGY: 1161000 569.3742 1778.6270 1753.9431 92.6051 -211609.1564 17927.5848 0.0000 0.0000 34593.1374 -154893.8846 300.0096 -189487.0220 -154794.1881 300.2207 -24.2144 8.1859 562300.4933 0.7731 0.8112 PRESSURE: 1162000 107.17 84.919 -41.2973 84.9187 -88.1006 126.942 -41.2971 126.943 68.0386 GPRESSURE: 1162000 178.83 140.592 -6.51946 39.6162 -53.8539 151.576 -65.5185 258.146 59.4681 PRESSAVG: 1162000 -6.47443 2.41494 -20.4063 2.41493 -5.78951 47.5521 -20.4063 47.5522 9.4751 GPRESSAVG: 1162000 -6.58752 1.88301 -20.4023 2.67231 -5.77267 47.7258 -20.4678 47.4296 9.53155 TIMING: 1162000 CPU: 3228.98, 0.00256848/step Wall: 3228.98, 0.00256848/step, 2.73828 hours remaining, 209.187500 MB of memory in use. ENERGY: 1162000 624.2731 1774.1634 1751.1508 107.4045 -212423.6514 18420.7737 0.0000 0.0000 34301.3661 -155444.5198 297.4792 -189745.8859 -155349.5150 299.8866 29.0361 61.4814 561214.7289 -0.9296 -0.9429 PRESSURE: 1163000 198.276 -15.8268 84.1019 -15.8255 119.382 -28.5467 84.1006 -28.5465 264.418 GPRESSURE: 1163000 257.446 -14.2612 57.6044 -30.3228 131.745 -17.343 134.122 -50.2082 294.169 PRESSAVG: 1163000 37.8089 10.6011 2.54751 10.6011 -2.28601 38.5452 2.54749 38.5453 -18.9535 GPRESSAVG: 1163000 37.4448 11.0189 2.20053 10.2494 -2.38302 38.546 2.66097 38.3793 -18.545 TIMING: 1163000 CPU: 3231.55, 0.00257003/step Wall: 3231.55, 0.00257003/step, 2.73923 hours remaining, 209.187500 MB of memory in use. ENERGY: 1163000 599.9289 1758.4083 1738.6566 106.4691 -212713.6708 18546.9180 0.0000 0.0000 34634.5913 -155328.6986 300.3691 -189963.2898 -155234.4854 299.6704 194.0254 227.7866 561606.3425 5.5231 5.5056 PRESSURE: 1164000 41.0966 -17.4449 -39.4879 -17.4443 -95.8875 14.8654 -39.4883 14.8652 -108.879 GPRESSURE: 1164000 88.8399 -81.996 -91.8259 -61.7611 -101.001 74.1413 24.9036 11.4048 -49.972 PRESSAVG: 1164000 0.588039 3.94853 9.37144 3.9485 25.7853 -15.8477 9.37144 -15.8477 -6.00753 GPRESSAVG: 1164000 0.83716 3.83086 9.34718 4.08145 26.0391 -15.8828 8.97733 -15.9092 -6.44484 TIMING: 1164000 CPU: 3234.12, 0.00256904/step Wall: 3234.12, 0.00256904/step, 2.73746 hours remaining, 209.187500 MB of memory in use. ENERGY: 1164000 592.8883 1774.1099 1741.6425 96.4736 -211838.4441 18138.2163 0.0000 0.0000 34345.5623 -155149.5512 297.8625 -189495.1135 -155054.9222 299.5798 -54.5567 -20.7111 562373.0507 6.7886 6.8105 LDB: ============= START OF LOAD BALANCING ============== 3238.14 LDB: ============== END OF LOAD BALANCING =============== 3238.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3238.15 LDB: ============= START OF LOAD BALANCING ============== 3238.4 LDB: Largest compute 5842 load 0.023760 is 20.0% of average load 0.118983 LDB: Average compute 0.001359 is 1.1% of average load 0.118983 LDB: TIME 3238.41 LOAD: AVG 0.118983 MAX 0.16205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.098 MB LDB: TIME 3238.41 LOAD: AVG 0.118983 MAX 0.16205 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 3238.41 LOAD: AVG 0.118983 MAX 0.16205 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3238.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3238.41 PRESSURE: 1165000 -140.595 57.7812 -175.923 57.782 -208.088 -31.4212 -175.924 -31.4205 -183.249 GPRESSURE: 1165000 -98.5469 88.2831 -194.839 32.351 -204.657 -13.985 -166.033 1.70534 -139.942 PRESSAVG: 1165000 -8.18229 15.0891 -14.9412 15.0891 -15.389 21.3412 -14.9411 21.3412 12.4418 GPRESSAVG: 1165000 -8.31571 15.3823 -15.0699 15.0377 -15.2335 21.2175 -14.3888 21.2223 12.4317 TIMING: 1165000 CPU: 3236.7, 0.00258578/step Wall: 3236.7, 0.00258578/step, 2.75458 hours remaining, 210.453125 MB of memory in use. ENERGY: 1165000 586.2479 1757.7685 1724.2958 108.9543 -211937.1514 18027.7086 0.0000 0.0000 34526.8113 -155205.3650 299.4344 -189732.1763 -155113.1985 300.1058 -177.3106 -147.7151 563529.7324 -3.7098 -3.7058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1165000 WRITING VELOCITIES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1165000 WRITING COORDINATES TO RESTART FILE AT STEP 1165000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1166000 -263.505 147.334 -45.1793 147.334 142.866 -12.8568 -45.1793 -12.8574 119.793 GPRESSURE: 1166000 -222.205 135.479 79.6762 157.6 97.4604 30.2748 -130.593 -29.4431 225.416 PRESSAVG: 1166000 -2.90023 20.8672 23.9249 20.8672 4.59902 -9.09234 23.9249 -9.09234 4.98313 GPRESSAVG: 1166000 -2.80879 20.3566 24.1825 20.8078 4.67183 -8.96418 23.7239 -8.81704 5.11192 TIMING: 1166000 CPU: 3239.3, 0.00260211/step Wall: 3239.3, 0.00260211/step, 2.77125 hours remaining, 210.453125 MB of memory in use. ENERGY: 1166000 581.1102 1786.5162 1730.6403 107.4640 -212327.8683 18349.4700 0.0000 0.0000 34463.9699 -155308.6978 298.8894 -189772.6677 -155221.6606 298.8995 -0.2820 33.5570 563191.3311 2.2273 2.3250 PRESSURE: 1167000 -105.283 23.2006 -172.631 23.2006 102.095 -15.4645 -172.631 -15.4629 -28.4262 GPRESSURE: 1167000 -28.742 61.4013 -197.43 -46.3252 94.4532 -62.528 -161.529 -93.3712 0.416515 PRESSAVG: 1167000 24.8671 22.9117 -3.7212 22.9116 -7.67171 -10.2475 -3.72124 -10.2476 -12.0867 GPRESSAVG: 1167000 24.8847 23.1441 -4.3568 23.0804 -7.64961 -10.0566 -3.31173 -10.3432 -12.0793 TIMING: 1167000 CPU: 3241.87, 0.0025647/step Wall: 3241.87, 0.0025647/step, 2.73069 hours remaining, 210.453125 MB of memory in use. ENERGY: 1167000 646.3111 1743.2940 1710.5926 100.8582 -212578.2750 18364.5084 0.0000 0.0000 34345.5296 -155667.1812 297.8622 -190012.7107 -155566.9761 298.1970 -10.5381 22.0426 561612.0056 1.7029 1.7186 PRESSURE: 1168000 74.8091 -14.1246 72.147 -14.125 -41.4948 21.091 72.1468 21.0921 237.294 GPRESSURE: 1168000 182.166 -122.397 13.1661 34.5812 -36.4785 8.98118 102.086 131.388 214.023 PRESSAVG: 1168000 24.4256 9.33576 6.27753 9.3358 -4.83289 1.23777 6.2775 1.23774 -8.36138 GPRESSAVG: 1168000 24.37 9.28161 6.41698 9.42267 -4.90219 1.14794 6.18478 1.50723 -8.29617 TIMING: 1168000 CPU: 3244.42, 0.00255491/step Wall: 3244.42, 0.00255491/step, 2.71956 hours remaining, 210.453125 MB of memory in use. ENERGY: 1168000 628.8241 1809.1911 1722.0707 98.5560 -212576.5686 18411.6282 0.0000 0.0000 34320.0230 -155586.2756 297.6410 -189906.2986 -155491.0615 298.1510 90.2028 119.9033 560561.6851 3.7438 3.7239 LDB: ============= START OF LOAD BALANCING ============== 3248.45 LDB: ============== END OF LOAD BALANCING =============== 3248.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3248.45 LDB: ============= START OF LOAD BALANCING ============== 3248.7 LDB: Largest compute 5842 load 0.021632 is 18.2% of average load 0.118997 LDB: Average compute 0.001356 is 1.1% of average load 0.118997 LDB: TIME 3248.71 LOAD: AVG 0.118997 MAX 0.159958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.914 MB LDB: TIME 3248.71 LOAD: AVG 0.118997 MAX 0.159958 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: TIME 3248.71 LOAD: AVG 0.118997 MAX 0.159958 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3248.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3248.71 PRESSURE: 1169000 -31.3475 -193.534 -181.006 -193.535 87.6357 106.549 -181.006 106.549 -140.608 GPRESSURE: 1169000 -6.50539 -185.456 -220.379 -265.991 108.592 25.066 -204.263 220.438 -65.2961 PRESSAVG: 1169000 -8.23624 5.7658 -17.2034 5.76577 22.2938 -0.978324 -17.2034 -0.978353 4.71297 GPRESSAVG: 1169000 -8.51708 5.2111 -16.9689 5.91018 22.3331 -0.928501 -17.0831 -0.667671 4.84745 TIMING: 1169000 CPU: 3247, 0.00257364/step Wall: 3247, 0.00257364/step, 2.73879 hours remaining, 209.492188 MB of memory in use. ENERGY: 1169000 588.4845 1837.7312 1740.5691 110.0317 -212458.9587 18305.8857 0.0000 0.0000 34336.2792 -155539.9774 297.7820 -189876.2566 -155447.3652 298.7296 -28.1066 12.2635 563396.8856 6.2568 6.2212 PRESSURE: 1170000 -167.638 -9.24358 64.0512 -9.24346 -228.721 -3.09098 64.0518 -3.0908 20.852 GPRESSURE: 1170000 -157.341 69.0409 85.4484 -53.8108 -181.435 -31.8866 32.5898 13.541 50.9909 PRESSAVG: 1170000 36.3804 15.0016 -11.181 15.0016 1.8039 -3.83823 -11.181 -3.83822 -31.2051 GPRESSAVG: 1170000 36.5648 15.726 -11.0578 14.8426 1.58643 -3.9928 -11.5353 -3.86198 -31.2541 TIMING: 1170000 CPU: 3249.55, 0.00255733/step Wall: 3249.55, 0.00255733/step, 2.72071 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: 1170000 618.2559 1858.4228 1721.0849 97.3717 -212449.2885 18172.1436 0.0000 0.0000 34604.8404 -155377.1692 300.1111 -189982.0097 -155281.9937 299.3392 -125.1690 -95.9287 560434.8011 2.3264 2.2990 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1170000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1170000 WRITING COORDINATES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1171000 -372.084 -186.035 63.5045 -186.035 98.955 -160.357 63.504 -160.356 -138.027 GPRESSURE: 1171000 -321.497 -220.722 105.527 -128.759 99.7048 -139.041 35.0197 -147.589 -86.9373 PRESSAVG: 1171000 -32.2225 29.3436 12.5657 29.3436 7.21182 -58.4686 12.5657 -58.4686 31.9798 GPRESSAVG: 1171000 -32.3764 29.2177 12.9162 29.1755 7.12256 -58.2954 12.6216 -58.7427 32.074 TIMING: 1171000 CPU: 3252.13, 0.00257949/step Wall: 3252.13, 0.00257949/step, 2.74357 hours remaining, 209.691406 MB of memory in use. ENERGY: 1171000 603.7954 1855.5481 1740.4708 93.0268 -212111.1902 18099.0706 0.0000 0.0000 34321.4180 -155397.8605 297.6531 -189719.2785 -155301.5425 299.3579 -137.0519 -102.9099 562386.0294 2.3231 2.2734 PRESSURE: 1172000 70.4653 -52.6411 -116.04 -52.6407 118.927 50.7507 -116.039 50.7515 -71.2565 GPRESSURE: 1172000 135.417 -66.817 -123.357 11.8415 155.902 13.1817 -77.0439 79.9557 -68.0665 PRESSAVG: 1172000 4.45116 -13.2619 -23.9442 -13.2619 6.01811 7.16007 -23.9443 7.16008 -3.96037 GPRESSAVG: 1172000 4.52021 -13.1265 -23.8741 -13.2608 5.87002 7.31299 -23.8104 7.29004 -3.95317 TIMING: 1172000 CPU: 3254.7, 0.00256187/step Wall: 3254.7, 0.00256187/step, 2.72413 hours remaining, 209.691406 MB of memory in use. ENERGY: 1172000 623.4267 1806.1928 1720.6677 95.5333 -212459.0356 18259.7976 0.0000 0.0000 34596.4715 -155356.9461 300.0385 -189953.4175 -155273.2092 299.4404 39.3785 74.4173 559046.0604 2.1696 2.1457 LDB: ============= START OF LOAD BALANCING ============== 3258.72 LDB: ============== END OF LOAD BALANCING =============== 3258.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3258.72 LDB: ============= START OF LOAD BALANCING ============== 3258.98 LDB: Largest compute 5842 load 0.020935 is 17.6% of average load 0.119039 LDB: Average compute 0.001357 is 1.1% of average load 0.119039 LDB: TIME 3258.98 LOAD: AVG 0.119039 MAX 0.16073 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.391 MB LDB: TIME 3258.98 LOAD: AVG 0.119039 MAX 0.16073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: TIME 3258.98 LOAD: AVG 0.119039 MAX 0.16073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: ============== END OF LOAD BALANCING =============== 3258.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3258.99 PRESSURE: 1173000 9.47152 2.59885 -6.86991 2.59845 224.913 51.5751 -6.87035 51.5763 -96.9045 GPRESSURE: 1173000 47.1535 -47.3533 17.3026 -39.8642 222.441 -40.4326 -61.6774 25.1677 -30.6919 PRESSAVG: 1173000 -11.334 -28.8086 -0.521434 -28.8086 40.5217 -56.0748 -0.521442 -56.0748 -31.3273 GPRESSAVG: 1173000 -11.1676 -29.0053 -0.877115 -28.8963 40.451 -56.5991 -0.305528 -56.1593 -31.2272 TIMING: 1173000 CPU: 3257.27, 0.0025797/step Wall: 3257.27, 0.0025797/step, 2.74237 hours remaining, 209.109375 MB of memory in use. ENERGY: 1173000 624.2433 1798.4383 1762.1861 102.4856 -212483.5386 18418.1267 0.0000 0.0000 34350.0071 -155428.0515 297.9011 -189778.0586 -155337.9832 299.3627 45.8267 79.6341 561785.7544 -0.7132 -0.6479 PRESSURE: 1174000 -29.8739 141.449 -20.6737 141.448 58.9893 99.2455 -20.6737 99.2448 -253.312 GPRESSURE: 1174000 -9.90895 175.793 4.95156 89.4431 85.9942 77.1809 -78.8019 53.2515 -195.493 PRESSAVG: 1174000 6.73743 -21.3501 11.2322 -21.3501 11.6052 12.992 11.2322 12.9919 -10.5514 GPRESSAVG: 1174000 6.46102 -21.1179 11.1485 -21.3282 11.8534 13.1539 11.0614 13.1289 -10.3483 TIMING: 1174000 CPU: 3259.85, 0.00257228/step Wall: 3259.85, 0.00257228/step, 2.73376 hours remaining, 209.109375 MB of memory in use. ENERGY: 1174000 615.9065 1772.4216 1716.6916 98.1697 -212540.7893 18208.1786 0.0000 0.0000 34420.0237 -155709.3975 298.5083 -190129.4212 -155621.3894 299.4303 -74.7323 -39.8025 559848.6907 2.5971 2.6554 PRESSURE: 1175000 128.7 -94.3884 -170.618 -94.3886 187.29 27.9625 -170.618 27.9648 -38.638 GPRESSURE: 1175000 130.928 -84.4848 -152.848 -143.286 240.537 59.9445 -115.987 17.6669 17.8548 PRESSAVG: 1175000 47.438 -16.0431 2.69184 -16.0431 -25.9637 11.5557 2.69187 11.5557 -14.8139 GPRESSAVG: 1175000 47.3933 -15.9011 2.72664 -15.8412 -26.0178 11.5575 2.6713 11.5159 -14.7087 TIMING: 1175000 CPU: 3262.41, 0.00256527/step Wall: 3262.41, 0.00256527/step, 2.7256 hours remaining, 209.109375 MB of memory in use. ENERGY: 1175000 613.1575 1797.7089 1721.4614 100.9734 -212877.5327 18496.7891 0.0000 0.0000 34349.8817 -155797.5607 297.9000 -190147.4424 -155707.1034 298.1968 92.4505 129.7730 560408.6374 2.2201 2.2223 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 -215.521 -161.576 90.2314 -161.576 16.6917 87.6225 90.2317 87.6226 -130.991 GPRESSURE: 1176000 -189.396 -196.378 47.5949 46.8765 85.5301 153.51 53.3515 -102.247 -114.822 PRESSAVG: 1176000 -11.9254 -34.4857 -56.1743 -34.4857 -18.7581 18.6818 -56.1743 18.6818 39.9078 GPRESSAVG: 1176000 -11.5697 -34.841 -56.0979 -34.0644 -18.9479 18.963 -56.0247 18.5438 39.8181 TIMING: 1176000 CPU: 3265.04, 0.00262339/step Wall: 3265.04, 0.00262339/step, 2.78662 hours remaining, 209.234375 MB of memory in use. ENERGY: 1176000 580.5513 1758.9216 1746.6936 95.4405 -212458.4304 18052.4003 0.0000 0.0000 34649.6730 -155574.7499 300.4999 -190224.4229 -155475.0676 297.8607 -109.9401 -72.8961 562023.6889 3.0748 3.1002 LDB: ============= START OF LOAD BALANCING ============== 3269.06 LDB: ============== END OF LOAD BALANCING =============== 3269.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3269.07 LDB: ============= START OF LOAD BALANCING ============== 3269.32 LDB: Largest compute 5842 load 0.020306 is 17.1% of average load 0.119009 LDB: Average compute 0.001358 is 1.1% of average load 0.119009 LDB: TIME 3269.33 LOAD: AVG 0.119009 MAX 0.162247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.66 MB LDB: TIME 3269.33 LOAD: AVG 0.119009 MAX 0.162247 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: TIME 3269.33 LOAD: AVG 0.119009 MAX 0.162247 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3269.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3269.33 PRESSURE: 1177000 -200.847 -36.4404 -68.6813 -36.4408 17.8094 71.4057 -68.6823 71.4074 -351.663 GPRESSURE: 1177000 -117.426 1.79812 -79.7207 -79.6271 -27.9404 55.1026 -31.3815 69.9611 -298.83 PRESSAVG: 1177000 -4.95185 8.58437 -3.13599 8.5844 16.7454 9.47526 -3.13597 9.47524 -0.623991 GPRESSAVG: 1177000 -4.87197 8.29523 -3.29768 8.38608 16.788 9.27765 -3.10743 9.60051 -0.790724 TIMING: 1177000 CPU: 3267.62, 0.00258211/step Wall: 3267.62, 0.00258211/step, 2.74206 hours remaining, 209.878906 MB of memory in use. ENERGY: 1177000 605.0283 1807.5726 1761.7132 109.2445 -212461.8496 18099.2050 0.0000 0.0000 34453.9988 -155625.0873 298.8029 -190079.0861 -155531.3494 298.4607 -178.2335 -148.0655 562361.1835 3.7232 3.7084 PRESSURE: 1178000 201.658 -78.1193 41.8686 -78.1203 -178.823 -41.3876 41.8677 -41.3883 27.9871 GPRESSURE: 1178000 214.674 -99.1865 78.2925 -92.9033 -158.341 -62.0633 27.6891 -12.3664 93.1033 PRESSAVG: 1178000 -33.8886 41.0469 3.90197 41.0469 25.5838 -15.4417 3.90198 -15.4417 -2.68165 GPRESSAVG: 1178000 -34.0331 41.2516 4.21161 41.1007 25.7632 -15.3994 3.3893 -15.3664 -2.8931 TIMING: 1178000 CPU: 3270.18, 0.00256332/step Wall: 3270.18, 0.00256332/step, 2.72139 hours remaining, 210.082031 MB of memory in use. ENERGY: 1178000 593.0577 1765.6457 1728.3100 100.1571 -212256.1735 18184.0011 0.0000 0.0000 34444.5721 -155440.4297 298.7212 -189885.0018 -155344.0731 298.7579 16.9404 49.8121 558907.5320 -3.6622 -3.7210 PRESSURE: 1179000 43.4029 -3.99988 143.117 -4.00074 12.9956 -86.3494 143.117 -86.3489 194.335 GPRESSURE: 1179000 100.953 27.7444 146.06 27.8254 38.7534 -143.903 226.235 -73.9279 201.107 PRESSAVG: 1179000 -21.7391 -14.9606 26.1919 -14.9606 9.09837 -3.82043 26.1919 -3.82046 28.4356 GPRESSAVG: 1179000 -21.6 -14.45 25.9286 -15.3412 8.90352 -3.95377 26.9444 -4.0759 28.4772 TIMING: 1179000 CPU: 3272.75, 0.00256818/step Wall: 3272.75, 0.00256818/step, 2.72583 hours remaining, 210.082031 MB of memory in use. ENERGY: 1179000 631.3957 1776.9802 1730.4686 104.0979 -212801.7260 18528.2792 0.0000 0.0000 34455.2855 -155575.2189 298.8141 -190030.5044 -155486.2823 299.4555 83.5778 113.6044 560808.4772 5.2650 5.2602 PRESSURE: 1180000 -8.01696 -152.099 -208.18 -152.1 181.81 20.0239 -208.18 20.0232 -200.234 GPRESSURE: 1180000 0.299444 -193.414 -237.928 -121.885 221.449 45.7347 -68.9441 -56.4507 -147.009 PRESSAVG: 1180000 13.0648 -6.65038 -1.22089 -6.65038 19.8576 -9.20815 -1.22089 -9.20817 -27.4945 GPRESSAVG: 1180000 12.9159 -6.56895 -0.820219 -6.41068 19.9136 -9.43016 -1.62479 -9.01875 -27.1678 TIMING: 1180000 CPU: 3275.32, 0.00256973/step Wall: 3275.32, 0.00256973/step, 2.72677 hours remaining, 210.082031 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: 1180000 616.7748 1763.0068 1733.5018 92.5928 -212472.5642 18251.8251 0.0000 0.0000 34468.7142 -155546.1487 298.9306 -190014.8629 -155452.8507 298.6609 -8.8137 24.9131 561460.1401 1.8093 1.8872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1180000 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 LDB: ============= START OF LOAD BALANCING ============== 3280.52 LDB: ============== END OF LOAD BALANCING =============== 3280.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3280.52 LDB: ============= START OF LOAD BALANCING ============== 3280.78 LDB: Largest compute 5842 load 0.020006 is 16.8% of average load 0.118978 LDB: Average compute 0.001359 is 1.1% of average load 0.118978 LDB: TIME 3280.78 LOAD: AVG 0.118978 MAX 0.164556 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 3280.78 LOAD: AVG 0.118978 MAX 0.164556 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.152 MB LDB: TIME 3280.78 LOAD: AVG 0.118978 MAX 0.164556 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.152 MB LDB: ============== END OF LOAD BALANCING =============== 3280.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3280.79 PRESSURE: 1181000 -72.2724 1.83448 155.823 1.8345 -68.7494 11.086 155.822 11.0876 187.043 GPRESSURE: 1181000 -57.9461 -22.3236 114.272 12.7875 -10.4396 -30.5242 142.723 -65.1403 199.771 PRESSAVG: 1181000 -7.96304 0.664892 24.928 0.66487 13.6456 9.80774 24.928 9.80773 12.446 GPRESSAVG: 1181000 -7.89577 0.323726 24.8 0.384773 13.8112 10.1279 24.6968 9.35575 12.1747 TIMING: 1181000 CPU: 3279.08, 0.0037606/step Wall: 3279.08, 0.0037606/step, 3.98937 hours remaining, 211.078125 MB of memory in use. ENERGY: 1181000 561.8978 1760.6942 1723.9862 95.7844 -212253.2057 18203.7221 0.0000 0.0000 34375.5638 -155531.5573 298.1227 -189907.1211 -155437.0117 299.0131 15.3404 43.7951 561729.6159 6.0428 6.0301 PRESSURE: 1182000 -88.2798 151.474 6.19968 151.473 -127.493 -42.5592 6.19912 -42.5577 284.786 GPRESSURE: 1182000 -86.4074 161.566 -64.7678 130.285 -103.286 11.6139 28.4411 -112.252 366.602 PRESSAVG: 1182000 18.6093 -15.7754 -10.9193 -15.7754 -8.67816 0.783979 -10.9193 0.783969 8.86871 GPRESSAVG: 1182000 18.5133 -15.8387 -11.0493 -15.2052 -8.68858 0.0993082 -10.7943 1.14488 8.83374 TIMING: 1182000 CPU: 3281.65, 0.00256628/step Wall: 3281.65, 0.00256628/step, 2.72168 hours remaining, 211.222656 MB of memory in use. ENERGY: 1182000 591.3907 1754.7864 1746.2062 106.0395 -212143.8646 18165.4354 0.0000 0.0000 34548.3302 -155231.6762 299.6210 -189780.0064 -155138.9331 299.3388 23.0045 58.9695 562279.4387 6.2666 6.2195 PRESSURE: 1183000 160.247 31.9517 -33.3676 31.9523 128.225 -17.6778 -33.3683 -17.6778 221.382 GPRESSURE: 1183000 208.161 33.9371 -92.6184 22.7336 163.518 14.6322 -16.0285 13.4078 230.088 PRESSAVG: 1183000 -6.38219 17.3858 -37.4299 17.3857 0.703712 26.8076 -37.4299 26.8076 -5.61363 GPRESSAVG: 1183000 -6.31668 17.407 -37.3291 17.0589 0.673964 27.4757 -37.4348 26.53 -5.84336 TIMING: 1183000 CPU: 3284.21, 0.00255908/step Wall: 3284.21, 0.00255908/step, 2.71333 hours remaining, 211.222656 MB of memory in use. ENERGY: 1183000 634.9915 1742.3588 1716.6887 99.2606 -212620.0410 18600.8525 0.0000 0.0000 34439.7449 -155386.1440 298.6793 -189825.8889 -155299.3116 299.1074 169.9515 200.5893 560618.9586 -3.7640 -3.8287 PRESSURE: 1184000 104.652 56.0257 -119.545 56.025 341.945 35.3525 -119.546 35.3515 97.9392 GPRESSURE: 1184000 145.288 -40.4818 -101.437 80.5622 347.906 -12.8892 -151.056 83.3346 155.162 PRESSAVG: 1184000 11.7079 0.669959 -15.4795 0.669981 -7.84758 5.98005 -15.4796 5.98008 13.0373 GPRESSAVG: 1184000 11.4514 0.363942 -15.2505 0.926471 -7.68062 6.07227 -15.4096 6.01021 13.1652 TIMING: 1184000 CPU: 3286.76, 0.00255956/step Wall: 3286.76, 0.00255956/step, 2.71313 hours remaining, 211.222656 MB of memory in use. ENERGY: 1184000 593.8232 1708.9334 1715.7214 101.5860 -212800.0528 18651.7095 0.0000 0.0000 34602.3387 -155425.9406 300.0894 -190028.2793 -155338.6454 298.7541 181.5120 216.1187 560735.3163 5.6326 5.6453 LDB: ============= START OF LOAD BALANCING ============== 3290.79 LDB: ============== END OF LOAD BALANCING =============== 3290.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3290.79 LDB: ============= START OF LOAD BALANCING ============== 3291.05 LDB: Largest compute 5842 load 0.019465 is 16.4% of average load 0.118939 LDB: Average compute 0.001360 is 1.1% of average load 0.118939 LDB: TIME 3291.05 LOAD: AVG 0.118939 MAX 0.163402 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.09 MB LDB: TIME 3291.05 LOAD: AVG 0.118939 MAX 0.163402 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: TIME 3291.05 LOAD: AVG 0.118939 MAX 0.163402 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.293 MB LDB: ============== END OF LOAD BALANCING =============== 3291.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3291.06 PRESSURE: 1185000 -24.5467 -17.4934 35.8194 -17.4944 -20.1818 -64.2422 35.8204 -64.2434 -157.147 GPRESSURE: 1185000 -66.5341 -44.5043 17.7897 -17.9001 46.7257 -42.7285 -14.54 -32.8821 -77.2621 PRESSAVG: 1185000 29.9484 -2.8587 -3.96777 -2.8587 -22.1575 14.7136 -3.96781 14.7136 -2.54899 GPRESSAVG: 1185000 30.41 -2.60345 -4.04077 -2.82877 -22.3872 14.3518 -4.37833 15.0198 -2.66896 TIMING: 1185000 CPU: 3289.34, 0.00257248/step Wall: 3289.34, 0.00257248/step, 2.72611 hours remaining, 210.710938 MB of memory in use. ENERGY: 1185000 584.4412 1742.2413 1728.4573 93.2700 -212258.4549 18104.7694 0.0000 0.0000 34443.7474 -155561.5283 298.7140 -190005.2757 -155472.7541 298.5586 -67.2919 -32.3568 561462.8501 1.7473 1.7846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1185000 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: 1186000 -202.534 33.4413 54.8399 33.4427 122.22 187.499 54.8401 187.5 -94.4054 GPRESSURE: 1186000 -123.542 -2.09248 -4.55736 27.7088 137.576 191.29 50.1052 162.395 -104.47 PRESSAVG: 1186000 -56.3951 9.00205 15.0344 9.00205 12.3856 34.1991 15.0344 34.1991 12.0631 GPRESSAVG: 1186000 -56.269 8.98055 14.7798 9.10182 12.3957 34.4723 15.1354 34.1874 11.7333 TIMING: 1186000 CPU: 3291.91, 0.00257331/step Wall: 3291.91, 0.00257331/step, 2.72628 hours remaining, 210.906250 MB of memory in use. ENERGY: 1186000 566.5039 1756.3101 1743.2596 114.7015 -212196.2907 18306.9263 0.0000 0.0000 34310.3323 -155398.2569 297.5570 -189708.5892 -155308.8985 298.5049 -58.2396 -30.1453 563490.0681 -10.6488 -10.7133 PRESSURE: 1187000 73.4272 -176.163 -96.1079 -176.163 99.7878 29.5833 -96.1072 29.5845 77.9035 GPRESSURE: 1187000 138.767 -168.262 -177.382 -205.832 158.305 5.33659 -65.6497 62.1362 54.675 PRESSAVG: 1187000 11.3455 -26.6738 7.42648 -26.6738 17.9904 -26.1873 7.42648 -26.1873 -14.4365 GPRESSAVG: 1187000 11.019 -26.094 7.63911 -26.7066 18.1392 -26.1559 7.5658 -26.4715 -14.2881 TIMING: 1187000 CPU: 3294.47, 0.00255527/step Wall: 3294.47, 0.00255527/step, 2.70646 hours remaining, 210.906250 MB of memory in use. ENERGY: 1187000 597.6570 1805.4098 1742.3599 114.9991 -212553.6891 18482.7641 0.0000 0.0000 34393.9765 -155416.5227 298.2824 -189810.4992 -155330.5972 299.3593 83.7062 117.2492 559918.6992 4.9664 4.9567 PRESSURE: 1188000 -179.868 113.622 7.74001 113.621 -108.054 83.3119 7.74053 83.3122 302.922 GPRESSURE: 1188000 -83.8711 125.763 76.4761 72.9182 -45.3796 98.045 -26.8964 32.306 238.788 PRESSAVG: 1188000 -3.01977 -19.1988 -19.2462 -19.1988 11.2656 15.8024 -19.2461 15.8024 30.3273 GPRESSAVG: 1188000 -2.80888 -19.4647 -19.2397 -19.2702 11.5042 15.6296 -19.2043 15.8148 30.1515 TIMING: 1188000 CPU: 3297.02, 0.00255805/step Wall: 3297.02, 0.00255805/step, 2.70869 hours remaining, 210.906250 MB of memory in use. ENERGY: 1188000 569.8830 1807.4425 1728.1879 112.9226 -212051.4633 18039.5387 0.0000 0.0000 34395.1481 -155398.3406 298.2926 -189793.4887 -155301.4280 299.3451 4.9999 36.5126 560868.5890 12.8577 12.9489 LDB: ============= START OF LOAD BALANCING ============== 3301.05 LDB: ============== END OF LOAD BALANCING =============== 3301.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3301.05 LDB: ============= START OF LOAD BALANCING ============== 3301.31 LDB: Largest compute 5842 load 0.019196 is 16.1% of average load 0.118923 LDB: Average compute 0.001355 is 1.1% of average load 0.118923 LDB: TIME 3301.31 LOAD: AVG 0.118923 MAX 0.1666 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 3301.31 LOAD: AVG 0.118923 MAX 0.1666 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: TIME 3301.31 LOAD: AVG 0.118923 MAX 0.1666 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: ============== END OF LOAD BALANCING =============== 3301.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3301.32 PRESSURE: 1189000 -134.631 48.8783 81.6535 48.8771 35.0683 133.117 81.6536 133.118 -27.2337 GPRESSURE: 1189000 -84.1906 48.5542 134.015 44.7362 70.1361 150.187 63.8967 139.425 -13.1288 PRESSAVG: 1189000 24.2502 11.7683 5.7938 11.7683 -10.4745 -16.4396 5.7938 -16.4396 -27.3137 GPRESSAVG: 1189000 24.5456 11.8697 5.73119 11.9056 -11.0529 -16.6742 5.89677 -16.2426 -27.2483 TIMING: 1189000 CPU: 3299.61, 0.00258297/step Wall: 3299.61, 0.00258297/step, 2.73436 hours remaining, 210.250000 MB of memory in use. ENERGY: 1189000 599.1140 1757.8182 1756.7234 98.2708 -211959.7569 17927.3893 0.0000 0.0000 34431.6602 -155388.7809 298.6092 -189820.4411 -155292.9573 298.7081 -42.2656 -9.0611 561792.7389 -4.5127 -4.5852 PRESSURE: 1190000 -22.7254 0.363064 -73.1372 0.362312 -78.1751 -69.7107 -73.1362 -69.7087 -51.793 GPRESSURE: 1190000 -20.0782 -44.1906 -117.943 -13.3523 -9.13827 -20.4126 27.8793 -42.4904 -16.4095 PRESSAVG: 1190000 -12.9475 17.1461 -8.46076 17.1462 0.481483 -18.2485 -8.46077 -18.2486 23.9668 GPRESSAVG: 1190000 -13.2336 17.2907 -8.26158 17.1146 0.912712 -18.2015 -8.85897 -18.4507 23.5927 TIMING: 1190000 CPU: 3302.17, 0.00255944/step Wall: 3302.17, 0.00255944/step, 2.70874 hours remaining, 210.453125 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: 1190000 648.5467 1772.9721 1723.6803 106.5024 -212127.7693 18248.5876 0.0000 0.0000 34608.0169 -155019.4633 300.1387 -189627.4802 -154920.8162 299.5978 -50.8978 -15.2087 563674.8879 3.8336 3.7573 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 -177.5 -64.3189 28.1728 -64.319 14.7363 15.1585 28.1734 15.1579 -96.8002 GPRESSURE: 1191000 -142.691 -25.0826 80.1291 -173.939 38.8108 94.6584 -31.5291 58.314 -57.3229 PRESSAVG: 1191000 5.12049 10.6233 8.33272 10.6233 23.6342 33.4421 8.33275 33.4421 3.48342 GPRESSAVG: 1191000 5.21757 10.2627 7.99681 10.7483 23.4246 33.5181 8.88801 33.3862 3.59701 TIMING: 1191000 CPU: 3304.92, 0.00275284/step Wall: 3304.92, 0.00275284/step, 2.91266 hours remaining, 210.578125 MB of memory in use. ENERGY: 1191000 617.9520 1800.3133 1738.8505 94.7602 -211911.4313 18074.3995 0.0000 0.0000 34525.2415 -155059.9143 299.4208 -189585.1558 -154965.8990 300.5002 -86.5214 -53.7345 561228.0992 10.7461 10.7464 PRESSURE: 1192000 -91.688 26.437 -62.5824 26.4376 196.396 74.376 -62.5823 74.3763 34.0885 GPRESSURE: 1192000 -71.7108 59.7682 -48.9613 10.1291 231.245 78.9323 -57.0405 151.037 92.6438 PRESSAVG: 1192000 -48.7433 23.2524 -18.623 23.2524 43.6572 -3.68968 -18.623 -3.68965 2.14149 GPRESSAVG: 1192000 -48.8297 23.252 -18.2456 23.2051 43.7709 -3.75458 -19.2166 -3.59582 2.17675 TIMING: 1192000 CPU: 3307.49, 0.00256913/step Wall: 3307.49, 0.00256913/step, 2.71757 hours remaining, 210.578125 MB of memory in use. ENERGY: 1192000 597.4903 1774.6874 1749.0502 87.4241 -212413.4107 18329.3179 0.0000 0.0000 34529.0052 -155346.4356 299.4534 -189875.4408 -155247.7152 300.1083 46.2654 84.0595 563141.4973 -0.9815 -0.9607 LDB: ============= START OF LOAD BALANCING ============== 3311.51 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3311.51 LDB: =============== DONE WITH MIGRATION ================ 3311.52 LDB: ============= START OF LOAD BALANCING ============== 3311.77 LDB: Largest compute 5842 load 0.018905 is 15.9% of average load 0.118995 LDB: Average compute 0.001360 is 1.1% of average load 0.118995 LDB: TIME 3311.78 LOAD: AVG 0.118995 MAX 0.171153 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.027 MB LDB: TIME 3311.78 LOAD: AVG 0.118995 MAX 0.171153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: TIME 3311.78 LOAD: AVG 0.118995 MAX 0.171153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3311.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3311.79 PRESSURE: 1193000 -83.9006 -31.5748 -9.67909 -31.5771 36.1145 95.6023 -9.67936 95.6021 -244.666 GPRESSURE: 1193000 -56.0888 -80.2058 -24.7192 -36.7895 90.3996 117.548 -69.6501 24.3028 -224.975 PRESSAVG: 1193000 24.372 -34.5216 16.5254 -34.5216 -15.7367 15.4477 16.5255 15.4477 -24.6742 GPRESSAVG: 1193000 24.1066 -34.3283 16.0762 -34.6258 -15.744 15.5852 17.1551 15.287 -24.3578 TIMING: 1193000 CPU: 3310.07, 0.00258517/step Wall: 3310.07, 0.00258517/step, 2.73381 hours remaining, 209.679688 MB of memory in use. ENERGY: 1193000 626.7784 1742.1179 1750.7387 93.0686 -211838.2692 18099.1193 0.0000 0.0000 34347.6246 -155178.8216 297.8804 -189526.4463 -155083.7430 299.3514 -97.4839 -63.5547 562421.7409 -5.3463 -5.3317 PRESSURE: 1194000 160.311 -69.2203 197.316 -69.2188 96.0593 138.905 197.315 138.904 66.6172 GPRESSURE: 1194000 182.339 -89.5776 215.267 -142.647 117.094 164.157 184.26 88.6426 135.471 PRESSAVG: 1194000 -10.9205 -11.7854 33.7636 -11.7854 -2.6105 -28.5028 33.7636 -28.5028 25.0893 GPRESSAVG: 1194000 -10.6964 -12.114 33.6847 -11.9294 -2.54051 -28.4505 33.3953 -28.1444 24.6336 TIMING: 1194000 CPU: 3312.64, 0.00256831/step Wall: 3312.64, 0.00256831/step, 2.71528 hours remaining, 209.882812 MB of memory in use. ENERGY: 1194000 606.2354 1742.1116 1732.8458 93.8785 -212331.9077 18389.4106 0.0000 0.0000 34640.3344 -155127.0915 300.4189 -189767.4259 -155034.7120 299.5529 107.6625 144.9678 562288.2349 3.8528 3.7989 PRESSURE: 1195000 7.94998 -67.3214 -119.043 -67.3214 -299.303 -90.4441 -119.044 -90.4453 -89.4157 GPRESSURE: 1195000 0.26683 -97.6418 -72.1704 -84.0994 -229.456 -85.5537 -83.3692 -112.911 -55.6676 PRESSAVG: 1195000 20.0365 -15.9902 10.5812 -15.9902 0.951149 -1.39255 10.5812 -1.39255 -24.777 GPRESSAVG: 1195000 20.0152 -15.8445 10.2338 -15.9619 0.734022 -1.59856 10.8996 -1.52637 -24.7183 TIMING: 1195000 CPU: 3315.21, 0.00256844/step Wall: 3315.21, 0.00256844/step, 2.7147 hours remaining, 209.882812 MB of memory in use. ENERGY: 1195000 640.8771 1770.0905 1740.1975 123.4281 -211557.2433 17811.5410 0.0000 0.0000 34873.7109 -154597.3984 302.4429 -189471.1092 -154495.1442 300.7302 -126.9229 -94.9524 560302.0723 -1.2631 -1.3230 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 220.772 36.6741 0.439987 36.6736 62.5391 -145.549 0.440024 -145.549 28.7993 GPRESSURE: 1196000 254.576 126.646 3.82879 10.1963 85.4423 -54.8635 -31.526 -183.489 64.9253 PRESSAVG: 1196000 18.724 12.3821 -14.1234 12.3821 4.92261 34.1581 -14.1234 34.158 -27.3509 GPRESSAVG: 1196000 18.6045 12.1811 -13.8602 12.6616 4.92788 34.8393 -14.5465 34.0152 -27.2852 TIMING: 1196000 CPU: 3317.82, 0.00260912/step Wall: 3317.82, 0.00260912/step, 2.75697 hours remaining, 210.011719 MB of memory in use. ENERGY: 1196000 600.4084 1829.8060 1704.2983 95.9726 -211973.3246 18390.1594 0.0000 0.0000 34696.5595 -154656.1204 300.9066 -189352.6799 -154555.8854 301.0928 104.0368 134.9813 563320.7116 -1.2348 -1.2509 LDB: ============= START OF LOAD BALANCING ============== 3321.84 LDB: ============== END OF LOAD BALANCING =============== 3321.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3321.85 LDB: ============= START OF LOAD BALANCING ============== 3322.1 LDB: Largest compute 5842 load 0.022796 is 19.1% of average load 0.119052 LDB: Average compute 0.001356 is 1.1% of average load 0.119052 LDB: TIME 3322.11 LOAD: AVG 0.119052 MAX 0.165298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.75 MB LDB: TIME 3322.11 LOAD: AVG 0.119052 MAX 0.165298 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.953 MB LDB: TIME 3322.11 LOAD: AVG 0.119052 MAX 0.165298 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.953 MB LDB: ============== END OF LOAD BALANCING =============== 3322.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3322.11 PRESSURE: 1197000 165.91 -123.404 119.047 -123.403 -173.127 -7.62231 119.046 -7.62245 -245.89 GPRESSURE: 1197000 205.634 -218.939 93.7011 -40.0183 -188.489 -19.1441 116.601 -6.01055 -178.853 PRESSAVG: 1197000 -22.0375 0.771386 -14.5885 0.771437 5.30448 3.85631 -14.5885 3.85629 18.8561 GPRESSAVG: 1197000 -21.9391 0.853538 -14.7083 0.807793 5.38379 3.23958 -14.1142 4.10256 18.814 TIMING: 1197000 CPU: 3320.4, 0.00257824/step Wall: 3320.4, 0.00257824/step, 2.72363 hours remaining, 208.402344 MB of memory in use. ENERGY: 1197000 600.1262 1744.9132 1731.5264 97.1789 -212418.0493 18172.1287 0.0000 0.0000 34585.8683 -155486.3076 299.9466 -190072.1759 -155392.6972 299.8638 -84.3692 -53.9027 563218.9223 0.7077 0.7529 PRESSURE: 1198000 -190.946 140.14 -110.303 140.14 -22.3247 3.43652 -110.303 3.43725 -150.186 GPRESSURE: 1198000 -136.707 204.926 -64.7217 134.609 16.3991 35.8554 -116.987 -35.0252 -152.945 PRESSAVG: 1198000 33.472 -23.439 1.65331 -23.439 -2.23669 13.953 1.65328 13.953 -18.8462 GPRESSAVG: 1198000 33.3683 -23.1727 1.84202 -24.0295 -2.2179 14.1078 1.34403 13.7242 -18.9071 TIMING: 1198000 CPU: 3322.96, 0.00256238/step Wall: 3322.96, 0.00256238/step, 2.70616 hours remaining, 208.402344 MB of memory in use. ENERGY: 1198000 578.0549 1777.8929 1728.3027 106.5416 -212357.0030 17955.7556 0.0000 0.0000 34348.9851 -155861.4702 297.8922 -190210.4553 -155767.2486 297.9937 -121.1525 -91.0845 561936.8894 4.1297 4.0811 PRESSURE: 1199000 131.765 -9.03168 -89.7754 -9.02987 184.181 -38.8193 -89.7763 -38.8193 -52.355 GPRESSURE: 1199000 159.487 -42.9819 -154.041 38.4831 177.134 -6.0065 -132.298 -20.054 20.3305 PRESSAVG: 1199000 39.0946 -23.8869 -18.8652 -23.887 14.8226 5.5322 -18.8652 5.53229 -39.948 GPRESSAVG: 1199000 38.818 -23.6712 -19.2012 -24.2309 14.5624 5.75063 -18.6526 5.72258 -39.7101 TIMING: 1199000 CPU: 3325.53, 0.00256669/step Wall: 3325.53, 0.00256669/step, 2.70999 hours remaining, 208.402344 MB of memory in use. ENERGY: 1199000 579.3216 1762.8891 1726.1460 100.2299 -212778.7497 18509.3602 0.0000 0.0000 34618.4206 -155482.3823 300.2289 -190100.8029 -155389.5033 298.5515 87.8638 118.9837 561811.5979 4.6564 4.5568 PRESSURE: 1200000 -191.923 80.1478 -137.588 80.1471 -5.20185 -23.4963 -137.588 -23.4965 6.95064 GPRESSURE: 1200000 -116.522 74.1456 -153.713 97.2246 -17.8785 -116.007 -37.8986 60.8007 43.6634 PRESSAVG: 1200000 4.6341 -36.0461 7.87765 -36.0461 17.0086 5.14845 7.87764 5.1485 -15.0246 GPRESSAVG: 1200000 4.73755 -36.3229 8.3157 -35.7576 17.0124 4.59479 7.60819 5.01046 -15.2515 TIMING: 1200000 CPU: 3328.08, 0.00255594/step Wall: 3328.08, 0.00255594/step, 2.69794 hours remaining, 208.402344 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: 1200000 643.7338 1753.1621 1734.1280 100.6487 -212417.0748 18217.0270 0.0000 0.0000 34551.1958 -155417.1793 299.6459 -189968.3751 -155330.0123 298.6365 -63.3914 -30.2456 563431.3808 2.2060 2.1662 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1200000 WRITING COORDINATES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3332.12 LDB: ============== END OF LOAD BALANCING =============== 3332.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3332.12 LDB: ============= START OF LOAD BALANCING ============== 3332.38 LDB: Largest compute 5842 load 0.021011 is 17.7% of average load 0.119011 LDB: Average compute 0.001355 is 1.1% of average load 0.119011 LDB: TIME 3332.38 LOAD: AVG 0.119011 MAX 0.166115 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 3332.38 LOAD: AVG 0.119011 MAX 0.166115 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: TIME 3332.38 LOAD: AVG 0.119011 MAX 0.166115 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.973 MB LDB: ============== END OF LOAD BALANCING =============== 3332.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3332.39 PRESSURE: 1201000 -163.133 29.8538 -29.7049 29.853 -86.264 -34.1177 -29.7052 -34.1177 -64.7357 GPRESSURE: 1201000 -153.424 96.1314 79.3723 -42.4753 -55.6283 24.8282 -4.07821 -62.7833 -10.301 PRESSAVG: 1201000 17.3878 7.02806 -24.6438 7.02805 2.74655 -7.5435 -24.6437 -7.54353 -26.7162 GPRESSAVG: 1201000 17.7273 6.62409 -24.8389 7.29618 2.61839 -7.28375 -23.9441 -7.44794 -26.8322 TIMING: 1201000 CPU: 3330.67, 0.00258417/step Wall: 3330.67, 0.00258417/step, 2.72701 hours remaining, 207.828125 MB of memory in use. ENERGY: 1201000 601.7595 1740.9951 1740.4948 99.5729 -212739.8737 18181.9283 0.0000 0.0000 34576.2755 -155798.8476 299.8634 -190375.1232 -155697.7330 298.5956 -104.7108 -73.1178 561189.9806 -2.1940 -2.1622 PRESSURE: 1202000 99.8 -102.85 72.1242 -102.85 -17.5943 -18.3581 72.1247 -18.3568 13.9981 GPRESSURE: 1202000 128.347 -13.0733 127.424 -128.455 66.1127 -8.95864 102.881 10.4652 7.90455 PRESSAVG: 1202000 28.291 -13.3794 10.4507 -13.3794 -15.1593 -1.82475 10.4507 -1.82472 8.64214 GPRESSAVG: 1202000 28.128 -13.2944 10.342 -13.3382 -15.1475 -2.18411 10.5536 -1.77044 8.87048 TIMING: 1202000 CPU: 3333.22, 0.00255135/step Wall: 3333.22, 0.00255135/step, 2.69167 hours remaining, 208.031250 MB of memory in use. ENERGY: 1202000 596.5344 1752.3737 1717.7519 90.8780 -212651.8957 18472.7611 0.0000 0.0000 34337.0786 -155684.5180 297.7890 -190021.5966 -155584.5823 298.3750 32.0679 67.4547 562250.4638 7.2579 7.2837 PRESSURE: 1203000 65.9917 96.8859 -23.1022 96.8864 -19.4058 73.8503 -23.1035 73.8509 -11.8051 GPRESSURE: 1203000 111.455 143.481 8.44565 80.5306 -20.5913 150.61 -8.67903 185.361 23.9161 PRESSAVG: 1203000 -12.3613 11.143 18.5148 11.1431 2.28188 -12.0253 18.5148 -12.0254 9.58006 GPRESSAVG: 1203000 -12.4432 12.0735 18.7709 10.583 1.90254 -12.1007 18.3252 -11.7654 9.77162 TIMING: 1203000 CPU: 3335.78, 0.0025598/step Wall: 3335.78, 0.0025598/step, 2.69987 hours remaining, 208.031250 MB of memory in use. ENERGY: 1203000 600.8801 1766.7517 1745.4442 97.0323 -212195.3930 18167.6773 0.0000 0.0000 34490.4856 -155327.1217 299.1194 -189817.6073 -155233.2123 298.9698 11.5936 38.2598 560847.0132 -0.1665 -0.2563 PRESSURE: 1204000 81.5247 -42.4272 20.6814 -42.4279 -4.72138 44.1713 20.6825 44.1706 -97.7849 GPRESSURE: 1204000 94.776 -36.2301 120.705 -175.143 45.1241 64.5277 13.6814 -35.6501 -49.5845 PRESSAVG: 1204000 60.8684 -2.77411 14.7187 -2.77411 -35.5903 -13.1538 14.7187 -13.1538 -2.78228 GPRESSAVG: 1204000 60.5861 -3.29631 15.154 -2.44318 -35.2552 -13.0446 14.4958 -13.7506 -3.109 TIMING: 1204000 CPU: 3338.34, 0.0025586/step Wall: 3338.34, 0.0025586/step, 2.69791 hours remaining, 208.031250 MB of memory in use. ENERGY: 1204000 625.4455 1839.7227 1730.4991 95.3795 -212181.8075 18199.2292 0.0000 0.0000 34610.0901 -155081.4414 300.1566 -189691.5315 -154976.2241 300.2941 -6.9939 30.1052 560743.0880 7.4986 7.4073 LDB: ============= START OF LOAD BALANCING ============== 3342.36 LDB: ============== END OF LOAD BALANCING =============== 3342.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3342.36 LDB: ============= START OF LOAD BALANCING ============== 3342.62 LDB: Largest compute 5842 load 0.022580 is 19.0% of average load 0.118950 LDB: Average compute 0.001359 is 1.1% of average load 0.118950 LDB: TIME 3342.62 LOAD: AVG 0.11895 MAX 0.164602 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 3342.62 LOAD: AVG 0.11895 MAX 0.164602 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 3342.62 LOAD: AVG 0.11895 MAX 0.164602 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3342.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3342.63 PRESSURE: 1205000 -53.7465 -189.39 -103.506 -189.39 -208.934 -51.8481 -103.507 -51.8482 151.159 GPRESSURE: 1205000 -46.418 -224.114 -127.329 -176.443 -150.602 -158.536 -28.1002 -56.1446 175.024 PRESSAVG: 1205000 4.90562 -12.0154 -8.92821 -12.0154 7.88484 -19.3659 -8.9282 -19.3659 -13.206 GPRESSAVG: 1205000 4.99862 -11.7325 -8.98614 -12.1417 7.85191 -19.5187 -9.03791 -19.4463 -13.1198 TIMING: 1205000 CPU: 3340.91, 0.0025702/step Wall: 3340.91, 0.0025702/step, 2.70942 hours remaining, 208.851562 MB of memory in use. ENERGY: 1205000 589.3113 1766.2307 1771.2955 103.5314 -212230.5158 18328.2535 0.0000 0.0000 34477.5413 -155194.3520 299.0071 -189671.8933 -155107.8377 299.7339 -37.1739 -7.3320 561596.6637 -0.1385 -0.0898 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1205000 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: 1206000 49.8304 -18.9522 -56.9243 -18.9501 -134.838 26.521 -56.9242 26.519 184.319 GPRESSURE: 1206000 79.1273 -46.6776 -130.221 -33.7552 -115.008 115.726 -72.7456 -16.0194 220.756 PRESSAVG: 1206000 13.2796 3.79224 -7.70796 3.79225 -15.4594 10.8453 -7.70796 10.8452 2.58107 GPRESSAVG: 1206000 13.5244 3.64376 -7.9733 4.32124 -15.7362 11.2267 -7.40031 10.9395 2.48155 TIMING: 1206000 CPU: 3343.6, 0.00269512/step Wall: 3343.6, 0.00269512/step, 2.84035 hours remaining, 208.851562 MB of memory in use. ENERGY: 1206000 623.5514 1780.0144 1744.8893 91.7217 -212520.5555 18509.7513 0.0000 0.0000 34725.2001 -155045.4273 301.1549 -189770.6274 -154957.9956 299.9106 33.1040 61.6251 561732.4312 0.1338 0.0899 PRESSURE: 1207000 -149.171 58.6473 119.101 58.6484 47.3949 6.13384 119.1 6.13321 49.439 GPRESSURE: 1207000 -103.285 35.3378 156.819 12.5093 108.704 -35.3532 142.572 -30.3503 45.2939 PRESSAVG: 1207000 -15.735 -21.6769 17.7185 -21.6769 9.06183 -24.3809 17.7185 -24.381 20.1427 GPRESSAVG: 1207000 -16.1186 -21.9305 17.515 -21.6893 9.31128 -24.6875 17.8758 -24.1122 20.1572 TIMING: 1207000 CPU: 3346.16, 0.00255978/step Wall: 3346.16, 0.00255978/step, 2.69701 hours remaining, 208.851562 MB of memory in use. ENERGY: 1207000 612.3848 1786.3887 1750.0915 95.8759 -211855.5934 18030.6029 0.0000 0.0000 34462.0015 -155118.2481 298.8723 -189580.2496 -155022.9480 300.1883 -17.4457 16.9042 561367.3831 4.4898 4.4500 PRESSURE: 1208000 -198.509 -84.3953 -19.4202 -84.395 251.82 -125.848 -19.4213 -125.849 66.7273 GPRESSURE: 1208000 -142.545 -114.267 -49.0544 -82.8686 239.523 -157.91 16.4973 -73.7044 116.343 PRESSAVG: 1208000 -30.0636 11.355 15.1476 11.355 17.3285 -12.1907 15.1476 -12.1907 11.8625 GPRESSAVG: 1208000 -30.0626 11.7194 15.3408 11.1501 17.413 -11.7425 14.4206 -12.3203 11.8408 TIMING: 1208000 CPU: 3348.73, 0.00256607/step Wall: 3348.73, 0.00256607/step, 2.70292 hours remaining, 208.851562 MB of memory in use. ENERGY: 1208000 586.9328 1795.5947 1761.1286 103.4531 -211989.5541 18266.2131 0.0000 0.0000 34591.2533 -154884.9784 299.9933 -189476.2317 -154784.5169 299.8704 40.0129 71.1067 563108.5338 -0.2909 -0.2696 LDB: ============= START OF LOAD BALANCING ============== 3352.75 LDB: ============== END OF LOAD BALANCING =============== 3352.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3352.75 LDB: ============= START OF LOAD BALANCING ============== 3353.01 LDB: Largest compute 5842 load 0.021626 is 18.2% of average load 0.118972 LDB: Average compute 0.001353 is 1.1% of average load 0.118972 LDB: TIME 3353.01 LOAD: AVG 0.118972 MAX 0.165674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.652 MB LDB: TIME 3353.02 LOAD: AVG 0.118972 MAX 0.165674 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: TIME 3353.02 LOAD: AVG 0.118972 MAX 0.165674 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: ============== END OF LOAD BALANCING =============== 3353.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3353.02 PRESSURE: 1209000 14.2271 30.6365 -125.495 30.6366 161.653 22.0139 -125.496 22.0135 -104.001 GPRESSURE: 1209000 57.1569 98.4896 -140.636 -66.3751 171.571 25.4961 -117.341 -6.17431 -65.8791 PRESSAVG: 1209000 -16.2903 -14.2602 -12.0802 -14.2602 12.3651 -2.07146 -12.0801 -2.0714 29.0189 GPRESSAVG: 1209000 -16.3937 -14.7894 -12.5218 -14.4287 12.4554 -2.31257 -11.4227 -2.54119 29.2526 TIMING: 1209000 CPU: 3351.3, 0.00257293/step Wall: 3351.3, 0.00257293/step, 2.70944 hours remaining, 208.339844 MB of memory in use. ENERGY: 1209000 604.8381 1770.4779 1757.3581 98.5657 -212010.2387 18182.5112 0.0000 0.0000 34685.2379 -154911.2498 300.8084 -189596.4877 -154818.1219 300.2742 23.9597 54.2830 562285.0614 8.3646 8.4381 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1210000 WRITING COORDINATES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1210000 -360.874 -50.5143 37.2648 -50.5142 125.166 41.319 37.2644 41.3181 -193.83 GPRESSURE: 1210000 -297.848 -54.441 -2.10687 6.46688 108.805 43.4073 94.7193 49.9201 -141.939 PRESSAVG: 1210000 0.302159 -16.6488 6.45435 -16.6488 18.7666 7.45656 6.45433 7.45659 11.0992 GPRESSAVG: 1210000 0.597639 -16.4936 6.74812 -16.3245 18.5448 7.09711 6.05295 7.56269 10.9637 TIMING: 1210000 CPU: 3353.9, 0.00260106/step Wall: 3353.9, 0.00260106/step, 2.73834 hours remaining, 208.339844 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: 1210000 595.5250 1755.7578 1770.5477 99.3541 -212184.3391 18046.9098 0.0000 0.0000 34772.9178 -155143.3268 301.5688 -189916.2447 -155046.4000 300.3650 -143.1794 -110.3272 562234.4414 10.0560 10.0354 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1210000 PRESSURE: 1211000 71.3241 107.416 -20.5482 107.416 -5.90103 28.0796 -20.5478 28.0809 126.726 GPRESSURE: 1211000 109.187 55.1703 -18.1691 68.0024 78.7024 66.2252 19.7657 -8.8871 104.789 PRESSAVG: 1211000 -17.2594 15.0121 15.7516 15.012 -2.25928 7.50832 15.7516 7.50831 -5.8247 GPRESSAVG: 1211000 -17.0823 14.9113 16.2146 15.01 -2.32343 7.37371 15.7178 7.16396 -5.94993 TIMING: 1211000 CPU: 3356.46, 0.00256352/step Wall: 3356.46, 0.00256352/step, 2.69811 hours remaining, 208.339844 MB of memory in use. ENERGY: 1211000 570.7683 1784.1729 1746.2686 98.3897 -212702.6023 18430.2113 0.0000 0.0000 34633.3358 -155439.4558 300.3582 -190072.7916 -155351.3085 299.0786 64.0496 97.5594 561362.2690 -8.4478 -8.4519 PRESSURE: 1212000 -237.835 23.4161 -65.4994 23.4163 -286.745 43.1596 -65.5003 43.1582 -98.5621 GPRESSURE: 1212000 -210.027 42.2584 -29.9345 34.2133 -285.739 44.086 -110.693 50.1748 -40.7844 PRESSAVG: 1212000 12.0214 13.7998 13.2826 13.7998 19.3264 16.2788 13.2825 16.2788 -8.64598 GPRESSAVG: 1212000 12.1523 13.8928 13.3473 13.5764 19.6636 16.922 13.3086 16.2513 -8.7053 TIMING: 1212000 CPU: 3359.03, 0.00256494/step Wall: 3359.03, 0.00256494/step, 2.69888 hours remaining, 208.339844 MB of memory in use. ENERGY: 1212000 639.0828 1820.2206 1745.4287 114.3721 -212378.4781 18247.4659 0.0000 0.0000 34273.9719 -155537.9360 297.2417 -189811.9080 -155446.5191 298.3586 -207.7138 -178.8504 562121.6294 7.5673 7.7035 LDB: ============= START OF LOAD BALANCING ============== 3363.05 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3363.05 LDB: =============== DONE WITH MIGRATION ================ 3363.05 LDB: ============= START OF LOAD BALANCING ============== 3363.31 LDB: Largest compute 5842 load 0.022866 is 19.2% of average load 0.119030 LDB: Average compute 0.001350 is 1.1% of average load 0.119030 LDB: TIME 3363.31 LOAD: AVG 0.11903 MAX 0.159208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.652 MB LDB: TIME 3363.31 LOAD: AVG 0.11903 MAX 0.159208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 3363.31 LOAD: AVG 0.11903 MAX 0.159208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3363.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3363.32 PRESSURE: 1213000 -345.79 1.48585 -5.1603 1.48694 -166.856 -84.4617 -5.1602 -84.4624 -207.072 GPRESSURE: 1213000 -268.75 -36.6961 -77.7884 9.28461 -131.251 -102.12 5.22567 -97.8295 -220.289 PRESSAVG: 1213000 1.49877 -9.97572 -18.9403 -9.97571 -3.27459 15.0148 -18.9402 15.0148 12.3891 GPRESSAVG: 1213000 1.51927 -10.3014 -19.0333 -10.0636 -3.2894 14.5251 -18.4132 15.293 12.7706 TIMING: 1213000 CPU: 3361.6, 0.00256528/step Wall: 3361.6, 0.00256528/step, 2.69854 hours remaining, 209.367188 MB of memory in use. ENERGY: 1213000 634.5806 1757.3324 1741.5290 108.6967 -212050.3401 18067.1733 0.0000 0.0000 34312.6687 -155428.3594 297.5773 -189741.0281 -155334.3071 298.6876 -239.9058 -206.7633 562908.3806 3.5378 3.6668 PRESSURE: 1214000 -181.47 -29.3916 -294.228 -29.3907 -68.3157 -5.55785 -294.228 -5.55744 31.2933 GPRESSURE: 1214000 -139.905 -27.0109 -340.323 3.76178 -60.5828 20.3373 -261.678 66.2735 78.0398 PRESSAVG: 1214000 12.1193 0.0723984 0.545675 0.0724013 -7.98189 -27.6523 0.545691 -27.6523 0.180737 GPRESSAVG: 1214000 11.9933 0.355076 0.0851313 0.00966673 -7.92093 -27.5134 -0.053535 -28.0364 0.245556 TIMING: 1214000 CPU: 3364.15, 0.00255585/step Wall: 3364.15, 0.00255585/step, 2.68791 hours remaining, 209.570312 MB of memory in use. ENERGY: 1214000 610.7573 1776.1347 1735.9231 107.1248 -211936.8372 18096.4895 0.0000 0.0000 34596.3178 -155014.0900 300.0372 -189610.4078 -154924.5592 299.3627 -72.8309 -40.8159 563198.9431 1.4394 1.4393 PRESSURE: 1215000 76.1335 160.515 1.06775 160.514 -126.201 116.135 1.06715 116.137 -109.873 GPRESSURE: 1215000 106.145 177.833 83.8695 141.742 -106.337 93.6376 -26.4036 66.2727 -64.9804 PRESSAVG: 1215000 2.6236 42.8352 8.44121 42.8351 19.5531 11.6342 8.44116 11.6342 -20.9933 GPRESSAVG: 1215000 3.16449 43.0903 8.82387 43.0818 19.1787 11.7868 8.20715 11.888 -21.181 TIMING: 1215000 CPU: 3366.71, 0.00256266/step Wall: 3366.71, 0.00256266/step, 2.69436 hours remaining, 209.570312 MB of memory in use. ENERGY: 1215000 610.3728 1723.2719 1756.1310 98.0860 -212113.8099 18192.2988 0.0000 0.0000 34511.3134 -155222.3360 299.3000 -189733.6494 -155123.4688 299.6540 -53.3137 -21.7243 562264.6196 0.3945 0.3874 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 -152.663 158.679 124.189 158.68 -381.472 -102.431 124.19 -102.429 -219.258 GPRESSURE: 1216000 -97.9406 79.3026 62.8569 134.281 -313.078 -169.952 161.161 -87.89 -241.44 PRESSAVG: 1216000 -2.02765 10.3858 -9.71615 10.3857 29.6064 -22.6801 -9.71613 -22.68 -25.2313 GPRESSAVG: 1216000 -2.29781 10.0489 -9.94341 10.4815 29.7862 -23.035 -9.40564 -22.8109 -25.387 TIMING: 1216000 CPU: 3369.7, 0.00298436/step Wall: 3369.7, 0.00298436/step, 3.1369 hours remaining, 209.570312 MB of memory in use. ENERGY: 1216000 607.7433 1826.9510 1757.1575 98.6034 -212555.3129 18028.9739 0.0000 0.0000 34303.2392 -155932.6446 297.4955 -190235.8838 -155839.0810 298.4397 -251.1311 -217.4865 561688.6930 0.7825 0.7005 LDB: ============= START OF LOAD BALANCING ============== 3373.72 LDB: ============== END OF LOAD BALANCING =============== 3373.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3373.72 LDB: ============= START OF LOAD BALANCING ============== 3373.98 LDB: Largest compute 5842 load 0.021631 is 18.2% of average load 0.118929 LDB: Average compute 0.001350 is 1.1% of average load 0.118929 LDB: TIME 3373.98 LOAD: AVG 0.118929 MAX 0.162733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 3373.98 LOAD: AVG 0.118929 MAX 0.162733 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 3373.98 LOAD: AVG 0.118929 MAX 0.162733 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: ============== END OF LOAD BALANCING =============== 3373.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3373.99 PRESSURE: 1217000 33.4422 -60.0453 -71.3027 -60.0473 296.094 -45.0453 -71.3016 -45.0438 123.873 GPRESSURE: 1217000 48.2833 -54.305 -58.2974 -43.2042 301.767 -79.8159 -111.748 19.2018 192.404 PRESSAVG: 1217000 7.51955 -7.75578 -8.05552 -7.75581 0.954881 4.68365 -8.05553 4.68356 11.0933 GPRESSAVG: 1217000 7.14846 -7.48535 -7.58608 -7.59485 0.65194 4.60867 -8.07567 4.57673 11.5245 TIMING: 1217000 CPU: 3372.26, 0.00256606/step Wall: 3372.26, 0.00256606/step, 2.6965 hours remaining, 208.339844 MB of memory in use. ENERGY: 1217000 586.2288 1778.1968 1728.3499 92.4003 -212601.4351 18544.0327 0.0000 0.0000 34339.8250 -155532.4016 297.8128 -189872.2266 -155443.7624 298.8278 151.1364 180.8181 560144.5184 6.5226 6.4416 PRESSURE: 1218000 -25.6594 14.8359 -25.1417 14.8354 71.6216 188.186 -25.1409 188.186 180.805 GPRESSURE: 1218000 20.7485 -31.4941 -126.076 -40.7927 132.363 141.028 8.27074 178.575 155.74 PRESSAVG: 1218000 32.1215 22.5437 2.18638 22.5438 15.4186 58.4862 2.18638 58.4862 -38.5923 GPRESSAVG: 1218000 32.4952 22.549 2.22884 22.7416 15.26 58.6361 2.67844 59.0593 -38.6896 TIMING: 1218000 CPU: 3374.83, 0.00256503/step Wall: 3374.83, 0.00256503/step, 2.69471 hours remaining, 208.542969 MB of memory in use. ENERGY: 1218000 637.6483 1693.0854 1749.3724 96.0486 -212535.0498 18415.7058 0.0000 0.0000 34518.4450 -155424.7444 299.3619 -189943.1894 -155332.8921 298.6717 75.5890 102.9504 560723.4116 2.9826 3.0219 PRESSURE: 1219000 -22.3252 -237.538 -7.87473 -237.538 390.247 -110.112 -7.87518 -110.113 38.0762 GPRESSURE: 1219000 13.5887 -286.513 3.91344 -172.008 429.544 -186.038 -19.3883 -40.5952 62.2226 PRESSAVG: 1219000 39.8474 2.23217 2.256 2.23213 -6.01551 -24.7383 2.25601 -24.7384 -28.3443 GPRESSAVG: 1219000 39.4127 1.98851 1.44141 2.36338 -5.87546 -24.3807 2.27346 -25.2824 -28.1245 TIMING: 1219000 CPU: 3377.39, 0.00256133/step Wall: 3377.39, 0.00256133/step, 2.69011 hours remaining, 208.542969 MB of memory in use. ENERGY: 1219000 560.0381 1733.0046 1743.1136 107.4643 -212647.9874 18490.5795 0.0000 0.0000 34382.3545 -155631.4327 298.1816 -190013.7872 -155540.6682 298.9609 135.3328 168.4518 560940.9985 1.8292 1.8042 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 PRESSURE: 1220000 -215.957 -28.1219 8.86691 -28.1224 -203.777 -53.6831 8.86662 -53.6826 52.818 GPRESSURE: 1220000 -191.534 -8.51228 54.623 -27.4154 -132.031 -38.1006 75.8597 -82.5926 60.8282 PRESSAVG: 1220000 -15.6554 7.68775 11.2415 7.68776 12.6388 11.277 11.2415 11.277 15.9412 GPRESSAVG: 1220000 -15.9802 7.71299 11.4256 7.33174 12.9012 11.0305 11.0268 11.0815 15.9923 TIMING: 1220000 CPU: 3380.51, 0.00311533/step Wall: 3380.51, 0.00311533/step, 3.2711 hours remaining, 208.542969 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: 1220000 588.7755 1766.9709 1712.7432 101.7357 -212864.2021 18341.5624 0.0000 0.0000 34284.1936 -156068.2208 297.3303 -190352.4144 -155973.6021 297.8153 -122.3054 -87.5789 561762.9170 4.3082 4.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1220000 LDB: ============= START OF LOAD BALANCING ============== 3384.53 LDB: ============== END OF LOAD BALANCING =============== 3384.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3384.53 LDB: ============= START OF LOAD BALANCING ============== 3384.79 LDB: Largest compute 5842 load 0.024284 is 20.4% of average load 0.119033 LDB: Average compute 0.001354 is 1.1% of average load 0.119033 LDB: TIME 3384.79 LOAD: AVG 0.119033 MAX 0.162531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 3384.79 LOAD: AVG 0.119033 MAX 0.162531 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: TIME 3384.79 LOAD: AVG 0.119033 MAX 0.162531 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3384.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3384.8 PRESSURE: 1221000 -102.967 32.8641 -99.0605 32.8643 108.837 217.807 -99.0597 217.807 -349.413 GPRESSURE: 1221000 -79.7072 46.9731 -97.582 -101.395 156.473 172.478 -95.6416 253.703 -316.533 PRESSAVG: 1221000 -15.9357 -5.13604 -39.6513 -5.13605 -15.491 7.27484 -39.6513 7.27481 43.7576 GPRESSAVG: 1221000 -15.1457 -5.07237 -40.0056 -4.98272 -16.1242 6.79418 -39.229 7.95702 43.7564 TIMING: 1221000 CPU: 3383.08, 0.00257158/step Wall: 3383.08, 0.00257158/step, 2.69945 hours remaining, 209.621094 MB of memory in use. ENERGY: 1221000 561.1844 1764.7251 1730.6954 99.1182 -212655.5946 18286.3110 0.0000 0.0000 34155.9962 -156057.5645 296.2185 -190213.5607 -155968.1560 297.2042 -114.5143 -79.9225 562263.9978 4.1103 4.1622 PRESSURE: 1222000 22.4116 54.3466 -90.299 54.346 -192.151 81.1291 -90.2987 81.1288 -122.552 GPRESSURE: 1222000 34.5234 -35.7115 -72.0368 44.9135 -143.47 74.6281 -94.559 18.3689 -87.5698 PRESSAVG: 1222000 -40.8404 -12.05 -2.07526 -12.05 29.071 -16.1474 -2.07531 -16.1474 17.4293 GPRESSAVG: 1222000 -41.3188 -11.9383 -1.59615 -12.1619 29.7787 -16.1431 -2.79786 -15.804 17.2325 TIMING: 1222000 CPU: 3385.63, 0.00255735/step Wall: 3385.63, 0.00255735/step, 2.6838 hours remaining, 209.824219 MB of memory in use. ENERGY: 1222000 607.6065 1779.0948 1745.8020 95.5982 -212332.9542 18274.2656 0.0000 0.0000 34371.3862 -155459.2008 298.0865 -189830.5870 -155369.3167 298.2419 -97.4305 -65.5054 561445.3681 1.8866 1.8975 PRESSURE: 1223000 280.543 2.34252 -106.23 2.34278 -60.6393 -194.585 -106.231 -194.585 -107.136 GPRESSURE: 1223000 276.456 -45.2996 -75.5799 91.6502 -9.90986 -209.934 -57.7956 -166.113 -34.7997 PRESSAVG: 1223000 -16.8216 29.6337 12.459 29.6336 37.9881 -14.3913 12.459 -14.3913 -17.716 GPRESSAVG: 1223000 -16.8949 29.8037 12.5595 29.7621 37.9974 -14.231 12.5328 -14.9249 -17.7057 TIMING: 1223000 CPU: 3388.2, 0.00256081/step Wall: 3388.2, 0.00256081/step, 2.68671 hours remaining, 209.824219 MB of memory in use. ENERGY: 1223000 580.7819 1775.5136 1743.6399 112.8475 -212597.6517 18486.0216 0.0000 0.0000 34735.1885 -155163.6588 301.2416 -189898.8473 -155070.1215 299.0645 37.5893 77.2487 561547.1553 1.1502 1.1323 PRESSURE: 1224000 -42.4966 -118.525 -12.0805 -118.523 -61.1386 -46.4191 -12.0811 -46.4193 166.855 GPRESSURE: 1224000 -35.3901 -123.569 -54.8178 -170.533 37.407 -167.584 -17.7704 64.2757 165.297 PRESSAVG: 1224000 35.251 1.50999 -6.222 1.51002 -44.0418 24.3777 -6.22199 24.3777 4.52504 GPRESSAVG: 1224000 35.1812 1.25769 -6.49606 1.40727 -44.3271 24.3949 -5.77738 24.85 4.7124 TIMING: 1224000 CPU: 3390.76, 0.002566/step Wall: 3390.76, 0.002566/step, 2.69145 hours remaining, 209.824219 MB of memory in use. ENERGY: 1224000 602.7767 1751.8977 1724.7991 100.7520 -212561.9788 18385.9833 0.0000 0.0000 34504.8706 -155490.8994 299.2441 -189995.7700 -155393.9319 299.9235 21.0732 55.7712 560429.8102 -1.4219 -1.4778 LDB: ============= START OF LOAD BALANCING ============== 3394.79 LDB: ============== END OF LOAD BALANCING =============== 3394.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3394.79 LDB: ============= START OF LOAD BALANCING ============== 3395.05 LDB: Largest compute 5842 load 0.023987 is 20.2% of average load 0.118977 LDB: Average compute 0.001346 is 1.1% of average load 0.118977 LDB: TIME 3395.05 LOAD: AVG 0.118977 MAX 0.164643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.828 MB LDB: TIME 3395.05 LOAD: AVG 0.118977 MAX 0.164643 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.938 MB LDB: TIME 3395.05 LOAD: AVG 0.118977 MAX 0.164643 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.938 MB LDB: ============== END OF LOAD BALANCING =============== 3395.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3395.06 PRESSURE: 1225000 64.0267 -35.3087 70.8099 -35.3085 -66.0884 -9.14441 70.8085 -9.14489 93.6637 GPRESSURE: 1225000 74.5142 -100.017 37.7973 -1.7231 -53.612 -31.8778 54.1815 -48.8958 167.964 PRESSAVG: 1225000 -24.8771 22.71 10.1548 22.71 1.76889 -3.834 10.1548 -3.83409 21.8168 GPRESSAVG: 1225000 -24.9011 22.5443 9.99162 22.7724 2.0666 -3.84419 9.88656 -4.24595 21.6208 TIMING: 1225000 CPU: 3393.33, 0.00257288/step Wall: 3393.33, 0.00257288/step, 2.69795 hours remaining, 207.828125 MB of memory in use. ENERGY: 1225000 598.8565 1737.3042 1747.2893 86.5877 -212281.9876 18392.6950 0.0000 0.0000 34094.9554 -155624.2996 295.6891 -189719.2550 -155528.5764 298.6698 30.5340 62.9554 563885.6561 -0.4305 -0.4046 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1225000 WRITING VELOCITIES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1225000 WRITING COORDINATES TO RESTART FILE AT STEP 1225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1226000 -41.7202 -58.5493 162.25 -58.5507 51.4059 56.0188 162.251 56.0194 106.653 GPRESSURE: 1226000 -8.88547 44.9285 75.2444 -25.6171 130.057 -20.8137 186.163 26.1966 100.294 PRESSAVG: 1226000 16.5768 4.38712 -9.05131 4.38713 -18.2328 -28.582 -9.05125 -28.582 15.0833 GPRESSAVG: 1226000 16.5356 4.28199 -9.08859 4.75375 -18.2615 -28.785 -8.80994 -28.552 14.9656 TIMING: 1226000 CPU: 3395.93, 0.00259881/step Wall: 3395.93, 0.00259881/step, 2.72442 hours remaining, 207.828125 MB of memory in use. ENERGY: 1226000 579.1504 1792.9905 1736.4335 102.0191 -212689.5634 18561.4253 0.0000 0.0000 34308.7770 -155608.7676 297.5435 -189917.5446 -155522.2115 298.2269 38.7797 73.8219 562896.5114 4.4757 4.4132 PRESSURE: 1227000 45.9494 -46.0921 -10.9932 -46.0936 54.455 39.0794 -10.9922 39.0787 -14.3146 GPRESSURE: 1227000 96.7612 -5.63901 -43.2312 -6.00191 76.2934 32.03 -12.1177 88.1737 7.66626 PRESSAVG: 1227000 15.8334 -21.1433 -20.7083 -21.1433 -11.4855 6.57799 -20.7083 6.578 -5.92286 GPRESSAVG: 1227000 15.8635 -21.3519 -20.175 -20.6781 -11.6047 7.14748 -21.0382 6.60194 -5.61366 TIMING: 1227000 CPU: 3398.5, 0.00256365/step Wall: 3398.5, 0.00256365/step, 2.68685 hours remaining, 207.828125 MB of memory in use. ENERGY: 1227000 594.6840 1820.2095 1731.1524 92.9805 -212367.2633 18233.0648 0.0000 0.0000 34444.7140 -155450.4582 298.7224 -189895.1721 -155350.5038 298.6365 28.6966 60.2403 560513.2813 -0.5250 -0.4516 PRESSURE: 1228000 26.4429 -55.6226 15.6319 -55.6231 -273.742 54.7624 15.632 54.762 86.1918 GPRESSURE: 1228000 79.4494 -45.1662 -36.391 -4.00836 -208.071 -7.23752 -11.1151 100.535 72.1856 PRESSAVG: 1228000 18.1719 -9.35296 -15.7258 -9.35293 -19.6429 0.470645 -15.7259 0.470674 3.43675 GPRESSAVG: 1228000 18.1472 -9.15103 -16.2918 -9.99341 -19.6902 0.00173678 -15.2459 0.330845 3.32964 TIMING: 1228000 CPU: 3401.06, 0.00256402/step Wall: 3401.06, 0.00256402/step, 2.68653 hours remaining, 207.828125 MB of memory in use. ENERGY: 1228000 594.4487 1801.5795 1749.2084 108.6517 -212515.0925 18335.6855 0.0000 0.0000 34439.4712 -155486.0474 298.6770 -189925.5187 -155389.6695 299.0562 -53.7023 -18.8120 561873.2723 0.6552 0.5955 LDB: ============= START OF LOAD BALANCING ============== 3405.09 LDB: ============== END OF LOAD BALANCING =============== 3405.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3405.09 LDB: ============= START OF LOAD BALANCING ============== 3405.35 LDB: Largest compute 5842 load 0.022243 is 18.7% of average load 0.118977 LDB: Average compute 0.001353 is 1.1% of average load 0.118977 LDB: TIME 3405.35 LOAD: AVG 0.118977 MAX 0.164008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.395 MB LDB: TIME 3405.35 LOAD: AVG 0.118977 MAX 0.164008 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.598 MB LDB: TIME 3405.35 LOAD: AVG 0.118977 MAX 0.164008 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.598 MB LDB: ============== END OF LOAD BALANCING =============== 3405.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3405.36 PRESSURE: 1229000 10.8646 -1.08498 -92.7914 -1.08447 -125.768 -74.0975 -92.7911 -74.0997 -5.15055 GPRESSURE: 1229000 42.355 -32.9416 -88.4687 -10.7216 -52.5322 -43.417 -78.4474 -95.1835 -9.16079 PRESSAVG: 1229000 18.8755 -15.5599 -4.15743 -15.5599 -11.2172 -10.732 -4.15742 -10.7319 2.30331 GPRESSAVG: 1229000 19.0442 -15.7319 -3.80089 -15.354 -11.2073 -11.1559 -4.56438 -10.4123 2.14573 TIMING: 1229000 CPU: 3403.63, 0.00257364/step Wall: 3403.63, 0.00257364/step, 2.69589 hours remaining, 209.621094 MB of memory in use. ENERGY: 1229000 607.2841 1700.6173 1770.1037 100.0345 -212183.9102 18039.2187 0.0000 0.0000 34402.3595 -155564.2924 298.3551 -189966.6519 -155468.4109 299.0104 -40.0180 -6.4460 560688.5296 3.3205 3.3275 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: 1230000 -60.7124 60.8743 230.273 60.8753 -117.071 -18.5778 230.272 -18.5782 17.8364 GPRESSURE: 1230000 -119.022 20.317 223.426 -16.5015 -15.4113 -32.4097 229.874 -16.9563 84.8652 PRESSAVG: 1230000 3.43864 7.52261 -14.9103 7.52266 11.1394 1.22804 -14.9102 1.22804 -11.0627 GPRESSAVG: 1230000 3.63671 7.49519 -14.8078 7.74273 11.1923 1.38514 -14.7059 0.963819 -11.1748 TIMING: 1230000 CPU: 3406.22, 0.00258455/step Wall: 3406.22, 0.00258455/step, 2.7066 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: 1230000 588.8880 1820.8808 1728.4165 104.2812 -212193.3041 18156.8224 0.0000 0.0000 34698.6196 -155095.3956 300.9244 -189794.0152 -155004.1784 299.8886 -53.3158 -16.5228 561433.3151 1.1718 1.2181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1230000 PRESSURE: 1231000 -89.7477 235.77 -45.0844 235.771 -8.3699 -274.264 -45.0847 -274.264 52.3586 GPRESSURE: 1231000 -55.5412 128.95 -67.2627 190.368 47.1682 -261 -118.969 -268.985 79.0183 PRESSAVG: 1231000 -18.218 2.11924 -32.3996 2.11922 16.848 -13.9082 -32.3996 -13.9082 15.8066 GPRESSAVG: 1231000 -18.3087 2.44738 -32.2889 1.89172 16.9608 -14.0121 -32.1796 -13.5763 15.8238 TIMING: 1231000 CPU: 3408.79, 0.00257067/step Wall: 3408.79, 0.00257067/step, 2.69135 hours remaining, 209.621094 MB of memory in use. ENERGY: 1231000 582.9217 1835.3603 1758.2802 107.9305 -211858.5049 18171.9949 0.0000 0.0000 34521.5817 -154880.4357 299.3891 -189402.0173 -154781.8002 300.4144 -15.2530 23.5484 562747.7669 4.8122 4.8253 PRESSURE: 1232000 57.1609 -174.964 -30.8313 -174.963 283.475 -179.746 -30.8313 -179.746 -147.851 GPRESSURE: 1232000 41.374 -189.933 -2.18261 -153.466 320.552 -213.115 -12.2994 -175.687 -68.67 PRESSAVG: 1232000 10.7462 3.01266 10.4779 3.01265 11.5732 -23.5351 10.4779 -23.5351 -22.3262 GPRESSAVG: 1232000 10.8461 3.08908 10.4234 2.9765 11.79 -23.6013 10.6799 -23.2797 -22.2184 TIMING: 1232000 CPU: 3411.35, 0.00256162/step Wall: 3411.35, 0.00256162/step, 2.68116 hours remaining, 209.621094 MB of memory in use. ENERGY: 1232000 583.3687 1799.4254 1758.3885 96.7061 -211839.8339 18130.3913 0.0000 0.0000 34773.0486 -154698.5052 301.5699 -189471.5538 -154608.2193 300.4968 64.2613 97.7518 560964.5715 -0.0023 0.1392 LDB: ============= START OF LOAD BALANCING ============== 3415.38 LDB: ============== END OF LOAD BALANCING =============== 3415.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3415.38 LDB: ============= START OF LOAD BALANCING ============== 3415.64 LDB: Largest compute 5842 load 0.022735 is 19.1% of average load 0.119067 LDB: Average compute 0.001354 is 1.1% of average load 0.119067 LDB: TIME 3415.64 LOAD: AVG 0.119067 MAX 0.164131 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.457 MB LDB: TIME 3415.64 LOAD: AVG 0.119067 MAX 0.164131 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.48 MB LDB: TIME 3415.64 LOAD: AVG 0.119067 MAX 0.164131 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.48 MB LDB: ============== END OF LOAD BALANCING =============== 3415.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3415.65 PRESSURE: 1233000 -273.449 -147.631 -162.949 -147.631 -148.206 66.6435 -162.948 66.6419 -124.686 GPRESSURE: 1233000 -228.946 -94.3438 -181.991 -164.668 -105.08 0.426236 -172.394 107.059 -113.687 PRESSAVG: 1233000 -1.29673 -25.5356 -5.49374 -25.5356 19.773 5.50492 -5.49372 5.50491 -20.3398 GPRESSAVG: 1233000 -1.2611 -25.9266 -5.53217 -25.3059 19.4879 5.61837 -5.8782 5.10743 -20.0764 TIMING: 1233000 CPU: 3413.93, 0.00258213/step Wall: 3413.93, 0.00258213/step, 2.70191 hours remaining, 210.390625 MB of memory in use. ENERGY: 1233000 604.4698 1851.4758 1730.2842 106.8427 -212163.2966 18067.4424 0.0000 0.0000 34467.0052 -155335.7765 298.9157 -189802.7817 -155236.3359 300.2015 -182.1139 -149.2376 561851.3766 -0.6212 -0.6165 PRESSURE: 1234000 -170.091 125.043 -45.9161 125.043 -33.5963 -42.8807 -45.9156 -42.8788 25.8551 GPRESSURE: 1234000 -121.903 112.372 77.0071 195.402 -14.6518 -119.127 -157.431 -14.3773 59.6953 PRESSAVG: 1234000 26.5255 7.23377 -24.3014 7.23381 8.56575 9.47775 -24.3013 9.47779 -8.57287 GPRESSAVG: 1234000 26.309 7.35545 -24.1461 7.53796 8.60881 9.40237 -24.1741 9.70072 -8.28391 TIMING: 1234000 CPU: 3416.5, 0.00256578/step Wall: 3416.5, 0.00256578/step, 2.68409 hours remaining, 210.589844 MB of memory in use. ENERGY: 1234000 611.7506 1821.6684 1749.2757 102.1070 -212135.3249 18155.6755 0.0000 0.0000 34419.5064 -155275.3413 298.5038 -189694.8477 -155172.0577 299.4468 -59.2774 -25.6197 561663.7425 8.8395 8.8780 PRESSURE: 1235000 2.52964 -25.9959 35.0005 -25.9959 -194.975 -128.287 35.0013 -128.287 -188.943 GPRESSURE: 1235000 25.3331 -62.8829 121.419 -3.54162 -167.087 -183.515 44.2148 -152.349 -149.678 PRESSAVG: 1235000 -1.16489 -6.30003 -18.6226 -6.30003 -0.700176 -9.93518 -18.6226 -9.93523 9.39746 GPRESSAVG: 1235000 -0.89629 -6.18581 -18.6969 -6.73041 -0.685373 -9.94409 -18.3665 -10.0355 9.16968 TIMING: 1235000 CPU: 3419.06, 0.00256389/step Wall: 3419.06, 0.00256389/step, 2.6814 hours remaining, 210.589844 MB of memory in use. ENERGY: 1235000 560.4009 1759.5344 1743.1070 102.9641 -211834.4787 17972.6360 0.0000 0.0000 34632.7769 -155063.0592 300.3534 -189695.8361 -154963.4096 299.5708 -127.1293 -97.1440 563104.0908 2.5108 2.5293 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 -59.0458 182.148 -66.6177 182.147 32.921 -84.1839 -66.6172 -84.1841 -95.9654 GPRESSURE: 1236000 -24.321 189.34 -75.4721 59.5029 32.936 -135.919 -57.0049 4.6525 -31.3826 PRESSAVG: 1236000 9.66592 42.3995 -1.72815 42.3995 3.94589 2.31697 -1.72817 2.317 4.10505 GPRESSAVG: 1236000 9.68255 41.999 -2.04333 43.0428 4.08786 2.57154 -1.54315 2.23984 3.8092 TIMING: 1236000 CPU: 3422.02, 0.00295328/step Wall: 3422.02, 0.00295328/step, 3.08782 hours remaining, 210.714844 MB of memory in use. ENERGY: 1236000 611.9002 1734.2493 1752.4441 101.9757 -211994.6856 18114.9975 0.0000 0.0000 34651.2901 -155027.8286 300.5140 -189679.1187 -154929.5883 300.2911 -40.6967 -7.5892 561159.8329 5.9056 5.8599 LDB: ============= START OF LOAD BALANCING ============== 3426.04 LDB: ============== END OF LOAD BALANCING =============== 3426.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3426.04 LDB: ============= START OF LOAD BALANCING ============== 3426.3 LDB: Largest compute 5842 load 0.022981 is 19.3% of average load 0.119010 LDB: Average compute 0.001350 is 1.1% of average load 0.119010 LDB: TIME 3426.31 LOAD: AVG 0.11901 MAX 0.163302 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.547 MB LDB: TIME 3426.31 LOAD: AVG 0.11901 MAX 0.163302 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: TIME 3426.31 LOAD: AVG 0.11901 MAX 0.163302 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: ============== END OF LOAD BALANCING =============== 3426.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3426.31 PRESSURE: 1237000 -259.518 74.8268 -48.3823 74.8278 -31.1848 -153.8 -48.3826 -153.8 -136.123 GPRESSURE: 1237000 -180.692 119.931 -49.5966 36.5029 -21.1247 -57.1876 -15.5527 -145.027 -137.444 PRESSAVG: 1237000 30.7838 1.14788 -15.0662 1.14787 -5.09578 -32.9619 -15.0661 -32.9619 -29.0435 GPRESSAVG: 1237000 30.6541 1.79021 -14.8859 0.661606 -4.96954 -33.259 -15.3797 -32.6352 -29.073 TIMING: 1237000 CPU: 3424.59, 0.00257501/step Wall: 3424.59, 0.00257501/step, 2.6916 hours remaining, 208.394531 MB of memory in use. ENERGY: 1237000 622.3434 1760.0419 1760.6030 101.9699 -212203.5634 18022.1556 0.0000 0.0000 34771.1845 -155165.2651 301.5537 -189936.4496 -155071.5564 299.6414 -142.2754 -113.0868 560952.4440 -1.1185 -1.1295 PRESSURE: 1238000 -14.4177 175.892 -103.124 175.892 -16.4228 -11.8928 -103.124 -11.8916 -395.278 GPRESSURE: 1238000 -27.526 172.825 -36.4072 150.807 42.2377 -72.7577 -120.308 30.6728 -335.205 PRESSAVG: 1238000 12.2126 5.40412 -22.2793 5.40411 -0.361337 12.9555 -22.2793 12.9556 -0.847585 GPRESSAVG: 1238000 12.0795 5.28408 -22.4171 5.61591 -0.319817 12.6036 -22.1774 13.1699 -0.763942 TIMING: 1238000 CPU: 3427.15, 0.00256226/step Wall: 3427.15, 0.00256226/step, 2.67756 hours remaining, 208.394531 MB of memory in use. ENERGY: 1238000 605.2662 1767.4696 1734.0197 109.4797 -212010.2473 17966.0065 0.0000 0.0000 34526.5034 -155301.5022 299.4317 -189828.0056 -155213.8513 299.5842 -142.0396 -106.8312 562440.4032 3.6679 3.6653 PRESSURE: 1239000 -1.29898 -69.5255 3.40124 -69.5262 -247.587 -44.2731 3.40102 -44.2734 145.094 GPRESSURE: 1239000 32.401 -59.8769 -50.5523 -43.15 -249.862 -65.5623 86.5626 73.6665 221.913 PRESSAVG: 1239000 41.0937 -4.51673 9.24275 -4.51667 -21.1159 24.7219 9.24274 24.7219 0.13525 GPRESSAVG: 1239000 41.1117 -4.69705 9.43865 -4.68699 -21.4926 25.1272 9.01982 24.4393 0.25824 TIMING: 1239000 CPU: 3429.72, 0.00256181/step Wall: 3429.72, 0.00256181/step, 2.67638 hours remaining, 208.394531 MB of memory in use. ENERGY: 1239000 601.4046 1802.5557 1738.9456 114.3843 -212551.5948 18351.1526 0.0000 0.0000 34346.6326 -155596.5194 297.8718 -189943.1520 -155502.8397 299.0114 -34.5973 1.4842 563253.5760 6.7044 6.6258 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 PRESSURE: 1240000 -162.112 -113.803 -59.3046 -113.804 122.334 55.8574 -59.3036 55.8573 -108.485 GPRESSURE: 1240000 -102.215 -97.1413 -11.2314 -130.605 107.914 47.7819 -93.1415 38.9077 -54.7916 PRESSAVG: 1240000 -11.9993 8.98027 31.8631 8.98024 9.83033 -21.2228 31.8631 -21.2228 25.5724 GPRESSAVG: 1240000 -11.9771 9.31935 31.6563 9.17038 9.69753 -21.6683 32.172 -20.8673 25.6484 TIMING: 1240000 CPU: 3432.4, 0.00268474/step Wall: 3432.4, 0.00268474/step, 2.80406 hours remaining, 208.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1240000 654.1311 1784.3350 1720.2899 95.9232 -212319.4849 18383.7609 0.0000 0.0000 34480.2155 -155200.8293 299.0303 -189681.0448 -155105.4585 299.1706 -49.4213 -16.3642 562447.2494 7.8011 7.7896 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1240000 LDB: ============= START OF LOAD BALANCING ============== 3436.46 LDB: ============== END OF LOAD BALANCING =============== 3436.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3436.46 LDB: ============= START OF LOAD BALANCING ============== 3436.72 LDB: Largest compute 5842 load 0.022611 is 19.0% of average load 0.118986 LDB: Average compute 0.001357 is 1.1% of average load 0.118986 LDB: TIME 3436.72 LOAD: AVG 0.118986 MAX 0.163252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 3436.72 LOAD: AVG 0.118986 MAX 0.163252 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: TIME 3436.72 LOAD: AVG 0.118986 MAX 0.163252 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: ============== END OF LOAD BALANCING =============== 3436.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3436.73 PRESSURE: 1241000 47.3376 -143.658 -86.4933 -143.659 105.347 -92.9743 -86.4934 -92.9755 82.1108 GPRESSURE: 1241000 90.6569 -108.101 -34.086 -110.003 153.148 -201.264 -93.0864 16.8701 87.8468 PRESSAVG: 1241000 -5.47644 -10.5698 -15.1274 -10.5698 6.51241 7.24892 -15.1274 7.2489 1.69397 GPRESSAVG: 1241000 -5.47436 -10.6893 -15.0366 -10.7165 6.73862 7.74003 -15.1481 6.70367 1.32305 TIMING: 1241000 CPU: 3435.01, 0.00261014/step Wall: 3435.01, 0.00261014/step, 2.72542 hours remaining, 208.460938 MB of memory in use. ENERGY: 1241000 555.1847 1792.8162 1724.9572 98.6393 -211822.7258 18173.3065 0.0000 0.0000 34504.7822 -154973.0397 299.2434 -189477.8219 -154881.2999 300.0617 78.2652 110.5507 562131.0734 0.9100 0.8624 PRESSURE: 1242000 184.366 7.7327 48.1591 7.73158 147.008 -167.664 48.1597 -167.664 27.2181 GPRESSURE: 1242000 184.224 -23.6922 58.9167 9.21396 224.782 -67.0594 23.6291 -155.067 52.9006 PRESSAVG: 1242000 7.07109 15.2864 6.26439 15.2864 -14.5899 -20.1499 6.26439 -20.1498 0.0351456 GPRESSAVG: 1242000 6.99815 15.0375 6.03074 14.9928 -14.7099 -20.2283 6.71296 -19.9125 0.294551 TIMING: 1242000 CPU: 3437.57, 0.00255856/step Wall: 3437.57, 0.00255855/step, 2.67085 hours remaining, 208.460938 MB of memory in use. ENERGY: 1242000 615.0927 1787.3488 1716.6198 115.9534 -212589.0833 18433.3464 0.0000 0.0000 34507.9891 -155412.7331 299.2712 -189920.7221 -155314.9066 299.7249 119.5308 153.9686 562486.7277 -2.4946 -2.4724 PRESSURE: 1243000 82.9147 -63.6563 79.9619 -63.6565 329.84 -43.6593 79.9625 -43.6597 41.6312 GPRESSURE: 1243000 172.364 -16.5874 111.578 -3.44841 322.725 -54.6404 45.3272 0.449589 56.8866 PRESSAVG: 1243000 -8.7848 19.5375 8.82831 19.5375 -13.1053 -8.5979 8.82832 -8.5979 14.847 GPRESSAVG: 1243000 -8.68588 19.6829 9.05166 20.2947 -13.0869 -8.40452 8.76932 -8.62538 14.7797 TIMING: 1243000 CPU: 3440.12, 0.00255387/step Wall: 3440.12, 0.00255387/step, 2.66525 hours remaining, 208.460938 MB of memory in use. ENERGY: 1243000 540.8921 1819.3805 1732.2478 107.6515 -212439.2696 18417.0583 0.0000 0.0000 34553.4833 -155268.5561 299.6657 -189822.0394 -155160.7895 299.3451 151.4619 183.9918 561702.5173 -2.3477 -2.3310 PRESSURE: 1244000 33.1197 201.158 10.327 201.157 -180.709 159.225 10.3277 159.225 -122.255 GPRESSURE: 1244000 62.1049 135.33 12.0318 199.646 -97.2436 107.897 11.2838 155.622 -143.05 PRESSAVG: 1244000 -8.52262 32.2566 13.56 32.2566 -5.45861 -36.4175 13.56 -36.4175 19.6867 GPRESSAVG: 1244000 -8.57789 32.0392 13.5968 31.9447 -5.47813 -36.695 13.5401 -36.2877 19.6345 TIMING: 1244000 CPU: 3442.68, 0.00255598/step Wall: 3442.68, 0.00255598/step, 2.66674 hours remaining, 208.460938 MB of memory in use. ENERGY: 1244000 580.4732 1802.5033 1761.0004 102.9092 -212223.1723 18186.9363 0.0000 0.0000 34763.6227 -155025.7272 301.4882 -189789.3499 -154938.6629 299.7088 -89.9480 -59.3963 562786.6659 1.9018 1.8595 LDB: ============= START OF LOAD BALANCING ============== 3446.71 LDB: ============== END OF LOAD BALANCING =============== 3446.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3446.71 LDB: ============= START OF LOAD BALANCING ============== 3446.96 LDB: Largest compute 5842 load 0.022662 is 19.0% of average load 0.119022 LDB: Average compute 0.001354 is 1.1% of average load 0.119022 LDB: TIME 3446.97 LOAD: AVG 0.119022 MAX 0.16586 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.453 MB LDB: TIME 3446.97 LOAD: AVG 0.119022 MAX 0.16586 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: TIME 3446.97 LOAD: AVG 0.119022 MAX 0.16586 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: ============== END OF LOAD BALANCING =============== 3446.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3446.97 PRESSURE: 1245000 -29.7511 -129.503 24.108 -129.503 146.689 27.3579 24.1075 27.3565 56.8989 GPRESSURE: 1245000 31.1946 -75.4725 -63.7624 -90.248 163.581 -28.2486 49.5458 20.8499 82.6878 PRESSAVG: 1245000 18.2275 4.7045 4.54054 4.70449 -12.582 25.0593 4.54058 25.0593 -5.50685 GPRESSAVG: 1245000 18.2038 5.17755 4.48213 5.04789 -12.846 25.1992 4.5156 24.6367 -5.47318 TIMING: 1245000 CPU: 3445.26, 0.00257874/step Wall: 3445.26, 0.00257874/step, 2.68977 hours remaining, 209.167969 MB of memory in use. ENERGY: 1245000 626.4198 1830.0390 1730.1087 103.1189 -212346.5525 18426.2159 0.0000 0.0000 34324.3983 -155306.2520 297.6790 -189630.6502 -155214.4850 299.1161 57.9457 92.4879 561581.7408 0.0462 -0.0385 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 54.4061 19.3573 93.3183 19.3567 93.4081 -34.5052 93.3182 -34.5052 71.9576 GPRESSURE: 1246000 118.456 -13.06 85.403 103.168 93.4568 -67.5674 94.0779 -16.3989 97.2591 PRESSAVG: 1246000 27.8485 -25.0441 -14.8268 -25.0441 -19.2659 -7.13449 -14.8268 -7.1345 4.82391 GPRESSAVG: 1246000 27.575 -25.3626 -14.9014 -24.5042 -19.2287 -6.97429 -14.8111 -6.87387 4.9009 TIMING: 1246000 CPU: 3447.95, 0.00269574/step Wall: 3447.95, 0.00269574/step, 2.81106 hours remaining, 209.371094 MB of memory in use. ENERGY: 1246000 593.1991 1785.1686 1724.5439 103.9473 -212330.5955 18434.0454 0.0000 0.0000 34438.5632 -155251.1280 298.6691 -189689.6912 -155155.2751 299.0736 73.2573 103.0573 563147.4784 4.4688 4.4157 PRESSURE: 1247000 -131.118 -146.641 185.067 -146.641 53.188 -270.588 185.067 -270.589 -108.36 GPRESSURE: 1247000 -112.261 -102.858 102.244 -195.991 82.0632 -160.408 211.388 -344.564 -64.5957 PRESSAVG: 1247000 4.23006 -10.4099 11.3288 -10.4099 17.0066 -7.86137 11.3288 -7.86137 -20.8612 GPRESSAVG: 1247000 4.13868 -10.18 11.4315 -10.8566 17.2121 -7.7272 11.2856 -7.69592 -20.8538 TIMING: 1247000 CPU: 3450.52, 0.00256723/step Wall: 3450.52, 0.00256723/step, 2.67634 hours remaining, 209.371094 MB of memory in use. ENERGY: 1247000 605.3706 1829.5580 1725.5687 97.6625 -212115.8297 18185.0163 0.0000 0.0000 34687.2904 -154985.3632 300.8262 -189672.6536 -154890.9835 300.0785 -62.0964 -31.5979 562367.3192 0.1251 0.1656 PRESSURE: 1248000 -196.981 -129.115 57.785 -129.114 184.979 -88.0671 57.7851 -88.0669 31.5534 GPRESSURE: 1248000 -151.312 -171.648 124.162 -23.1603 163.93 -45.3595 -46.1515 -125.164 107.452 PRESSAVG: 1248000 0.698851 19.7484 1.98445 19.7485 21.8822 -28.089 1.9845 -28.089 -16.4238 GPRESSAVG: 1248000 1.00757 19.8487 2.08527 19.654 21.7772 -28.6186 1.71161 -28.2393 -16.3284 TIMING: 1248000 CPU: 3453.09, 0.00256464/step Wall: 3453.09, 0.00256464/step, 2.67292 hours remaining, 209.371094 MB of memory in use. ENERGY: 1248000 567.9936 1805.0201 1714.1661 92.9921 -211951.7665 18108.2597 0.0000 0.0000 34772.8520 -154890.4829 301.5682 -189663.3349 -154796.5694 300.9524 6.5171 40.0231 562159.0736 2.0524 2.1521 LDB: ============= START OF LOAD BALANCING ============== 3457.11 LDB: ============== END OF LOAD BALANCING =============== 3457.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3457.11 LDB: ============= START OF LOAD BALANCING ============== 3457.37 LDB: Largest compute 5842 load 0.022220 is 18.7% of average load 0.119002 LDB: Average compute 0.001347 is 1.1% of average load 0.119002 LDB: TIME 3457.37 LOAD: AVG 0.119002 MAX 0.16398 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.27 MB LDB: TIME 3457.37 LOAD: AVG 0.119002 MAX 0.16398 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.34 MB LDB: TIME 3457.37 LOAD: AVG 0.119002 MAX 0.16398 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.34 MB LDB: ============== END OF LOAD BALANCING =============== 3457.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3457.38 PRESSURE: 1249000 -130.828 170.177 84.165 170.177 -223.924 36.8847 84.1658 36.8843 -343.921 GPRESSURE: 1249000 -77.492 150.131 135.275 245.947 -244.41 40.9747 -16.4565 37.121 -284.997 PRESSAVG: 1249000 -10.1612 -20.8845 -3.13077 -20.8845 1.41361 -16.0911 -3.13076 -16.0911 -6.41643 GPRESSAVG: 1249000 -10.139 -20.8446 -3.41813 -20.8383 1.44997 -15.6348 -2.70741 -16.0068 -6.61585 TIMING: 1249000 CPU: 3455.66, 0.00257696/step Wall: 3455.66, 0.00257696/step, 2.68505 hours remaining, 211.164062 MB of memory in use. ENERGY: 1249000 632.9034 1828.0347 1735.9430 88.2346 -211858.8922 17868.4994 0.0000 0.0000 34852.9694 -154852.3077 302.2630 -189705.2771 -154762.9955 300.6624 -232.8912 -202.2998 562917.2337 -5.0547 -5.1016 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1250000 WRITING COORDINATES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1250000 -102.397 109.124 147.497 109.124 -50.364 117.148 147.496 117.15 -223.469 GPRESSURE: 1250000 -84.8656 154.967 170.193 64.0893 -11.756 67.4354 136.774 138.995 -189.625 PRESSAVG: 1250000 14.7245 21.2042 10.4813 21.2042 5.64104 19.7437 10.4812 19.7437 -7.63949 GPRESSAVG: 1250000 14.4841 21.4678 10.5206 20.8256 5.68959 19.734 10.6263 19.92 -7.2605 TIMING: 1250000 CPU: 3458.79, 0.00312566/step Wall: 3458.79, 0.00312566/step, 3.2559 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: 1250000 674.0267 1730.8081 1752.7563 91.2110 -212254.8475 18358.5753 0.0000 0.0000 34316.2942 -155331.1759 297.6087 -189647.4701 -155231.1155 300.5561 -125.4100 -95.4154 561645.3692 4.2420 4.3044 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1250000 WRITING VELOCITIES TO RESTART FILE AT STEP 1250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1251000 288.204 80.7161 87.3407 80.716 401.833 1.17691 87.3396 1.17638 -97.5791 GPRESSURE: 1251000 307.598 61.9583 34.6854 85.9668 424.449 -48.9289 113.28 19.2723 -47.3943 PRESSAVG: 1251000 -13.9723 -9.03199 0.728835 -9.03199 33.5243 -11.2555 0.728822 -11.2554 -16.1059 GPRESSAVG: 1251000 -13.8952 -9.13668 0.578541 -8.88939 33.5656 -11.329 0.714445 -11.7507 -16.2073 TIMING: 1251000 CPU: 3461.52, 0.00273011/step Wall: 3461.52, 0.00273011/step, 2.84311 hours remaining, 211.492188 MB of memory in use. ENERGY: 1251000 584.2299 1775.2113 1765.0054 102.1063 -212476.8855 18520.9371 0.0000 0.0000 34573.3579 -155156.0376 299.8381 -189729.3955 -155061.4989 299.2692 197.4861 228.2175 562002.7881 1.1487 1.1544 PRESSURE: 1252000 -271.051 -35.1911 -12.3903 -35.1923 -56.36 -175.614 -12.3904 -175.617 -150.51 GPRESSURE: 1252000 -196.372 -24.5235 -43.5044 -124.179 -33.3484 -244.509 -7.28768 -103 -130.887 PRESSAVG: 1252000 11.6638 15.917 -28.2135 15.9171 -7.44557 1.07033 -28.2135 1.07028 7.12533 GPRESSAVG: 1252000 11.6531 15.8887 -27.651 15.9958 -7.55837 1.38112 -28.408 1.33108 7.34021 TIMING: 1252000 CPU: 3464.08, 0.00256072/step Wall: 3464.08, 0.00256072/step, 2.666 hours remaining, 211.492188 MB of memory in use. ENERGY: 1252000 594.5952 1755.7216 1754.7129 102.0974 -212105.6174 18037.8117 0.0000 0.0000 34438.7355 -155421.9430 298.6706 -189860.6785 -155338.5293 298.9146 -159.3071 -120.2026 562285.4600 3.7812 3.8117 LDB: ============= START OF LOAD BALANCING ============== 3468.1 LDB: ============== END OF LOAD BALANCING =============== 3468.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3468.11 LDB: ============= START OF LOAD BALANCING ============== 3468.36 LDB: Largest compute 5842 load 0.022231 is 18.7% of average load 0.119019 LDB: Average compute 0.001351 is 1.1% of average load 0.119019 LDB: TIME 3468.37 LOAD: AVG 0.119019 MAX 0.164326 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 3468.37 LOAD: AVG 0.119019 MAX 0.164326 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 3468.37 LOAD: AVG 0.119019 MAX 0.164326 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: ============== END OF LOAD BALANCING =============== 3468.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3468.37 PRESSURE: 1253000 152.787 56.4308 -28.5636 56.4306 318.011 15.6774 -28.5634 15.6774 -10.5097 GPRESSURE: 1253000 199.068 30.2237 -24.5406 124.601 349.392 -4.49357 -26.8066 72.7855 8.65006 PRESSAVG: 1253000 -38.9314 8.33534 -6.76012 8.33538 4.81862 10.9464 -6.76011 10.9465 34.7943 GPRESSAVG: 1253000 -38.9989 8.16844 -6.77239 8.67099 5.052 11.0077 -7.01861 10.965 34.6654 TIMING: 1253000 CPU: 3466.66, 0.00257857/step Wall: 3466.66, 0.00257857/step, 2.68386 hours remaining, 209.371094 MB of memory in use. ENERGY: 1253000 554.0337 1755.8430 1727.0727 106.3300 -212457.1781 18409.3484 0.0000 0.0000 34501.4310 -155403.1193 299.2143 -189904.5502 -155305.2679 298.9661 153.4293 185.7031 561314.3216 0.2271 0.2395 PRESSURE: 1254000 -48.6171 -27.7019 -93.5667 -27.7023 -38.8288 -141.694 -93.5665 -141.694 26.7931 GPRESSURE: 1254000 -27.7735 -22.1729 -12.5313 -14.9588 -56.4554 -122.776 -23.8855 -111.634 123.92 PRESSAVG: 1254000 21.0806 12.8764 -28.897 12.8764 -15.8433 4.10731 -28.897 4.10731 16.5549 GPRESSAVG: 1254000 21.0299 13.1577 -28.9176 12.2041 -15.9672 4.21662 -28.4697 4.08938 16.5051 TIMING: 1254000 CPU: 3469.22, 0.00255877/step Wall: 3469.22, 0.00255878/step, 2.66255 hours remaining, 209.371094 MB of memory in use. ENERGY: 1254000 624.9693 1841.8654 1724.7073 101.3830 -212557.2640 18449.4885 0.0000 0.0000 34523.4525 -155291.3981 299.4053 -189814.8505 -155197.6097 299.1484 -20.2176 13.2305 562057.3910 7.2641 7.1893 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1255000 WRITING COORDINATES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1255000 169.509 11.0098 -94.544 11.0108 9.02497 -37.0071 -94.5439 -37.0093 -99.4507 GPRESSURE: 1255000 238.336 23.0305 -117.285 -30.5978 24.8662 -133.708 -49.0626 77.3653 -93.7802 PRESSAVG: 1255000 4.16905 8.67572 -8.12193 8.6757 13.7267 -13.5638 -8.12189 -13.5638 -33.0623 GPRESSAVG: 1255000 4.16894 9.11624 -7.91296 8.76283 13.6885 -13.6542 -8.1524 -13.7879 -32.7683 TIMING: 1255000 CPU: 3471.81, 0.00259513/step Wall: 3471.81, 0.00259513/step, 2.69966 hours remaining, 209.496094 MB of memory in use. ENERGY: 1255000 600.3709 1782.0667 1741.1540 99.4827 -212602.5977 18381.9801 0.0000 0.0000 34425.8216 -155571.7217 298.5586 -189997.5434 -155477.9802 299.2559 26.3610 56.4741 560988.4778 -5.0555 -4.9703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1255000 PRESSURE: 1256000 -81.0118 -31.387 28.8038 -31.386 -70.9954 -25.3844 28.8041 -25.3841 129.329 GPRESSURE: 1256000 -88.7228 -53.8123 41.657 -80.1116 44.6254 -8.80713 15.5973 -115.793 114.591 PRESSAVG: 1256000 -6.03614 4.89146 21.0079 4.89148 33.3628 -34.8349 21.0079 -34.8349 -11.743 GPRESSAVG: 1256000 -5.99154 3.95353 20.7416 5.38665 33.2262 -34.6963 21.0523 -34.68 -11.6716 TIMING: 1256000 CPU: 3474.37, 0.00255948/step Wall: 3474.37, 0.00255948/step, 2.66186 hours remaining, 209.496094 MB of memory in use. ENERGY: 1256000 584.1588 1749.7317 1749.5839 100.4393 -212565.7623 18305.2243 0.0000 0.0000 34656.1409 -155420.4834 300.5560 -190076.6243 -155329.5011 298.5540 -7.5592 23.4978 560371.9095 5.1946 5.1877 LDB: ============= START OF LOAD BALANCING ============== 3478.4 LDB: ============== END OF LOAD BALANCING =============== 3478.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3478.4 LDB: ============= START OF LOAD BALANCING ============== 3478.65 LDB: Largest compute 5842 load 0.022243 is 18.7% of average load 0.119033 LDB: Average compute 0.001347 is 1.1% of average load 0.119033 LDB: TIME 3478.66 LOAD: AVG 0.119033 MAX 0.163515 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.668 MB LDB: TIME 3478.66 LOAD: AVG 0.119033 MAX 0.163515 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: TIME 3478.66 LOAD: AVG 0.119033 MAX 0.163515 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.668 MB LDB: ============== END OF LOAD BALANCING =============== 3478.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3478.66 PRESSURE: 1257000 184.018 -15.6298 10.0311 -15.6298 106.941 79.6991 10.031 79.6989 110.887 GPRESSURE: 1257000 194.699 49.9099 116.532 16.192 174.908 135.162 -23.0622 79.9655 121.605 PRESSAVG: 1257000 14.8206 -10.365 -8.45612 -10.3651 -12.8465 19.7911 -8.45611 19.7911 11.1128 GPRESSAVG: 1257000 14.6513 -10.4451 -8.81504 -10.4861 -12.7438 20.205 -8.10683 19.4919 10.6859 TIMING: 1257000 CPU: 3476.94, 0.00257331/step Wall: 3476.94, 0.00257331/step, 2.67552 hours remaining, 209.109375 MB of memory in use. ENERGY: 1257000 609.7382 1828.0716 1735.8973 108.6477 -212620.6334 18444.3667 0.0000 0.0000 34556.5869 -155337.3250 299.6926 -189893.9119 -155251.1410 298.9485 133.9489 163.7372 560920.3537 4.3623 4.1978 PRESSURE: 1258000 -12.6342 -35.99 -86.4956 -35.9896 -72.142 -94.8096 -86.495 -94.8093 -89.9609 GPRESSURE: 1258000 13.1562 65.3796 -17.1427 5.7939 -59.8456 -10.0937 -99.4481 -76.739 -33.0344 PRESSAVG: 1258000 30.0448 -11.2688 -10.1407 -11.2688 -2.27149 22.7207 -10.1408 22.7207 -7.28203 GPRESSAVG: 1258000 30.159 -10.7506 -9.83692 -11.9174 -2.56636 22.3586 -10.2626 22.9421 -7.02649 TIMING: 1258000 CPU: 3479.51, 0.00256533/step Wall: 3479.51, 0.00256533/step, 2.66652 hours remaining, 209.312500 MB of memory in use. ENERGY: 1258000 620.4476 1832.9882 1755.7353 115.2252 -212264.5919 18226.9600 0.0000 0.0000 34557.8549 -155155.3807 299.7036 -189713.2356 -155061.8971 298.8433 -58.2457 -26.5746 561567.0935 6.8304 6.8554 PRESSURE: 1259000 59.1731 -28.2143 -44.3696 -28.2146 393.067 -136.151 -44.3701 -136.15 47.0696 GPRESSURE: 1259000 42.2845 6.43613 -39.6734 -49.8256 460.931 -101.936 -30.9727 -147.306 91.5792 PRESSAVG: 1259000 22.2715 6.85878 -22.9577 6.85883 -12.7726 12.5989 -22.9576 12.5989 11.8179 GPRESSAVG: 1259000 22.1937 6.1333 -22.4492 7.36878 -12.353 12.9018 -23.3034 12.6276 11.4739 TIMING: 1259000 CPU: 3482.07, 0.00255789/step Wall: 3482.07, 0.00255789/step, 2.65807 hours remaining, 209.312500 MB of memory in use. ENERGY: 1259000 592.3950 1799.8472 1741.9306 108.1737 -212534.1430 18420.2309 0.0000 0.0000 34592.9409 -155278.6246 300.0079 -189871.5655 -155179.5346 299.3121 166.4365 198.2648 560210.2380 7.1056 7.1049 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 PRESSURE: 1260000 -263.217 66.8147 -152.628 66.8153 119.763 -64.5165 -152.628 -64.5184 -141.97 GPRESSURE: 1260000 -167.488 22.5858 -107.852 10.9267 71.59 -69.7142 -218.987 -23.8297 -93.9668 PRESSAVG: 1260000 -18.8046 2.38888 -9.4756 2.38886 26.4751 -5.5857 -9.47561 -5.5857 -9.8505 GPRESSAVG: 1260000 -18.7816 2.411 -9.87064 1.70475 26.3742 -5.89795 -9.10519 -5.72711 -9.95917 TIMING: 1260000 CPU: 3484.78, 0.00271497/step Wall: 3484.78, 0.00271497/step, 2.82055 hours remaining, 209.312500 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: 1260000 617.5727 1766.5411 1775.2770 99.0436 -212407.2593 18254.6272 0.0000 0.0000 34464.7366 -155429.4611 298.8961 -189894.1977 -155333.1224 298.9808 -95.1414 -63.2881 561435.4620 -0.7266 -0.7889 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1260000 LDB: ============= START OF LOAD BALANCING ============== 3488.87 LDB: ============== END OF LOAD BALANCING =============== 3488.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3488.87 LDB: ============= START OF LOAD BALANCING ============== 3489.12 LDB: Largest compute 5842 load 0.024291 is 20.4% of average load 0.118997 LDB: Average compute 0.001338 is 1.1% of average load 0.118997 LDB: TIME 3489.13 LOAD: AVG 0.118997 MAX 0.164764 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.438 MB LDB: TIME 3489.13 LOAD: AVG 0.118997 MAX 0.164764 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: TIME 3489.13 LOAD: AVG 0.118997 MAX 0.164764 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: ============== END OF LOAD BALANCING =============== 3489.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3489.14 PRESSURE: 1261000 115.554 -19.8238 62.246 -19.8241 148.364 63.9189 62.2454 63.9199 33.5705 GPRESSURE: 1261000 102.841 -65.2346 89.3404 -62.2664 237.004 -32.0299 25.2433 170.764 52.3692 PRESSAVG: 1261000 -20.446 -14.6641 -14.4755 -14.664 13.1003 1.77756 -14.4755 1.77761 8.3482 GPRESSAVG: 1261000 -20.6241 -14.6691 -14.3319 -14.6883 13.2883 2.14309 -14.4792 1.67392 8.20017 TIMING: 1261000 CPU: 3487.42, 0.00263921/step Wall: 3487.42, 0.00263921/step, 2.74111 hours remaining, 208.503906 MB of memory in use. ENERGY: 1261000 603.6886 1757.6606 1722.8514 103.7632 -212892.4449 18638.5603 0.0000 0.0000 34425.4164 -155640.5043 298.5551 -190065.9207 -155545.0318 298.5937 99.1627 130.7379 562614.0699 0.3341 0.2881 PRESSURE: 1262000 76.3857 0.0500948 -88.4317 0.0492705 41.7149 45.2968 -88.4312 45.2974 -177.146 GPRESSURE: 1262000 100.206 -52.707 -108.069 2.28812 58.2952 56.102 -90.7808 14.457 -113.253 PRESSAVG: 1262000 20.5176 2.90311 -12.4565 2.90313 -24.1366 10.9651 -12.4566 10.9651 3.55199 GPRESSAVG: 1262000 20.424 3.15712 -12.9848 3.157 -24.3561 10.7723 -12.7486 10.9254 3.68529 TIMING: 1262000 CPU: 3489.98, 0.00256104/step Wall: 3489.98, 0.00256104/step, 2.65921 hours remaining, 208.707031 MB of memory in use. ENERGY: 1262000 586.4920 1813.8854 1753.8026 101.1746 -212589.0371 18269.4896 0.0000 0.0000 34385.2574 -155678.9356 298.2068 -190064.1930 -155586.5496 298.3035 -19.6820 15.0826 561020.8094 -0.0223 -0.0823 PRESSURE: 1263000 -217.344 -71.1508 94.978 -71.1497 71.0066 2.06517 94.9776 2.06559 41.9912 GPRESSURE: 1263000 -117.077 -64.2446 50.1759 -59.278 74.2133 22.5906 126.654 63.8699 43.786 PRESSAVG: 1263000 -12.274 5.96413 47.2896 5.9641 48.8901 -17.2451 47.2895 -17.2451 -26.0596 GPRESSAVG: 1263000 -12.4963 5.83968 47.1846 6.08258 48.9806 -17.1745 46.9233 -16.9249 -25.7808 TIMING: 1263000 CPU: 3492.55, 0.00257043/step Wall: 3492.55, 0.00257043/step, 2.66825 hours remaining, 208.707031 MB of memory in use. ENERGY: 1263000 637.2312 1811.0469 1738.2911 102.1885 -212445.5542 18258.2793 0.0000 0.0000 34602.3177 -155296.1995 300.0892 -189898.5172 -155197.9326 298.7282 -34.7820 0.3073 561053.9031 3.5188 3.5678 PRESSURE: 1264000 59.7757 -18.2296 -105.203 -18.229 37.2901 178.4 -105.203 178.398 -54.4913 GPRESSURE: 1264000 67.0515 -16.2099 -34.3766 33.6724 66.6661 128.566 -145.837 202.739 6.32147 PRESSAVG: 1264000 16.8347 -26.781 -3.71077 -26.781 -14.1162 -14.5225 -3.71078 -14.5226 -8.40093 GPRESSAVG: 1264000 16.9335 -26.6029 -3.41257 -26.785 -14.1297 -14.6033 -3.74842 -14.5033 -8.56565 TIMING: 1264000 CPU: 3495.12, 0.00256466/step Wall: 3495.12, 0.00256466/step, 2.66155 hours remaining, 208.707031 MB of memory in use. ENERGY: 1264000 599.4823 1756.5806 1713.5855 108.6345 -212217.8959 18213.4997 0.0000 0.0000 34423.9185 -155402.1948 298.5421 -189826.1133 -155307.6702 299.0984 14.1915 46.6797 560373.8745 -1.8941 -1.9206 LDB: ============= START OF LOAD BALANCING ============== 3499.14 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3499.14 LDB: =============== DONE WITH MIGRATION ================ 3499.14 LDB: ============= START OF LOAD BALANCING ============== 3499.4 LDB: Largest compute 5842 load 0.024255 is 20.4% of average load 0.118983 LDB: Average compute 0.001340 is 1.1% of average load 0.118983 LDB: TIME 3499.4 LOAD: AVG 0.118983 MAX 0.163123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.285 MB LDB: TIME 3499.4 LOAD: AVG 0.118983 MAX 0.163123 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.285 MB LDB: TIME 3499.4 LOAD: AVG 0.118983 MAX 0.163123 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3499.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3499.41 PRESSURE: 1265000 9.58803 78.9912 91.5649 78.9914 -224.73 -19.3849 91.5658 -19.3851 -241.278 GPRESSURE: 1265000 74.5782 47.5561 0.1534 72.168 -178.253 -73.8044 81.8159 -112.56 -262.481 PRESSAVG: 1265000 8.30565 23.1919 13.0452 23.1919 -11.5205 -24.8187 13.0452 -24.8187 2.18588 GPRESSAVG: 1265000 8.26309 23.5644 13.0088 22.7967 -11.5462 -24.5183 12.9577 -25.488 2.29231 TIMING: 1265000 CPU: 3497.69, 0.0025757/step Wall: 3497.69, 0.0025757/step, 2.67229 hours remaining, 208.851562 MB of memory in use. ENERGY: 1265000 606.6578 1772.2938 1735.5208 112.8004 -212187.5110 18130.0748 0.0000 0.0000 34412.1818 -155417.9815 298.4403 -189830.1634 -155321.8305 299.1718 -152.1399 -122.0518 563211.4276 -0.3430 -0.3303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1265000 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: 1266000 -137.278 -50.5981 -46.531 -50.5981 -27.0829 148.509 -46.5318 148.509 -136.801 GPRESSURE: 1266000 -158.23 -4.06586 -60.229 20.9193 33.2114 146.349 -67.4647 142.763 -86.311 PRESSAVG: 1266000 48.9357 0.949096 6.71055 0.949107 -20.0118 -8.46141 6.71055 -8.46144 -39.9351 GPRESSAVG: 1266000 49.4158 0.686838 6.60419 1.24997 -20.2898 -8.78739 7.20861 -8.07472 -39.8654 TIMING: 1266000 CPU: 3500.33, 0.00263428/step Wall: 3500.33, 0.00263428/step, 2.73234 hours remaining, 208.851562 MB of memory in use. ENERGY: 1266000 604.0984 1828.6401 1724.6207 104.4863 -212359.3668 18245.5193 0.0000 0.0000 34589.7720 -155262.2301 299.9804 -189852.0022 -155167.2968 298.4641 -100.3874 -70.4433 563042.6796 -3.6704 -3.5798 PRESSURE: 1267000 19.7588 84.8078 209.552 84.808 -6.43293 -66.2147 209.551 -66.2144 106.352 GPRESSURE: 1267000 32.2282 87.3414 189.628 51.4962 85.3179 48.8754 160.742 -163.957 108.358 PRESSAVG: 1267000 -18.2822 -1.42839 48.4335 -1.42841 4.40955 9.07974 48.4335 9.07974 -0.51115 GPRESSAVG: 1267000 -18.3639 -1.25478 48.3387 -1.61898 4.56854 9.09256 48.1659 8.76894 -0.774378 TIMING: 1267000 CPU: 3502.88, 0.00255471/step Wall: 3502.88, 0.00255471/step, 2.64909 hours remaining, 208.851562 MB of memory in use. ENERGY: 1267000 620.7822 1814.6936 1743.9341 103.8218 -212362.3273 18359.4371 0.0000 0.0000 34378.7465 -155340.9119 298.1503 -189719.6584 -155246.7426 299.1291 39.8927 75.3015 560415.9749 -4.7946 -4.8566 PRESSURE: 1268000 -384.942 -62.2587 -0.705666 -62.2589 -200.057 91.1833 -0.706056 91.1824 -69.1485 GPRESSURE: 1268000 -343.689 18.7212 10.9801 -136.59 -169.822 42.4371 -101.089 124.103 -41.6486 PRESSAVG: 1268000 -20.8378 -2.97753 23.7113 -2.97753 -9.20208 8.42546 23.7112 8.42545 24.0961 GPRESSAVG: 1268000 -20.9128 -2.69695 23.6659 -3.14609 -9.25595 8.47525 23.8149 8.45107 24.1008 TIMING: 1268000 CPU: 3505.44, 0.00255651/step Wall: 3505.44, 0.00255651/step, 2.65025 hours remaining, 208.851562 MB of memory in use. ENERGY: 1268000 589.3006 1778.8521 1723.1995 99.9132 -212308.6085 17981.6185 0.0000 0.0000 34440.9797 -155694.7447 298.6900 -190135.7244 -155600.9570 298.5191 -218.0491 -185.0534 561035.9851 -1.9813 -2.0226 LDB: ============= START OF LOAD BALANCING ============== 3509.46 LDB: ============== END OF LOAD BALANCING =============== 3509.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3509.46 LDB: ============= START OF LOAD BALANCING ============== 3509.72 LDB: Largest compute 5842 load 0.024011 is 20.2% of average load 0.119013 LDB: Average compute 0.001341 is 1.1% of average load 0.119013 LDB: TIME 3509.73 LOAD: AVG 0.119013 MAX 0.160868 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 3509.73 LOAD: AVG 0.119013 MAX 0.160868 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: TIME 3509.73 LOAD: AVG 0.119013 MAX 0.160868 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: ============== END OF LOAD BALANCING =============== 3509.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3509.73 PRESSURE: 1269000 -238.638 -145.506 -4.17356 -145.507 -211.096 -57.662 -4.17391 -57.6621 -240.03 GPRESSURE: 1269000 -186.688 -140.895 -67.7391 -201.706 -191.845 -55.1671 -40.7622 -81.05 -224.926 PRESSAVG: 1269000 -30.4003 -6.0771 6.91785 -6.0771 6.5541 10.4375 6.91782 10.4375 15.7321 GPRESSAVG: 1269000 -30.3328 -6.13456 6.9709 -6.38574 6.23851 10.4768 7.15281 10.6845 15.7401 TIMING: 1269000 CPU: 3508.03, 0.00258825/step Wall: 3508.03, 0.00258825/step, 2.68243 hours remaining, 210.449219 MB of memory in use. ENERGY: 1269000 589.7022 1808.5949 1715.3932 105.1608 -212052.7392 17939.0241 0.0000 0.0000 34511.6856 -155383.1784 299.3032 -189894.8639 -155284.6285 298.7949 -229.9214 -201.1532 561391.1736 -2.7047 -2.7847 WRITING VELOCITIES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1270000 WRITING COORDINATES TO RESTART FILE AT STEP 1270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1270000 -96.0964 -206.932 -59.7364 -206.932 -118.543 73.4348 -59.7364 73.4353 -243.226 GPRESSURE: 1270000 -77.493 -212.546 -52.1456 -171.043 -67.7065 81.6148 -50.1263 27.5644 -219.087 PRESSAVG: 1270000 -5.03455 13.0255 5.17289 13.0255 1.73429 1.00464 5.17286 1.00465 11.6714 GPRESSAVG: 1270000 -5.43409 12.9154 5.42495 13.5496 2.28074 0.551335 4.92578 0.849255 11.5345 TIMING: 1270000 CPU: 3510.76, 0.00273319/step Wall: 3510.76, 0.00273319/step, 2.83188 hours remaining, 210.652344 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: 1270000 592.1611 1774.3070 1730.5520 97.2301 -212332.1004 18094.3031 0.0000 0.0000 34436.7126 -155606.8345 298.6530 -190043.5471 -155511.3268 298.6086 -152.6215 -121.4288 561864.0775 2.7904 2.7937 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1270000 PRESSURE: 1271000 220.007 -44.9269 -289.101 -44.9269 101.091 -0.887817 -289.101 -0.88902 340.856 GPRESSURE: 1271000 268.674 -59.5773 -188.182 -44.8195 127.86 -65.1911 -231.984 -25.1769 363.522 PRESSAVG: 1271000 5.2538 -6.79461 -47.8032 -6.79457 -5.58809 -15.9006 -47.8032 -15.9006 -2.13986 GPRESSAVG: 1271000 5.26748 -6.71537 -47.8723 -7.20495 -5.81765 -15.6662 -47.789 -15.564 -2.00693 TIMING: 1271000 CPU: 3513.36, 0.00259964/step Wall: 3513.36, 0.00259964/step, 2.6928 hours remaining, 210.652344 MB of memory in use. ENERGY: 1271000 569.7113 1752.6212 1745.2699 114.7890 -212935.8602 18729.3992 0.0000 0.0000 34673.1094 -155350.9603 300.7032 -190024.0697 -155255.9712 299.2174 220.6516 253.3521 561558.5344 -0.8247 -0.8524 PRESSURE: 1272000 -122.891 38.1443 6.82629 38.1449 -190.285 27.6309 6.82562 27.6302 -220.315 GPRESSURE: 1272000 -77.5119 99.3883 31.0064 36.7177 -160.858 63.2055 -13.0088 34.7653 -187.083 PRESSAVG: 1272000 1.72553 -18.5594 -3.91066 -18.5594 -56.4864 -19.3799 -3.91068 -19.3799 48.0101 GPRESSAVG: 1272000 1.68018 -18.0511 -3.47161 -18.087 -56.6569 -19.3545 -4.03535 -19.4312 48.1022 TIMING: 1272000 CPU: 3515.92, 0.00256485/step Wall: 3515.92, 0.00256485/step, 2.65604 hours remaining, 210.652344 MB of memory in use. ENERGY: 1272000 574.0176 1732.1625 1738.4621 97.4928 -212169.2328 18044.1396 0.0000 0.0000 34443.2393 -155539.7188 298.7096 -189982.9581 -155449.3622 298.6321 -177.8304 -141.8177 562204.6893 -2.2503 -2.2915 LDB: ============= START OF LOAD BALANCING ============== 3519.95 LDB: ============== END OF LOAD BALANCING =============== 3519.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3519.95 LDB: ============= START OF LOAD BALANCING ============== 3520.21 LDB: Largest compute 5842 load 0.023297 is 19.6% of average load 0.119041 LDB: Average compute 0.001338 is 1.1% of average load 0.119041 LDB: TIME 3520.21 LOAD: AVG 0.119041 MAX 0.161433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.996 MB LDB: TIME 3520.21 LOAD: AVG 0.119041 MAX 0.161433 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: TIME 3520.21 LOAD: AVG 0.119041 MAX 0.161433 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.199 MB LDB: ============== END OF LOAD BALANCING =============== 3520.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3520.22 PRESSURE: 1273000 -63.8752 -196.34 5.47859 -196.339 192.425 110.423 5.47879 110.424 8.56354 GPRESSURE: 1273000 -3.35728 -174.793 -24.4727 -153.613 206.594 65.8314 -82.7948 99.3419 11.4264 PRESSAVG: 1273000 8.93758 -11.7925 -3.63482 -11.7925 -14.3705 -21.8975 -3.63482 -21.8975 5.18964 GPRESSAVG: 1273000 8.96432 -12.4591 -3.72732 -11.7789 -14.2186 -21.4741 -3.42785 -21.9617 4.88792 TIMING: 1273000 CPU: 3518.51, 0.00258457/step Wall: 3518.51, 0.00258457/step, 2.67574 hours remaining, 209.015625 MB of memory in use. ENERGY: 1273000 616.1381 1779.0675 1736.3540 101.8632 -212697.9139 18214.5222 0.0000 0.0000 34605.7213 -155644.2476 300.1188 -190249.9688 -155558.9744 298.6032 45.7043 71.5545 559538.3805 -0.0811 -0.1221 PRESSURE: 1274000 -35.5444 -77.7186 -2.54164 -77.7174 15.0037 7.14013 -2.54194 7.14183 -51.0019 GPRESSURE: 1274000 -13.1904 -44.3092 -88.1618 -66.1639 69.3238 30.4496 41.5029 -30.8328 -34.4338 PRESSAVG: 1274000 2.41391 -20.9067 -8.32325 -20.9066 -2.43147 22.1929 -8.32328 22.1929 10.5448 GPRESSAVG: 1274000 2.38186 -20.8554 -8.41489 -20.954 -2.38688 21.8499 -8.38223 22.5095 10.477 TIMING: 1274000 CPU: 3521.08, 0.00257127/step Wall: 3521.08, 0.00257127/step, 2.66126 hours remaining, 209.085938 MB of memory in use. ENERGY: 1274000 605.7560 1783.1223 1749.1011 98.1676 -212129.1917 18153.7743 0.0000 0.0000 34222.7798 -155516.4906 296.7977 -189739.2704 -155418.8500 298.7240 -23.8475 7.2332 561151.9973 3.5091 3.4907 PRESSURE: 1275000 -137.191 -37.66 -55.3447 -37.66 21.7084 89.8244 -55.3451 89.8239 -248.841 GPRESSURE: 1275000 -64.6097 -138.523 -60.4072 -78.8869 53.5458 140.048 -24.7958 -11.9651 -241.949 PRESSAVG: 1275000 -14.6283 6.13115 -3.09056 6.13114 0.0538128 14.0912 -3.09054 14.0911 20.1661 GPRESSAVG: 1275000 -14.4812 6.04611 -3.44023 6.35758 -0.186732 13.7444 -2.89646 14.0869 20.2981 TIMING: 1275000 CPU: 3523.64, 0.00256436/step Wall: 3523.64, 0.00256436/step, 2.6534 hours remaining, 209.085938 MB of memory in use. ENERGY: 1275000 580.3868 1784.8712 1754.4585 108.6299 -212020.8573 18052.7169 0.0000 0.0000 34345.1087 -155394.6853 297.8586 -189739.7940 -155301.8552 299.1341 -121.4412 -84.3375 562764.7040 1.8639 1.8767 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1275000 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: 1276000 -12.6239 -31.6273 3.82802 -31.6266 -78.8905 34.2447 3.8268 34.2463 102.116 GPRESSURE: 1276000 7.46799 -9.54972 15.2446 13.0366 -29.7238 10.6497 7.60605 32.6422 121.49 PRESSAVG: 1276000 20.59 -0.869312 14.8009 -0.869346 -4.12237 22.6315 14.801 22.6315 0.800473 GPRESSAVG: 1276000 20.1362 -1.03052 15.0881 -1.35245 -4.21021 22.6367 14.3633 22.6742 1.01986 TIMING: 1276000 CPU: 3526.22, 0.00257564/step Wall: 3526.22, 0.00257564/step, 2.66435 hours remaining, 209.210938 MB of memory in use. ENERGY: 1276000 605.1032 1819.2409 1759.3418 101.0886 -212598.4058 18040.9700 0.0000 0.0000 34778.5931 -155494.0681 301.6180 -190272.6612 -155398.6029 299.1978 3.5340 33.0780 558450.7780 5.7560 5.6486 LDB: ============= START OF LOAD BALANCING ============== 3530.25 LDB: ============== END OF LOAD BALANCING =============== 3530.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3530.25 LDB: ============= START OF LOAD BALANCING ============== 3530.5 LDB: Largest compute 5842 load 0.023232 is 19.5% of average load 0.119070 LDB: Average compute 0.001350 is 1.1% of average load 0.119070 LDB: TIME 3530.51 LOAD: AVG 0.11907 MAX 0.159008 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 3530.51 LOAD: AVG 0.11907 MAX 0.159008 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: TIME 3530.51 LOAD: AVG 0.11907 MAX 0.159008 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3530.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3530.52 PRESSURE: 1277000 -140.71 28.6056 69.9443 28.6061 52.0694 23.6606 69.9447 23.6602 194.424 GPRESSURE: 1277000 -116.061 -34.2131 37.5855 111.097 65.4452 10.5131 60.2874 42.9462 256.083 PRESSAVG: 1277000 4.05853 4.4084 -3.35433 4.40844 0.525132 -2.55388 -3.3543 -2.55384 -8.69896 GPRESSAVG: 1277000 3.7899 4.41699 -3.52148 4.73495 0.616194 -2.50164 -3.01888 -2.60403 -8.36862 TIMING: 1277000 CPU: 3528.8, 0.00257911/step Wall: 3528.8, 0.00257911/step, 2.66723 hours remaining, 209.996094 MB of memory in use. ENERGY: 1277000 586.5595 1770.7975 1726.7335 106.6240 -212401.9160 18337.8474 0.0000 0.0000 34490.0524 -155383.3019 299.1156 -189873.3543 -155289.9786 299.1394 35.2614 68.4891 562009.5366 -1.3718 -1.3208 PRESSURE: 1278000 111.389 -85.191 -149.269 -85.1909 -234.92 97.7561 -149.269 97.756 47.5973 GPRESSURE: 1278000 97.7889 -47.5013 -62.6249 -150.061 -157.503 93.0181 -197.71 97.4321 88.4154 PRESSAVG: 1278000 2.12483 0.353874 -2.79312 0.353877 8.73829 -9.25836 -2.79312 -9.25835 -10.112 GPRESSAVG: 1278000 2.243 0.395729 -3.21023 0.0647188 8.9709 -9.19515 -2.74706 -9.26859 -10.489 TIMING: 1278000 CPU: 3531.37, 0.00256686/step Wall: 3531.37, 0.00256686/step, 2.65385 hours remaining, 209.996094 MB of memory in use. ENERGY: 1278000 597.2330 1778.5214 1762.2489 96.7770 -212230.1771 18051.5744 0.0000 0.0000 34429.2802 -155514.5422 298.5886 -189943.8224 -155419.6780 298.9075 -25.3111 9.5670 561034.6323 0.2504 0.2416 PRESSURE: 1279000 204.057 39.8594 -87.1375 39.8582 6.76302 7.28208 -87.1372 7.28113 -186.653 GPRESSURE: 1279000 238.866 88.6813 -71.7973 -3.87663 69.7083 -26.8834 -131.09 -5.33149 -185.407 PRESSAVG: 1279000 37.1096 3.2248 -13.6057 3.22481 -46.4355 -14.8002 -13.6057 -14.8002 -5.20764 GPRESSAVG: 1279000 37.1982 3.47957 -13.3814 3.53408 -46.8694 -14.8789 -13.4617 -15.2061 -5.00929 TIMING: 1279000 CPU: 3533.93, 0.00256342/step Wall: 3533.93, 0.00256342/step, 2.64958 hours remaining, 209.996094 MB of memory in use. ENERGY: 1279000 582.2750 1773.9416 1751.6986 95.3790 -212362.2499 18056.0417 0.0000 0.0000 34516.6625 -155586.2515 299.3464 -190102.9140 -155493.5281 299.0617 8.0559 41.0556 560509.6374 -4.8445 -4.8935 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1280000 WRITING COORDINATES TO RESTART FILE AT STEP 1280000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1280000 -173.847 55.4924 44.0436 55.4937 -284.368 -9.05343 44.0432 -9.05531 75.445 GPRESSURE: 1280000 -184.752 -12.3489 -24.5644 53.6233 -223.075 -12.2386 86.7214 23.4421 133.194 PRESSAVG: 1280000 29.9821 21.2963 0.0541576 21.2963 -12.3313 -15.6394 0.0541456 -15.6394 -27.9303 GPRESSAVG: 1280000 29.6033 21.1154 -0.0688428 21.1104 -12.3275 -15.234 -0.161548 -15.355 -27.8275 TIMING: 1280000 CPU: 3536.57, 0.00264002/step Wall: 3536.57, 0.00264002/step, 2.72802 hours remaining, 210.121094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1280000 624.0133 1775.7504 1745.9774 109.0667 -212633.0785 18373.6385 0.0000 0.0000 34636.4621 -155368.1702 300.3854 -190004.6323 -155270.2944 298.9668 -127.5898 -91.5443 562054.4815 -3.4265 -3.5172 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 ============== 3540.6 LDB: ============== END OF LOAD BALANCING =============== 3540.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3540.6 LDB: ============= START OF LOAD BALANCING ============== 3540.86 LDB: Largest compute 5844 load 0.022783 is 19.1% of average load 0.119105 LDB: Average compute 0.001352 is 1.1% of average load 0.119105 LDB: TIME 3540.86 LOAD: AVG 0.119105 MAX 0.157232 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.684 MB LDB: TIME 3540.87 LOAD: AVG 0.119105 MAX 0.157232 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 3540.87 LOAD: AVG 0.119105 MAX 0.157232 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3540.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3540.87 PRESSURE: 1281000 -3.31498 57.9323 -84.0439 57.933 -276.737 141.698 -84.0435 141.698 -136.418 GPRESSURE: 1281000 19.4341 100.383 -152.14 101.548 -265.349 110.325 -127.675 165.635 -69.6772 PRESSAVG: 1281000 34.3641 9.79181 14.8355 9.7918 -14.1595 7.57855 14.8355 7.57852 -18.129 GPRESSAVG: 1281000 34.7347 10.026 14.8538 9.83273 -14.4221 7.0615 14.6154 7.9786 -18.2375 TIMING: 1281000 CPU: 3539.16, 0.00258887/step Wall: 3539.16, 0.00258887/step, 2.67445 hours remaining, 209.281250 MB of memory in use. ENERGY: 1281000 588.6558 1776.4231 1702.3291 108.8167 -212243.3799 18058.4309 0.0000 0.0000 34339.5327 -155669.1916 297.8102 -190008.7243 -155572.7981 299.0822 -138.8233 -105.1973 561694.7889 0.6919 0.6917 PRESSURE: 1282000 1.39759 155.091 76.9673 155.092 -118.368 105.446 76.9681 105.444 -185.163 GPRESSURE: 1282000 44.5062 166.793 77.88 96.3996 -107.081 56.417 129.918 64.2067 -139.516 PRESSAVG: 1282000 21.7295 26.4612 35.5618 26.4612 22.3456 2.85124 35.5618 2.85119 -29.7956 GPRESSAVG: 1282000 21.7662 25.9706 35.2658 26.3846 22.2359 3.1291 36.3034 2.72364 -29.7112 TIMING: 1282000 CPU: 3541.72, 0.00256609/step Wall: 3541.72, 0.00256609/step, 2.6502 hours remaining, 209.351562 MB of memory in use. ENERGY: 1282000 573.3710 1750.8332 1742.1583 94.0114 -212499.7977 18186.8253 0.0000 0.0000 34527.1916 -155625.4068 299.4377 -190152.5984 -155540.4437 298.9836 -100.7112 -67.3635 560746.1508 4.7598 4.7636 PRESSURE: 1283000 253.218 34.2892 -50.8381 34.289 116.757 126.569 -50.8369 126.569 165.848 GPRESSURE: 1283000 278.997 122.097 -114.597 -79.3301 157.226 133.825 -25.1792 147.225 196.099 PRESSAVG: 1283000 -11.0108 24.5114 -5.62933 24.5113 -11.6308 18.3373 -5.62932 18.3372 21.0625 GPRESSAVG: 1283000 -11.0468 24.7337 -5.39434 24.4556 -11.3471 18.1568 -5.61626 18.3082 20.9899 TIMING: 1283000 CPU: 3544.29, 0.00256853/step Wall: 3544.29, 0.00256853/step, 2.65201 hours remaining, 209.351562 MB of memory in use. ENERGY: 1283000 609.9059 1783.3712 1737.4919 108.2191 -212631.5912 18557.1767 0.0000 0.0000 34311.6307 -155523.7957 297.5683 -189835.4263 -155438.1193 298.0726 178.6076 210.7739 561858.3194 -0.5264 -0.4680 PRESSURE: 1284000 122.859 127.215 -94.1415 127.215 334.558 98.5179 -94.1414 98.5166 -91.137 GPRESSURE: 1284000 176.123 129.457 -182.799 126.13 281.886 142.519 -80.5527 29.8089 13.5363 PRESSAVG: 1284000 10.7492 13.0295 10.5593 13.0295 5.11101 20.9892 10.5593 20.9892 4.90073 GPRESSAVG: 1284000 10.6741 13.0022 10.4085 13.2695 5.16777 20.9764 10.5414 21.2178 4.95374 TIMING: 1284000 CPU: 3546.86, 0.00257111/step Wall: 3546.86, 0.00257111/step, 2.65395 hours remaining, 209.351562 MB of memory in use. ENERGY: 1284000 575.7971 1745.7642 1747.8079 106.8909 -212132.2347 18277.5257 0.0000 0.0000 34422.9877 -155255.4611 298.5340 -189678.4489 -155162.8014 299.0575 122.0935 157.1817 560424.1480 6.9203 6.9319 LDB: ============= START OF LOAD BALANCING ============== 3550.89 LDB: ============== END OF LOAD BALANCING =============== 3550.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3550.89 LDB: ============= START OF LOAD BALANCING ============== 3551.15 LDB: Largest compute 5844 load 0.023183 is 19.5% of average load 0.119019 LDB: Average compute 0.001347 is 1.1% of average load 0.119019 LDB: TIME 3551.15 LOAD: AVG 0.119019 MAX 0.15785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.824 MB LDB: TIME 3551.15 LOAD: AVG 0.119019 MAX 0.15785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: TIME 3551.15 LOAD: AVG 0.119019 MAX 0.15785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3551.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3551.16 PRESSURE: 1285000 -183.419 -128.479 -118.331 -128.478 -155.136 -47.0628 -118.33 -47.063 -154.098 GPRESSURE: 1285000 -150.152 -88.7062 -34.1754 -161.495 -71.3502 -23.2821 -120.847 -43.2172 -160.173 PRESSAVG: 1285000 -16.1057 22.9785 7.93755 22.9785 -9.64816 12.4526 7.93751 12.4525 22.8337 GPRESSAVG: 1285000 -16.0342 22.7566 7.98424 23.0453 -9.61104 12.4729 8.07517 12.3661 22.777 TIMING: 1285000 CPU: 3549.45, 0.00258701/step Wall: 3549.45, 0.00258701/step, 2.66965 hours remaining, 209.488281 MB of memory in use. ENERGY: 1285000 565.8918 1785.8410 1735.7016 103.6378 -212033.5628 17895.9393 0.0000 0.0000 34598.9605 -155347.5908 300.0601 -189946.5513 -155246.7730 299.3334 -164.2175 -127.2253 562393.1254 -0.9734 -0.9561 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 106.448 33.1898 33.099 33.189 -20.187 134.323 33.0988 134.322 -259.707 GPRESSURE: 1286000 146.286 40.6369 39.324 54.9506 20.3356 150.38 87.4356 159.851 -243.197 PRESSAVG: 1286000 5.06875 5.71332 -11.3039 5.71334 3.21756 2.70968 -11.3039 2.70973 -17.5082 GPRESSAVG: 1286000 4.89038 6.12469 -11.1205 5.77789 3.18435 2.91642 -11.5196 2.33532 -17.4161 TIMING: 1286000 CPU: 3552.06, 0.00261183/step Wall: 3552.06, 0.00261183/step, 2.69454 hours remaining, 209.488281 MB of memory in use. ENERGY: 1286000 588.6620 1813.1488 1763.3745 97.1991 -212098.0098 18181.8355 0.0000 0.0000 34463.8123 -155189.9776 298.8881 -189653.7899 -155097.7112 299.3952 -57.8152 -25.5250 562612.1406 -3.0740 -3.1138 PRESSURE: 1287000 91.8116 85.7274 69.8495 85.7276 -94.5721 -17.1028 69.8498 -17.1016 -186.437 GPRESSURE: 1287000 158.737 21.0796 173.602 135.188 -97.1532 31.8499 -27.4995 -52.2811 -143.705 PRESSAVG: 1287000 -27.0938 6.32978 8.51787 6.32975 24.5332 18.2945 8.51789 18.2945 -9.01469 GPRESSAVG: 1287000 -26.9014 6.25291 8.40769 6.14163 24.5667 17.5772 8.56781 18.7133 -9.13174 TIMING: 1287000 CPU: 3554.65, 0.00258693/step Wall: 3554.65, 0.00258693/step, 2.66813 hours remaining, 209.488281 MB of memory in use. ENERGY: 1287000 613.8104 1810.0004 1746.7958 113.8981 -212264.4858 18081.8141 0.0000 0.0000 34591.0054 -155307.1616 299.9911 -189898.1670 -155215.0606 299.2019 -63.0658 -27.3738 561200.4197 -3.8584 -3.8221 PRESSURE: 1288000 181.911 87.0971 28.4947 87.097 303.749 -17.3358 28.4953 -17.3356 113.786 GPRESSURE: 1288000 213.925 18.9788 -2.31261 111.775 340.927 6.72085 62.8812 -21.9803 147.903 PRESSAVG: 1288000 -8.33012 -3.81517 -10.7461 -3.81517 -13.042 -18.4546 -10.7461 -18.4546 25.086 GPRESSAVG: 1288000 -8.43785 -4.20293 -10.8577 -3.87844 -13.2152 -18.1088 -10.7004 -18.5869 25.5141 TIMING: 1288000 CPU: 3557.23, 0.00258284/step Wall: 3557.23, 0.00258284/step, 2.6632 hours remaining, 209.488281 MB of memory in use. ENERGY: 1288000 623.1328 1760.4559 1739.9353 109.7077 -212719.8419 18615.1765 0.0000 0.0000 34506.5219 -155364.9117 299.2585 -189871.4337 -155274.4161 299.5959 199.8155 234.2515 560324.2716 1.2380 1.2870 LDB: ============= START OF LOAD BALANCING ============== 3561.27 LDB: ============== END OF LOAD BALANCING =============== 3561.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3561.27 LDB: ============= START OF LOAD BALANCING ============== 3561.53 LDB: Largest compute 5844 load 0.022141 is 18.6% of average load 0.119084 LDB: Average compute 0.001345 is 1.1% of average load 0.119084 LDB: TIME 3561.53 LOAD: AVG 0.119084 MAX 0.158787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.27 MB LDB: TIME 3561.53 LOAD: AVG 0.119084 MAX 0.158787 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: TIME 3561.53 LOAD: AVG 0.119084 MAX 0.158787 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3561.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3561.54 PRESSURE: 1289000 22.8385 30.3812 143.846 30.3822 -88.2643 -114.538 143.844 -114.538 -32.6228 GPRESSURE: 1289000 93.2318 86.0063 137.828 12.3657 -74.8626 -74.4798 101.197 -167.592 -7.48223 PRESSAVG: 1289000 -1.6401 -0.114834 2.83151 -0.114818 -0.168183 8.1869 2.83155 8.18687 -9.45826 GPRESSAVG: 1289000 -1.58759 -0.0499069 2.8327 0.0684298 0.0788892 8.30427 3.07919 8.13071 -9.6417 TIMING: 1289000 CPU: 3559.83, 0.00259964/step Wall: 3559.83, 0.00259964/step, 2.67979 hours remaining, 210.914062 MB of memory in use. ENERGY: 1289000 654.9642 1745.7943 1732.6919 98.2451 -212351.9574 18264.5202 0.0000 0.0000 34703.4832 -155152.2585 300.9666 -189855.7417 -155064.9070 299.4369 -32.6829 3.6290 561582.1794 -3.7555 -3.7168 PRESSURE: 1290000 95.5193 -93.9001 -76.3221 -93.9004 217.934 -106.328 -76.3219 -106.329 -235.713 GPRESSURE: 1290000 137.558 -188.134 -88.9606 -65.1977 215.248 -167.737 -31.0708 -30.8094 -180.553 PRESSAVG: 1290000 -11.0162 -8.0704 3.61906 -8.0704 -3.60888 -11.2338 3.61904 -11.2338 1.54851 GPRESSAVG: 1290000 -10.7513 -8.19566 3.64465 -7.96992 -3.63789 -10.847 3.45888 -11.2847 1.35505 TIMING: 1290000 CPU: 3562.42, 0.0025848/step Wall: 3562.42, 0.0025848/step, 2.66378 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: 1290000 625.1856 1773.4996 1747.5782 103.9991 -211995.6483 18168.1256 0.0000 0.0000 34385.9278 -155191.3324 298.2126 -189577.2602 -155102.1072 299.7441 25.9132 57.4181 561385.1406 -4.3589 -4.3447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1290000 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: 1291000 -251.928 41.0693 -134.98 41.0679 42.5476 117.324 -134.981 117.325 137.271 GPRESSURE: 1291000 -194.968 25.9512 -167.058 96.1894 62.0318 107.12 -89.1819 83.5372 173.124 PRESSAVG: 1291000 -11.8718 6.52105 -3.13722 6.52107 6.14824 -7.43731 -3.13719 -7.43729 -6.88996 GPRESSAVG: 1291000 -11.9924 7.32572 -3.14318 6.25977 6.11072 -7.91889 -3.36138 -7.37784 -6.7226 TIMING: 1291000 CPU: 3565.02, 0.00260233/step Wall: 3565.02, 0.00260233/step, 2.68113 hours remaining, 210.984375 MB of memory in use. ENERGY: 1291000 629.4220 1784.3476 1740.9768 94.8897 -212474.9119 18606.6092 0.0000 0.0000 34362.9627 -155255.7038 298.0134 -189618.6665 -155168.4827 299.3018 -24.0366 13.3959 563628.2476 -4.2045 -4.2014 PRESSURE: 1292000 191.77 -54.9333 40.399 -54.9323 0.0566217 -37.3544 40.3973 -37.3559 78.2999 GPRESSURE: 1292000 230.14 -132.99 77.1198 39.7705 -1.08762 -7.15919 -26.2914 -44.399 141.807 PRESSAVG: 1292000 37.2915 8.0844 -6.39944 8.08437 -27.7459 0.444946 -6.39942 0.444925 -8.46586 GPRESSAVG: 1292000 37.3859 7.69264 -6.04297 8.49117 -27.8442 1.10609 -6.8561 0.432371 -8.37233 TIMING: 1292000 CPU: 3567.6, 0.00258032/step Wall: 3567.6, 0.00258032/step, 2.65773 hours remaining, 210.984375 MB of memory in use. ENERGY: 1292000 606.1055 1803.6274 1737.8021 107.8691 -212530.2972 18404.1484 0.0000 0.0000 34643.1184 -155227.6263 300.4431 -189870.7447 -155126.9675 299.5939 90.0421 123.6198 560059.5947 0.3599 0.3898 LDB: ============= START OF LOAD BALANCING ============== 3571.64 LDB: ============== END OF LOAD BALANCING =============== 3571.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3571.64 LDB: ============= START OF LOAD BALANCING ============== 3571.9 LDB: Largest compute 5844 load 0.022110 is 18.6% of average load 0.119117 LDB: Average compute 0.001348 is 1.1% of average load 0.119117 LDB: TIME 3571.9 LOAD: AVG 0.119117 MAX 0.160065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 3571.9 LOAD: AVG 0.119117 MAX 0.160065 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: TIME 3571.9 LOAD: AVG 0.119117 MAX 0.160065 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3571.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3571.91 PRESSURE: 1293000 -223.344 125.341 -111.099 125.342 96.4058 -187.232 -111.099 -187.231 -127.948 GPRESSURE: 1293000 -191.97 148.315 -140.079 44.5628 114.079 -71.0864 -183.974 -141.025 -75.1868 PRESSAVG: 1293000 -15.5888 44.3303 -1.56222 44.3303 21.7376 50.5115 -1.56225 50.5115 -6.87679 GPRESSAVG: 1293000 -15.4948 44.7822 -1.77856 44.0299 21.481 49.9518 -1.39839 50.4076 -6.78895 TIMING: 1293000 CPU: 3570.2, 0.00260332/step Wall: 3570.2, 0.00260332/step, 2.6807 hours remaining, 209.296875 MB of memory in use. ENERGY: 1293000 589.4538 1777.3747 1732.3060 109.5722 -212054.6525 18046.0345 0.0000 0.0000 34740.8607 -155059.0506 301.2908 -189799.9113 -154959.8130 299.9752 -84.9622 -51.0258 562113.9601 -0.2427 -0.2676 PRESSURE: 1294000 82.0892 97.778 35.977 97.7777 -107.651 49.1875 35.9763 49.188 -3.66624 GPRESSURE: 1294000 103.004 190.644 3.30704 5.46691 -97.0386 122.992 24.7062 -13.1967 53.0609 PRESSAVG: 1294000 3.73003 10.7148 1.59796 10.7148 19.8792 5.6824 1.59792 5.68237 -29.1287 GPRESSAVG: 1294000 3.82334 10.3014 1.62009 10.862 19.9696 6.05859 1.70419 5.60285 -29.1535 TIMING: 1294000 CPU: 3572.79, 0.00258324/step Wall: 3572.79, 0.00258324/step, 2.6593 hours remaining, 209.296875 MB of memory in use. ENERGY: 1294000 602.4103 1797.7214 1747.4733 116.9381 -211970.7060 18285.0644 0.0000 0.0000 34514.9954 -154906.1031 299.3319 -189421.0985 -154816.8361 300.3391 -9.7428 19.6755 562491.5097 -1.8398 -1.7869 PRESSURE: 1295000 253.349 -16.9082 -128.422 -16.9087 55.5898 33.9221 -128.421 33.9211 95.9992 GPRESSURE: 1295000 256.271 -42.1072 -207.57 -33.8527 122.592 -6.18278 -80.9425 116.771 128.381 PRESSAVG: 1295000 9.02584 -20.9071 13.3297 -20.9071 -4.9984 -18.5232 13.3297 -18.5232 -0.122943 GPRESSAVG: 1295000 9.22741 -21.363 13.0833 -20.0985 -4.90067 -18.4253 13.7773 -18.185 -0.40645 TIMING: 1295000 CPU: 3575.36, 0.00257309/step Wall: 3575.36, 0.00257309/step, 2.64814 hours remaining, 209.296875 MB of memory in use. ENERGY: 1295000 571.0728 1748.5610 1750.6790 95.8668 -212061.5495 18337.2405 0.0000 0.0000 34641.9049 -154916.2246 300.4326 -189558.1295 -154821.0556 299.9554 134.9794 169.0812 562788.3574 1.3015 1.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1295000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1295000 WRITING COORDINATES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1295000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1296000 -164.043 -3.83395 -34.4458 -3.8348 -106.281 -46.8567 -34.4462 -46.8558 -152.02 GPRESSURE: 1296000 -144.134 31.1658 12.4401 7.49985 -30.4295 7.01142 -116.347 -88.1548 -153.546 PRESSAVG: 1296000 -22.6165 -24.7272 19.9476 -24.7272 5.06357 -2.8337 19.9477 -2.83369 32.348 GPRESSAVG: 1296000 -23.0534 -24.7775 20.5688 -25.1259 5.38646 -3.20346 19.7223 -2.71826 32.5057 TIMING: 1296000 CPU: 3578.03, 0.00267467/step Wall: 3578.03, 0.00267467/step, 2.75193 hours remaining, 209.296875 MB of memory in use. ENERGY: 1296000 615.2905 1796.8018 1741.5972 88.7285 -211898.7605 18104.4558 0.0000 0.0000 34379.7391 -155172.1476 298.1589 -189551.8867 -155082.4381 299.8384 -140.7816 -109.3698 563515.0474 4.9317 4.9462 LDB: ============= START OF LOAD BALANCING ============== 3582.06 LDB: ============== END OF LOAD BALANCING =============== 3582.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3582.06 LDB: ============= START OF LOAD BALANCING ============== 3582.32 LDB: Largest compute 5844 load 0.024008 is 20.2% of average load 0.119027 LDB: Average compute 0.001346 is 1.1% of average load 0.119027 LDB: TIME 3582.32 LOAD: AVG 0.119027 MAX 0.158584 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.652 MB LDB: TIME 3582.32 LOAD: AVG 0.119027 MAX 0.158584 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: TIME 3582.33 LOAD: AVG 0.119027 MAX 0.158584 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.652 MB LDB: ============== END OF LOAD BALANCING =============== 3582.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3582.33 PRESSURE: 1297000 -52.2123 53.3474 -11.308 53.3479 173.644 -28.4115 -11.3066 -28.411 -85.3264 GPRESSURE: 1297000 -9.24414 71.9865 -76.8397 63.7635 227.169 -34.9525 40.3263 -37.8439 -69.7878 PRESSAVG: 1297000 -2.17685 1.57811 -7.26982 1.57813 7.0606 15.1769 -7.26978 15.1769 8.71774 GPRESSAVG: 1297000 -1.87509 1.73367 -7.67779 1.67516 6.97326 15.7833 -6.90617 14.5844 8.6498 TIMING: 1297000 CPU: 3580.63, 0.00259071/step Wall: 3580.63, 0.00259071/step, 2.66483 hours remaining, 208.648438 MB of memory in use. ENERGY: 1297000 613.5166 1806.7709 1737.8707 98.5030 -212506.2220 18443.5026 0.0000 0.0000 34601.7359 -155204.3223 300.0842 -189806.0582 -155120.2475 299.5820 12.0352 49.3789 563662.2686 4.5338 4.5827 PRESSURE: 1298000 -69.9918 121.642 56.8186 121.643 77.7677 36.388 56.8186 36.3891 -55.9669 GPRESSURE: 1298000 -51.5186 103.974 117.423 65.1874 66.1545 71.9489 -30.1398 41.2164 27.575 PRESSAVG: 1298000 -2.28085 -39.6922 -21.8925 -39.6922 -15.6707 21.6688 -21.8925 21.6688 20.3919 GPRESSAVG: 1298000 -2.2789 -39.8368 -21.7697 -39.3096 -15.9009 21.3413 -22.3713 22.357 20.6524 TIMING: 1298000 CPU: 3583.2, 0.00257854/step Wall: 3583.2, 0.00257854/step, 2.6516 hours remaining, 208.851562 MB of memory in use. ENERGY: 1298000 615.1283 1740.3501 1756.6921 114.3680 -212157.3696 18227.5574 0.0000 0.0000 34368.0867 -155335.1871 298.0579 -189703.2737 -155238.3773 298.7992 -16.0637 14.0703 561994.0347 0.8135 0.8242 PRESSURE: 1299000 131.567 15.2167 13.1244 15.2176 16.1897 -97.9157 13.1259 -97.9161 -79.5391 GPRESSURE: 1299000 174.974 -57.7787 -28.6526 36.5604 29.6334 -64.1427 85.5065 -100.061 -51.6376 PRESSAVG: 1299000 8.96054 29.4724 17.889 29.4724 0.434359 -10.4573 17.889 -10.4573 12.0241 GPRESSAVG: 1299000 9.05248 29.7193 18.0654 29.3439 0.577398 -10.15 17.9909 -10.8605 11.8384 TIMING: 1299000 CPU: 3585.79, 0.00258145/step Wall: 3585.79, 0.00258145/step, 2.65387 hours remaining, 208.851562 MB of memory in use. ENERGY: 1299000 601.9504 1790.3011 1723.4032 83.7422 -212454.8542 18277.6673 0.0000 0.0000 34732.8732 -155244.9167 301.2215 -189977.7899 -155155.9576 299.5079 22.7393 50.9898 560576.4876 7.1397 7.1561 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 62.3492 -99.8282 55.2344 -99.8285 -5.71874 -86.6624 55.2336 -86.6637 4.93809 GPRESSURE: 1300000 80.4076 -115.403 112.802 -2.57509 -9.45543 -57.4483 86.8754 -98.7696 70.4686 PRESSAVG: 1300000 10.8552 43.3069 -17.4877 43.3069 -0.560475 -8.80899 -17.4877 -8.80895 -1.48009 GPRESSAVG: 1300000 10.4961 43.3782 -17.0361 43.5057 -0.50541 -8.827 -17.6897 -8.73686 -1.58557 TIMING: 1300000 CPU: 3588.45, 0.00266271/step Wall: 3588.45, 0.00266271/step, 2.73667 hours remaining, 208.976562 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: 1300000 598.6531 1792.7022 1739.7556 102.2186 -212433.1776 18264.7327 0.0000 0.0000 34515.1009 -155420.0145 299.3329 -189935.1154 -155327.9102 299.1136 20.5229 47.1403 561788.1642 2.9382 2.8017 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1300000 LDB: ============= START OF LOAD BALANCING ============== 3592.48 LDB: ============== END OF LOAD BALANCING =============== 3592.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3592.48 LDB: ============= START OF LOAD BALANCING ============== 3592.74 LDB: Largest compute 5844 load 0.023933 is 20.1% of average load 0.119012 LDB: Average compute 0.001355 is 1.1% of average load 0.119012 LDB: TIME 3592.74 LOAD: AVG 0.119012 MAX 0.162069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 3592.74 LOAD: AVG 0.119012 MAX 0.162069 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: TIME 3592.74 LOAD: AVG 0.119012 MAX 0.162069 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: ============== END OF LOAD BALANCING =============== 3592.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3592.75 PRESSURE: 1301000 104.98 19.5191 -114.995 19.5197 175.853 70.3274 -114.996 70.3276 28.1142 GPRESSURE: 1301000 148.346 48.131 -69.1443 39.6364 179.407 78.8494 -82.7707 77.4206 92.3678 PRESSAVG: 1301000 -0.833362 5.1705 -32.0291 5.17048 -31.5536 10.4929 -32.029 10.4929 37.0119 GPRESSAVG: 1301000 -0.682729 5.00074 -32.2396 5.04466 -31.7549 10.4601 -31.9511 10.8456 36.9081 TIMING: 1301000 CPU: 3591.04, 0.00258799/step Wall: 3591.04, 0.00258799/step, 2.65916 hours remaining, 207.828125 MB of memory in use. ENERGY: 1301000 602.9579 1803.8983 1749.0957 97.9765 -212771.9198 18609.3794 0.0000 0.0000 34325.3788 -155583.2332 297.6875 -189908.6121 -155485.2698 299.2532 102.9822 140.0405 562362.9709 1.5417 1.4901 PRESSURE: 1302000 -426.23 -153.956 -37.0322 -153.956 -147.08 -165.916 -37.0337 -165.917 -189.476 GPRESSURE: 1302000 -383.417 -165.183 -48.9084 -69.3704 -75.8885 -196.616 -81.9182 -134.424 -198.502 PRESSAVG: 1302000 -0.78314 -10.5621 -16.9995 -10.5621 3.90327 -10.2483 -16.9995 -10.2483 2.54481 GPRESSAVG: 1302000 -0.805198 -10.8944 -17.1406 -10.6544 4.09969 -10.4719 -17.0218 -10.1395 2.51982 TIMING: 1302000 CPU: 3593.61, 0.00257114/step Wall: 3593.61, 0.00257114/step, 2.64113 hours remaining, 207.828125 MB of memory in use. ENERGY: 1302000 594.4872 1823.1448 1790.7227 98.9003 -212276.1152 17954.4623 0.0000 0.0000 34449.8158 -155564.5821 298.7667 -190014.3979 -155469.7095 298.3085 -254.2619 -219.2690 560883.7382 1.8883 1.9381 PRESSURE: 1303000 160.168 22.2202 20.3378 22.2213 -7.14782 -157.956 20.3377 -157.956 -62.162 GPRESSURE: 1303000 194.623 80.7091 41.7935 -24.1149 9.87134 -155.927 18.2807 -208.399 1.29032 PRESSAVG: 1303000 -19.2523 5.86388 -20.2747 5.86391 -2.15125 -16.94 -20.2747 -16.94 30.9655 GPRESSAVG: 1303000 -19.0975 5.67269 -20.0907 6.24173 -2.32763 -16.5354 -20.3962 -17.575 31.0588 TIMING: 1303000 CPU: 3596.18, 0.00257091/step Wall: 3596.18, 0.00257091/step, 2.64018 hours remaining, 207.828125 MB of memory in use. ENERGY: 1303000 608.3305 1868.4263 1761.1811 95.4113 -212765.8306 18412.6986 0.0000 0.0000 34421.8926 -155597.8901 298.5245 -190019.7827 -155502.4930 298.5761 30.2860 68.5948 562692.2544 3.1873 3.2112 PRESSURE: 1304000 -303.996 -20.4912 -6.89572 -20.4916 -69.9841 45.975 -6.89462 45.9749 81.1123 GPRESSURE: 1304000 -272.062 -20.0167 13.7354 31.1476 -58.555 3.94438 11.9468 84.6335 115.045 PRESSAVG: 1304000 -16.6103 7.06534 7.28964 7.06536 7.441 25.0554 7.28966 25.0554 11.3408 GPRESSAVG: 1304000 -16.3907 7.30169 7.22865 6.68351 7.5045 25.0996 7.25028 25.3038 11.2511 TIMING: 1304000 CPU: 3598.74, 0.00256273/step Wall: 3598.74, 0.00256273/step, 2.63107 hours remaining, 207.828125 MB of memory in use. ENERGY: 1304000 643.8161 1802.4526 1775.4337 96.8318 -212709.2615 18348.9695 0.0000 0.0000 34573.2487 -155468.5091 299.8371 -190041.7578 -155375.2673 298.8256 -97.6226 -71.8571 560199.4633 0.7238 0.7883 LDB: ============= START OF LOAD BALANCING ============== 3602.77 LDB: ============== END OF LOAD BALANCING =============== 3602.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3602.77 LDB: ============= START OF LOAD BALANCING ============== 3603.03 LDB: Largest compute 5844 load 0.023810 is 20.0% of average load 0.119039 LDB: Average compute 0.001350 is 1.1% of average load 0.119039 LDB: TIME 3603.03 LOAD: AVG 0.119039 MAX 0.159935 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.133 MB LDB: TIME 3603.03 LOAD: AVG 0.119039 MAX 0.159935 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: TIME 3603.03 LOAD: AVG 0.119039 MAX 0.159935 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3603.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3603.04 PRESSURE: 1305000 -0.376974 -63.5061 -39.7829 -63.5055 -61.6843 104.893 -39.7828 104.893 -190.734 GPRESSURE: 1305000 52.4855 -155.851 -32.9031 -118.835 -71.0689 55.687 -40.509 41.6254 -132.261 PRESSAVG: 1305000 0.386109 6.57707 2.64827 6.57705 5.31123 -10.2025 2.64824 -10.2025 6.14702 GPRESSAVG: 1305000 0.0906784 6.52414 2.77876 6.47503 5.44991 -10.1293 2.46656 -9.98248 6.29977 TIMING: 1305000 CPU: 3601.33, 0.00258862/step Wall: 3601.33, 0.00258862/step, 2.65693 hours remaining, 209.621094 MB of memory in use. ENERGY: 1305000 623.7471 1789.6321 1749.5084 101.2852 -212582.4005 18242.5536 0.0000 0.0000 34526.4878 -155549.1863 299.4316 -190075.6741 -155451.7354 299.1566 -84.2650 -50.2815 562584.1754 3.9481 3.9468 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 239.041 105.792 -1.09048 105.792 -71.8961 67.7382 -1.08948 67.738 -235.788 GPRESSURE: 1306000 238.222 -12.054 -71.2219 147.225 -29.0172 67.0021 62.0205 85.9309 -176.068 PRESSAVG: 1306000 31.0806 0.883896 1.00571 0.883862 -4.29739 -21.0804 1.00572 -21.0804 -16.3908 GPRESSAVG: 1306000 31.5859 0.928882 0.621315 0.764606 -4.39078 -21.3861 1.32258 -21.1934 -16.5398 TIMING: 1306000 CPU: 3603.91, 0.00257736/step Wall: 3603.91, 0.00257736/step, 2.64466 hours remaining, 209.949219 MB of memory in use. ENERGY: 1306000 620.2176 1801.4395 1764.5599 100.1895 -212420.3688 18229.1070 0.0000 0.0000 34416.8466 -155488.0086 298.4807 -189904.8552 -155399.7007 298.8659 -22.8810 11.0455 560311.3675 3.4641 3.5518 PRESSURE: 1307000 15.9005 126.879 21.1756 126.878 -63.7712 -128.623 21.1765 -128.624 -19.4937 GPRESSURE: 1307000 97.4653 191.542 88.545 30.2476 -106.99 -170.069 52.516 -131.149 32.1114 PRESSAVG: 1307000 3.48991 19.2818 0.0245817 19.2818 -29.2359 12.216 0.0245749 12.216 18.6417 GPRESSAVG: 1307000 3.38655 19.6605 0.0615788 19.5157 -29.3009 12.5282 -0.205679 12.1172 18.7257 TIMING: 1307000 CPU: 3606.47, 0.00256445/step Wall: 3606.47, 0.00256445/step, 2.6307 hours remaining, 209.949219 MB of memory in use. ENERGY: 1307000 595.2942 1829.9604 1760.7417 95.3063 -211733.1449 17929.9465 0.0000 0.0000 34366.2146 -155155.6814 298.0416 -189521.8959 -155070.6654 299.6947 -22.4548 7.5289 562180.9171 -2.3681 -2.3962 PRESSURE: 1308000 -84.4639 25.6428 -42.5533 25.6427 164.856 78.9271 -42.5547 78.9268 -16.9175 GPRESSURE: 1308000 -35.579 111.278 -105.084 -3.3242 258.355 116.273 -62.0436 44.2965 -62.0678 PRESSAVG: 1308000 27.2937 16.7372 -25.98 16.7373 -19.3574 7.45062 -25.98 7.45063 -5.88759 GPRESSAVG: 1308000 27.1063 16.2804 -26.1786 16.9272 -19.2224 7.31602 -26.1012 7.62832 -5.94435 TIMING: 1308000 CPU: 3609.04, 0.00256754/step Wall: 3609.04, 0.00256754/step, 2.63315 hours remaining, 209.949219 MB of memory in use. ENERGY: 1308000 614.7148 1853.2581 1758.9849 104.6620 -212444.3089 18315.7800 0.0000 0.0000 34494.4152 -155302.4937 299.1535 -189796.9090 -155209.4719 299.7318 21.1581 53.5693 559785.1277 0.6829 0.6465 LDB: ============= START OF LOAD BALANCING ============== 3613.07 LDB: ============== END OF LOAD BALANCING =============== 3613.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3613.07 LDB: ============= START OF LOAD BALANCING ============== 3613.33 LDB: Largest compute 5844 load 0.023700 is 19.9% of average load 0.119012 LDB: Average compute 0.001345 is 1.1% of average load 0.119012 LDB: TIME 3613.33 LOAD: AVG 0.119012 MAX 0.158738 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.746 MB LDB: TIME 3613.33 LOAD: AVG 0.119012 MAX 0.158738 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.746 MB LDB: TIME 3613.33 LOAD: AVG 0.119012 MAX 0.158738 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.746 MB LDB: ============== END OF LOAD BALANCING =============== 3613.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3613.34 PRESSURE: 1309000 216.258 164.264 11.1478 164.262 0.00613316 -72.7858 11.1477 -72.7855 27.6949 GPRESSURE: 1309000 255.103 170.645 25.3122 198.048 28.0134 -16.0477 43.747 -118.347 61.4164 PRESSAVG: 1309000 10.9717 18.3355 -21.2329 18.3355 24.7559 -6.28745 -21.2329 -6.28745 -13.4434 GPRESSAVG: 1309000 10.8689 18.877 -20.4846 17.9616 24.9301 -5.97463 -21.4277 -6.30891 -13.5826 TIMING: 1309000 CPU: 3611.62, 0.00257976/step Wall: 3611.62, 0.00257976/step, 2.64497 hours remaining, 209.167969 MB of memory in use. ENERGY: 1309000 585.9709 1838.2316 1748.0141 101.5779 -212721.5866 18404.0483 0.0000 0.0000 34255.5789 -155788.1649 297.0821 -190043.7438 -155708.6792 298.5147 81.3197 114.8444 560401.0371 7.4281 7.4055 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: 1310000 -121.217 -51.3771 -114.954 -51.3768 234.392 124.711 -114.953 124.711 -73.2965 GPRESSURE: 1310000 1.67494 -42.1493 -162.032 -109.912 272.756 132.994 -63.9992 85.9116 -132.821 PRESSAVG: 1310000 27.1143 5.00112 -8.83742 5.00113 -3.99172 40.2297 -8.83745 40.2297 -17.4081 GPRESSAVG: 1310000 27.0888 4.47077 -9.23062 5.31038 -4.48946 39.5596 -8.15137 40.4757 -17.217 TIMING: 1310000 CPU: 3614.29, 0.00266812/step Wall: 3614.29, 0.00266812/step, 2.73482 hours remaining, 209.167969 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: 1310000 613.0211 1753.5777 1764.6745 105.6473 -212710.0634 18287.7612 0.0000 0.0000 34378.7343 -155806.6473 298.1502 -190185.3816 -155718.3771 297.7025 13.2927 47.2033 560157.6771 1.9048 1.7941 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1310000 PRESSURE: 1311000 -71.3896 -75.5589 -5.59859 -75.5594 -103.595 30.8264 -5.59827 30.8255 -210.014 GPRESSURE: 1311000 -10.2574 -42.8414 -69.0045 -76.7424 -125.711 50.6316 64.5573 -27.4199 -148.314 PRESSAVG: 1311000 -12.5669 -6.26644 -6.95753 -6.26637 6.67399 -8.34023 -6.95751 -8.34024 -17.7491 GPRESSAVG: 1311000 -12.7655 -5.68882 -6.98393 -6.61078 6.73105 -8.09246 -7.20364 -8.45688 -17.6283 TIMING: 1311000 CPU: 3616.85, 0.00256391/step Wall: 3616.85, 0.00256391/step, 2.62729 hours remaining, 209.167969 MB of memory in use. ENERGY: 1311000 579.7790 1795.8974 1748.2257 99.0047 -212241.7077 17931.6574 0.0000 0.0000 34408.2974 -155678.8462 298.4066 -190087.1435 -155581.2276 298.1019 -128.3331 -94.7608 561510.1206 -7.8807 -7.8876 PRESSURE: 1312000 -67.6245 -241.496 17.4108 -241.495 32.6956 -51.2776 17.4097 -51.2779 57.4118 GPRESSURE: 1312000 -45.3833 -176.367 30.0424 -288.919 68.8891 -44.2968 -3.23593 12.2936 91.4252 PRESSAVG: 1312000 27.5442 -0.852511 20.2726 -0.852522 9.7466 11.049 20.2726 11.0491 -41.3421 GPRESSAVG: 1312000 27.4964 -0.613553 20.3471 -0.8754 9.97536 11.0358 19.7673 10.8839 -41.6022 TIMING: 1312000 CPU: 3619.41, 0.00255944/step Wall: 3619.41, 0.00255944/step, 2.622 hours remaining, 209.167969 MB of memory in use. ENERGY: 1312000 627.2491 1806.8397 1761.3654 95.9764 -212848.1030 18398.1745 0.0000 0.0000 34522.6332 -155635.8648 299.3982 -190158.4980 -155539.4863 298.5080 7.4943 38.3103 559790.1138 -1.3504 -1.3768 LDB: ============= START OF LOAD BALANCING ============== 3623.44 LDB: ============== END OF LOAD BALANCING =============== 3623.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3623.44 LDB: ============= START OF LOAD BALANCING ============== 3623.7 LDB: Largest compute 5842 load 0.021835 is 18.3% of average load 0.119080 LDB: Average compute 0.001348 is 1.1% of average load 0.119080 LDB: TIME 3623.7 LOAD: AVG 0.11908 MAX 0.158696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 3623.7 LOAD: AVG 0.11908 MAX 0.158696 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 3623.7 LOAD: AVG 0.11908 MAX 0.158696 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3623.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3623.71 PRESSURE: 1313000 22.603 98.1977 -68.3844 98.198 77.437 56.1709 -68.3844 56.1703 101.204 GPRESSURE: 1313000 81.8847 99.4078 -158.152 61.4075 131.79 141.629 46.7078 30.99 87.8095 PRESSAVG: 1313000 18.9853 -11.3119 -0.689832 -11.3119 -12.4631 -6.96432 -0.689827 -6.96436 5.98246 GPRESSAVG: 1313000 19.0426 -11.6435 -1.00222 -11.1332 -12.6656 -7.05679 -0.132438 -6.90753 6.17703 TIMING: 1313000 CPU: 3621.99, 0.00258476/step Wall: 3621.99, 0.00258476/step, 2.64723 hours remaining, 208.968750 MB of memory in use. ENERGY: 1313000 573.7428 1795.0944 1738.8411 101.9282 -212348.0711 18186.6280 0.0000 0.0000 34339.4857 -155612.3508 297.8098 -189951.8366 -155519.3094 299.1807 67.0813 100.4947 560298.1233 4.1682 4.1847 PRESSURE: 1314000 373.493 -38.2845 10.3869 -38.285 132.931 160.67 10.3867 160.671 188.554 GPRESSURE: 1314000 368.034 -35.8074 11.9454 43.2239 225.499 110.765 37.1796 133.912 183.628 PRESSAVG: 1314000 2.90756 14.6204 6.9282 14.6204 0.571848 35.5149 6.92825 35.5149 -3.10802 GPRESSAVG: 1314000 2.71232 14.8418 7.01438 14.4637 0.609182 35.4693 7.04408 35.4103 -3.11902 TIMING: 1314000 CPU: 3624.56, 0.00256254/step Wall: 3624.56, 0.00256254/step, 2.62375 hours remaining, 208.968750 MB of memory in use. ENERGY: 1314000 602.4578 1769.0898 1701.9884 108.2071 -212900.2952 18641.5128 0.0000 0.0000 34337.8853 -155739.1539 297.7959 -190077.0392 -155646.7321 298.4927 231.6592 259.0538 559749.3595 0.1238 0.0675 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 115.579 56.2623 -64.8284 56.2615 46.8995 -72.0454 -64.8274 -72.0451 157.176 GPRESSURE: 1315000 142.794 104.646 46.6421 30.9004 100.79 -72.6575 -124.804 47.3684 155.438 PRESSAVG: 1315000 0.780843 13.4688 -0.298992 13.4688 9.234 -30.0339 -0.298968 -30.0339 -6.8194 GPRESSAVG: 1315000 0.705055 13.7423 -0.42015 13.5863 9.2733 -29.2737 -0.438711 -30.0638 -7.10387 TIMING: 1315000 CPU: 3627.14, 0.00258718/step Wall: 3627.14, 0.00258718/step, 2.64826 hours remaining, 209.093750 MB of memory in use. ENERGY: 1315000 591.1332 1782.6409 1748.8925 96.5955 -212574.1569 18453.8574 0.0000 0.0000 34445.4206 -155455.6167 298.7286 -189901.0373 -155361.2371 298.6668 106.5512 133.0072 561090.7853 1.0651 0.9582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1315000 PRESSURE: 1316000 175.959 114.036 -31.7609 114.036 -237.417 -109.801 -31.76 -109.799 -148.126 GPRESSURE: 1316000 160.839 87.3222 -41.8139 123.541 -170.797 -61.082 17.8859 -97.2675 -88.5191 PRESSAVG: 1316000 0.674542 -24.5168 0.732291 -24.5168 7.22499 -5.31236 0.732341 -5.31238 -11.231 GPRESSAVG: 1316000 0.842784 -24.8194 0.905872 -24.2885 7.25729 -5.64778 1.06084 -5.14877 -11.3687 TIMING: 1316000 CPU: 3629.71, 0.002566/step Wall: 3629.71, 0.002566/step, 2.62588 hours remaining, 209.093750 MB of memory in use. ENERGY: 1316000 592.3683 1776.5645 1754.4309 101.7903 -212183.3731 18180.0250 0.0000 0.0000 34538.6229 -155239.5712 299.5368 -189778.1941 -155144.2393 299.4157 -69.8612 -32.8256 562182.5201 -1.1105 -1.0895 LDB: ============= START OF LOAD BALANCING ============== 3633.73 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3633.73 LDB: =============== DONE WITH MIGRATION ================ 3633.73 LDB: ============= START OF LOAD BALANCING ============== 3633.99 LDB: Largest compute 5844 load 0.023027 is 19.3% of average load 0.119086 LDB: Average compute 0.001347 is 1.1% of average load 0.119086 LDB: TIME 3633.99 LOAD: AVG 0.119086 MAX 0.159175 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.883 MB LDB: TIME 3634 LOAD: AVG 0.119086 MAX 0.159175 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.883 MB LDB: TIME 3634 LOAD: AVG 0.119086 MAX 0.159175 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.883 MB LDB: ============== END OF LOAD BALANCING =============== 3634 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3634 PRESSURE: 1317000 -55.1147 14.8544 -11.0824 14.8539 -86.464 -82.4825 -11.0821 -82.4828 -207.923 GPRESSURE: 1317000 -63.0664 -116.024 -94.5309 122.55 -56.4129 -80.3933 -5.33475 -183.651 -127.416 PRESSAVG: 1317000 30.3392 3.83529 -6.35817 3.83526 18.1568 6.38033 -6.35818 6.38035 -32.394 GPRESSAVG: 1317000 30.3285 3.14702 -6.63157 4.24382 17.799 6.48256 -6.11978 5.98749 -31.9894 TIMING: 1317000 CPU: 3632.29, 0.00257522/step Wall: 3632.29, 0.00257522/step, 2.6346 hours remaining, 210.132812 MB of memory in use. ENERGY: 1317000 604.0289 1738.0963 1757.6437 101.7301 -212152.2426 18150.5758 0.0000 0.0000 34734.6913 -155065.4765 301.2373 -189800.1678 -154970.2380 299.6371 -116.5006 -82.2986 562314.1242 5.3674 5.3794 PRESSURE: 1318000 112.723 -52.8558 -114.987 -52.8555 160.676 -30.7527 -114.987 -30.7514 120.356 GPRESSURE: 1318000 105.316 -101.246 -24.669 -61.3089 243.179 -38.6237 -208.075 -29.3897 157.268 PRESSAVG: 1318000 15.141 -27.8363 14.3597 -27.8363 19.3628 -19.0965 14.3597 -19.0965 -32.7711 GPRESSAVG: 1318000 15.3422 -27.3902 14.8878 -28.6476 19.437 -18.8248 13.8617 -18.7654 -33.0204 TIMING: 1318000 CPU: 3634.84, 0.00255865/step Wall: 3634.84, 0.00255865/step, 2.61693 hours remaining, 210.335938 MB of memory in use. ENERGY: 1318000 594.4213 1777.2003 1728.2658 112.2587 -212353.6822 18230.7240 0.0000 0.0000 34653.2876 -155257.5245 300.5313 -189910.8121 -155163.6873 300.1984 131.2519 168.5876 559527.2220 0.5775 0.5862 PRESSURE: 1319000 -536.679 -34.4088 26.1836 -34.4081 -346.169 61.5444 26.1834 61.5434 -192.864 GPRESSURE: 1319000 -461.038 31.4434 -37.9175 -62.4919 -327.191 67.0634 107.969 78.6413 -191.403 PRESSAVG: 1319000 4.54793 -4.40375 -0.787204 -4.40375 -32.5469 20.6718 -0.787169 20.6718 28.2331 GPRESSAVG: 1319000 4.44615 -4.26896 -0.621954 -3.87455 -32.4475 20.677 -1.00484 20.6733 28.0104 TIMING: 1319000 CPU: 3637.4, 0.00255507/step Wall: 3637.4, 0.00255507/step, 2.61256 hours remaining, 210.335938 MB of memory in use. ENERGY: 1319000 601.1542 1737.0573 1747.9184 116.0830 -212090.0473 17677.4930 0.0000 0.0000 34605.7030 -155604.6383 300.1186 -190210.3414 -155504.5625 299.4085 -358.5708 -326.5441 561410.3243 0.0780 0.0030 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1320000 WRITING COORDINATES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1320000 8.57547 -27.0976 7.00914 -27.0987 -153.335 -101.542 7.0082 -101.541 55.6106 GPRESSURE: 1320000 88.6662 -111.623 -84.7745 63.6173 -136.22 -103.128 25.2966 -166.959 44.6313 PRESSAVG: 1320000 -0.804367 -6.47815 15.0014 -6.47816 -0.657555 -10.208 15.0014 -10.2079 11.6542 GPRESSAVG: 1320000 -0.728643 -6.49258 14.4866 -6.688 -0.947177 -9.95239 15.3911 -10.3436 11.9297 TIMING: 1320000 CPU: 3639.97, 0.00256865/step Wall: 3639.97, 0.00256865/step, 2.62573 hours remaining, 210.460938 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: 1320000 582.2983 1795.8264 1748.8211 110.3139 -212928.2845 18341.6601 0.0000 0.0000 34592.0303 -155757.3343 300.0000 -190349.3646 -155663.5189 298.4288 -29.7164 -0.9741 561578.0559 3.3974 3.4180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1320000 WRITING VELOCITIES TO RESTART FILE AT STEP 1320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3644 LDB: ============== END OF LOAD BALANCING =============== 3644 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3644 LDB: ============= START OF LOAD BALANCING ============== 3644.26 LDB: Largest compute 5844 load 0.021390 is 18.0% of average load 0.119070 LDB: Average compute 0.001344 is 1.1% of average load 0.119070 LDB: TIME 3644.26 LOAD: AVG 0.11907 MAX 0.159104 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.445 MB LDB: TIME 3644.26 LOAD: AVG 0.11907 MAX 0.159104 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: TIME 3644.26 LOAD: AVG 0.11907 MAX 0.159104 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.648 MB LDB: ============== END OF LOAD BALANCING =============== 3644.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3644.27 PRESSURE: 1321000 -391.701 -65.4862 101.791 -65.4864 -219.493 -100.07 101.792 -100.071 -138.809 GPRESSURE: 1321000 -329.258 -127.041 141.861 -55.0941 -144.691 -153.294 95.9575 -37.6935 -165.649 PRESSAVG: 1321000 -1.05047 4.86033 18.8253 4.86033 -4.425 2.41436 18.8254 2.41439 13.0568 GPRESSAVG: 1321000 -1.18543 4.81043 18.8596 5.02365 -4.4309 1.71872 19.4527 2.88028 13.0772 TIMING: 1321000 CPU: 3642.55, 0.00258254/step Wall: 3642.55, 0.00258254/step, 2.63921 hours remaining, 208.910156 MB of memory in use. ENERGY: 1321000 590.7068 1767.5787 1740.5374 110.1567 -212062.7968 18032.2132 0.0000 0.0000 34455.9838 -155365.6201 298.8202 -189821.6039 -155270.8626 298.3981 -250.0008 -213.1995 562150.2090 2.5271 2.4870 PRESSURE: 1322000 -142.156 -38.1741 21.5205 -38.1733 92.204 -180.888 21.5197 -180.887 -66.1708 GPRESSURE: 1322000 -55.1046 -91.6556 -8.2517 -58.9444 74.7298 -93.9598 19.4503 -193.697 -31.442 PRESSAVG: 1322000 -25.2064 23.9845 25.3611 23.9844 16.7392 24.2371 25.3611 24.2371 2.23385 GPRESSAVG: 1322000 -24.9437 23.9929 25.3385 24.2373 16.7619 24.3483 25.1432 23.9141 2.05957 TIMING: 1322000 CPU: 3645.11, 0.00255823/step Wall: 3645.11, 0.00255823/step, 2.61366 hours remaining, 209.113281 MB of memory in use. ENERGY: 1322000 630.2987 1780.7716 1742.5378 95.0213 -212677.8108 18342.8119 0.0000 0.0000 34508.3554 -155578.0141 299.2744 -190086.3696 -155489.5005 299.7649 -38.7077 -3.9390 562082.7108 -2.0778 -2.0407 PRESSURE: 1323000 111.856 -82.5632 -160.803 -82.5635 315.922 -15.3284 -160.803 -15.3287 123.873 GPRESSURE: 1323000 161.007 -37.4818 -88.1755 -77.7678 364.235 -14.1634 -231.022 19.7612 120.917 PRESSAVG: 1323000 -29.7079 -23.6103 -15.6007 -23.6103 11.9101 -1.33707 -15.6007 -1.33706 23.5188 GPRESSAVG: 1323000 -29.6942 -23.4029 -15.4126 -23.4767 12.1364 -1.21813 -15.9008 -0.752717 23.3852 TIMING: 1323000 CPU: 3647.68, 0.00257052/step Wall: 3647.68, 0.00257052/step, 2.62551 hours remaining, 209.113281 MB of memory in use. ENERGY: 1323000 595.0403 1758.7806 1739.0163 99.8200 -213017.9116 18675.4273 0.0000 0.0000 34535.6582 -155614.1688 299.5111 -190149.8270 -155522.8346 298.2398 183.8834 215.3864 561648.1683 1.9070 1.9425 PRESSURE: 1324000 -281.794 50.5677 43.3661 50.5677 -459.738 -169.08 43.366 -169.079 -140.465 GPRESSURE: 1324000 -261.511 135.906 11.3868 34.0464 -381.641 -52.3243 -30.0376 -177.241 -127.977 PRESSAVG: 1324000 1.44753 -25.8052 12.9078 -25.8052 -0.195608 -13.194 12.9078 -13.1941 -7.89821 GPRESSAVG: 1324000 1.24403 -25.6577 12.4722 -25.9349 0.221115 -13.0958 13.1844 -13.6929 -7.60614 TIMING: 1324000 CPU: 3650.25, 0.00257392/step Wall: 3650.25, 0.00257392/step, 2.62826 hours remaining, 209.113281 MB of memory in use. ENERGY: 1324000 613.5119 1819.5346 1730.1633 97.3804 -212154.0225 17821.0483 0.0000 0.0000 34562.0783 -155510.3058 299.7403 -190072.3841 -155413.0915 298.9038 -293.9991 -257.0431 562763.6825 -2.2154 -2.0470 LDB: ============= START OF LOAD BALANCING ============== 3654.28 LDB: ============== END OF LOAD BALANCING =============== 3654.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3654.28 LDB: ============= START OF LOAD BALANCING ============== 3654.54 LDB: Largest compute 5844 load 0.022072 is 18.5% of average load 0.119037 LDB: Average compute 0.001343 is 1.1% of average load 0.119037 LDB: TIME 3654.55 LOAD: AVG 0.119037 MAX 0.159891 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 3654.55 LOAD: AVG 0.119037 MAX 0.159891 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 3654.55 LOAD: AVG 0.119037 MAX 0.159891 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3654.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3654.55 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1325000 WRITING COORDINATES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1325000 -180.229 -43.5447 -72.7702 -43.5445 20.8415 -102.825 -72.7703 -102.825 -11.1563 GPRESSURE: 1325000 -175.713 57.7274 -75.6506 -21.2138 67.5427 -64.1837 -45.9822 -224.378 44.6172 PRESSAVG: 1325000 -11.9396 -14.9627 -0.983843 -14.9627 -33.2025 30.1595 -0.983861 30.1595 35.2798 GPRESSAVG: 1325000 -11.6638 -15.2225 -1.11716 -15.0277 -33.2898 30.094 -0.751004 30.2049 35.3121 TIMING: 1325000 CPU: 3652.92, 0.002667/step Wall: 3652.92, 0.002667/step, 2.72256 hours remaining, 210.449219 MB of memory in use. ENERGY: 1325000 596.3000 1769.5355 1758.3304 106.5561 -212580.1870 18169.4927 0.0000 0.0000 34593.2642 -155586.7081 300.0107 -190179.9723 -155499.7598 298.4997 -56.8478 -21.1843 560571.2668 -3.2874 -3.2139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1325000 WRITING VELOCITIES TO RESTART FILE AT STEP 1325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1326000 -95.3902 90.2093 -34.969 90.2108 78.2911 -220.343 -34.9695 -220.345 138.508 GPRESSURE: 1326000 -85.5974 71.693 -38.3257 98.5933 137.932 -217.762 -17.4516 -164.542 182.374 PRESSAVG: 1326000 -36.6581 13.2209 -6.0893 13.2208 7.56285 21.1982 -6.0893 21.1982 33.1296 GPRESSAVG: 1326000 -36.7307 13.4876 -5.75437 12.9075 7.69245 21.8042 -6.41679 20.8165 33.1668 TIMING: 1326000 CPU: 3655.5, 0.00257574/step Wall: 3655.5, 0.00257574/step, 2.62868 hours remaining, 210.449219 MB of memory in use. ENERGY: 1326000 581.3220 1772.9746 1729.4865 104.6575 -212516.0310 18494.5046 0.0000 0.0000 34280.1379 -155552.9479 297.2951 -189833.0858 -155461.4518 298.5458 40.4696 78.2361 563150.3875 1.3448 1.3762 PRESSURE: 1327000 -161.726 -129.26 89.1471 -129.26 87.6775 118.536 89.1484 118.538 268.187 GPRESSURE: 1327000 -48.5224 -150.844 92.6999 -149.955 73.2294 87.7989 33.2096 156.174 272.887 PRESSAVG: 1327000 -30.957 12.9265 1.42139 12.9265 -15.5105 -26.9928 1.42139 -26.9928 46.266 GPRESSAVG: 1327000 -31.0392 12.484 1.75737 13.2303 -15.4447 -27.674 1.32679 -26.7272 46.3317 TIMING: 1327000 CPU: 3658.06, 0.00256533/step Wall: 3658.06, 0.00256533/step, 2.61734 hours remaining, 210.449219 MB of memory in use. ENERGY: 1327000 580.1985 1736.8184 1758.7211 90.5492 -212419.8803 18256.9766 0.0000 0.0000 34646.2520 -155350.3645 300.4703 -189996.6165 -155261.3610 299.1275 64.7127 99.1979 559171.9625 -0.0671 -0.0507 PRESSURE: 1328000 -16.0545 -88.9252 104.074 -88.9246 458.802 44.2248 104.073 44.2237 90.2881 GPRESSURE: 1328000 -72.2301 -22.6382 104.298 -107.206 517.961 71.1291 46.0563 23.9504 188.873 PRESSAVG: 1328000 -23.3097 8.68032 33.35 8.68033 6.37901 9.00635 33.35 9.00633 12.1941 GPRESSAVG: 1328000 -23.2091 8.65332 32.7171 8.48061 6.24336 9.31455 33.7344 8.55491 12.0067 TIMING: 1328000 CPU: 3660.63, 0.00257053/step Wall: 3660.63, 0.00257053/step, 2.62194 hours remaining, 210.449219 MB of memory in use. ENERGY: 1328000 605.1695 1769.7087 1731.0090 107.8698 -212509.3472 18453.8112 0.0000 0.0000 34468.1951 -155373.5839 298.9261 -189841.7790 -155280.9355 299.0348 177.6787 211.5346 559789.3102 -1.5788 -1.6530 LDB: ============= START OF LOAD BALANCING ============== 3664.66 LDB: ============== END OF LOAD BALANCING =============== 3664.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3664.66 LDB: ============= START OF LOAD BALANCING ============== 3664.92 LDB: Largest compute 5844 load 0.022634 is 19.0% of average load 0.119072 LDB: Average compute 0.001346 is 1.1% of average load 0.119072 LDB: TIME 3664.93 LOAD: AVG 0.119072 MAX 0.160088 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.77 MB LDB: TIME 3664.93 LOAD: AVG 0.119072 MAX 0.160088 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: TIME 3664.93 LOAD: AVG 0.119072 MAX 0.160088 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.84 MB LDB: ============== END OF LOAD BALANCING =============== 3664.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3664.93 PRESSURE: 1329000 65.066 -49.5628 -175.247 -49.5628 -39.0822 -56.9342 -175.248 -56.934 79.1308 GPRESSURE: 1329000 128.014 -70.5839 -196.552 -9.58334 47.7459 -35.228 -154.575 -54.462 31.3307 PRESSAVG: 1329000 -28.4948 -7.06444 -26.0568 -7.06448 16.6356 -14.0866 -26.0568 -14.0866 -9.27167 GPRESSAVG: 1329000 -28.6388 -7.19314 -25.9833 -7.19214 16.6831 -14.1175 -26.0388 -14.1998 -9.24485 TIMING: 1329000 CPU: 3663.22, 0.00258969/step Wall: 3663.22, 0.00258969/step, 2.64076 hours remaining, 207.218750 MB of memory in use. ENERGY: 1329000 590.3562 1764.3950 1724.4945 101.3637 -212361.1828 18234.8587 0.0000 0.0000 34296.1059 -155649.6090 297.4336 -189945.7148 -155558.8391 298.5574 35.0382 69.0302 560858.9090 -7.0436 -7.0668 PRESSURE: 1330000 66.7766 -5.04752 102.019 -5.04794 -216.064 85.2058 102.019 85.2054 -10.1958 GPRESSURE: 1330000 96.2053 20.6197 112.452 32.1253 -178.491 52.837 103.385 20.0189 28.6073 PRESSAVG: 1330000 8.77553 -27.9269 -14.4484 -27.927 -4.72969 -4.72286 -14.4484 -4.72287 14.2387 GPRESSAVG: 1330000 8.64582 -27.8142 -14.7916 -27.821 -4.4731 -4.61911 -14.1417 -4.7705 14.0388 TIMING: 1330000 CPU: 3665.8, 0.00257525/step Wall: 3665.8, 0.00257525/step, 2.62532 hours remaining, 207.421875 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: 1330000 623.1702 1793.6713 1751.2117 110.4627 -212349.2012 18266.4796 0.0000 0.0000 34476.4974 -155327.7082 298.9981 -189804.2056 -155238.4160 299.0254 -53.1610 -17.8928 563215.6919 6.0948 6.0705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1330000 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: 1331000 -127.876 76.1521 -150.225 76.1519 -200.14 133.313 -150.226 133.314 147.557 GPRESSURE: 1331000 -108.903 120.105 -162.266 -4.76798 -164.637 140.362 -165.044 126.461 200.684 PRESSAVG: 1331000 35.899 -8.32873 21.9585 -8.32871 -13.1295 1.95737 21.9585 1.95729 -8.2661 GPRESSAVG: 1331000 36.1884 -8.14022 22.1803 -8.24142 -13.308 1.72109 21.6669 2.36423 -8.21566 TIMING: 1331000 CPU: 3668.41, 0.00261812/step Wall: 3668.41, 0.00261812/step, 2.6683 hours remaining, 207.421875 MB of memory in use. ENERGY: 1331000 593.0118 1772.9895 1764.6157 100.2691 -212515.9084 18298.0309 0.0000 0.0000 34552.6604 -155434.3310 299.6586 -189986.9914 -155340.0433 298.9083 -60.1531 -24.2855 561657.9497 4.8345 4.8882 PRESSURE: 1332000 -36.1593 27.9009 101.035 27.9015 -48.1028 -24.6361 101.034 -24.6362 348.757 GPRESSURE: 1332000 -18.9997 -23.1732 103.676 28.759 6.16832 -49.174 138.394 -2.55229 387.978 PRESSAVG: 1332000 10.7245 1.00698 49.1169 1.007 -19.2716 -17.6466 49.1169 -17.6466 18.3027 GPRESSAVG: 1332000 10.8744 0.689735 49.2096 0.871734 -19.1637 -17.7522 48.7755 -17.8873 18.4184 TIMING: 1332000 CPU: 3670.99, 0.00257598/step Wall: 3670.99, 0.00257598/step, 2.62463 hours remaining, 207.421875 MB of memory in use. ENERGY: 1332000 562.8140 1820.6469 1755.8400 102.2209 -212851.0090 18586.2101 0.0000 0.0000 34725.0931 -155298.1840 301.1540 -190023.2771 -155208.7292 298.9247 88.1649 125.0489 562042.3249 3.2519 3.3764 LDB: ============= START OF LOAD BALANCING ============== 3675.02 LDB: ============== END OF LOAD BALANCING =============== 3675.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3675.02 LDB: ============= START OF LOAD BALANCING ============== 3675.28 LDB: Largest compute 5842 load 0.022459 is 18.9% of average load 0.119125 LDB: Average compute 0.001342 is 1.1% of average load 0.119125 LDB: TIME 3675.28 LOAD: AVG 0.119125 MAX 0.157741 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.535 MB LDB: TIME 3675.28 LOAD: AVG 0.119125 MAX 0.157741 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: TIME 3675.28 LOAD: AVG 0.119125 MAX 0.157741 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: ============== END OF LOAD BALANCING =============== 3675.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3675.29 PRESSURE: 1333000 85.0267 11.5877 45.7617 11.5872 149.78 15.9908 45.7606 15.9915 99.3149 GPRESSURE: 1333000 101.913 -37.0869 67.0666 37.0208 154.33 -7.55346 49.4081 -6.51583 188.086 PRESSAVG: 1333000 -12.6211 -17.6419 19.1561 -17.6418 -21.1465 0.216984 19.1561 0.216991 22.4863 GPRESSAVG: 1333000 -12.4612 -17.4478 19.1106 -17.9307 -21.3488 0.497352 19.4128 0.185777 22.5503 TIMING: 1333000 CPU: 3673.59, 0.00259885/step Wall: 3673.59, 0.00259885/step, 2.64721 hours remaining, 211.398438 MB of memory in use. ENERGY: 1333000 623.9635 1739.8026 1769.0283 101.1011 -212430.4451 18387.9392 0.0000 0.0000 34585.9845 -155222.6259 299.9476 -189808.6103 -155124.5587 299.9593 111.3740 148.1096 561019.5083 -3.7604 -3.7532 PRESSURE: 1334000 -99.8733 1.9148 -49.1497 1.91513 -220.662 -123.485 -49.1503 -123.484 -58.4807 GPRESSURE: 1334000 -67.4965 19.6428 -110.419 -15.7997 -122.321 -118.594 -35.3283 -12.3519 -97.8625 PRESSAVG: 1334000 -3.00866 -9.2581 15.4834 -9.25809 22.4971 -30.1012 15.4834 -30.1012 -8.0609 GPRESSAVG: 1334000 -3.09718 -9.36613 15.6903 -9.62605 22.3997 -29.7813 15.3432 -30.152 -8.19098 TIMING: 1334000 CPU: 3676.16, 0.00257234/step Wall: 3676.16, 0.00257234/step, 2.6195 hours remaining, 211.601562 MB of memory in use. ENERGY: 1334000 581.5915 1761.0188 1768.0032 108.2569 -211845.5640 17982.6526 0.0000 0.0000 34388.2680 -155255.7730 298.2329 -189644.0410 -155163.5697 299.5966 -126.3385 -95.8934 562733.2437 3.8092 3.7038 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: 1335000 -231.851 -33.6712 107.086 -33.6733 -241.85 2.65153 107.086 2.65138 -165.52 GPRESSURE: 1335000 -185.28 -64.9254 120.431 17.301 -168.811 7.34411 149.206 -64.6579 -193.528 PRESSAVG: 1335000 -3.30888 -42.782 44.8132 -42.782 12.2937 -3.07338 44.8132 -3.07333 -11.4433 GPRESSAVG: 1335000 -3.27339 -42.7105 44.376 -42.4981 12.3469 -3.5065 45.3277 -3.32936 -11.4887 TIMING: 1335000 CPU: 3678.76, 0.0025986/step Wall: 3678.76, 0.0025986/step, 2.64552 hours remaining, 211.601562 MB of memory in use. ENERGY: 1335000 626.0683 1810.7594 1738.5306 102.7757 -211999.9803 18078.2849 0.0000 0.0000 34464.5017 -155179.0597 298.8940 -189643.5614 -155086.2006 300.0223 -213.0736 -182.5399 561875.6210 -0.8195 -0.8051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1335000 PRESSURE: 1336000 -116.158 -4.32728 -129.646 -4.32748 150.921 -29.5071 -129.646 -29.5087 137.271 GPRESSURE: 1336000 -102.752 8.52642 -137.198 5.30059 195.469 -49.9894 -93.5607 -33.6952 177.526 PRESSAVG: 1336000 -26.374 -21.1352 -0.541607 -21.1352 28.2262 -16.4501 -0.541644 -16.4501 20.8258 GPRESSAVG: 1336000 -26.397 -21.3985 -0.0781506 -21.0169 28.4243 -16.0702 -0.990831 -16.5565 20.765 TIMING: 1336000 CPU: 3681.34, 0.00257604/step Wall: 3681.34, 0.00257604/step, 2.62184 hours remaining, 211.601562 MB of memory in use. ENERGY: 1336000 604.2967 1780.0412 1764.8160 103.6005 -212562.0273 18414.1426 0.0000 0.0000 34595.1125 -155300.0178 300.0268 -189895.1303 -155206.4605 298.9803 57.3445 90.0810 561403.7130 7.5593 7.5975 LDB: ============= START OF LOAD BALANCING ============== 3685.37 LDB: ============== END OF LOAD BALANCING =============== 3685.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3685.37 LDB: ============= START OF LOAD BALANCING ============== 3685.63 LDB: Largest compute 5844 load 0.020767 is 17.4% of average load 0.119090 LDB: Average compute 0.001339 is 1.1% of average load 0.119090 LDB: TIME 3685.63 LOAD: AVG 0.11909 MAX 0.158505 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.766 MB LDB: TIME 3685.63 LOAD: AVG 0.11909 MAX 0.158505 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: TIME 3685.63 LOAD: AVG 0.11909 MAX 0.158505 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3685.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3685.64 PRESSURE: 1337000 -23.0635 103.568 10.3114 103.567 -17.3168 -16.2462 10.3114 -16.2466 -90.0614 GPRESSURE: 1337000 64.785 75.656 -61.6971 56.5358 -42.2267 -7.71239 56.8296 35.9574 -64.0862 PRESSAVG: 1337000 45.2248 22.3921 0.350143 22.3921 -8.60891 17.2641 0.350113 17.264 -35.5761 GPRESSAVG: 1337000 45.3608 22.7106 -0.0525565 22.3339 -8.62459 17.2679 0.60952 17.4599 -35.9839 TIMING: 1337000 CPU: 3683.92, 0.00257972/step Wall: 3683.92, 0.00257972/step, 2.62486 hours remaining, 209.808594 MB of memory in use. ENERGY: 1337000 616.5515 1774.7898 1761.3335 104.0224 -212274.0694 18243.7945 0.0000 0.0000 34733.7291 -155039.8485 301.2289 -189773.5777 -154938.2028 299.7520 -43.4806 -13.8426 561662.0623 0.3466 0.2508 PRESSURE: 1338000 -35.5897 119.363 58.1015 119.362 -145.222 279.081 58.1018 279.081 90.1087 GPRESSURE: 1338000 -48.2069 136.831 95.2911 86.6835 -67.0456 245.973 -68.1651 272.713 129.486 PRESSAVG: 1338000 32.4032 33.9907 -31.5578 33.9907 -28.1214 3.56095 -31.5579 3.5609 -10.1066 GPRESSAVG: 1338000 32.0686 33.7281 -31.4647 33.7434 -28.2812 3.07303 -31.6624 3.44303 -9.63341 TIMING: 1338000 CPU: 3686.48, 0.00256627/step Wall: 3686.48, 0.00256627/step, 2.61047 hours remaining, 209.949219 MB of memory in use. ENERGY: 1338000 648.1638 1778.9530 1760.6158 95.5303 -212164.5792 18194.6787 0.0000 0.0000 34720.9859 -154965.6517 301.1184 -189686.6376 -154875.9864 300.5289 -30.2343 4.7443 561963.7240 -1.9416 -1.9487 PRESSURE: 1339000 11.5847 -100.704 38.0146 -100.703 -372.237 78.1757 38.0144 78.1748 -135.41 GPRESSURE: 1339000 82.2233 -84.18 37.5217 -124.978 -357.352 74.6637 119.843 199.452 -121.313 PRESSAVG: 1339000 17.0496 -13.207 -23.766 -13.207 -43.0088 17.5863 -23.7659 17.5862 15.2007 GPRESSAVG: 1339000 17.2636 -13.0374 -23.643 -13.2182 -42.7917 18.0236 -23.5231 17.7269 15.1795 TIMING: 1339000 CPU: 3689.07, 0.00258791/step Wall: 3689.07, 0.00258791/step, 2.63176 hours remaining, 209.949219 MB of memory in use. ENERGY: 1339000 592.8285 1826.0754 1730.5260 109.0038 -212154.1551 18076.8373 0.0000 0.0000 34592.0537 -155226.8304 300.0002 -189818.8841 -155132.6414 299.8252 -165.3539 -132.1470 560615.9979 -3.5862 -3.4495 WRITING VELOCITIES TO RESTART FILE AT STEP 1340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1340000 197.41 4.3253 18.1071 4.32382 49.4601 87.5923 18.1075 87.5929 -84.9227 GPRESSURE: 1340000 211.1 -30.8493 -42.1656 -34.0867 97.2521 105.048 25.1757 95.8428 -60.2583 PRESSAVG: 1340000 57.8657 -18.6409 0.605964 -18.6409 -14.9781 21.4798 0.605965 21.4798 -28.9244 GPRESSAVG: 1340000 57.7347 -19.2192 0.755085 -18.3768 -15.1474 21.5313 0.410767 21.7469 -28.9261 TIMING: 1340000 CPU: 3691.71, 0.00263547/step Wall: 3691.71, 0.00263547/step, 2.67939 hours remaining, 209.949219 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: 1340000 610.2901 1771.3815 1751.6690 102.2740 -212615.3508 18318.4391 0.0000 0.0000 34684.7083 -155376.5889 300.8038 -190061.2971 -155280.6842 300.0277 53.9825 82.6979 560404.4277 4.6544 4.5537 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 LDB: ============= START OF LOAD BALANCING ============== 3695.89 LDB: ============== END OF LOAD BALANCING =============== 3695.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3695.9 LDB: ============= START OF LOAD BALANCING ============== 3696.15 LDB: Largest compute 5844 load 0.021419 is 18.0% of average load 0.119135 LDB: Average compute 0.001347 is 1.1% of average load 0.119135 LDB: TIME 3696.16 LOAD: AVG 0.119135 MAX 0.160061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.258 MB LDB: TIME 3696.16 LOAD: AVG 0.119135 MAX 0.160061 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.402 MB LDB: TIME 3696.16 LOAD: AVG 0.119135 MAX 0.160061 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.402 MB LDB: ============== END OF LOAD BALANCING =============== 3696.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3696.16 PRESSURE: 1341000 68.2587 98.8489 12.1017 98.8483 -41.383 42.8465 12.1006 42.8456 -36.8666 GPRESSURE: 1341000 61.9598 100.197 -1.98321 73.8227 13.981 105.97 28.8802 -6.33469 17.105 PRESSAVG: 1341000 -43.4846 37.5392 -3.21472 37.5392 36.6657 45.0259 -3.21473 45.0259 21.3952 GPRESSAVG: 1341000 -43.3136 38.189 -3.52101 37.6024 36.2798 45.3221 -3.37017 44.5099 21.572 TIMING: 1341000 CPU: 3694.46, 0.00274907/step Wall: 3694.46, 0.00274907/step, 2.79413 hours remaining, 209.796875 MB of memory in use. ENERGY: 1341000 598.3637 1798.5442 1759.0799 99.7355 -212429.0495 18237.4484 0.0000 0.0000 34601.6595 -155334.2184 300.0835 -189935.8779 -155238.2511 299.3490 -3.3303 31.0153 560918.2009 4.8588 4.8461 PRESSURE: 1342000 -442.308 138.457 -78.1949 138.457 -163.821 -105.1 -78.1948 -105.1 -34.2307 GPRESSURE: 1342000 -416.585 206.239 6.22941 104.009 -168.997 -157.959 -89.561 -21.0062 51.4851 PRESSAVG: 1342000 7.08179 30.1449 4.42447 30.1449 4.68291 -13.6155 4.42447 -13.6155 0.986663 GPRESSAVG: 1342000 7.02716 29.9771 4.50723 30.0047 5.1198 -13.6078 4.90245 -13.4886 0.774812 TIMING: 1342000 CPU: 3697.03, 0.002571/step Wall: 3697.03, 0.002571/step, 2.61242 hours remaining, 210.000000 MB of memory in use. ENERGY: 1342000 621.8367 1828.5312 1760.1986 104.3961 -212146.0400 17924.9398 0.0000 0.0000 34541.6497 -155364.4879 299.5631 -189906.1375 -155270.4780 299.5431 -213.4531 -178.0323 560966.1047 4.2505 4.3073 PRESSURE: 1343000 -372.546 123.641 -7.65706 123.64 111.358 133.569 -7.6569 133.567 51.1061 GPRESSURE: 1343000 -304.863 127.295 -44.8928 127.731 120.495 140.008 -16.9756 180.465 67.9849 PRESSAVG: 1343000 29.0005 6.29398 16.9502 6.29395 -9.73329 18.9225 16.9502 18.9225 -2.76279 GPRESSAVG: 1343000 29.1842 5.95184 16.8922 6.66818 -9.74574 18.9184 16.9306 18.7628 -2.86423 TIMING: 1343000 CPU: 3699.6, 0.00257371/step Wall: 3699.6, 0.00257371/step, 2.61446 hours remaining, 210.000000 MB of memory in use. ENERGY: 1343000 610.1737 1794.5417 1748.8525 106.1170 -212385.3114 18237.3430 0.0000 0.0000 34433.8159 -155454.4676 298.6279 -189888.2835 -155358.7628 299.0268 -70.0272 -38.7945 562683.0674 5.5015 5.5247 PRESSURE: 1344000 207.295 -17.2591 -56.1995 -17.2584 38.0208 -20.1518 -56.2008 -20.1528 -42.1378 GPRESSURE: 1344000 209.328 -3.57325 -38.7488 -42.6524 97.9789 29.2361 -96.2764 -49.304 -6.39457 PRESSAVG: 1344000 11.8388 -10.7544 -21.2336 -10.7544 -9.64594 -14.8456 -21.2336 -14.8456 14.9313 GPRESSAVG: 1344000 11.6939 -10.4864 -21.1262 -10.7984 -9.64123 -14.9863 -21.3104 -14.6285 15.1602 TIMING: 1344000 CPU: 3702.19, 0.00258644/step Wall: 3702.19, 0.00258644/step, 2.62667 hours remaining, 210.000000 MB of memory in use. ENERGY: 1344000 578.1027 1767.6804 1750.2648 112.5572 -212247.9265 18242.1344 0.0000 0.0000 34269.2671 -155527.9199 297.2009 -189797.1870 -155430.7911 299.2000 67.7259 100.3041 560927.0695 5.7081 5.7376 LDB: ============= START OF LOAD BALANCING ============== 3706.22 LDB: ============== END OF LOAD BALANCING =============== 3706.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3706.22 LDB: ============= START OF LOAD BALANCING ============== 3706.48 LDB: Largest compute 5842 load 0.021729 is 18.3% of average load 0.119060 LDB: Average compute 0.001346 is 1.1% of average load 0.119060 LDB: TIME 3706.48 LOAD: AVG 0.11906 MAX 0.161107 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.629 MB LDB: TIME 3706.48 LOAD: AVG 0.11906 MAX 0.161107 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.629 MB LDB: TIME 3706.48 LOAD: AVG 0.11906 MAX 0.161107 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3706.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3706.49 PRESSURE: 1345000 -104.284 -122.665 1.01811 -122.665 -141.874 189.045 1.01751 189.045 -202.018 GPRESSURE: 1345000 -67.3581 -189.241 28.7564 -152.725 -110.861 96.6771 -56.6184 166.494 -177.053 PRESSAVG: 1345000 -18.9085 -0.519937 11.1141 -0.519978 -3.27418 40.4866 11.1141 40.4866 47.291 GPRESSAVG: 1345000 -18.8685 -0.708078 11.3858 -0.685251 -3.33394 40.5504 10.8079 39.8489 46.9358 TIMING: 1345000 CPU: 3704.78, 0.00259054/step Wall: 3704.78, 0.00259054/step, 2.63012 hours remaining, 210.128906 MB of memory in use. ENERGY: 1345000 610.2763 1783.0709 1753.2709 92.4512 -212558.4874 18277.5539 0.0000 0.0000 34477.1242 -155564.7399 299.0035 -190041.8641 -155465.4893 298.5784 -149.3922 -118.4239 561564.3505 8.3694 8.2445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1345000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1345000 WRITING COORDINATES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1346000 -232.608 -149.854 -108.267 -149.854 26.5911 47.4984 -108.266 47.4963 55.5389 GPRESSURE: 1346000 -227.3 -205.921 -99.5403 -100.952 81.195 62.6971 -186.991 105.609 103.993 PRESSAVG: 1346000 10.3823 -25.4269 4.69251 -25.4269 24.7599 19.4502 4.69248 19.4502 -39.6714 GPRESSAVG: 1346000 10.3825 -25.0652 4.89831 -25.3897 24.6011 19.7725 4.24479 19.6992 -39.4274 TIMING: 1346000 CPU: 3707.39, 0.00261118/step Wall: 3707.39, 0.00261118/step, 2.65034 hours remaining, 210.128906 MB of memory in use. ENERGY: 1346000 595.5609 1781.6525 1765.8420 106.2677 -212445.9441 18283.7040 0.0000 0.0000 34527.0517 -155385.8654 299.4365 -189912.9170 -155291.3248 298.7305 -50.1594 -14.0373 561308.5716 -1.5097 -1.4812 PRESSURE: 1347000 -207.436 -44.8222 190.296 -44.8222 -333.313 10.8088 190.297 10.8087 -290.494 GPRESSURE: 1347000 -210.113 -1.96343 182.472 -32.2211 -240.674 20.832 190.102 -30.3999 -288.153 PRESSAVG: 1347000 -12.2714 -11.2628 1.37774 -11.2628 33.4654 -4.9423 1.37777 -4.9423 -12.7933 GPRESSAVG: 1347000 -12.2808 -10.9591 0.662169 -11.2762 33.6991 -5.04954 1.88145 -4.84699 -13.1103 TIMING: 1347000 CPU: 3709.94, 0.00255635/step Wall: 3709.94, 0.00255635/step, 2.59399 hours remaining, 210.128906 MB of memory in use. ENERGY: 1347000 574.9526 1828.7091 1737.6571 117.5393 -212118.7497 17733.4855 0.0000 0.0000 34782.2025 -155344.2035 301.6493 -190126.4061 -155245.9406 299.6503 -277.0809 -246.3133 562527.6797 2.8002 2.7693 PRESSURE: 1348000 -106.469 -92.7795 18.4991 -92.7808 -5.94967 -48.5616 18.4997 -48.5604 -472.13 GPRESSURE: 1348000 -88.9435 -134.542 -54.004 -110.549 34.3099 -22.5431 134.112 -52.7774 -422.008 PRESSAVG: 1348000 -2.4165 -14.3292 3.21771 -14.3292 29.2311 -8.21833 3.21773 -8.21832 -21.4119 GPRESSAVG: 1348000 -2.09112 -14.8439 3.60992 -14.1522 29.0773 -8.10303 2.73333 -8.20687 -21.3106 TIMING: 1348000 CPU: 3712.52, 0.00257612/step Wall: 3712.52, 0.00257612/step, 2.61333 hours remaining, 210.128906 MB of memory in use. ENERGY: 1348000 618.4552 1779.0752 1730.7450 91.0044 -212216.4899 18131.9830 0.0000 0.0000 34463.9920 -155401.2352 298.8896 -189865.2272 -155303.4578 299.1960 -194.8495 -158.8805 562139.9795 1.8009 1.8919 LDB: ============= START OF LOAD BALANCING ============== 3716.55 LDB: ============== END OF LOAD BALANCING =============== 3716.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3716.55 LDB: ============= START OF LOAD BALANCING ============== 3716.81 LDB: Largest compute 5842 load 0.020990 is 17.6% of average load 0.119147 LDB: Average compute 0.001348 is 1.1% of average load 0.119147 LDB: TIME 3716.81 LOAD: AVG 0.119147 MAX 0.158365 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.445 MB LDB: TIME 3716.81 LOAD: AVG 0.119147 MAX 0.158365 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: TIME 3716.81 LOAD: AVG 0.119147 MAX 0.158365 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.516 MB LDB: ============== END OF LOAD BALANCING =============== 3716.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3716.82 PRESSURE: 1349000 -23.7555 133.456 -136.632 133.456 -18.7443 47.7874 -136.632 47.788 -145.464 GPRESSURE: 1349000 29.8585 146.776 -163.383 142.719 -27.4238 75.4044 -93.5046 -6.98787 -79.9741 PRESSAVG: 1349000 44.3987 -7.48438 -17.3151 -7.48439 -1.62537 5.39684 -17.3151 5.39689 -35.0677 GPRESSAVG: 1349000 43.8992 -7.27929 -17.0608 -7.49391 -1.45002 5.02428 -17.6666 5.14718 -34.8971 TIMING: 1349000 CPU: 3715.1, 0.00258228/step Wall: 3715.1, 0.00258228/step, 2.61886 hours remaining, 210.511719 MB of memory in use. ENERGY: 1349000 612.6013 1811.8999 1759.9568 97.9927 -212396.3524 18257.0179 0.0000 0.0000 34440.3120 -155416.5718 298.6842 -189856.8838 -155329.5761 299.1493 -62.6546 -25.8465 562039.9926 2.5685 2.5174 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 6.61473 -20.8896 95.7627 -20.8895 -280.229 93.8615 95.7626 93.8626 -7.20489 GPRESSURE: 1350000 -58.4717 -37.8706 103.035 46.3748 -205.169 53.7998 136.713 104.872 75.217 PRESSAVG: 1350000 2.72848 14.5927 7.36406 14.5927 -17.3362 -14.242 7.36406 -14.242 24.0009 GPRESSAVG: 1350000 2.94833 14.7051 6.81557 14.6916 -17.3436 -13.7628 7.87682 -14.0563 23.9444 TIMING: 1350000 CPU: 3717.82, 0.00271794/step Wall: 3717.82, 0.00271794/step, 2.75569 hours remaining, 210.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1350000 617.7879 1768.9942 1737.3827 110.0285 -212506.8258 18175.7820 0.0000 0.0000 34591.3251 -155505.5254 299.9939 -190096.8505 -155413.1485 298.6017 -93.6064 -62.8078 560128.6782 3.1311 3.1831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1350000 PRESSURE: 1351000 169.052 -96.9565 -65.9145 -96.9574 32.2839 -270.789 -65.9143 -270.788 251.361 GPRESSURE: 1351000 187.384 -95.3849 8.25665 -147.369 104.814 -316.95 -37.5073 -250.846 270.091 PRESSAVG: 1351000 2.57852 -19.1554 -6.31618 -19.1554 -0.8342 -30.9467 -6.31622 -30.9467 5.68779 GPRESSAVG: 1351000 2.48011 -19.0646 -6.06627 -19.2359 -0.746714 -31.7933 -6.55896 -31.2142 5.4728 TIMING: 1351000 CPU: 3720.42, 0.00259906/step Wall: 3720.42, 0.00259906/step, 2.63444 hours remaining, 210.636719 MB of memory in use. ENERGY: 1351000 598.6929 1791.0610 1759.5214 107.0773 -213186.3916 18643.4877 0.0000 0.0000 34400.8970 -155885.6543 298.3424 -190286.5512 -155798.6979 297.7260 150.8991 187.4297 558791.9870 2.4774 2.4021 PRESSURE: 1352000 -174.227 -7.41926 52.4284 -7.41937 -450.042 133.389 52.4293 133.39 -166.045 GPRESSURE: 1352000 -166.461 34.9633 -16.433 10.6323 -394.129 127.454 14.1001 146.715 -126.193 PRESSAVG: 1352000 -22.1109 3.06626 -3.57782 3.06628 -5.2071 6.11572 -3.57779 6.11576 20.9408 GPRESSAVG: 1352000 -22.1214 3.28291 -3.95837 3.17955 -5.49387 6.72656 -3.52689 6.47478 21.2028 TIMING: 1352000 CPU: 3722.98, 0.00256015/step Wall: 3722.98, 0.00256015/step, 2.59429 hours remaining, 210.636719 MB of memory in use. ENERGY: 1352000 640.8618 1765.9231 1758.1934 114.5126 -212448.3357 18146.5737 0.0000 0.0000 34336.5473 -155685.7238 297.7843 -190022.2712 -155590.9407 298.0244 -263.4379 -228.9275 563101.0795 -2.1257 -2.1375 LDB: ============= START OF LOAD BALANCING ============== 3727 LDB: ============== END OF LOAD BALANCING =============== 3727 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3727.01 LDB: ============= START OF LOAD BALANCING ============== 3727.26 LDB: Largest compute 5842 load 0.022067 is 18.5% of average load 0.119110 LDB: Average compute 0.001354 is 1.1% of average load 0.119110 LDB: TIME 3727.27 LOAD: AVG 0.11911 MAX 0.159846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 3727.27 LOAD: AVG 0.11911 MAX 0.159846 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.312 MB LDB: TIME 3727.27 LOAD: AVG 0.11911 MAX 0.159846 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3727.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3727.27 PRESSURE: 1353000 -143.648 -77.6637 -13.5818 -77.6649 -299.907 79.0424 -13.5813 79.0414 18.0074 GPRESSURE: 1353000 -98.8019 -144.055 -62.0212 -38.2937 -271.573 156.122 -57.1778 -21.2887 39.8324 PRESSAVG: 1353000 31.2882 -1.45192 10.4012 -1.45188 -24.0627 6.89361 10.4012 6.89358 5.67855 GPRESSAVG: 1353000 31.4004 -1.87638 10.5254 -1.3924 -24.0487 6.87162 10.7455 6.88645 5.6762 TIMING: 1353000 CPU: 3725.56, 0.00258223/step Wall: 3725.56, 0.00258223/step, 2.61594 hours remaining, 210.449219 MB of memory in use. ENERGY: 1353000 643.7819 1796.3744 1738.1972 93.1821 -212548.1474 18160.6637 0.0000 0.0000 34529.8863 -155586.0618 299.4611 -190115.9481 -155485.9416 298.3837 -141.8492 -110.1810 561292.0464 4.3014 4.3426 PRESSURE: 1354000 -109.297 66.8283 -217.481 66.8293 27.3124 -32.843 -217.482 -32.8442 -214.109 GPRESSURE: 1354000 -51.5658 101.674 -210.148 -5.82814 67.7214 50.3331 -240.926 -45.8916 -212.846 PRESSAVG: 1354000 36.0857 0.426163 -17.3212 0.426177 4.39755 3.56825 -17.3212 3.56823 -40.4492 GPRESSAVG: 1354000 36.1126 0.51381 -17.0364 0.491509 4.36778 3.87053 -17.3833 3.55708 -40.5721 TIMING: 1354000 CPU: 3728.13, 0.00256661/step Wall: 3728.13, 0.00256661/step, 2.59941 hours remaining, 210.652344 MB of memory in use. ENERGY: 1354000 611.6931 1800.4493 1750.3070 89.1903 -212318.1193 17907.5054 0.0000 0.0000 34376.8077 -155782.1664 298.1335 -190158.9741 -155692.2769 298.5618 -98.6980 -65.5633 558560.4973 0.0114 -0.0306 PRESSURE: 1355000 -196.251 -143.844 -36.3463 -143.844 -64.9624 38.7325 -36.3456 38.7321 -234.319 GPRESSURE: 1355000 -118.672 -89.1351 -77.2407 -237.489 -94.8943 77.363 55.1538 48.0642 -193.52 PRESSAVG: 1355000 -21.7827 -6.35148 2.21878 -6.35149 22.2474 8.54019 2.21879 8.54026 -3.16461 GPRESSAVG: 1355000 -21.701 -6.30075 2.41326 -6.49601 22.2563 8.5876 1.8414 8.07375 -2.99669 TIMING: 1355000 CPU: 3730.7, 0.00256645/step Wall: 3730.7, 0.00256645/step, 2.59853 hours remaining, 210.652344 MB of memory in use. ENERGY: 1355000 577.2600 1843.6414 1728.9997 105.6752 -212368.8191 18033.1881 0.0000 0.0000 34450.8835 -155629.1712 298.7759 -190080.0547 -155534.8069 298.0806 -165.1776 -135.6954 561657.4992 -0.9000 -0.8138 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1355000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1355000 WRITING COORDINATES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1356000 -219.933 -130.589 -76.1535 -130.588 -425.899 60.413 -76.154 60.4137 -262.601 GPRESSURE: 1356000 -196.15 -225.907 -33.7306 -48.9386 -400.262 36.3561 -148.242 81.7805 -203.964 PRESSAVG: 1356000 -11.1812 -10.8313 -21.2984 -10.8312 15.9193 12.8189 -21.2984 12.8188 -15.0165 GPRESSAVG: 1356000 -11.2242 -10.544 -21.5492 -11.2095 15.9448 12.9251 -21.1957 12.4056 -14.852 TIMING: 1356000 CPU: 3735.35, 0.00465728/step Wall: 3735.35, 0.00465728/step, 4.71421 hours remaining, 210.652344 MB of memory in use. ENERGY: 1356000 611.2851 1823.2500 1739.0277 102.1238 -212375.4184 18170.2174 0.0000 0.0000 34352.4024 -155577.1121 297.9218 -189929.5145 -155485.0155 298.3392 -302.8110 -266.7918 564091.8201 -3.4261 -3.3771 LDB: ============= START OF LOAD BALANCING ============== 3739.38 LDB: ============== END OF LOAD BALANCING =============== 3739.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3739.38 LDB: ============= START OF LOAD BALANCING ============== 3739.64 LDB: Largest compute 5842 load 0.023046 is 19.3% of average load 0.119109 LDB: Average compute 0.001351 is 1.1% of average load 0.119109 LDB: TIME 3739.64 LOAD: AVG 0.119109 MAX 0.158716 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.395 MB LDB: TIME 3739.64 LOAD: AVG 0.119109 MAX 0.158716 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: TIME 3739.64 LOAD: AVG 0.119109 MAX 0.158716 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3739.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3739.65 PRESSURE: 1357000 119.581 -142.913 -102.059 -142.914 103.666 -44.3218 -102.057 -44.3197 131.241 GPRESSURE: 1357000 171.426 -212.671 -95.2638 -129.025 124.971 -84.3233 -146.585 -50.6816 147.611 PRESSAVG: 1357000 -49.1152 -11.7629 -15.1972 -11.7629 6.63378 -14.3892 -15.1971 -14.3892 36.4979 GPRESSAVG: 1357000 -48.9775 -12.0295 -14.8433 -11.4696 6.5464 -14.4178 -15.0539 -13.7178 36.1512 TIMING: 1357000 CPU: 3737.93, 0.00257776/step Wall: 3737.93, 0.00257776/step, 2.60855 hours remaining, 209.937500 MB of memory in use. ENERGY: 1357000 589.4214 1839.7254 1719.4515 100.6862 -212415.1473 18300.1040 0.0000 0.0000 34472.1259 -155393.6330 298.9602 -189865.7589 -155300.9588 299.2522 118.1625 148.0027 559442.1635 -1.9945 -2.0933 PRESSURE: 1358000 146.243 -99.1253 -111.233 -99.1262 -25.6465 -298.988 -111.234 -298.987 -35.8979 GPRESSURE: 1358000 132.245 -75.2179 -204.202 -128.594 29.4412 -269.097 -29.2543 -268.274 26.9459 PRESSAVG: 1358000 -19.9157 -4.16629 2.87594 -4.16629 -16.7786 -10.2068 2.87591 -10.2068 24.0044 GPRESSAVG: 1358000 -19.8368 -3.95297 2.76941 -3.62114 -17.0745 -10.3189 2.67186 -10.6328 24.5229 TIMING: 1358000 CPU: 3740.5, 0.00256944/step Wall: 3740.5, 0.00256944/step, 2.59942 hours remaining, 209.937500 MB of memory in use. ENERGY: 1358000 629.1076 1795.1360 1753.2837 98.2547 -212179.7090 18200.6031 0.0000 0.0000 34623.2519 -155080.0720 300.2708 -189703.3239 -154991.4761 299.8110 28.2330 62.8773 561294.3068 -4.2300 -4.1295 PRESSURE: 1359000 62.0721 96.4103 -86.0419 96.4095 -20.6636 65.365 -86.0407 65.3657 -130.101 GPRESSURE: 1359000 19.0118 159.099 -65.9886 102.786 10.2559 -41.7908 -81.5102 142.127 -18.2535 PRESSAVG: 1359000 -1.52781 6.15396 0.560012 6.15397 -6.46316 5.18231 0.560017 5.18233 11.0692 GPRESSAVG: 1359000 -1.62324 6.21236 0.599641 5.94451 -6.30705 5.11591 0.360073 5.45062 10.8089 TIMING: 1359000 CPU: 3743.08, 0.00257749/step Wall: 3743.08, 0.00257749/step, 2.60685 hours remaining, 209.937500 MB of memory in use. ENERGY: 1359000 616.0895 1803.3921 1753.9122 99.2997 -212277.1387 18117.4078 0.0000 0.0000 34621.4829 -155265.5544 300.2555 -189887.0373 -155167.4473 300.2183 -29.5643 3.6714 560946.7810 1.0261 0.9596 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1360000 WRITING COORDINATES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1360000 -6.34954 141.921 -29.6503 141.92 -21.0975 -40.1545 -29.6513 -40.1543 -79.077 GPRESSURE: 1360000 19.726 118.095 -31.5151 132.775 49.0719 37.7244 -8.31402 -22.2575 -79.7018 PRESSAVG: 1360000 20.3219 -28.2902 4.29231 -28.2902 -23.8459 5.83195 4.29231 5.83198 -6.82632 GPRESSAVG: 1360000 20.0831 -28.7384 4.05241 -28.0181 -23.9526 5.74759 4.50627 5.96895 -6.64388 TIMING: 1360000 CPU: 3745.68, 0.00260267/step Wall: 3745.68, 0.00260267/step, 2.63158 hours remaining, 209.937500 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 607.6936 1798.6143 1752.8629 103.2639 -212273.2431 18102.9849 0.0000 0.0000 34524.1839 -155383.6397 299.4116 -189907.8236 -155286.8966 299.8291 -35.5080 -3.6346 561596.8552 -3.4501 -3.5045 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1360000 WRITING VELOCITIES TO RESTART FILE AT STEP 1360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 3749.71 LDB: ============== END OF LOAD BALANCING =============== 3749.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3749.72 LDB: ============= START OF LOAD BALANCING ============== 3749.97 LDB: Largest compute 5842 load 0.022085 is 18.6% of average load 0.119048 LDB: Average compute 0.001355 is 1.1% of average load 0.119048 LDB: TIME 3749.98 LOAD: AVG 0.119048 MAX 0.158923 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.422 MB LDB: TIME 3749.98 LOAD: AVG 0.119048 MAX 0.158923 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: TIME 3749.98 LOAD: AVG 0.119048 MAX 0.158923 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: ============== END OF LOAD BALANCING =============== 3749.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3749.98 PRESSURE: 1361000 42.3576 -174.154 -116.153 -174.154 7.32137 -31.5215 -116.151 -31.523 278.372 GPRESSURE: 1361000 91.9309 -76.698 -43.5259 -224.351 7.94273 -116.756 -182.608 50.6674 320.147 PRESSAVG: 1361000 -4.76736 -0.858335 11.2079 -0.858348 5.81761 30.6256 11.2079 30.6256 -5.2887 GPRESSAVG: 1361000 -4.96296 -0.388011 11.47 -1.46198 6.14924 30.801 10.751 30.7363 -5.24195 TIMING: 1361000 CPU: 3748.27, 0.00259015/step Wall: 3748.27, 0.00259015/step, 2.61821 hours remaining, 208.648438 MB of memory in use. ENERGY: 1361000 585.8223 1754.2915 1740.5604 98.9012 -212279.9441 18369.9069 0.0000 0.0000 34256.5123 -155473.9494 297.0902 -189730.4617 -155393.9377 298.9065 109.3504 140.0068 561510.3099 -1.4128 -1.3519 PRESSURE: 1362000 -4.74632 43.3776 68.4977 43.3778 -225.557 -64.523 68.4988 -64.5208 -133.521 GPRESSURE: 1362000 54.7599 -37.3865 79.6579 -4.178 -242.499 19.0686 23.6197 -44.1654 -72.8644 PRESSAVG: 1362000 9.5598 4.89002 16.4087 4.89005 -14.9187 -11.2803 16.4087 -11.2802 13.6538 GPRESSAVG: 1362000 9.63738 4.48583 16.139 5.39518 -15.0084 -10.8569 16.6412 -12.0425 13.3577 TIMING: 1362000 CPU: 3750.83, 0.00256345/step Wall: 3750.83, 0.00256345/step, 2.59051 hours remaining, 208.851562 MB of memory in use. ENERGY: 1362000 593.7714 1752.5622 1764.2980 102.1792 -212129.6570 18087.0877 0.0000 0.0000 34490.0071 -155339.7514 299.1152 -189829.7585 -155245.3946 299.2168 -121.2745 -86.8678 563391.0143 2.7650 2.6622 PRESSURE: 1363000 -288.778 -2.98742 -34.5226 -2.98823 -56.4529 119.687 -34.5231 119.689 32.9632 GPRESSURE: 1363000 -229.961 -25.4251 -0.0474078 -11.9404 6.83827 15.1419 -68.409 82.8761 21.2627 PRESSAVG: 1363000 -13.1649 16.1967 -11.5638 16.1966 -9.6939 -0.196459 -11.5638 -0.196429 31.9871 GPRESSAVG: 1363000 -13.3956 16.4567 -10.8632 16.0987 -9.78803 -0.581713 -12.1635 0.4255 31.8645 TIMING: 1363000 CPU: 3753.4, 0.00256676/step Wall: 3753.4, 0.00256676/step, 2.59314 hours remaining, 208.851562 MB of memory in use. ENERGY: 1363000 581.5799 1764.4170 1785.7190 105.4723 -212002.6114 17963.6392 0.0000 0.0000 34432.9543 -155368.8297 298.6204 -189801.7840 -155282.0947 299.3817 -104.0891 -67.2867 560046.5254 3.0428 2.8936 PRESSURE: 1364000 48.7895 -20.6226 8.82292 -20.6235 154.318 11.2161 8.8221 11.215 56.4966 GPRESSURE: 1364000 71.0501 -63.4446 38.8364 35.4048 138.641 9.66253 19.9794 -70.3872 157.287 PRESSAVG: 1364000 2.41813 3.77779 -25.8114 3.77777 -1.46268 15.238 -25.8114 15.238 16.3076 GPRESSAVG: 1364000 2.85078 4.23246 -25.6284 3.4806 -1.53781 15.5104 -25.3699 15.0517 16.2823 TIMING: 1364000 CPU: 3755.97, 0.00256514/step Wall: 3755.97, 0.00256514/step, 2.59079 hours remaining, 208.851562 MB of memory in use. ENERGY: 1364000 587.0310 1835.0753 1759.1589 100.5218 -212276.3262 18233.1536 0.0000 0.0000 34547.6200 -155213.7654 299.6149 -189761.3855 -155122.5002 299.2185 86.5348 122.3260 560428.1524 5.7544 5.8651 LDB: ============= START OF LOAD BALANCING ============== 3760 LDB: ============== END OF LOAD BALANCING =============== 3760 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3760 LDB: ============= START OF LOAD BALANCING ============== 3760.26 LDB: Largest compute 5842 load 0.022391 is 18.8% of average load 0.119051 LDB: Average compute 0.001350 is 1.1% of average load 0.119051 LDB: TIME 3760.26 LOAD: AVG 0.119051 MAX 0.157461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.48 MB LDB: TIME 3760.26 LOAD: AVG 0.119051 MAX 0.157461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 3760.26 LOAD: AVG 0.119051 MAX 0.157461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 3760.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3760.27 PRESSURE: 1365000 38.5408 11.9503 120.196 11.9501 -229.003 -21.9943 120.195 -21.9959 -279.409 GPRESSURE: 1365000 80.3976 -39.2022 63.3207 10.9173 -190.959 -69.4283 116.25 -8.55391 -254.626 PRESSAVG: 1365000 13.8066 -5.05484 22.1867 -5.05483 16.7621 1.78441 22.1867 1.7844 -45.8931 GPRESSAVG: 1365000 13.4642 -5.08296 22.2495 -4.6651 16.7994 1.89172 22.1857 1.33936 -45.6782 TIMING: 1365000 CPU: 3758.55, 0.00257981/step Wall: 3758.55, 0.00257981/step, 2.60489 hours remaining, 208.140625 MB of memory in use. ENERGY: 1365000 606.0850 1749.3395 1750.1565 108.5605 -211970.7662 18073.4154 0.0000 0.0000 34347.9434 -155335.2659 297.8832 -189683.2093 -155244.4390 298.9783 -156.6238 -121.7291 562510.9089 -5.1081 -5.1382 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 -10.2701 -195.824 -181.305 -195.825 -21.5228 45.8607 -181.305 45.8609 107.572 GPRESSURE: 1366000 27.2148 -202.867 -99.0568 -217.524 20.0917 6.1955 -246.891 82.6491 131.896 PRESSAVG: 1366000 -6.41176 -18.8661 -8.82162 -18.8662 19.2196 6.61806 -8.82163 6.61804 4.85467 GPRESSAVG: 1366000 -6.2609 -19.2683 -8.51542 -19.0892 19.4209 6.53735 -8.78753 7.28009 4.76013 TIMING: 1366000 CPU: 3761.12, 0.0025744/step Wall: 3761.12, 0.0025744/step, 2.59872 hours remaining, 208.140625 MB of memory in use. ENERGY: 1366000 593.9405 1821.4349 1743.5063 106.3642 -212696.8203 18581.0573 0.0000 0.0000 34481.8555 -155368.6617 299.0445 -189850.5172 -155276.8704 299.0440 25.2598 59.7343 562113.2740 5.8875 5.9734 PRESSURE: 1367000 -95.5879 59.2154 -86.503 59.2147 230.557 23.5491 -86.5024 23.5482 -256.033 GPRESSURE: 1367000 -38.3189 120.472 -78.6464 57.6351 218.745 29.757 -107.507 -48.4901 -197.252 PRESSAVG: 1367000 -29.878 -7.90734 -16.935 -7.90733 59.3783 15.9774 -16.935 15.9774 -17.6717 GPRESSAVG: 1367000 -30.0529 -7.65443 -16.9245 -7.96961 59.3928 15.9213 -17.1635 15.6959 -17.5405 TIMING: 1367000 CPU: 3763.68, 0.00256159/step Wall: 3763.68, 0.00256159/step, 2.58507 hours remaining, 208.140625 MB of memory in use. ENERGY: 1367000 592.2620 1757.4945 1736.3603 103.6277 -211895.1476 18236.0376 0.0000 0.0000 34396.8982 -155072.4674 298.3077 -189469.3656 -154970.5120 299.5930 -40.3547 -5.6087 563162.1096 3.9429 3.9331 PRESSURE: 1368000 144.391 -195.772 -6.06342 -195.772 47.876 -146.854 -6.06379 -146.856 212.878 GPRESSURE: 1368000 171.618 -174.26 44.707 -218.801 129.214 -269.447 -86.3172 15.2555 212.708 PRESSAVG: 1368000 9.71548 -21.5291 -25.2215 -21.5291 2.70264 -2.67209 -25.2215 -2.6721 -22.0742 GPRESSAVG: 1368000 9.79262 -21.8455 -24.9874 -21.7109 2.49587 -2.95607 -24.6787 -2.35136 -22.0353 TIMING: 1368000 CPU: 3766.25, 0.00256676/step Wall: 3766.25, 0.00256676/step, 2.58958 hours remaining, 208.140625 MB of memory in use. ENERGY: 1368000 638.0534 1794.5694 1747.6425 110.1767 -213218.8062 18721.2426 0.0000 0.0000 34738.8786 -155468.2430 301.2736 -190207.1216 -155381.8293 299.6369 135.0483 171.1800 560207.8449 -3.2187 -3.2489 LDB: ============= START OF LOAD BALANCING ============== 3770.28 LDB: ============== END OF LOAD BALANCING =============== 3770.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3770.28 LDB: ============= START OF LOAD BALANCING ============== 3770.54 LDB: Largest compute 5842 load 0.023441 is 19.7% of average load 0.118996 LDB: Average compute 0.001352 is 1.1% of average load 0.118996 LDB: TIME 3770.54 LOAD: AVG 0.118996 MAX 0.161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.402 MB LDB: TIME 3770.54 LOAD: AVG 0.118996 MAX 0.161 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 3770.54 LOAD: AVG 0.118996 MAX 0.161 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: ============== END OF LOAD BALANCING =============== 3770.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3770.55 PRESSURE: 1369000 182.529 52.6313 -4.44799 52.6308 -197.468 -0.695788 -4.44911 -0.696004 -206.215 GPRESSURE: 1369000 161.973 95.7509 -39.7963 63.4012 -147.088 40.6144 33.0809 125.133 -152.096 PRESSAVG: 1369000 -2.14965 -9.15659 1.64948 -9.15656 13.8201 -6.57905 1.64948 -6.57907 -13.8053 GPRESSAVG: 1369000 -2.30192 -8.8739 1.23615 -9.35349 13.606 -6.44167 1.49173 -6.3151 -13.7451 TIMING: 1369000 CPU: 3768.84, 0.00258768/step Wall: 3768.84, 0.00258768/step, 2.60997 hours remaining, 210.910156 MB of memory in use. ENERGY: 1369000 566.3705 1799.8647 1743.8880 104.5251 -212684.6232 18073.8245 0.0000 0.0000 34635.4589 -155760.6916 300.3767 -190396.1505 -155672.5801 298.8387 -73.7180 -45.7371 561661.1680 -0.7116 -0.8137 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 -11.892 69.7364 14.1688 69.7365 -110.111 35.759 14.1699 35.7599 144.521 GPRESSURE: 1370000 58.3369 117.014 -70.3751 97.4208 -76.6679 -27.4784 -10.0076 47.3133 141.854 PRESSAVG: 1370000 46.9987 -8.09116 -2.05171 -8.09113 -69.1843 -24.1077 -2.05172 -24.1077 10.5059 GPRESSAVG: 1370000 47.311 -8.06529 -2.17274 -7.77395 -69.1214 -24.0586 -1.89982 -24.6266 10.2059 TIMING: 1370000 CPU: 3771.5, 0.00266177/step Wall: 3771.5, 0.00266177/step, 2.68395 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: 1370000 569.5655 1779.5982 1745.6989 110.0660 -212581.7001 18298.5221 0.0000 0.0000 34515.9232 -155562.3262 299.3400 -190078.2495 -155476.2569 298.4571 7.5059 41.1742 560852.2187 -3.8932 -3.8682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1370000 PRESSURE: 1371000 -209.026 67.8381 40.3185 67.8382 -291.749 57.5313 40.3195 57.5306 -56.6927 GPRESSURE: 1371000 -173.454 151.211 -25.3868 79.5461 -223.746 112.213 86.5429 40.7956 -56.6259 PRESSAVG: 1371000 5.03023 -14.4961 8.06593 -14.4961 21.6526 0.785219 8.06588 0.785227 -23.6513 GPRESSAVG: 1371000 4.85873 -14.5772 8.08061 -14.5487 21.6243 0.841964 8.23351 1.07074 -23.543 TIMING: 1371000 CPU: 3774.08, 0.00258107/step Wall: 3774.08, 0.00258107/step, 2.60186 hours remaining, 211.101562 MB of memory in use. ENERGY: 1371000 630.0690 1722.3835 1738.0282 98.2052 -212078.5769 18001.5491 0.0000 0.0000 34628.5083 -155259.8336 300.3164 -189888.3419 -155161.0456 298.9810 -185.8225 -151.2751 563414.1814 1.0105 0.9800 PRESSURE: 1372000 -64.8818 -94.1528 -97.8985 -94.1524 -293.761 -81.2862 -97.9006 -81.2864 -144.493 GPRESSURE: 1372000 -13.6685 -125.034 -76.283 -72.1303 -288.968 -204.204 -57.324 -53.7461 -116.621 PRESSAVG: 1372000 4.726 3.2455 29.7651 3.24552 14.3508 -12.61 29.7651 -12.6101 -9.29802 GPRESSAVG: 1372000 4.60124 3.34188 29.7162 3.13412 14.3269 -12.4542 29.7569 -12.694 -9.21335 TIMING: 1372000 CPU: 3776.65, 0.00257612/step Wall: 3776.65, 0.00257612/step, 2.59615 hours remaining, 211.101562 MB of memory in use. ENERGY: 1372000 619.4584 1787.5771 1727.5988 85.3670 -211854.3570 17918.3245 0.0000 0.0000 34585.8281 -155130.2032 299.9462 -189716.0313 -155031.8757 300.0177 -167.7117 -139.7526 562377.4304 3.2596 3.2383 LDB: ============= START OF LOAD BALANCING ============== 3780.68 LDB: ============== END OF LOAD BALANCING =============== 3780.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3780.68 LDB: ============= START OF LOAD BALANCING ============== 3780.94 LDB: Largest compute 5842 load 0.022162 is 18.6% of average load 0.119125 LDB: Average compute 0.001351 is 1.1% of average load 0.119125 LDB: TIME 3780.94 LOAD: AVG 0.119125 MAX 0.158857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 3780.94 LOAD: AVG 0.119125 MAX 0.158857 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 3780.94 LOAD: AVG 0.119125 MAX 0.158857 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: ============== END OF LOAD BALANCING =============== 3780.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3780.95 PRESSURE: 1373000 31.244 -36.1981 156.25 -36.1974 149.621 -26.931 156.25 -26.9315 -81.6644 GPRESSURE: 1373000 102.453 49.3092 155.288 -82.351 140.1 -5.20295 127.447 22.0701 -33.2817 PRESSAVG: 1373000 -18.7413 -35.654 2.65258 -35.654 23.0007 -3.67327 2.65258 -3.67325 -20.3282 GPRESSAVG: 1373000 -18.7499 -35.6435 3.02273 -35.3448 22.9092 -3.91667 2.52832 -3.75515 -20.0745 TIMING: 1373000 CPU: 3779.24, 0.00258858/step Wall: 3779.24, 0.00258858/step, 2.60799 hours remaining, 210.390625 MB of memory in use. ENERGY: 1373000 608.0110 1782.2192 1733.4227 106.6818 -212076.7476 18258.3125 0.0000 0.0000 34529.2169 -155058.8835 299.4553 -189588.1004 -154967.7966 299.8735 33.0667 69.7572 562791.8477 -5.3563 -5.3051 PRESSURE: 1374000 50.9021 -7.47174 -244.707 -7.47327 104.506 143.801 -244.706 143.802 24.0562 GPRESSURE: 1374000 77.8744 -13.1454 -278.431 -17.542 128.486 108.675 -214.174 117.645 70.5224 PRESSAVG: 1374000 22.0698 -33.4957 -41.7831 -33.4957 -4.88277 -7.56766 -41.7832 -7.56768 -10.7051 GPRESSAVG: 1374000 21.9391 -33.1135 -41.7472 -33.8141 -4.91792 -7.87031 -41.5956 -7.5862 -10.501 TIMING: 1374000 CPU: 3781.81, 0.00256709/step Wall: 3781.81, 0.00256709/step, 2.58563 hours remaining, 210.390625 MB of memory in use. ENERGY: 1374000 618.7386 1753.2154 1778.6108 109.2341 -212367.1979 18457.4761 0.0000 0.0000 34142.4018 -155507.5212 296.1006 -189649.9230 -155416.7189 299.3958 59.8215 92.2941 562190.2821 2.1606 2.1734 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1375000 WRITING COORDINATES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1375000 123.083 -164.385 -108.812 -164.384 14.478 62.4346 -108.811 62.4331 72.116 GPRESSURE: 1375000 152.36 -210.224 -141.661 -125.882 70.741 126.172 2.31589 -1.41511 82.4585 PRESSAVG: 1375000 18.1378 -8.39526 -26.8118 -8.39524 -11.6287 -14.1095 -26.8118 -14.1095 -16.4553 GPRESSAVG: 1375000 18.3597 -8.47087 -26.5396 -8.10275 -11.5951 -13.9368 -26.9206 -13.9143 -16.685 TIMING: 1375000 CPU: 3784.41, 0.00259887/step Wall: 3784.41, 0.00259887/step, 2.61692 hours remaining, 210.390625 MB of memory in use. ENERGY: 1375000 597.3928 1837.1219 1745.5642 105.8288 -212774.8626 18512.2144 0.0000 0.0000 34405.6433 -155571.0973 298.3836 -189976.7405 -155474.5150 298.6239 69.8923 101.8532 560365.1278 -3.3154 -3.3068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1375000 WRITING VELOCITIES TO RESTART FILE AT STEP 1375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1376000 127.921 20.4846 -6.56329 20.4842 125.971 -105.418 -6.56204 -105.418 10.2074 GPRESSURE: 1376000 178.631 101.755 -44.7517 6.62341 129.611 -102.097 -3.18935 -25.997 56.2158 PRESSAVG: 1376000 11.2966 -22.6459 3.66412 -22.6459 -17.0712 2.47596 3.66411 2.47595 -17.5714 GPRESSAVG: 1376000 11.2944 -22.6429 3.43117 -23.3523 -17.2558 2.99648 3.72976 2.25611 -17.4641 TIMING: 1376000 CPU: 3787.01, 0.00259762/step Wall: 3787.01, 0.00259762/step, 2.61493 hours remaining, 210.390625 MB of memory in use. ENERGY: 1376000 603.3002 1777.0478 1739.7001 101.9570 -212672.8869 18419.1319 0.0000 0.0000 34646.9491 -155384.8008 300.4763 -190031.7499 -155290.8128 299.3709 88.0331 121.4860 561375.1796 -7.7820 -7.8085 LDB: ============= START OF LOAD BALANCING ============== 3791.04 LDB: ============== END OF LOAD BALANCING =============== 3791.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3791.04 LDB: ============= START OF LOAD BALANCING ============== 3791.3 LDB: Largest compute 5842 load 0.021769 is 18.3% of average load 0.118960 LDB: Average compute 0.001353 is 1.1% of average load 0.118960 LDB: TIME 3791.3 LOAD: AVG 0.11896 MAX 0.157009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 3791.3 LOAD: AVG 0.11896 MAX 0.157009 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: TIME 3791.3 LOAD: AVG 0.11896 MAX 0.157009 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3791.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3791.31 PRESSURE: 1377000 -12.1893 127.85 47.3768 127.85 226.215 -9.18231 47.3771 -9.18243 -165.777 GPRESSURE: 1377000 30.7927 64.9801 -12.1491 122.139 245.932 -27.9042 101.916 32.6823 -144.569 PRESSAVG: 1377000 -20.6481 13.4324 23.5719 13.4324 43.3206 -2.08029 23.5719 -2.08032 -20.0312 GPRESSAVG: 1377000 -21.0272 12.7524 23.5931 13.8844 43.4819 -2.47484 23.9995 -1.76898 -20.0885 TIMING: 1377000 CPU: 3789.6, 0.00259261/step Wall: 3789.6, 0.00259261/step, 2.60917 hours remaining, 209.109375 MB of memory in use. ENERGY: 1377000 589.1227 1836.6680 1742.7942 102.8928 -212567.5238 18318.5892 0.0000 0.0000 34468.7092 -155508.7479 298.9305 -189977.4570 -155418.9835 299.0582 16.0832 44.0518 561353.8797 0.8804 0.7887 PRESSURE: 1378000 210.024 -58.1434 85.8892 -58.1434 4.55145 -79.9424 85.8894 -79.9417 254.407 GPRESSURE: 1378000 203.788 56.7284 97.7812 -88.5944 17.0755 -24.4691 63.0342 -70.8769 340.7 PRESSAVG: 1378000 -1.87423 1.23343 -21.0492 1.23343 14.5381 -10.6055 -21.0492 -10.6054 -3.36184 GPRESSAVG: 1378000 -1.75719 1.75558 -20.5562 1.26004 14.6468 -10.8257 -21.5577 -10.4388 -3.41931 TIMING: 1378000 CPU: 3792.17, 0.0025737/step Wall: 3792.17, 0.0025737/step, 2.58942 hours remaining, 209.308594 MB of memory in use. ENERGY: 1378000 609.1771 1727.9824 1721.0112 104.2941 -212706.9737 18370.0364 0.0000 0.0000 34373.2329 -155801.2397 298.1025 -190174.4725 -155713.6518 298.6362 156.3277 187.1879 559467.4069 3.1007 3.1568 PRESSURE: 1379000 -13.1322 118.291 82.1923 118.29 31.285 -35.6058 82.1919 -35.6053 434.02 GPRESSURE: 1379000 35.7272 82.3229 79.3552 157.693 65.9236 19.3272 70.2449 -33.2456 448.31 PRESSAVG: 1379000 -22.1522 21.1219 1.18757 21.1219 -4.66446 -19.4593 1.18757 -19.4594 21.4077 GPRESSAVG: 1379000 -22.4097 21.1176 1.21503 20.698 -4.65812 -19.2029 1.28629 -19.2178 21.4954 TIMING: 1379000 CPU: 3794.75, 0.00257809/step Wall: 3794.75, 0.00257809/step, 2.59312 hours remaining, 209.308594 MB of memory in use. ENERGY: 1379000 578.2675 1816.8901 1724.3112 103.1723 -213214.5890 18687.0125 0.0000 0.0000 34244.5827 -156060.3526 296.9868 -190304.9353 -155966.0734 298.1605 150.7244 183.3203 560970.0411 -1.8030 -1.8575 PRESSURE: 1380000 -76.9816 17.1931 -124.656 17.1924 34.0827 -89.364 -124.657 -89.3629 -31.7431 GPRESSURE: 1380000 -2.20154 43.8371 -63.4618 -29.7057 -19.7194 -120.191 -197.249 -84.3766 37.7019 PRESSAVG: 1380000 -12.5003 22.6548 9.21139 22.6548 13.4892 -5.11217 9.21139 -5.11213 14.1639 GPRESSAVG: 1380000 -12.5173 22.5301 9.0357 23.1151 13.2862 -5.08739 9.43511 -5.13679 14.3684 TIMING: 1380000 CPU: 3797.34, 0.00259147/step Wall: 3797.34, 0.00259147/step, 2.60586 hours remaining, 209.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1380000 605.2666 1782.8265 1737.0368 101.3070 -212707.4060 18353.2345 0.0000 0.0000 34406.0274 -155721.7072 298.3869 -190127.7346 -155634.6192 297.1010 -24.8807 5.2603 558655.7828 5.0509 5.0458 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 ============== 3801.39 LDB: ============== END OF LOAD BALANCING =============== 3801.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3801.39 LDB: ============= START OF LOAD BALANCING ============== 3801.65 LDB: Largest compute 5842 load 0.021707 is 18.2% of average load 0.119079 LDB: Average compute 0.001349 is 1.1% of average load 0.119079 LDB: TIME 3801.65 LOAD: AVG 0.119079 MAX 0.158947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.238 MB LDB: TIME 3801.65 LOAD: AVG 0.119079 MAX 0.158947 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.438 MB LDB: TIME 3801.65 LOAD: AVG 0.119079 MAX 0.158947 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3801.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3801.66 PRESSURE: 1381000 27.4675 -30.5794 -101.454 -30.5787 -159.924 33.4767 -101.453 33.4772 -249.303 GPRESSURE: 1381000 47.6893 -82.9414 -58.9391 56.2071 -119.56 -76.7144 -104.039 124.958 -208.822 PRESSAVG: 1381000 7.78475 -15.5048 -29.073 -15.5047 6.54771 -2.52858 -29.073 -2.52863 17.5458 GPRESSAVG: 1381000 8.12042 -15.5301 -29.1237 -15.7446 6.67488 -2.37934 -29.3719 -2.65426 17.2311 TIMING: 1381000 CPU: 3799.96, 0.00261315/step Wall: 3799.96, 0.00261315/step, 2.62694 hours remaining, 210.648438 MB of memory in use. ENERGY: 1381000 608.9379 1792.5418 1733.7871 111.2153 -212529.6379 18156.9247 0.0000 0.0000 34273.3507 -155852.8802 297.2363 -190126.2309 -155765.6929 297.7622 -127.2532 -93.5642 560631.3143 10.6261 10.6755 PRESSURE: 1382000 -221.672 -82.0376 -26.8893 -82.0375 -121.973 61.2347 -26.8881 61.2344 40.3627 GPRESSURE: 1382000 -178.949 -118.843 18.0878 -130.282 -94.1624 15.8408 -45.3896 31.0164 74.4745 PRESSAVG: 1382000 16.6219 -23.4277 -16.015 -23.4277 -4.63051 -21.073 -16.0149 -21.0729 -3.07249 GPRESSAVG: 1382000 16.5495 -23.6828 -16.1791 -23.4156 -4.37008 -21.6621 -15.6951 -20.9177 -3.17394 TIMING: 1382000 CPU: 3802.54, 0.00258506/step Wall: 3802.54, 0.00258506/step, 2.59798 hours remaining, 210.714844 MB of memory in use. ENERGY: 1382000 605.1207 1813.8954 1738.8490 103.7572 -212452.3412 18203.5257 0.0000 0.0000 34435.6735 -155551.5196 298.6440 -189987.1931 -155459.5764 297.6851 -101.0939 -66.2124 562181.1505 2.9730 3.0018 PRESSURE: 1383000 -66.7775 73.7483 8.80667 73.7485 -16.1744 72.3029 8.80583 72.3032 48.4268 GPRESSURE: 1383000 13.5534 58.4425 24.4661 74.4565 -9.04288 15.0484 -29.8647 142.26 48.9193 PRESSAVG: 1383000 2.0575 -19.1515 45.6903 -19.1515 19.2747 -8.40863 45.6903 -8.40863 -15.7172 GPRESSAVG: 1383000 1.96079 -18.7764 45.7159 -19.5147 19.0807 -8.21388 45.62 -8.54468 -15.5512 TIMING: 1383000 CPU: 3805.12, 0.00257777/step Wall: 3805.12, 0.00257777/step, 2.58994 hours remaining, 210.714844 MB of memory in use. ENERGY: 1383000 598.4032 1780.3913 1709.5487 100.9233 -212798.2590 18464.5314 0.0000 0.0000 34273.2931 -155871.1681 297.2358 -190144.4612 -155778.7721 298.4171 -11.5084 17.8099 561515.0643 1.8717 1.8301 PRESSURE: 1384000 -87.2292 -214.562 -46.3291 -214.562 -200.006 126.348 -46.3298 126.346 -77.2109 GPRESSURE: 1384000 -72.5083 -226.76 -101.44 -252.617 -134.353 135.863 -62.4489 45.9545 -51.9354 PRESSAVG: 1384000 17.4547 -6.37751 -8.85617 -6.37753 -13.111 -44.02 -8.85617 -44.02 -14.6923 GPRESSAVG: 1384000 17.4812 -6.43647 -8.90291 -6.17618 -12.9659 -43.9858 -8.83194 -43.9212 -14.8359 TIMING: 1384000 CPU: 3807.7, 0.00258016/step Wall: 3807.7, 0.00258016/step, 2.59163 hours remaining, 210.714844 MB of memory in use. ENERGY: 1384000 602.5790 1754.1132 1730.5411 96.4271 -212449.6307 18069.0030 0.0000 0.0000 34528.2051 -155668.7621 299.4465 -190196.9672 -155579.1051 297.9644 -121.4821 -86.2657 561883.3894 -3.4495 -3.4402 LDB: ============= START OF LOAD BALANCING ============== 3811.73 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3811.73 LDB: =============== DONE WITH MIGRATION ================ 3811.73 LDB: ============= START OF LOAD BALANCING ============== 3811.99 LDB: Largest compute 5842 load 0.022411 is 18.8% of average load 0.119089 LDB: Average compute 0.001350 is 1.1% of average load 0.119089 LDB: TIME 3812 LOAD: AVG 0.119089 MAX 0.160279 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.996 MB LDB: TIME 3812 LOAD: AVG 0.119089 MAX 0.160279 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: TIME 3812 LOAD: AVG 0.119089 MAX 0.160279 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.996 MB LDB: ============== END OF LOAD BALANCING =============== 3812 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3812 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1385000 WRITING COORDINATES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1385000 -206.845 13.0771 -110.754 13.0782 -4.55014 -109.267 -110.753 -109.269 -211.269 GPRESSURE: 1385000 -154.435 -40.4258 -198.637 12.7637 7.22733 -60.3484 -64.792 -135.818 -191.859 PRESSAVG: 1385000 17.1196 -7.51884 -11.6045 -7.51883 15.7207 12.3858 -11.6045 12.3858 -23.0075 GPRESSAVG: 1385000 17.1902 -7.68461 -11.0803 -7.62772 15.7062 12.601 -11.8859 12.0374 -22.8522 TIMING: 1385000 CPU: 3810.35, 0.00265197/step Wall: 3810.35, 0.00265197/step, 2.66302 hours remaining, 207.757812 MB of memory in use. ENERGY: 1385000 627.5341 1763.9453 1744.4255 94.7509 -212188.5220 18175.4131 0.0000 0.0000 34433.8200 -155348.6331 298.6279 -189782.4531 -155258.0615 298.6597 -140.8880 -113.0221 563350.3519 3.2776 3.3481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1385000 WRITING VELOCITIES TO RESTART FILE AT STEP 1385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1386000 -149.314 -91.6571 -120.839 -91.6576 -192.22 -18.4844 -120.839 -18.4828 -68.0134 GPRESSURE: 1386000 -118.963 -125.894 -38.4014 -83.7853 -125.973 30.568 -136.561 -29.6374 -70.8074 PRESSAVG: 1386000 -34.8282 18.3261 -52.5263 18.3261 38.3207 -2.58808 -52.5263 -2.58809 5.23944 GPRESSAVG: 1386000 -35.0729 18.4157 -52.9252 18.2877 38.4911 -2.59405 -52.0647 -2.37877 5.35397 TIMING: 1386000 CPU: 3812.93, 0.00257948/step Wall: 3812.93, 0.00257948/step, 2.58951 hours remaining, 207.757812 MB of memory in use. ENERGY: 1386000 589.6261 1766.5393 1753.8199 103.8645 -212313.5988 18082.5692 0.0000 0.0000 34360.8729 -155656.3069 297.9953 -190017.1798 -155555.0854 298.7493 -136.5158 -105.2480 562795.5055 2.9107 2.9241 PRESSURE: 1387000 -168.557 -102.482 -7.00608 -102.481 -115.389 11.3484 -7.00731 11.3484 -250.103 GPRESSURE: 1387000 -175.304 -51.4091 46.1658 -113.649 -55.3835 48.4777 6.81497 5.40229 -190.277 PRESSAVG: 1387000 -23.138 -1.16078 -11.3253 -1.16079 7.17648 1.17294 -11.3253 1.17293 27.5493 GPRESSAVG: 1387000 -23.0786 -1.30104 -11.012 -0.985652 7.02871 1.15866 -11.1643 0.993158 27.3681 TIMING: 1387000 CPU: 3815.51, 0.00257657/step Wall: 3815.51, 0.00257657/step, 2.58588 hours remaining, 207.757812 MB of memory in use. ENERGY: 1387000 623.9988 1779.5090 1756.4053 87.1958 -212553.3279 18160.1352 0.0000 0.0000 34447.7536 -155698.3303 298.7488 -190146.0839 -155605.2884 298.2561 -178.0163 -140.3216 560785.7155 3.8626 3.7727 PRESSURE: 1388000 -118.439 -120.838 22.5256 -120.838 -37.6969 16.4493 22.5256 16.4477 -253.368 GPRESSURE: 1388000 -107.781 -224.189 20.5983 -101.89 -2.31183 65.8139 -44.8044 3.20802 -200.393 PRESSAVG: 1388000 -26.0256 -44.1826 -39.696 -44.1827 -2.20453 3.75777 -39.696 3.75777 27.5259 GPRESSAVG: 1388000 -26.3497 -44.0223 -40.1457 -44.6809 -2.02682 3.45937 -40.0348 3.48714 27.688 TIMING: 1388000 CPU: 3818.08, 0.00257311/step Wall: 3818.08, 0.00257311/step, 2.58169 hours remaining, 207.757812 MB of memory in use. ENERGY: 1388000 637.3371 1809.1608 1747.8729 103.7479 -212362.3765 18154.2847 0.0000 0.0000 34561.9832 -155347.9900 299.7394 -189909.9732 -155255.2777 298.6787 -136.5012 -103.4952 562498.5097 -0.2347 -0.2295 LDB: ============= START OF LOAD BALANCING ============== 3822.11 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3822.11 LDB: =============== DONE WITH MIGRATION ================ 3822.11 LDB: ============= START OF LOAD BALANCING ============== 3822.37 LDB: Largest compute 5842 load 0.021560 is 18.1% of average load 0.119033 LDB: Average compute 0.001346 is 1.1% of average load 0.119033 LDB: TIME 3822.37 LOAD: AVG 0.119033 MAX 0.1589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.043 MB LDB: TIME 3822.37 LOAD: AVG 0.119033 MAX 0.1589 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 3822.37 LOAD: AVG 0.119033 MAX 0.1589 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: ============== END OF LOAD BALANCING =============== 3822.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3822.38 PRESSURE: 1389000 -168 -100.525 61.3695 -100.524 38.5639 -74.8959 61.3692 -74.8948 117.471 GPRESSURE: 1389000 -75.8021 0.665976 82.5116 -117.072 25.6396 -89.4296 9.89944 -46.9435 150.109 PRESSAVG: 1389000 -24.0932 -33.473 -29.7032 -33.473 -2.8545 -38.9995 -29.7032 -38.9995 16.6244 GPRESSAVG: 1389000 -23.9928 -33.3494 -29.5691 -33.3113 -2.60859 -38.7208 -29.3337 -38.5145 16.3505 TIMING: 1389000 CPU: 3820.66, 0.00258299/step Wall: 3820.66, 0.00258299/step, 2.59088 hours remaining, 208.851562 MB of memory in use. ENERGY: 1389000 597.3251 1819.2372 1769.4085 108.4219 -212648.1874 18226.9232 0.0000 0.0000 34456.5674 -155670.3041 298.8252 -190126.8715 -155580.2477 299.1007 -3.9882 33.3156 559766.8063 -3.4411 -3.4170 PRESSURE: 1390000 -164.105 -209.807 85.5166 -209.808 -162.971 39.135 85.5166 39.1366 -331.708 GPRESSURE: 1390000 -143.904 -215.181 32.8176 -227.008 -80.2029 15.7779 92.0592 81.3543 -344.291 PRESSAVG: 1390000 35.8776 -2.64014 8.34596 -2.64011 -31.352 -22.8986 8.34594 -22.8986 -2.12973 GPRESSAVG: 1390000 35.924 -2.77142 7.96158 -2.5701 -31.6118 -23.1916 7.82114 -23.141 -1.82624 TIMING: 1390000 CPU: 3823.23, 0.00256642/step Wall: 3823.23, 0.00256642/step, 2.57355 hours remaining, 208.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1390000 608.7398 1804.6904 1732.7576 103.5595 -212254.1050 18142.4474 0.0000 0.0000 34451.9104 -155409.9999 298.7848 -189861.9103 -155305.1371 299.3694 -219.5944 -189.4661 561980.6818 0.7986 0.8286 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 -380.006 40.6872 196.906 40.6862 -317.134 105.289 196.905 105.289 -186.402 GPRESSURE: 1391000 -377.124 -21.3407 187.252 87.2532 -328.581 28.5949 172.197 103.203 -69.5635 PRESSAVG: 1391000 -14.9692 -19.7768 21.342 -19.7768 -3.02761 -6.58106 21.342 -6.58102 12.7902 GPRESSAVG: 1391000 -14.6479 -19.9541 21.4976 -19.4711 -3.45376 -6.54056 21.3541 -6.70259 13.2271 TIMING: 1391000 CPU: 3825.81, 0.0025858/step Wall: 3825.81, 0.0025858/step, 2.59227 hours remaining, 208.851562 MB of memory in use. ENERGY: 1391000 635.7750 1795.7499 1737.2507 102.9954 -212092.9468 17967.6490 0.0000 0.0000 34696.3161 -155157.2108 300.9044 -189853.5269 -155053.2732 299.5900 -294.5142 -258.4228 560488.5985 -1.7355 -1.6249 PRESSURE: 1392000 -52.6909 -42.7464 -63.3506 -42.7454 -157.484 147.484 -63.351 147.486 3.12466 GPRESSURE: 1392000 -30.9835 -37.5819 -27.2022 37.9712 -109.866 131.182 -84.6257 158.559 27.5357 PRESSAVG: 1392000 -4.68877 6.94732 -29.5947 6.94732 -9.76084 -5.98866 -29.5948 -5.98861 2.96513 GPRESSAVG: 1392000 -4.8155 7.4576 -29.4814 6.38364 -9.23631 -5.95039 -29.691 -6.16844 2.63701 TIMING: 1392000 CPU: 3828.38, 0.00256912/step Wall: 3828.38, 0.00256912/step, 2.57483 hours remaining, 208.851562 MB of memory in use. ENERGY: 1392000 586.2468 1738.4098 1755.5663 99.1609 -212289.3028 18193.6502 0.0000 0.0000 34602.1957 -155314.0731 300.0882 -189916.2688 -155218.6896 299.2875 -69.0169 -37.7714 559670.9467 -3.8282 -3.8049 LDB: ============= START OF LOAD BALANCING ============== 3832.41 LDB: ============== END OF LOAD BALANCING =============== 3832.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3832.42 LDB: ============= START OF LOAD BALANCING ============== 3832.68 LDB: Largest compute 5842 load 0.021713 is 18.2% of average load 0.119064 LDB: Average compute 0.001352 is 1.1% of average load 0.119064 LDB: TIME 3832.68 LOAD: AVG 0.119064 MAX 0.158788 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.652 MB LDB: TIME 3832.68 LOAD: AVG 0.119064 MAX 0.158788 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 3832.68 LOAD: AVG 0.119064 MAX 0.158788 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: ============== END OF LOAD BALANCING =============== 3832.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3832.69 PRESSURE: 1393000 -222.031 6.88339 -30.2846 6.88336 221.26 39.545 -30.2853 39.5448 -164.798 GPRESSURE: 1393000 -160.63 -99.6016 38.3671 39.1413 238.079 22.4925 -10.4929 71.5522 -130.601 PRESSAVG: 1393000 -34.1517 -25.5831 -14.5226 -25.5831 0.5141 -23.3728 -14.5226 -23.3728 47.1583 GPRESSAVG: 1393000 -33.9557 -26.051 -14.5882 -25.2817 0.396322 -23.3036 -14.0514 -23.3535 47.2488 TIMING: 1393000 CPU: 3830.97, 0.00258637/step Wall: 3830.97, 0.00258637/step, 2.5914 hours remaining, 209.992188 MB of memory in use. ENERGY: 1393000 600.9931 1754.6535 1738.8363 99.0027 -211956.0841 18103.3371 0.0000 0.0000 34459.9533 -155199.3081 298.8546 -189659.2615 -155099.0251 299.1695 -55.1895 -17.7176 561063.4266 4.5069 4.5631 PRESSURE: 1394000 -184.578 22.0755 -84.4239 22.076 111.263 -36.9955 -84.4237 -36.9955 132.038 GPRESSURE: 1394000 -160.012 36.1179 -124.662 48.6662 139.324 -15.6182 -85.3853 -55.9533 169.245 PRESSAVG: 1394000 -56.0188 -8.79515 -3.59019 -8.79518 54.0714 35.2641 -3.59019 35.2641 -0.10192 GPRESSAVG: 1394000 -55.9885 -8.53921 -3.74694 -9.18691 54.0739 35.1114 -4.03306 35.335 -0.319534 TIMING: 1394000 CPU: 3833.54, 0.00257229/step Wall: 3833.54, 0.00257229/step, 2.57657 hours remaining, 210.062500 MB of memory in use. ENERGY: 1394000 613.4847 1839.6914 1739.6058 109.8290 -212242.0369 18101.2224 0.0000 0.0000 34685.6265 -155152.5770 300.8117 -189838.2035 -155054.4316 299.6939 19.5742 49.5193 561019.9698 -0.6831 -0.7447 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1395000 WRITING COORDINATES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1395000 -26.684 92.6344 -66.8065 92.6355 42.4969 9.95562 -66.8074 9.95566 10.7397 GPRESSURE: 1395000 36.9911 54.098 -105.418 162.539 41.6475 2.11227 -168.638 -63.6135 53.5883 PRESSAVG: 1395000 10.8475 -22.7954 7.44807 -22.7954 31.3115 -2.803 7.44809 -2.80296 -30.2591 GPRESSAVG: 1395000 10.9429 -22.7311 7.78002 -22.5769 31.2488 -2.82972 7.24851 -3.13482 -30.038 TIMING: 1395000 CPU: 3837.99, 0.00444282/step Wall: 3837.99, 0.00444282/step, 4.44899 hours remaining, 210.062500 MB of memory in use. ENERGY: 1395000 602.1042 1767.2067 1748.9934 95.6456 -212436.4036 18276.1075 0.0000 0.0000 34617.1870 -155329.1592 300.2182 -189946.3462 -155234.7503 299.4890 8.8509 44.0757 560814.6007 3.9667 4.0512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1395000 WRITING VELOCITIES TO RESTART FILE AT STEP 1395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1396000 -1.1294 5.9979 -102.027 5.99773 -9.17633 -252.697 -102.027 -252.698 70.7445 GPRESSURE: 1396000 51.1326 -43.6994 -67.9135 93.8208 76.1855 -306.891 -172.725 -214.23 36.8268 PRESSAVG: 1396000 -40.7799 -29.823 4.50365 -29.823 81.3729 -9.71716 4.50365 -9.7172 -35.2456 GPRESSAVG: 1396000 -40.8883 -30.2692 4.0741 -30.1943 81.4687 -9.50294 5.21302 -10.0112 -35.3398 TIMING: 1396000 CPU: 3841.01, 0.00302688/step Wall: 3841.01, 0.00302688/step, 3.03024 hours remaining, 210.062500 MB of memory in use. ENERGY: 1396000 577.4768 1767.6728 1727.8670 117.4178 -212300.4037 18178.5886 0.0000 0.0000 34596.4240 -155334.9567 300.0381 -189931.3807 -155248.4820 299.3249 20.1463 54.7150 561524.9757 1.7825 1.7468 LDB: ============= START OF LOAD BALANCING ============== 3845.04 LDB: ============== END OF LOAD BALANCING =============== 3845.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3845.04 LDB: ============= START OF LOAD BALANCING ============== 3845.3 LDB: Largest compute 5842 load 0.021779 is 18.3% of average load 0.119015 LDB: Average compute 0.001346 is 1.1% of average load 0.119015 LDB: TIME 3845.3 LOAD: AVG 0.119015 MAX 0.157325 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.277 MB LDB: TIME 3845.31 LOAD: AVG 0.119015 MAX 0.157325 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: TIME 3845.31 LOAD: AVG 0.119015 MAX 0.157325 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3845.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3845.31 PRESSURE: 1397000 -65.3211 39.3235 102.247 39.3237 80.436 88.4716 102.248 88.4721 -201.474 GPRESSURE: 1397000 -65.7507 21.4156 108.28 1.22765 121.973 26.2574 99.436 145.835 -160.65 PRESSAVG: 1397000 -17.5621 9.52478 -28.9034 9.5248 -13.5408 -31.9731 -28.9034 -31.9731 44.2211 GPRESSAVG: 1397000 -17.44 9.97291 -29.2258 9.74617 -13.4471 -32.3513 -29.2053 -31.8614 43.8798 TIMING: 1397000 CPU: 3843.6, 0.0025856/step Wall: 3843.6, 0.0025856/step, 2.58776 hours remaining, 209.300781 MB of memory in use. ENERGY: 1397000 602.9634 1778.0027 1754.9347 97.1253 -212007.7063 18014.3012 0.0000 0.0000 34238.5659 -155521.8130 296.9346 -189760.3789 -155430.7310 299.2603 -62.1196 -34.8092 561352.6770 4.3727 4.3309 PRESSURE: 1398000 -44.1327 9.78845 -12.6128 9.78917 63.5827 -33.5879 -12.6127 -33.5869 -155.056 GPRESSURE: 1398000 22.074 22.6815 -77.7582 12.0411 65.2172 78.5546 -31.616 -71.6351 -125.021 PRESSAVG: 1398000 -6.6118 5.92914 26.399 5.92912 30.2599 17.1415 26.399 17.1415 -26.9146 GPRESSAVG: 1398000 -6.6596 5.98899 27.1981 6.20617 29.9692 16.861 26.1668 17.2804 -26.6147 TIMING: 1398000 CPU: 3846.16, 0.0025619/step Wall: 3846.16, 0.0025619/step, 2.56332 hours remaining, 209.300781 MB of memory in use. ENERGY: 1398000 587.4260 1792.4869 1773.5436 114.1072 -212457.3856 18118.4719 0.0000 0.0000 34442.3088 -155629.0413 298.7016 -190071.3501 -155534.1805 298.5854 -45.2020 -12.5765 561221.9474 -1.0888 -1.1017 PRESSURE: 1399000 262.343 -67.0081 -20.3354 -67.0068 -6.23803 133.812 -20.3342 133.81 149.227 GPRESSURE: 1399000 298.754 -77.5886 85.4334 -15.3532 -2.71416 26.2275 -128.294 181.774 208.781 PRESSAVG: 1399000 -12.7614 7.86708 31.7605 7.86709 2.69537 19.2735 31.7605 19.2736 7.50226 GPRESSAVG: 1399000 -13.0598 7.58784 31.3375 7.99049 2.78306 19.9941 31.8914 18.8083 7.56362 TIMING: 1399000 CPU: 3848.74, 0.00257666/step Wall: 3848.74, 0.00257666/step, 2.57737 hours remaining, 209.300781 MB of memory in use. ENERGY: 1399000 626.1064 1736.4112 1735.8957 104.2696 -213371.6291 18658.2447 0.0000 0.0000 34481.1197 -156029.5819 299.0382 -190510.7016 -155943.2998 297.9529 135.1107 168.2736 560104.9810 -0.8546 -0.9044 PRESSURE: 1400000 -301.425 125.786 -34.2931 125.786 -325.406 -177.992 -34.2929 -177.993 -206.755 GPRESSURE: 1400000 -234.514 51.9407 -113.977 147.713 -301.134 -126.708 108.744 -187.425 -205.621 PRESSAVG: 1400000 -13.6957 -19.9396 21.9486 -19.9396 -6.51775 -5.99104 21.9486 -5.99102 38.961 GPRESSAVG: 1400000 -13.547 -19.9008 21.9852 -20.1331 -6.44619 -6.29276 22.1806 -5.47925 38.5796 TIMING: 1400000 CPU: 3851.32, 0.00258341/step Wall: 3851.32, 0.00258341/step, 2.58341 hours remaining, 209.300781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1400000 588.9131 1837.7738 1751.8264 111.2598 -212361.2984 18098.4214 0.0000 0.0000 34221.2428 -155751.8611 296.7844 -189973.1039 -155664.8890 297.4000 -277.8622 -247.0894 564325.9253 6.2492 6.1954 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 ============== 3855.43 LDB: ============== END OF LOAD BALANCING =============== 3855.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3855.43 LDB: ============= START OF LOAD BALANCING ============== 3855.69 LDB: Largest compute 5842 load 0.020739 is 17.4% of average load 0.119024 LDB: Average compute 0.001344 is 1.1% of average load 0.119024 LDB: TIME 3855.69 LOAD: AVG 0.119024 MAX 0.161016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.684 MB LDB: TIME 3855.69 LOAD: AVG 0.119024 MAX 0.161016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.887 MB LDB: TIME 3855.69 LOAD: AVG 0.119024 MAX 0.161016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3855.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3855.7 PRESSURE: 1401000 -172.879 -104.746 54.5308 -104.745 -291.651 -0.711597 54.5308 -0.710934 -144.769 GPRESSURE: 1401000 -158.949 -18.8307 13.7962 -121.928 -243.138 -18.2789 167.466 81.3075 -112.079 PRESSAVG: 1401000 -8.28018 -15.4132 -30.1708 -15.4132 4.85057 -20.83 -30.1708 -20.83 4.90373 GPRESSAVG: 1401000 -8.51759 -15.5806 -30.0586 -15.1445 4.92546 -20.6038 -30.8314 -20.5895 5.20539 TIMING: 1401000 CPU: 3853.99, 0.00267297/step Wall: 3853.99, 0.00267297/step, 2.67222 hours remaining, 210.652344 MB of memory in use. ENERGY: 1401000 568.9741 1764.7986 1732.5007 113.7190 -212883.4557 18321.5916 0.0000 0.0000 34565.7922 -155816.0796 299.7725 -190381.8718 -155718.8503 298.3052 -203.0997 -171.3885 563573.8452 0.4914 0.5378 PRESSURE: 1402000 18.8065 139.923 -198.258 139.923 -293.4 -18.5628 -198.259 -18.5638 33.8929 GPRESSURE: 1402000 70.8704 150.455 -237.767 75.2424 -276.849 145.727 -126.42 -161.255 55.7993 PRESSAVG: 1402000 21.8909 6.2526 -7.35909 6.2526 -15.8317 15.5808 -7.35912 15.5808 -5.34756 GPRESSAVG: 1402000 21.8446 6.76093 -7.70986 5.95746 -15.7624 15.8629 -7.24012 15.4995 -5.44265 TIMING: 1402000 CPU: 3856.56, 0.00257051/step Wall: 3856.56, 0.00257051/step, 2.56908 hours remaining, 210.722656 MB of memory in use. ENERGY: 1402000 562.6397 1814.8655 1716.9174 105.4313 -212519.9377 18187.3262 0.0000 0.0000 34503.7584 -155628.9993 299.2345 -190132.7577 -155531.1593 298.3191 -80.2334 -50.0599 563415.4014 0.2372 0.2132 PRESSURE: 1403000 -85.2012 -73.9934 145.216 -73.9942 -303.178 6.25608 145.215 6.2564 52.0594 GPRESSURE: 1403000 -63.7963 16.1955 97.9083 -41.4442 -276.779 7.64674 89.8202 23.9616 103.605 PRESSAVG: 1403000 8.32596 6.30152 -2.23736 6.30144 5.72053 19.3596 -2.23734 19.3596 -12.7773 GPRESSAVG: 1403000 8.23201 6.45028 -1.87657 6.33351 5.74984 18.7881 -2.41314 19.2891 -12.762 TIMING: 1403000 CPU: 3859.13, 0.0025693/step Wall: 3859.13, 0.0025693/step, 2.56716 hours remaining, 210.722656 MB of memory in use. ENERGY: 1403000 618.4465 1813.1341 1734.2587 102.0423 -212195.2963 18147.6624 0.0000 0.0000 34270.8909 -155508.8614 297.2149 -189779.7523 -155421.6375 298.5795 -112.1067 -78.9902 561643.3045 0.4231 0.4066 PRESSURE: 1404000 -95.3706 -116.014 53.5442 -116.014 -402.554 16.5045 53.5428 16.5037 4.04157 GPRESSURE: 1404000 -50.3981 -152.133 92.9452 -152.344 -304.945 -60.9903 126.797 47.3045 -39.8546 PRESSAVG: 1404000 -2.00269 0.361926 -13.7248 0.361928 -2.95218 -37.5649 -13.7248 -37.5649 21.7111 GPRESSAVG: 1404000 -1.52303 0.41542 -13.8486 0.143719 -3.3791 -37.1799 -13.6301 -37.8531 21.7214 TIMING: 1404000 CPU: 3861.71, 0.00258086/step Wall: 3861.71, 0.00258086/step, 2.578 hours remaining, 210.722656 MB of memory in use. ENERGY: 1404000 616.5658 1837.9038 1748.6301 102.1738 -212458.2189 18093.5623 0.0000 0.0000 34455.1255 -155604.2577 298.8127 -190059.3833 -155508.3817 298.7786 -164.6275 -131.7325 562479.8546 5.5854 5.6064 LDB: ============= START OF LOAD BALANCING ============== 3865.74 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 3865.74 LDB: =============== DONE WITH MIGRATION ================ 3865.74 LDB: ============= START OF LOAD BALANCING ============== 3866 LDB: Largest compute 5842 load 0.020989 is 17.6% of average load 0.119013 LDB: Average compute 0.001347 is 1.1% of average load 0.119013 LDB: TIME 3866 LOAD: AVG 0.119013 MAX 0.160289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 3866 LOAD: AVG 0.119013 MAX 0.160289 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: TIME 3866 LOAD: AVG 0.119013 MAX 0.160289 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: ============== END OF LOAD BALANCING =============== 3866 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3866.01 PRESSURE: 1405000 -291.449 -51.5857 109.272 -51.5858 -202.501 74.7775 109.272 74.7778 -103.933 GPRESSURE: 1405000 -310.603 -65.2592 96.0954 -127.013 -127.195 41.6415 79.6634 28.5936 -62.4285 PRESSAVG: 1405000 -24.6828 2.81139 -9.01178 2.81141 4.01625 -7.91387 -9.01181 -7.91386 7.735 GPRESSAVG: 1405000 -25.0625 2.89673 -8.81508 3.05267 4.18956 -8.18359 -9.10702 -7.40583 7.87558 TIMING: 1405000 CPU: 3864.3, 0.00258503/step Wall: 3864.3, 0.00258503/step, 2.58144 hours remaining, 209.476562 MB of memory in use. ENERGY: 1405000 625.0014 1758.1902 1743.3145 103.8251 -212851.2914 18310.3276 0.0000 0.0000 34477.9808 -155832.6518 299.0109 -190310.6326 -155738.5004 297.8658 -199.2941 -166.7420 561429.4995 -4.3105 -4.3325 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 -204.291 -199.942 116.285 -199.941 -8.88522 -9.72848 116.285 -9.72773 -68.39 GPRESSURE: 1406000 -171.862 -151.93 130.312 -139.107 36.934 -15.3244 91.7095 -50.5023 -59.1183 PRESSAVG: 1406000 -23.3587 -33.1736 -6.74081 -33.1736 42.224 21.2254 -6.74082 21.2254 22.237 GPRESSAVG: 1406000 -23.1777 -33.4253 -6.19117 -32.7616 41.8882 21.6407 -6.83691 20.6163 22.3809 TIMING: 1406000 CPU: 3866.88, 0.00258288/step Wall: 3866.88, 0.00258288/step, 2.57857 hours remaining, 209.679688 MB of memory in use. ENERGY: 1406000 613.0388 1845.7813 1717.5057 97.9919 -212675.6886 18072.1357 0.0000 0.0000 34408.3907 -155920.8446 298.4074 -190329.2353 -155827.1696 298.1470 -93.8553 -64.6821 559645.0701 13.7008 13.6971 PRESSURE: 1407000 45.0318 -144.517 -75.9666 -144.519 -50.743 -121.073 -75.9663 -121.072 133.317 GPRESSURE: 1407000 62.0459 -139.608 -58.2246 -137.234 33.6804 -119.22 -89.4615 -146.733 136.51 PRESSAVG: 1407000 10.4878 10.7454 9.9097 10.7454 -8.01817 8.63321 9.90969 8.63321 -11.1785 GPRESSAVG: 1407000 10.554 10.7429 9.27346 10.6479 -7.99918 8.12806 10.0785 8.90489 -11.3222 TIMING: 1407000 CPU: 3869.46, 0.00258172/step Wall: 3869.46, 0.00258172/step, 2.5767 hours remaining, 209.679688 MB of memory in use. ENERGY: 1407000 605.2923 1881.2358 1729.8592 106.7479 -212636.6958 18406.4974 0.0000 0.0000 34487.0311 -155420.0320 299.0894 -189907.0631 -155322.7407 298.2862 42.5351 77.4120 562005.1431 -2.9030 -2.9225 PRESSURE: 1408000 -228.894 120.645 -63.2692 120.645 -352.297 -140.805 -63.2695 -140.806 -102.427 GPRESSURE: 1408000 -286.427 108.865 -135.169 -17.6129 -264.695 -191.872 13.3222 -115.113 -42.4253 PRESSAVG: 1408000 -18.6349 -21.8847 26.7325 -21.8847 8.09177 -28.7924 26.7325 -28.7924 8.77363 GPRESSAVG: 1408000 -18.9575 -21.7599 26.5669 -21.7746 8.37566 -28.6795 26.6502 -28.4623 8.93697 TIMING: 1408000 CPU: 3872.05, 0.0025819/step Wall: 3872.05, 0.0025819/step, 2.57616 hours remaining, 209.679688 MB of memory in use. ENERGY: 1408000 621.0320 1841.2782 1748.2803 103.7652 -212185.9967 17945.7162 0.0000 0.0000 34506.4108 -155419.5139 299.2575 -189925.9247 -155318.4702 299.5094 -227.8726 -197.8488 562902.2344 -0.5898 -0.5483 LDB: ============= START OF LOAD BALANCING ============== 3876.07 LDB: ============== END OF LOAD BALANCING =============== 3876.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3876.08 LDB: ============= START OF LOAD BALANCING ============== 3876.33 LDB: Largest compute 5842 load 0.020642 is 17.3% of average load 0.119011 LDB: Average compute 0.001344 is 1.1% of average load 0.119011 LDB: TIME 3876.34 LOAD: AVG 0.119011 MAX 0.158899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 3876.34 LOAD: AVG 0.119011 MAX 0.158899 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 3876.34 LOAD: AVG 0.119011 MAX 0.158899 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: ============== END OF LOAD BALANCING =============== 3876.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3876.34 PRESSURE: 1409000 -77.8659 -251.741 2.55666 -251.742 -154.235 82.7602 2.55632 82.7594 -14.5283 GPRESSURE: 1409000 -40.8646 -221.87 10.0539 -222.819 -119.829 162.796 52.7123 86.1131 7.03876 PRESSAVG: 1409000 11.8356 21.3814 -19.8599 21.3814 -33.1782 -1.08719 -19.8599 -1.08722 2.61817 GPRESSAVG: 1409000 12.1962 21.5998 -19.3437 21.3875 -33.5816 -0.878984 -20.017 -1.25379 2.52529 TIMING: 1409000 CPU: 3874.64, 0.00259335/step Wall: 3874.64, 0.00259335/step, 2.58687 hours remaining, 210.722656 MB of memory in use. ENERGY: 1409000 588.1572 1824.0492 1735.8688 97.0473 -211829.1455 18046.3821 0.0000 0.0000 34560.5067 -154977.1342 299.7266 -189537.6409 -154884.6924 299.7859 -82.2097 -51.2182 562423.2552 -6.2415 -6.2867 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: 1410000 -173.269 -70.3525 90.1222 -70.353 -48.7622 -85.9274 90.1223 -85.9263 -114.38 GPRESSURE: 1410000 -129.837 -136.943 225.413 -60.3907 -20.4484 -200.348 -15.4482 24.0104 -86.5139 PRESSAVG: 1410000 4.28483 7.25189 9.08081 7.25192 -5.19587 -10.1968 9.08083 -10.1969 -9.74135 GPRESSAVG: 1410000 4.01791 7.03926 8.56728 7.17341 -4.99804 -10.5472 9.22175 -9.68363 -9.73087 TIMING: 1410000 CPU: 3877.23, 0.00259155/step Wall: 3877.23, 0.00259155/step, 2.58435 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: 1410000 576.0604 1777.0762 1756.6605 107.7561 -212170.3214 18085.6794 0.0000 0.0000 34438.6033 -155428.4856 298.6694 -189867.0888 -155333.1113 299.5824 -112.1373 -78.9332 562516.0258 -3.5508 -3.5703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1410000 PRESSURE: 1411000 -55.1133 170.018 -27.0946 170.018 59.3697 51.9478 -27.0944 51.949 112.399 GPRESSURE: 1411000 -38.1287 159.159 -29.2569 171.322 137.622 44.9003 -64.409 52.0825 128.757 PRESSAVG: 1411000 -26.2037 -15.8182 20.0075 -15.8182 -3.30638 -9.29827 20.0074 -9.29827 34.4848 GPRESSAVG: 1411000 -26.2315 -15.8671 20.0439 -15.6956 -3.29686 -9.08681 20.1901 -9.71243 34.5613 TIMING: 1411000 CPU: 3879.8, 0.00257097/step Wall: 3879.8, 0.00257097/step, 2.56311 hours remaining, 210.914062 MB of memory in use. ENERGY: 1411000 589.9898 1818.0870 1746.9270 118.7338 -212433.5644 18259.4208 0.0000 0.0000 34545.8887 -155354.5174 299.5999 -189900.4061 -155265.5800 298.7140 38.8852 76.0833 561305.5494 1.6582 1.6777 PRESSURE: 1412000 -111.374 95.4511 104.822 95.4513 -205.211 -25.409 104.821 -25.4102 -244.427 GPRESSURE: 1412000 -128.189 22.4401 34.8734 54.2395 -152.778 -49.0515 169.652 22.1588 -173.227 PRESSAVG: 1412000 10.0694 -7.60887 18.0122 -7.60888 6.84689 -12.2459 18.0121 -12.2458 2.03363 GPRESSAVG: 1412000 10.0826 -7.75357 18.0955 -7.79656 6.9187 -12.1665 18.1876 -12.4045 2.05936 TIMING: 1412000 CPU: 3882.36, 0.00256184/step Wall: 3882.36, 0.00256184/step, 2.5533 hours remaining, 210.914062 MB of memory in use. ENERGY: 1412000 603.5371 1760.0924 1750.4079 108.0891 -212121.2797 17926.1876 0.0000 0.0000 34668.5160 -155304.4496 300.6633 -189972.9657 -155204.3185 299.2957 -187.0037 -151.3982 561350.8286 6.3166 6.3536 LDB: ============= START OF LOAD BALANCING ============== 3886.39 LDB: ============== END OF LOAD BALANCING =============== 3886.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3886.39 LDB: ============= START OF LOAD BALANCING ============== 3886.65 LDB: Largest compute 5842 load 0.021909 is 18.4% of average load 0.119047 LDB: Average compute 0.001347 is 1.1% of average load 0.119047 LDB: TIME 3886.65 LOAD: AVG 0.119047 MAX 0.160723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 3886.65 LOAD: AVG 0.119047 MAX 0.160723 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: TIME 3886.65 LOAD: AVG 0.119047 MAX 0.160723 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: ============== END OF LOAD BALANCING =============== 3886.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3886.66 PRESSURE: 1413000 -144.755 -12.9531 9.32639 -12.9529 -138.85 142.978 9.32697 142.977 -121.833 GPRESSURE: 1413000 -37.1378 -38.052 -35.2598 21.3478 -140.816 155.096 74.2572 73.227 -121.672 PRESSAVG: 1413000 46.1652 -30.1612 -12.1456 -30.1612 -11.3307 -5.14339 -12.1456 -5.14337 -27.4403 GPRESSAVG: 1413000 46.5646 -30.2096 -12.0974 -30.5843 -11.17 -5.07419 -12.3262 -4.82357 -27.7218 TIMING: 1413000 CPU: 3884.95, 0.00258842/step Wall: 3884.95, 0.00258842/step, 2.57908 hours remaining, 208.851562 MB of memory in use. ENERGY: 1413000 632.7014 1782.1912 1739.2316 106.0988 -212086.4799 18079.5293 0.0000 0.0000 34477.2596 -155269.4680 299.0047 -189746.7276 -155179.2377 299.4882 -135.1456 -99.8752 562221.9176 2.4647 2.5576 PRESSURE: 1414000 -78.4801 -14.1749 -111.208 -14.1738 -284.464 31.1996 -111.209 31.1996 -60.5076 GPRESSURE: 1414000 -26.5886 -67.7451 -149.097 -46.4896 -215.665 18.0227 -15.4981 30.0451 -77.4607 PRESSAVG: 1414000 4.2028 21.8151 -25.6988 21.8151 -14.9867 25.0355 -25.6989 25.0355 17.4821 GPRESSAVG: 1414000 3.91987 21.7125 -26.1902 22.3658 -15.0412 24.633 -25.3 25.1666 17.7761 TIMING: 1414000 CPU: 3887.53, 0.00257573/step Wall: 3887.53, 0.00257573/step, 2.56571 hours remaining, 209.054688 MB of memory in use. ENERGY: 1414000 614.8258 1783.4353 1730.4606 97.3008 -211996.0853 18133.5012 0.0000 0.0000 34466.8674 -155169.6943 298.9145 -189636.5616 -155079.0640 300.2051 -141.1505 -106.5716 563178.0619 2.2328 2.2183 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: 1415000 -113.257 29.2632 2.76326 29.262 -133.489 29.5429 2.76341 29.543 -157.699 GPRESSURE: 1415000 -61.1374 21.8848 -32.4192 106.355 -169.466 71.2494 28.2033 -47.1556 -96.8813 PRESSAVG: 1415000 13.1192 -1.72084 -23.0015 -1.72082 -15.012 6.25555 -23.0015 6.25558 -1.12667 GPRESSAVG: 1415000 13.1473 -1.28792 -22.907 -1.60594 -14.8495 6.45285 -23.3812 6.34077 -1.15518 TIMING: 1415000 CPU: 3890.24, 0.00271289/step Wall: 3890.24, 0.00271289/step, 2.70159 hours remaining, 209.179688 MB of memory in use. ENERGY: 1415000 617.5475 1784.2167 1745.3025 105.9270 -212163.4913 18055.7948 0.0000 0.0000 34713.3108 -155141.3920 301.0518 -189854.7028 -155047.1204 299.7967 -134.8152 -109.1615 562954.2218 -1.0065 -0.9525 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1415000 PRESSURE: 1416000 128.266 198.098 0.577513 198.097 -125.543 -309.302 0.577571 -309.302 0.0804213 GPRESSURE: 1416000 113.659 185.686 -54.8675 233.175 -69.3228 -289.786 -35.2823 -352.991 58.6695 PRESSAVG: 1416000 36.2184 -18.8865 -39.0893 -18.8865 -1.38654 -5.70786 -39.0893 -5.70783 -30.7737 GPRESSAVG: 1416000 36.2924 -19.2936 -39.1617 -19.2183 -1.34789 -6.12058 -38.9695 -5.97589 -30.8111 TIMING: 1416000 CPU: 3892.82, 0.00257734/step Wall: 3892.82, 0.00257734/step, 2.56589 hours remaining, 209.179688 MB of memory in use. ENERGY: 1416000 645.3008 1807.6988 1733.7085 108.9163 -212355.8559 18247.5420 0.0000 0.0000 34665.7182 -155146.9713 300.6391 -189812.6895 -155053.0730 299.8382 0.9344 34.3353 561300.4511 1.3527 1.3778 LDB: ============= START OF LOAD BALANCING ============== 3896.85 LDB: ============== END OF LOAD BALANCING =============== 3896.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3896.85 LDB: ============= START OF LOAD BALANCING ============== 3897.11 LDB: Largest compute 5842 load 0.021398 is 18.0% of average load 0.119035 LDB: Average compute 0.001349 is 1.1% of average load 0.119035 LDB: TIME 3897.12 LOAD: AVG 0.119035 MAX 0.158849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.746 MB LDB: TIME 3897.12 LOAD: AVG 0.119035 MAX 0.158849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: TIME 3897.12 LOAD: AVG 0.119035 MAX 0.158849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: ============== END OF LOAD BALANCING =============== 3897.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3897.12 PRESSURE: 1417000 -279.154 -141.64 -36.475 -141.641 204.079 51.576 -36.4743 51.5762 -3.29415 GPRESSURE: 1417000 -258.949 -120.188 -74.6386 -164.788 260.326 54.7196 8.21911 36.4632 16.7509 PRESSAVG: 1417000 48.9559 56.0208 9.0949 56.0208 -25.584 -38.3137 9.09492 -38.3137 -3.35772 GPRESSAVG: 1417000 48.9587 56.1136 9.27821 56.0498 -25.5093 -38.3636 9.13319 -38.3067 -3.1335 TIMING: 1417000 CPU: 3895.41, 0.0025944/step Wall: 3895.41, 0.0025944/step, 2.58215 hours remaining, 209.167969 MB of memory in use. ENERGY: 1417000 606.9855 1823.0399 1722.6473 103.0971 -212753.9681 18441.4986 0.0000 0.0000 34359.4038 -155697.2959 297.9826 -190056.6998 -155614.0959 298.9638 -26.1229 6.0426 560584.4340 6.6714 6.7720 PRESSURE: 1418000 -92.6271 -19.356 -106.999 -19.3559 -127.798 -96.292 -106.999 -96.2922 64.8502 GPRESSURE: 1418000 -96.8317 16.2508 -156.776 21.2033 -114.677 -103.342 -105.91 -195.751 150.277 PRESSAVG: 1418000 -3.52397 21.9423 -6.09243 21.9423 5.85805 1.86275 -6.09239 1.86277 6.20497 GPRESSAVG: 1418000 -3.12136 21.4848 -6.20057 22.0511 5.50064 1.9104 -6.22179 1.78791 6.25501 TIMING: 1418000 CPU: 3898, 0.00258833/step Wall: 3898, 0.00258833/step, 2.57539 hours remaining, 209.167969 MB of memory in use. ENERGY: 1418000 619.5031 1789.7368 1761.7659 96.1448 -212680.8231 18156.9573 0.0000 0.0000 34584.7678 -155671.9473 299.9370 -190256.7151 -155579.5194 298.5253 -51.8585 -20.4106 559164.4951 2.8463 2.8781 PRESSURE: 1419000 -150.747 -46.8228 -207.122 -46.823 -92.4757 154.501 -207.12 154.502 183.842 GPRESSURE: 1419000 -85.7805 -51.1401 -204.14 7.29602 -63.2902 182.693 -177.449 112.719 180.25 PRESSAVG: 1419000 3.24289 9.84944 -37.8386 9.84949 11.9316 1.42124 -37.8386 1.42126 -17.7761 GPRESSAVG: 1419000 2.64389 10.0189 -37.7138 9.62079 12.2059 1.44416 -37.8847 1.94457 -17.4791 TIMING: 1419000 CPU: 3900.57, 0.00257432/step Wall: 3900.57, 0.00257432/step, 2.56073 hours remaining, 209.167969 MB of memory in use. ENERGY: 1419000 574.7347 1853.7385 1721.4304 105.4801 -212049.0705 18008.6556 0.0000 0.0000 34335.2745 -155449.7566 297.7733 -189785.0311 -155361.6947 298.8807 -19.7936 10.3931 561005.7091 -0.8672 -0.8765 PRESSURE: 1420000 135.741 -103.948 63.8585 -103.949 -3.45533 14.2933 63.8593 14.2926 -154.962 GPRESSURE: 1420000 195.619 -104.595 63.7163 -101.902 -18.3732 62.8444 58.0244 81.3903 -116.972 PRESSAVG: 1420000 25.045 -15.7203 -10.3736 -15.7203 5.60716 12.7302 -10.3737 12.7302 -2.11004 GPRESSAVG: 1420000 25.4632 -15.9499 -10.4344 -15.4948 5.5828 12.9649 -10.6321 12.2372 -2.4082 TIMING: 1420000 CPU: 3903.15, 0.00257643/step Wall: 3903.15, 0.00257643/step, 2.56212 hours remaining, 209.167969 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: 1420000 610.0189 1812.0805 1716.9735 115.6299 -212388.5306 18255.3418 0.0000 0.0000 34421.3036 -155457.1824 298.5194 -189878.4860 -155356.0362 298.8009 -7.5586 20.0911 561669.6480 9.5140 9.5459 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 ============== 3907.2 LDB: ============== END OF LOAD BALANCING =============== 3907.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3907.2 LDB: ============= START OF LOAD BALANCING ============== 3907.46 LDB: Largest compute 5842 load 0.020853 is 17.5% of average load 0.119036 LDB: Average compute 0.001343 is 1.1% of average load 0.119036 LDB: TIME 3907.46 LOAD: AVG 0.119036 MAX 0.158988 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.48 MB LDB: TIME 3907.46 LOAD: AVG 0.119036 MAX 0.158988 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: TIME 3907.46 LOAD: AVG 0.119036 MAX 0.158988 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.551 MB LDB: ============== END OF LOAD BALANCING =============== 3907.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3907.47 PRESSURE: 1421000 -190.588 108.367 -165.267 108.367 180.244 -94.7277 -165.267 -94.7275 -53.8504 GPRESSURE: 1421000 -136.557 109.841 -41.5006 86.0171 171.998 -5.28806 -225.74 -91.8912 -11.8904 PRESSAVG: 1421000 52.5461 -0.786541 1.76334 -0.786519 -23.3202 17.9771 1.76329 17.9771 -7.50798 GPRESSAVG: 1421000 52.5383 -0.839343 1.95674 -0.969271 -23.572 17.6618 1.719 17.9045 -7.27574 TIMING: 1421000 CPU: 3905.76, 0.00260829/step Wall: 3905.76, 0.00260829/step, 2.59307 hours remaining, 210.199219 MB of memory in use. ENERGY: 1421000 591.8911 1724.5319 1737.8370 97.6552 -211866.3801 18060.0259 0.0000 0.0000 34268.8972 -155385.5418 297.1976 -189654.4390 -155289.2494 299.4987 -21.3983 7.8499 560444.8178 7.2393 7.2302 PRESSURE: 1422000 -25.3039 117.385 82.2479 117.384 -312.112 77.6136 82.2478 77.6139 -149.934 GPRESSURE: 1422000 4.60699 136.852 19.1771 155.244 -285.496 29.085 225.265 31.131 -119.233 PRESSAVG: 1422000 -4.90055 6.13486 45.1786 6.13488 4.15509 -22.6177 45.1786 -22.6177 -6.76753 GPRESSAVG: 1422000 -4.75827 6.1057 44.9158 6.29886 4.07741 -22.7466 45.0844 -22.2549 -6.93607 TIMING: 1422000 CPU: 3908.34, 0.00257693/step Wall: 3908.34, 0.00257693/step, 2.56119 hours remaining, 210.199219 MB of memory in use. ENERGY: 1422000 599.4706 1779.4963 1790.4997 109.3341 -212074.9864 18215.5785 0.0000 0.0000 34539.9681 -155040.6390 299.5485 -189580.6071 -154951.2067 299.9631 -162.4500 -133.3740 563412.7730 -2.5043 -2.5390 PRESSURE: 1423000 -206.793 -70.8191 16.347 -70.8188 -233.329 62.5081 16.3477 62.5074 -240.161 GPRESSURE: 1423000 -223.042 -170.028 -26.8775 50.7727 -190.178 39.8263 5.97037 47.3453 -174.759 PRESSAVG: 1423000 -43.3972 5.30835 18.8842 5.30838 18.0656 -3.17912 18.8842 -3.17909 24.7581 GPRESSAVG: 1423000 -43.6681 5.41696 18.6718 5.47611 18.1458 -3.00056 18.8577 -3.06302 24.9313 TIMING: 1423000 CPU: 3910.91, 0.0025707/step Wall: 3910.91, 0.0025707/step, 2.55428 hours remaining, 210.199219 MB of memory in use. ENERGY: 1423000 591.4557 1782.6993 1756.2909 105.9319 -211735.2223 17880.7664 0.0000 0.0000 34638.6108 -154979.4673 300.4040 -189618.0781 -154888.5460 300.0759 -226.7608 -195.9929 562179.2607 -0.1912 -0.1970 PRESSURE: 1424000 -75.2374 -51.7 -130.02 -51.6997 112.358 81.5921 -130.021 81.5943 -182.828 GPRESSURE: 1424000 -24.6178 -71.3407 -89.2047 -85.7718 116.544 84.2238 -214.074 0.631915 -139.528 PRESSAVG: 1424000 10.293 -29.4904 8.01749 -29.4904 -9.37581 10.2756 8.0175 10.2756 -8.76376 GPRESSAVG: 1424000 10.4757 -29.5878 7.60577 -30.0878 -9.29338 9.98371 8.64402 10.4505 -9.15748 TIMING: 1424000 CPU: 3913.49, 0.00258257/step Wall: 3913.49, 0.00258257/step, 2.56535 hours remaining, 210.199219 MB of memory in use. ENERGY: 1424000 603.5975 1790.0661 1759.0115 103.1059 -211833.3591 18056.2651 0.0000 0.0000 34438.7569 -155082.5561 298.6708 -189521.3130 -154986.8778 300.3391 -48.5691 -15.8672 562832.7007 -2.6155 -2.6584 LDB: ============= START OF LOAD BALANCING ============== 3917.51 LDB: ============== END OF LOAD BALANCING =============== 3917.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3917.52 LDB: ============= START OF LOAD BALANCING ============== 3917.77 LDB: Largest compute 5842 load 0.020396 is 17.1% of average load 0.119059 LDB: Average compute 0.001344 is 1.1% of average load 0.119059 LDB: TIME 3917.78 LOAD: AVG 0.119059 MAX 0.158231 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.719 MB LDB: TIME 3917.78 LOAD: AVG 0.119059 MAX 0.158231 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: TIME 3917.78 LOAD: AVG 0.119059 MAX 0.158231 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: ============== END OF LOAD BALANCING =============== 3917.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3917.78 PRESSURE: 1425000 -248.827 -23.9547 -81.045 -23.9553 95.9817 63.2834 -81.0447 63.2828 -229.178 GPRESSURE: 1425000 -263.865 -6.66012 -107.672 -19.7672 163.171 123.121 -72.5002 79.5519 -185.189 PRESSAVG: 1425000 -7.04974 -11.0586 -16.7435 -11.0586 -15.8582 13.6193 -16.7435 13.6193 18.3841 GPRESSAVG: 1425000 -7.12862 -10.986 -16.3253 -10.4574 -15.7179 14.1236 -17.087 13.3901 18.3129 TIMING: 1425000 CPU: 3916.07, 0.00257792/step Wall: 3916.07, 0.00257792/step, 2.56001 hours remaining, 209.679688 MB of memory in use. ENERGY: 1425000 604.7765 1797.0928 1753.9532 108.1612 -212119.0947 18039.3071 0.0000 0.0000 34582.3105 -155233.4933 299.9157 -189815.8038 -155140.1626 299.4669 -127.3412 -95.2943 561858.8343 -1.5079 -1.5112 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 38.6498 -71.1969 -35.3992 -71.1961 -97.9868 36.7531 -35.3983 36.7529 95.3897 GPRESSURE: 1426000 72.6903 -66.6222 -112.874 -147.415 -107.321 44.0133 15.1832 -13.8589 160.534 PRESSAVG: 1426000 -7.67199 4.79319 4.60561 4.79318 1.69107 -3.27495 4.60566 -3.27495 2.16977 GPRESSAVG: 1426000 -7.70843 4.40157 4.41977 4.43704 1.75201 -3.69725 4.7128 -3.32271 2.33868 TIMING: 1426000 CPU: 3918.99, 0.00291918/step Wall: 3918.99, 0.00291918/step, 2.8981 hours remaining, 209.882812 MB of memory in use. ENERGY: 1426000 552.1830 1739.5613 1715.9554 90.8119 -212487.3952 18189.4771 0.0000 0.0000 34415.3978 -155784.0085 298.4682 -190199.4063 -155683.8739 299.2037 12.0176 41.9680 560379.8443 -1.2704 -1.2059 PRESSURE: 1427000 185.88 140.268 -30.4939 140.268 22.2913 8.5559 -30.4936 8.55446 -79.4457 GPRESSURE: 1427000 213.731 110.631 10.9248 123.367 51.0092 23.8478 -22.3348 -27.0839 -46.1858 PRESSAVG: 1427000 8.87327 -19.1752 -9.18826 -19.1752 6.04194 2.46508 -9.18829 2.46508 -14.9171 GPRESSAVG: 1427000 8.82652 -18.7888 -9.31588 -18.8091 5.8961 2.83367 -9.24874 2.61786 -14.3683 TIMING: 1427000 CPU: 3921.55, 0.00256527/step Wall: 3921.55, 0.00256527/step, 2.54603 hours remaining, 209.882812 MB of memory in use. ENERGY: 1427000 573.3372 1806.6325 1739.0262 109.2349 -212399.0701 18180.1062 0.0000 0.0000 34382.6700 -155608.0631 298.1843 -189990.7331 -155512.0175 298.5913 42.9085 72.8516 561483.8956 -0.0006 0.1181 PRESSURE: 1428000 52.5362 224.509 -13.8513 224.507 -203.104 -5.44704 -13.8515 -5.44736 -2.63472 GPRESSURE: 1428000 55.9861 188.853 1.17961 192.049 -136.494 -42.2928 -26.7427 36.113 25.015 PRESSAVG: 1428000 4.36244 10.4797 8.32718 10.4797 12.001 1.79034 8.32718 1.79039 -25.8768 GPRESSAVG: 1428000 4.38477 9.98129 8.38949 10.7672 12.45 1.85108 8.39377 2.09303 -26.1992 TIMING: 1428000 CPU: 3924.12, 0.00256891/step Wall: 3924.12, 0.00256891/step, 2.54893 hours remaining, 209.882812 MB of memory in use. ENERGY: 1428000 586.4422 1827.4024 1736.5480 102.4488 -212636.1439 18271.4415 0.0000 0.0000 34412.3300 -155699.5309 298.4416 -190111.8609 -155604.1684 298.3995 -51.0676 -18.4977 562216.4820 -3.1711 -3.1215 LDB: ============= START OF LOAD BALANCING ============== 3928.15 LDB: ============== END OF LOAD BALANCING =============== 3928.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3928.15 LDB: ============= START OF LOAD BALANCING ============== 3928.4 LDB: Largest compute 5842 load 0.022153 is 18.6% of average load 0.119115 LDB: Average compute 0.001347 is 1.1% of average load 0.119115 LDB: TIME 3928.41 LOAD: AVG 0.119115 MAX 0.158629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.938 MB LDB: TIME 3928.41 LOAD: AVG 0.119115 MAX 0.158629 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: TIME 3928.41 LOAD: AVG 0.119115 MAX 0.158629 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.941 MB LDB: ============== END OF LOAD BALANCING =============== 3928.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3928.41 PRESSURE: 1429000 -170.183 107.843 -118 107.843 171.252 134.364 -118 134.367 166.797 GPRESSURE: 1429000 -175.46 46.2852 -133.343 220.462 213.293 116.912 -122.757 108.867 222.861 PRESSAVG: 1429000 -14.6896 -4.32636 -23.9212 -4.32634 15.5982 -14.078 -23.9212 -14.0781 -1.203 GPRESSAVG: 1429000 -14.4969 -4.06092 -24.2509 -4.47781 15.3505 -14.1862 -23.8853 -14.2546 -1.08273 TIMING: 1429000 CPU: 3926.7, 0.00257545/step Wall: 3926.7, 0.00257545/step, 2.5547 hours remaining, 209.218750 MB of memory in use. ENERGY: 1429000 603.2815 1725.0006 1756.1571 101.4321 -212398.5980 18365.5052 0.0000 0.0000 34508.3823 -155338.8391 299.2746 -189847.2214 -155250.1181 299.2836 55.9554 86.8980 559040.9524 -0.0981 -0.0764 PRESSURE: 1430000 10.5217 81.0734 8.55748 81.0736 -108.533 138.046 8.55656 138.046 -113.634 GPRESSURE: 1430000 38.2995 74.5299 22.1121 26.5877 -87.14 75.5486 -2.26031 47.2445 -56.8347 PRESSAVG: 1430000 37.4551 -5.49526 -9.47106 -5.49526 -23.7714 4.56649 -9.47109 4.5665 -19.0681 GPRESSAVG: 1430000 37.2293 -5.48935 -9.05556 -5.23932 -23.6886 4.44133 -9.88403 4.55379 -19.1253 TIMING: 1430000 CPU: 3929.27, 0.00256958/step Wall: 3929.27, 0.00256958/step, 2.54817 hours remaining, 209.421875 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: 1430000 607.2182 1736.7524 1750.2120 97.3941 -212290.2916 18177.4607 0.0000 0.0000 34434.6225 -155486.6318 298.6349 -189921.2543 -155393.0409 298.6985 -70.5482 -35.2251 562520.4542 -1.7948 -1.8615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1430000 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: 1431000 6.32545 -35.3059 18.7374 -35.3058 127.901 -16.4995 18.7371 -16.4993 -50.7061 GPRESSURE: 1431000 19.1132 46.8675 105.425 -72.1484 226.085 26.4119 -51.8587 -26.9718 -51.9808 PRESSAVG: 1431000 40.3826 8.24334 25.0903 8.24329 -16.8601 -1.02879 25.0903 -1.02879 -12.015 GPRESSAVG: 1431000 40.1584 8.38325 24.9814 8.00977 -16.9629 -0.972834 25.0902 -0.747957 -11.8729 TIMING: 1431000 CPU: 3931.93, 0.00266054/step Wall: 3931.93, 0.00266054/step, 2.63763 hours remaining, 209.421875 MB of memory in use. ENERGY: 1431000 608.8624 1815.1660 1726.4034 89.7206 -212342.2407 18354.6491 0.0000 0.0000 34497.8080 -155249.6312 299.1829 -189747.4392 -155156.9287 298.9571 27.8402 64.4058 562954.1731 3.8358 3.7742 PRESSURE: 1432000 -1.65209 6.38469 -8.955 6.38565 -28.9802 -79.124 -8.95467 -79.1239 -58.6622 GPRESSURE: 1432000 4.18001 -59.2349 -45.9096 -21.052 24.0228 -92.9637 25.4371 -53.4753 -23.1673 PRESSAVG: 1432000 7.65482 9.35826 0.499327 9.35824 -9.32066 -11.1841 0.499298 -11.1842 3.15065 GPRESSAVG: 1432000 8.01171 9.09401 0.412109 9.64463 -9.59438 -11.1943 0.843056 -11.7782 3.07084 TIMING: 1432000 CPU: 3934.5, 0.00256927/step Wall: 3934.5, 0.00256927/step, 2.54643 hours remaining, 209.421875 MB of memory in use. ENERGY: 1432000 569.8854 1798.5388 1749.4739 90.9116 -211980.6884 18256.7308 0.0000 0.0000 34502.7224 -155012.4254 299.2255 -189515.1478 -154923.8209 299.4750 -29.7648 1.6785 561761.1835 0.4949 0.4961 LDB: ============= START OF LOAD BALANCING ============== 3938.52 LDB: ============== END OF LOAD BALANCING =============== 3938.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3938.53 LDB: ============= START OF LOAD BALANCING ============== 3938.78 LDB: Largest compute 5842 load 0.022726 is 19.1% of average load 0.119131 LDB: Average compute 0.001350 is 1.1% of average load 0.119131 LDB: TIME 3938.79 LOAD: AVG 0.119131 MAX 0.158432 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.688 MB LDB: TIME 3938.79 LOAD: AVG 0.119131 MAX 0.158432 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.758 MB LDB: TIME 3938.79 LOAD: AVG 0.119131 MAX 0.158432 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.758 MB LDB: ============== END OF LOAD BALANCING =============== 3938.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3938.79 PRESSURE: 1433000 -13.1715 97.9534 -270.856 97.9541 85.0348 65.8296 -270.855 65.8287 -83.3496 GPRESSURE: 1433000 -1.40829 36.7426 -281.151 97.1506 96.5565 96.2745 -345.709 -19.0637 -8.87737 PRESSAVG: 1433000 -16.8684 3.8355 -9.16023 3.83548 -0.160611 8.87812 -9.16023 8.87814 -1.84082 GPRESSAVG: 1433000 -17.1296 3.23516 -9.16851 4.13356 0.0111567 9.25042 -9.33854 8.86694 -2.07944 TIMING: 1433000 CPU: 3937.08, 0.00258389/step Wall: 3937.08, 0.00258389/step, 2.56021 hours remaining, 208.398438 MB of memory in use. ENERGY: 1433000 643.3336 1797.6855 1733.4995 107.6958 -212068.3471 18282.8799 0.0000 0.0000 34363.9081 -155139.3446 298.0216 -189503.2526 -155041.5766 299.8911 -3.8288 28.7569 562961.8124 -6.2899 -6.3993 PRESSURE: 1434000 -96.2761 -3.38199 21.8351 -3.38251 -246.151 -1.52685 21.835 -1.52747 -256.538 GPRESSURE: 1434000 -41.4988 7.45757 -8.14079 -8.93746 -281.828 23.0433 -2.57022 -64.7188 -170.946 PRESSAVG: 1434000 -13.6971 -9.21188 -11.4132 -9.21191 -17.1964 3.62725 -11.4132 3.62725 23.4385 GPRESSAVG: 1434000 -13.7002 -8.88522 -11.24 -9.26409 -17.2147 2.96076 -11.5055 3.83285 23.6147 TIMING: 1434000 CPU: 3939.65, 0.00257522/step Wall: 3939.65, 0.00257522/step, 2.5509 hours remaining, 208.597656 MB of memory in use. ENERGY: 1434000 583.1814 1826.7577 1740.6076 102.1270 -212345.6535 18060.4202 0.0000 0.0000 34570.4660 -155462.0937 299.8130 -190032.5597 -155365.1075 299.3008 -199.6550 -164.7576 563396.2341 -2.4850 -2.4334 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: 1435000 -64.3478 132.705 84.7082 132.704 -397.846 19.2648 84.7068 19.2646 -14.7329 GPRESSURE: 1435000 -109.663 126.072 109.901 160.594 -328.539 152.056 138.962 -62.2214 60.5059 PRESSAVG: 1435000 -6.90808 5.77444 13.9464 5.77443 -4.06383 -21.6684 13.9465 -21.6684 9.93576 GPRESSAVG: 1435000 -7.22781 6.29517 14.0353 5.5492 -3.98768 -20.7795 14.2949 -21.9283 10.1568 TIMING: 1435000 CPU: 3943.24, 0.00358268/step Wall: 3943.24, 0.00358268/step, 3.54784 hours remaining, 208.722656 MB of memory in use. ENERGY: 1435000 629.6895 1796.1582 1762.3061 94.7998 -212313.0800 18245.8512 0.0000 0.0000 34501.5513 -155282.7238 299.2153 -189784.2751 -155189.4005 299.3303 -158.9757 -125.8986 561435.3063 -0.3454 -0.3529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1435000 PRESSURE: 1436000 27.7443 59.438 129.355 59.4377 0.707346 -114.065 129.355 -114.064 -16.0983 GPRESSURE: 1436000 69.945 36.906 129.591 20.6985 8.61238 -141.258 81.45 -89.0583 30.5306 PRESSAVG: 1436000 29.74 -1.76268 0.808486 -1.76267 -1.75699 23.1107 0.808529 23.1106 -23.8678 GPRESSAVG: 1436000 30.0316 -1.97349 0.771352 -1.7153 -1.87836 22.6729 0.650248 23.3333 -24.0188 TIMING: 1436000 CPU: 3946.39, 0.00315364/step Wall: 3946.39, 0.00315364/step, 3.1221 hours remaining, 208.722656 MB of memory in use. ENERGY: 1436000 603.4784 1798.0942 1739.0255 100.2820 -212263.1426 18167.3646 0.0000 0.0000 34507.5457 -155347.3521 299.2673 -189854.8978 -155257.5589 299.1130 4.1178 36.3627 561231.9022 1.3717 1.3782 LDB: ============= START OF LOAD BALANCING ============== 3950.42 LDB: ============== END OF LOAD BALANCING =============== 3950.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3950.42 LDB: ============= START OF LOAD BALANCING ============== 3950.68 LDB: Largest compute 5842 load 0.022015 is 18.5% of average load 0.119123 LDB: Average compute 0.001348 is 1.1% of average load 0.119123 LDB: TIME 3950.69 LOAD: AVG 0.119123 MAX 0.159649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 3950.69 LOAD: AVG 0.119123 MAX 0.159649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 3950.69 LOAD: AVG 0.119123 MAX 0.159649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: ============== END OF LOAD BALANCING =============== 3950.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3950.69 PRESSURE: 1437000 92.3385 -117.091 153.798 -117.091 -123.161 42.263 153.799 42.2631 249.297 GPRESSURE: 1437000 141.883 -188.18 191.164 -145.099 -84.0521 111.768 156.72 17.8424 262.634 PRESSAVG: 1437000 2.29908 -5.16674 6.74907 -5.16675 -22.9758 -5.19953 6.74904 -5.19955 47.0253 GPRESSAVG: 1437000 2.04066 -5.57006 6.46391 -4.66212 -22.9848 -4.59553 7.04893 -5.38373 47.3903 TIMING: 1437000 CPU: 3948.99, 0.00259552/step Wall: 3948.99, 0.00259552/step, 2.56884 hours remaining, 211.941406 MB of memory in use. ENERGY: 1437000 592.8551 1813.4930 1737.7618 101.3484 -212342.5550 18438.4213 0.0000 0.0000 34483.2836 -155175.3917 299.0569 -189658.6753 -155081.7531 299.4794 72.8249 106.8216 562026.0229 8.7829 8.8154 PRESSURE: 1438000 -383.105 180.807 -172.774 180.807 -289.324 220.639 -172.774 220.639 -58.3932 GPRESSURE: 1438000 -383.699 90.4934 -191.13 194.95 -223.656 227.452 -199.591 137.303 -29.3957 PRESSAVG: 1438000 21.9391 -0.635998 -4.38557 -0.636025 5.51806 14.3046 -4.38558 14.3046 1.09491 GPRESSAVG: 1438000 21.8788 -0.72131 -4.02964 -0.754021 5.66289 13.8471 -5.07863 14.7362 0.832179 TIMING: 1438000 CPU: 3951.56, 0.00257384/step Wall: 3951.56, 0.00257384/step, 2.54667 hours remaining, 212.011719 MB of memory in use. ENERGY: 1438000 618.0137 1811.2048 1779.0900 107.3644 -212088.0928 17848.8867 0.0000 0.0000 34683.0883 -155240.4450 300.7897 -189923.5333 -155151.1544 299.5053 -243.6073 -212.2502 561080.1197 9.5174 9.4580 PRESSURE: 1439000 -28.9247 -155.626 56.9343 -155.625 -57.6903 -209.519 56.9336 -209.519 -76.8319 GPRESSURE: 1439000 6.20122 -151.323 98.9277 -165.833 -9.63042 -152.207 64.117 -181.286 -43.6773 PRESSAVG: 1439000 19.5908 12.0739 12.2934 12.0739 -5.68317 -43.4245 12.2933 -43.4244 -16.4903 GPRESSAVG: 1439000 19.642 11.9939 12.5612 11.7746 -5.63684 -43.1622 12.9829 -43.4081 -16.6299 TIMING: 1439000 CPU: 3954.14, 0.00257564/step Wall: 3954.14, 0.00257564/step, 2.54773 hours remaining, 212.011719 MB of memory in use. ENERGY: 1439000 549.2628 1810.3894 1772.0716 103.0272 -212353.2079 18144.0696 0.0000 0.0000 34630.0450 -155344.3422 300.3297 -189974.3872 -155245.2307 300.0712 -54.4823 -15.7022 561552.0841 -0.8609 -0.8749 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1440000 WRITING COORDINATES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1440000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1440000 76.4592 164.018 -80.1329 164.017 107.252 46.1958 -80.1323 46.1967 128.875 GPRESSURE: 1440000 59.2278 180.44 -75.2283 129.912 195.529 76.1846 -46.153 55.9775 158.331 PRESSAVG: 1440000 -3.16859 -18.2817 -8.53936 -18.2817 -4.84837 -6.99912 -8.53937 -6.99909 6.44632 GPRESSAVG: 1440000 -2.98469 -17.6507 -8.92335 -18.4107 -5.12423 -7.25206 -9.292 -6.79514 6.25426 TIMING: 1440000 CPU: 3956.74, 0.00260596/step Wall: 3956.74, 0.00260596/step, 2.577 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: 1440000 605.8941 1789.6789 1770.7714 98.4306 -212694.6617 18401.0274 0.0000 0.0000 34670.6469 -155358.2123 300.6818 -190028.8592 -155267.3606 298.9452 104.1951 137.6958 560234.8586 -0.5235 -0.6182 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1440000 LDB: ============= START OF LOAD BALANCING ============== 3962.04 LDB: ============== END OF LOAD BALANCING =============== 3962.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3962.04 LDB: ============= START OF LOAD BALANCING ============== 3962.3 LDB: Largest compute 5842 load 0.021555 is 18.1% of average load 0.119048 LDB: Average compute 0.001345 is 1.1% of average load 0.119048 LDB: TIME 3962.3 LOAD: AVG 0.119048 MAX 0.159675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 3962.3 LOAD: AVG 0.119048 MAX 0.159675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 3962.3 LOAD: AVG 0.119048 MAX 0.159675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3962.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3962.31 PRESSURE: 1441000 -76.0152 -19.229 -220.229 -19.2276 -94.0009 45.9782 -220.228 45.9791 -306.015 GPRESSURE: 1441000 -124.848 -8.39823 -216.441 -28.6805 -31.5726 21.3343 -204.347 36.1537 -229.167 PRESSAVG: 1441000 10.0153 -6.35235 -25.0495 -6.35234 -2.96372 43.8386 -25.0496 43.8386 6.31553 GPRESSAVG: 1441000 9.48281 -7.1239 -25.063 -6.23655 -2.68556 44.3097 -24.3547 43.5401 6.68973 TIMING: 1441000 CPU: 3960.6, 0.00385409/step Wall: 3960.6, 0.00385409/step, 3.81019 hours remaining, 209.167969 MB of memory in use. ENERGY: 1441000 542.8774 1795.6443 1754.1260 104.0304 -212035.4192 17809.8284 0.0000 0.0000 34586.0244 -155442.8883 299.9479 -190028.9127 -155346.6468 300.2083 -158.6771 -128.5292 560186.4432 4.4557 4.4957 PRESSURE: 1442000 -171.846 3.24506 -43.5213 3.24444 -326.269 111.207 -43.5202 111.206 -261.573 GPRESSURE: 1442000 -143.405 35.2596 -36.1026 -41.5336 -250.105 108.906 -15.2129 100.243 -266.818 PRESSAVG: 1442000 16.2348 27.8273 11.755 27.8273 -20.8473 -7.33067 11.7549 -7.33066 18.1322 GPRESSAVG: 1442000 16.4249 28.3766 12.1405 27.2703 -20.5896 -7.28435 11.4496 -7.3304 17.7856 TIMING: 1442000 CPU: 3963.17, 0.00257444/step Wall: 3963.17, 0.00257444/step, 2.54441 hours remaining, 209.167969 MB of memory in use. ENERGY: 1442000 606.9167 1784.6239 1757.4004 83.0785 -211906.1524 17742.2007 0.0000 0.0000 34434.2484 -155497.6839 298.6317 -189931.9323 -155404.5763 298.8447 -253.2296 -220.1095 562376.0186 4.5066 4.5403 PRESSURE: 1443000 -186.296 -70.0137 35.5272 -70.0138 4.98836 -40.4957 35.5272 -40.4951 -85.3722 GPRESSURE: 1443000 -124.092 -21.0109 31.5508 -54.6627 -35.752 -118.097 23.2171 62.519 -6.52341 PRESSAVG: 1443000 -7.73007 -6.26027 6.42907 -6.26026 4.87505 -3.93216 6.42908 -3.93213 4.87855 GPRESSAVG: 1443000 -7.72673 -6.18511 6.49708 -6.21499 4.9492 -3.88374 6.47965 -3.96375 4.89201 TIMING: 1443000 CPU: 3965.75, 0.00258272/step Wall: 3965.75, 0.00258272/step, 2.55187 hours remaining, 209.167969 MB of memory in use. ENERGY: 1443000 589.4663 1774.9378 1758.3246 102.7950 -212056.6580 18131.5330 0.0000 0.0000 34532.4334 -155167.1679 299.4832 -189699.6012 -155084.8557 299.5215 -88.8934 -55.4558 563504.7632 0.6745 0.7048 PRESSURE: 1444000 -6.88955 58.6545 -12.5211 58.6542 239.8 152.895 -12.5199 152.896 136.059 GPRESSURE: 1444000 9.47863 58.6999 -30.4893 135.952 235.899 167.064 59.4173 34.9125 210.43 PRESSAVG: 1444000 -5.39143 -1.82287 -21.1244 -1.82286 -41.7619 -5.30987 -21.1244 -5.30992 31.8525 GPRESSAVG: 1444000 -5.40642 -2.39316 -21.2667 -1.4126 -41.9267 -4.99093 -21.5476 -5.4202 32.188 TIMING: 1444000 CPU: 3968.32, 0.00256934/step Wall: 3968.32, 0.00256934/step, 2.53793 hours remaining, 209.167969 MB of memory in use. ENERGY: 1444000 572.5316 1741.2398 1756.8656 86.2907 -212706.7916 18646.5852 0.0000 0.0000 34424.2447 -155479.0341 298.5449 -189903.2787 -155384.4688 299.8330 122.9896 151.9358 560708.6951 -5.1003 -5.0484 LDB: ============= START OF LOAD BALANCING ============== 3972.35 LDB: ============== END OF LOAD BALANCING =============== 3972.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3972.35 LDB: ============= START OF LOAD BALANCING ============== 3972.61 LDB: Largest compute 5842 load 0.022651 is 19.0% of average load 0.119050 LDB: Average compute 0.001345 is 1.1% of average load 0.119050 LDB: TIME 3972.61 LOAD: AVG 0.11905 MAX 0.161995 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.461 MB LDB: TIME 3972.62 LOAD: AVG 0.11905 MAX 0.161995 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: TIME 3972.62 LOAD: AVG 0.11905 MAX 0.161995 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 3972.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3972.62 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1445000 WRITING COORDINATES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1445000 -157.397 -45.1016 93.3823 -45.1006 -73.7687 49.594 93.3829 49.5961 -14.7441 GPRESSURE: 1445000 -89.4421 -107.303 65.2778 -14.6768 -69.0394 64.4381 1.57866 49.494 18.1413 PRESSAVG: 1445000 -13.7887 -12.919 -0.854393 -12.919 -22.4139 -29.2769 -0.854427 -29.277 41.414 GPRESSAVG: 1445000 -13.6803 -12.5429 -1.21021 -13.1712 -22.5054 -30.1709 -0.53131 -28.7828 41.6029 TIMING: 1445000 CPU: 3970.98, 0.00265316/step Wall: 3970.98, 0.00265316/step, 2.61999 hours remaining, 210.460938 MB of memory in use. ENERGY: 1445000 605.8654 1774.9895 1731.1977 106.4048 -212491.5070 18340.9759 0.0000 0.0000 34501.5978 -155430.4758 299.2157 -189932.0736 -155337.8434 298.8274 -81.9698 -46.7801 562829.3334 1.7371 1.8058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1445000 WRITING VELOCITIES TO RESTART FILE AT STEP 1445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1446000 96.2099 -33.3203 -162.587 -33.32 -87.9817 -49.8559 -162.588 -49.8568 -100.042 GPRESSURE: 1446000 105 25.1084 -202.649 -92.8867 -32.5627 -112.45 -101.378 -18.7116 -68.0645 PRESSAVG: 1446000 -19.0118 -32.3601 -5.78515 -32.3601 -7.49872 -10.6225 -5.78518 -10.6225 37.0881 GPRESSAVG: 1446000 -19.1116 -32.3002 -5.78077 -31.9521 -7.32673 -10.4541 -5.59372 -10.9602 36.9731 TIMING: 1446000 CPU: 3973.57, 0.00259541/step Wall: 3973.57, 0.00259541/step, 2.56225 hours remaining, 210.460938 MB of memory in use. ENERGY: 1446000 606.8514 1756.5315 1745.1273 97.9534 -212113.3779 18174.0295 0.0000 0.0000 34571.9884 -155160.8963 299.8262 -189732.8847 -155066.4683 299.3362 -30.6044 1.4575 561383.9418 3.5258 3.5116 PRESSURE: 1447000 93.0655 56.8027 -65.7208 56.8027 120.018 -104.709 -65.7222 -104.707 73.2597 GPRESSURE: 1447000 152.099 76.7504 -60.5001 130.848 138.838 -66.2845 -93.0116 -131.233 99.6443 PRESSAVG: 1447000 -5.88593 19.4742 5.91271 19.4742 0.179327 -7.55655 5.91269 -7.5566 17.2487 GPRESSAVG: 1447000 -5.95246 19.3119 6.31689 19.5229 -0.301153 -7.64729 5.52023 -7.08707 17.536 TIMING: 1447000 CPU: 3976.15, 0.00257475/step Wall: 3976.15, 0.00257475/step, 2.54113 hours remaining, 210.460938 MB of memory in use. ENERGY: 1447000 597.3474 1793.1909 1800.1704 115.8857 -212165.5200 18116.0272 0.0000 0.0000 34565.3303 -155177.5682 299.7685 -189742.8985 -155092.7314 299.9100 95.4477 130.1939 560096.5803 3.8474 3.7608 PRESSURE: 1448000 85.289 -34.4897 -159.845 -34.4878 112.753 64.9492 -159.846 64.9493 -285.947 GPRESSURE: 1448000 117.798 -7.48382 -116.982 48.5279 108.543 38.0762 -185.339 23.1615 -222.367 PRESSAVG: 1448000 -8.74231 -5.44789 -14.1714 -5.44789 21.097 11.7829 -14.1714 11.783 -9.91018 GPRESSAVG: 1448000 -8.76663 -5.29389 -14.3645 -5.3538 21.2689 11.8163 -13.9704 11.565 -9.83412 TIMING: 1448000 CPU: 3978.73, 0.00258158/step Wall: 3978.73, 0.00258158/step, 2.54716 hours remaining, 210.460938 MB of memory in use. ENERGY: 1448000 611.2521 1733.0815 1734.5131 110.3696 -212154.3619 18184.4951 0.0000 0.0000 34501.8470 -155278.8035 299.2179 -189780.6505 -155182.7898 300.1162 -29.3014 1.3245 561381.8501 0.8148 0.8894 LDB: ============= START OF LOAD BALANCING ============== 3982.75 LDB: ============== END OF LOAD BALANCING =============== 3982.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3982.76 LDB: ============= START OF LOAD BALANCING ============== 3983.01 LDB: Largest compute 5842 load 0.022438 is 18.8% of average load 0.119089 LDB: Average compute 0.001344 is 1.1% of average load 0.119089 LDB: TIME 3983.02 LOAD: AVG 0.119089 MAX 0.161217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 3983.02 LOAD: AVG 0.119089 MAX 0.161217 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 3983.02 LOAD: AVG 0.119089 MAX 0.161217 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: ============== END OF LOAD BALANCING =============== 3983.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3983.02 PRESSURE: 1449000 -106.979 116.648 -83.9767 116.648 -300.932 62.9466 -83.9758 62.9473 -171.943 GPRESSURE: 1449000 -82.3318 127.586 -66.5837 67.6887 -261.13 91.0915 -3.67499 68.8726 -133.672 PRESSAVG: 1449000 -35.0017 8.61784 20.9974 8.61783 37.455 -13.62 20.9974 -13.62 13.8848 GPRESSAVG: 1449000 -35.0672 8.30633 20.9353 8.64575 37.5063 -13.3566 21.0718 -13.8322 13.6546 TIMING: 1449000 CPU: 3981.31, 0.00258319/step Wall: 3981.31, 0.00258319/step, 2.54803 hours remaining, 208.339844 MB of memory in use. ENERGY: 1449000 625.8015 1811.8789 1738.7271 102.6331 -212014.5142 17958.2874 0.0000 0.0000 34470.7600 -155306.4263 298.9483 -189777.1862 -155220.3224 299.2644 -193.2848 -159.0446 562141.2389 5.4460 5.3645 PRESSURE: 1450000 -103.755 66.9677 -4.17721 66.9674 -60.3546 -91.6335 -4.17778 -91.6342 -48.8901 GPRESSURE: 1450000 -62.8645 36.5532 -15.0531 95.5768 -46.5355 -181.253 64.8348 14.488 3.10828 PRESSAVG: 1450000 23.6297 -10.012 -1.47142 -10.0119 -45.149 -4.49771 -1.47145 -4.49769 26.0607 GPRESSAVG: 1450000 23.5135 -10.0444 -1.65244 -10.0978 -45.0344 -4.56434 -1.37164 -4.543 26.0854 TIMING: 1450000 CPU: 3983.89, 0.00257962/step Wall: 3983.89, 0.00257962/step, 2.54379 hours remaining, 208.339844 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: 1450000 621.5503 1730.5851 1752.5425 108.0464 -212342.8454 18231.3419 0.0000 0.0000 34497.3713 -155401.4079 299.1791 -189898.7793 -155310.6792 299.1623 -70.9999 -35.4306 561654.1147 1.5138 1.5215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1450000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1450000 WRITING COORDINATES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1451000 -258.497 140.847 137.255 140.846 -138.21 64.799 137.255 64.7991 132.488 GPRESSURE: 1451000 -267.328 233.823 101.536 175.092 -42.537 58.2315 102.545 129.276 139.343 PRESSAVG: 1451000 -15.1351 -0.708733 -10.3376 -0.708714 38.0577 22.8399 -10.3376 22.8399 -16.5023 GPRESSAVG: 1451000 -15.4105 -0.699249 -10.3865 -0.561116 37.9298 22.8418 -10.3122 22.901 -16.3065 TIMING: 1451000 CPU: 3986.48, 0.00259213/step Wall: 3986.48, 0.00259213/step, 2.55541 hours remaining, 208.464844 MB of memory in use. ENERGY: 1451000 611.7542 1792.0049 1742.2874 89.6678 -212396.6836 18157.8775 0.0000 0.0000 34480.9361 -155522.1557 299.0366 -190003.0919 -155437.7074 299.0415 -88.0734 -56.8408 562371.2861 2.1401 2.0710 PRESSURE: 1452000 -141.473 -59.1563 75.5645 -59.1562 -11.516 4.75352 75.5651 4.75493 -229.295 GPRESSURE: 1452000 -140.362 -138.092 36.8687 -98.7695 42.0477 9.87188 83.0652 -29.9812 -197.727 PRESSAVG: 1452000 -6.17397 14.7622 -18.4531 14.7622 -7.58294 -6.74265 -18.4531 -6.74265 4.45039 GPRESSAVG: 1452000 -6.20894 15.1999 -18.2933 14.2517 -7.57195 -7.2541 -18.903 -6.6619 4.43238 TIMING: 1452000 CPU: 3989.05, 0.00257022/step Wall: 3989.05, 0.00257022/step, 2.5331 hours remaining, 208.464844 MB of memory in use. ENERGY: 1452000 601.6997 1763.5643 1750.1145 103.0920 -212099.9099 18070.7430 0.0000 0.0000 34461.2132 -155349.4831 298.8655 -189810.6964 -155250.4314 298.9417 -127.4280 -98.6803 562819.0895 -3.1022 -3.1162 LDB: ============= START OF LOAD BALANCING ============== 3993.08 LDB: ============== END OF LOAD BALANCING =============== 3993.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3993.08 LDB: ============= START OF LOAD BALANCING ============== 3993.34 LDB: Largest compute 5842 load 0.022292 is 18.7% of average load 0.119021 LDB: Average compute 0.001348 is 1.1% of average load 0.119021 LDB: TIME 3993.35 LOAD: AVG 0.119021 MAX 0.158583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.977 MB LDB: TIME 3993.35 LOAD: AVG 0.119021 MAX 0.158583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: TIME 3993.35 LOAD: AVG 0.119021 MAX 0.158583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: ============== END OF LOAD BALANCING =============== 3993.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 3993.35 PRESSURE: 1453000 144.974 141.612 103.792 141.611 48.1966 37.9026 103.793 37.9018 110.082 GPRESSURE: 1453000 176.724 133.184 89.4068 89.8811 69.2732 16.4726 83.8243 30.1647 159.855 PRESSAVG: 1453000 17.5503 20.8234 -14.4305 20.8234 1.61818 1.75979 -14.4305 1.75978 -11.3952 GPRESSAVG: 1453000 17.8519 20.3554 -14.2855 21.6614 1.36387 2.46692 -13.9623 1.82881 -11.5282 TIMING: 1453000 CPU: 3991.64, 0.00258532/step Wall: 3991.64, 0.00258532/step, 2.54725 hours remaining, 208.906250 MB of memory in use. ENERGY: 1453000 598.5181 1760.8661 1733.7170 99.3691 -212349.3397 18340.9986 0.0000 0.0000 34547.7611 -155268.1097 299.6161 -189815.8708 -155170.0603 298.4168 101.0843 135.2842 560418.3469 2.5911 2.5625 PRESSURE: 1454000 -155.471 160.71 -16.9919 160.71 67.1096 -28.0996 -16.9915 -28.1 209.325 GPRESSURE: 1454000 -68.3013 203.498 9.56405 197.777 77.4162 -33.197 -154.648 4.51461 197.277 PRESSAVG: 1454000 -3.31923 17.0832 -8.56327 17.0832 -21.568 7.50996 -8.5633 7.51002 24.6237 GPRESSAVG: 1454000 -3.18595 17.3194 -8.22768 16.6299 -21.3641 7.61593 -9.37084 7.22253 24.5113 TIMING: 1454000 CPU: 3994.22, 0.00258067/step Wall: 3994.22, 0.00258067/step, 2.54196 hours remaining, 209.109375 MB of memory in use. ENERGY: 1454000 565.2376 1774.0759 1770.8465 96.9872 -212203.5076 18251.7475 0.0000 0.0000 34454.4169 -155290.1959 298.8066 -189744.6129 -155194.3231 299.7529 40.3213 68.7974 561930.3359 -0.0878 -0.0129 WRITING VELOCITIES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1455000 174.52 -105.871 164.515 -105.871 387.714 -221.677 164.515 -221.676 193.998 GPRESSURE: 1455000 226.214 -72.3907 67.2938 -93.0448 388.781 -357.195 199.427 -167.97 237.13 PRESSAVG: 1455000 -30.9586 -39.6042 -22.1308 -39.6042 -9.95866 -8.7043 -22.1308 -8.70428 45.0634 GPRESSAVG: 1455000 -31.2973 -39.3858 -22.4526 -39.5837 -9.93449 -8.97362 -21.8077 -8.73127 45.3565 TIMING: 1455000 CPU: 3996.8, 0.00258575/step Wall: 3996.8, 0.00258575/step, 2.54624 hours remaining, 209.109375 MB of memory in use. ENERGY: 1455000 580.3731 1768.5606 1730.7510 98.8870 -212608.3423 18665.0476 0.0000 0.0000 34813.8013 -154950.9216 301.9233 -189764.7229 -154856.2727 299.9687 252.0773 284.0419 561342.7417 1.3820 1.3749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1455000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1455000 WRITING COORDINATES TO RESTART FILE AT STEP 1455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1456000 241.942 -78.9343 -259.512 -78.9337 -253.344 -23.6626 -259.512 -23.6629 -127.708 GPRESSURE: 1456000 225.116 -167.727 -213.706 -9.84885 -199.519 -12.5204 -223.087 -63.255 -46.0998 PRESSAVG: 1456000 12.4761 -30.7171 -37.231 -30.7171 -15.4178 27.9221 -37.231 27.922 8.26695 GPRESSAVG: 1456000 12.6775 -30.5984 -37.1022 -30.5311 -15.5789 27.9852 -37.394 28.5296 8.27663 TIMING: 1456000 CPU: 3999.4, 0.00259407/step Wall: 3999.4, 0.00259407/step, 2.55372 hours remaining, 209.109375 MB of memory in use. ENERGY: 1456000 634.5377 1777.5233 1769.5304 94.6836 -212526.3654 18219.3207 0.0000 0.0000 34737.8419 -155292.9279 301.2646 -190030.7698 -155202.7977 299.7707 -46.3699 -6.8342 560627.7709 1.7751 1.7917 LDB: ============= START OF LOAD BALANCING ============== 4003.43 LDB: ============== END OF LOAD BALANCING =============== 4003.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4003.43 LDB: ============= START OF LOAD BALANCING ============== 4003.69 LDB: Largest compute 5842 load 0.022208 is 18.6% of average load 0.119087 LDB: Average compute 0.001349 is 1.1% of average load 0.119087 LDB: TIME 4003.7 LOAD: AVG 0.119087 MAX 0.157381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 4003.7 LOAD: AVG 0.119087 MAX 0.157381 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 4003.7 LOAD: AVG 0.119087 MAX 0.157381 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: ============== END OF LOAD BALANCING =============== 4003.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4003.7 PRESSURE: 1457000 -99.5006 -69.3653 21.7999 -69.366 -73.3057 98.7167 21.7994 98.719 146.375 GPRESSURE: 1457000 -5.44844 -31.1036 -34.7682 -75.567 -82.4726 244.856 36.9942 1.90793 168.163 PRESSAVG: 1457000 -12.4273 -4.38892 -15.4002 -4.38891 -12.4452 16.0645 -15.4002 16.0645 22.9331 GPRESSAVG: 1457000 -12.3243 -3.9408 -15.5105 -4.97082 -12.3436 16.5976 -15.3197 15.781 22.5619 TIMING: 1457000 CPU: 4001.99, 0.00259471/step Wall: 4001.99, 0.00259471/step, 2.55363 hours remaining, 208.851562 MB of memory in use. ENERGY: 1457000 630.3962 1783.3016 1792.0222 100.0933 -212275.2862 18050.5468 0.0000 0.0000 34370.9085 -155548.0175 298.0823 -189918.9260 -155463.5993 299.2835 -8.8104 26.7475 559523.6630 -0.6465 -0.7020 PRESSURE: 1458000 -10.8868 -132.648 26.9829 -132.648 -267.909 122.422 26.983 122.423 24.0289 GPRESSURE: 1458000 42.5116 -182.467 -117.827 -97.1252 -206.837 -7.63249 116.388 158.571 3.86092 PRESSAVG: 1458000 -16.8503 -34.9144 -1.52497 -34.9144 -1.8991 4.36692 -1.52499 4.36691 36.3932 GPRESSAVG: 1458000 -17.1282 -35.3475 -1.35308 -34.3005 -2.18636 4.23029 -1.53537 4.60683 36.5635 TIMING: 1458000 CPU: 4004.56, 0.00256347/step Wall: 4004.56, 0.00256347/step, 2.52217 hours remaining, 208.851562 MB of memory in use. ENERGY: 1458000 628.0785 1851.8042 1771.0286 108.1251 -212697.3063 18154.6137 0.0000 0.0000 34750.7059 -155432.9504 301.3761 -190183.6563 -155335.0442 298.9384 -84.9222 -53.4880 559728.5279 5.8813 5.7496 PRESSURE: 1459000 -11.2272 -40.7053 -32.8482 -40.706 -105.269 -23.1256 -32.8483 -23.1246 -376.042 GPRESSURE: 1459000 6.38023 2.13289 -144.419 -95.1423 -67.4221 -14.4147 95.1142 -21.1666 -329.143 PRESSAVG: 1459000 -4.38796 14.2095 -34.4964 14.2095 57.7629 -14.0922 -34.4964 -14.0922 -31.2676 GPRESSAVG: 1459000 -4.4183 14.0877 -34.4381 13.9283 57.8879 -14.417 -34.3439 -13.3915 -31.1628 TIMING: 1459000 CPU: 4007.12, 0.00256115/step Wall: 4007.12, 0.00256115/step, 2.51917 hours remaining, 208.851562 MB of memory in use. ENERGY: 1459000 588.0503 1828.1270 1755.1998 89.7567 -212477.0102 18187.0863 0.0000 0.0000 34528.4160 -155500.3742 299.4483 -190028.7902 -155409.5576 298.5919 -164.1794 -130.0615 562021.5451 7.3691 7.4356 PRESSURE: 1460000 -28.8277 -117.321 60.0184 -117.321 -126.257 -174.739 60.0184 -174.738 21.7907 GPRESSURE: 1460000 3.25664 -184.738 44.9402 -66.7965 -75.574 -117.73 41.4867 -183.964 34.0916 PRESSAVG: 1460000 42.4768 -4.62018 6.08642 -4.62019 -38.6351 -13.2949 6.08641 -13.2949 -5.10097 GPRESSAVG: 1460000 42.4431 -4.76465 5.87417 -4.43583 -38.679 -12.8442 5.93323 -13.7181 -5.26995 TIMING: 1460000 CPU: 4009.69, 0.00256753/step Wall: 4009.69, 0.00256753/step, 2.52474 hours remaining, 208.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1460000 596.4084 1785.3654 1769.5840 101.2229 -212676.3406 18189.3893 0.0000 0.0000 34394.5196 -155839.8510 298.2871 -190234.3706 -155741.3950 298.5398 -44.4314 -12.7419 560965.5085 -0.4197 -0.5020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1460000 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 LDB: ============= START OF LOAD BALANCING ============== 4013.86 LDB: ============== END OF LOAD BALANCING =============== 4013.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4013.86 LDB: ============= START OF LOAD BALANCING ============== 4014.12 LDB: Largest compute 5842 load 0.022268 is 18.7% of average load 0.119074 LDB: Average compute 0.001344 is 1.1% of average load 0.119074 LDB: TIME 4014.12 LOAD: AVG 0.119074 MAX 0.157779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 4014.12 LOAD: AVG 0.119074 MAX 0.157779 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 4014.12 LOAD: AVG 0.119074 MAX 0.157779 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: ============== END OF LOAD BALANCING =============== 4014.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4014.13 PRESSURE: 1461000 24.0099 41.954 42.7952 41.9535 159.131 -127.766 42.7941 -127.767 90.4553 GPRESSURE: 1461000 38.8687 -23.8951 1.94982 82.4402 234.345 -82.2916 82.5208 -109.128 113.705 PRESSAVG: 1461000 -22.3789 -9.94246 48.8806 -9.94242 34.7142 17.6327 48.8807 17.6327 1.17102 GPRESSAVG: 1461000 -22.4266 -10.2799 48.9989 -9.77119 34.6025 16.9565 48.5674 17.6614 1.3947 TIMING: 1461000 CPU: 4012.41, 0.00272927/step Wall: 4012.41, 0.00272927/step, 2.68302 hours remaining, 207.828125 MB of memory in use. ENERGY: 1461000 639.1519 1817.6209 1753.8595 106.7428 -212665.8679 18465.8794 0.0000 0.0000 34532.0743 -155350.5392 299.4801 -189882.6135 -155258.6293 298.1218 91.1988 128.9731 561344.5308 4.5021 4.5235 PRESSURE: 1462000 -127.646 -168.628 76.8994 -168.628 -10.7872 -26.674 76.8993 -26.6733 -83.0536 GPRESSURE: 1462000 -110.345 -166.337 118.631 -150.511 63.4569 -100.923 106.132 -15.9436 -80.7806 PRESSAVG: 1462000 -29.0318 8.40083 8.68244 8.40084 34.0516 22.6405 8.68247 22.6404 11.3329 GPRESSAVG: 1462000 -28.8943 8.75491 8.67128 8.31516 33.9658 23.2906 8.78459 22.5144 11.0592 TIMING: 1462000 CPU: 4014.98, 0.00256219/step Wall: 4014.98, 0.00256219/step, 2.51807 hours remaining, 207.828125 MB of memory in use. ENERGY: 1462000 587.2616 1788.8743 1759.1900 104.6373 -211828.2897 18094.3979 0.0000 0.0000 34323.0977 -155170.8309 297.6677 -189493.9286 -155070.5868 299.3534 -73.8291 -42.5562 562117.9089 5.4509 5.3769 PRESSURE: 1463000 -21.3907 54.2058 91.6233 54.2067 -43.0042 56.9053 91.622 56.9064 -59.4093 GPRESSURE: 1463000 78.173 -6.94491 67.9321 105.158 -23.9585 48.4245 105.265 41.9212 -90.8809 PRESSAVG: 1463000 9.79381 -8.06472 -16.9733 -8.06477 -19.2414 2.37646 -16.9733 2.37648 23.1834 GPRESSAVG: 1463000 9.91732 -8.1726 -17.2764 -8.51461 -19.2086 2.3514 -16.6161 2.09026 22.9977 TIMING: 1463000 CPU: 4017.55, 0.00257135/step Wall: 4017.55, 0.00257135/step, 2.52635 hours remaining, 207.828125 MB of memory in use. ENERGY: 1463000 598.9653 1801.5367 1754.7177 102.2634 -212308.6137 18183.6917 0.0000 0.0000 34469.3842 -155398.0547 298.9364 -189867.4389 -155306.5536 298.9064 -41.2681 -12.2221 562349.8198 4.5786 4.5688 PRESSURE: 1464000 -54.3893 44.5465 81.0029 44.5475 139.479 -163.034 81.0027 -163.034 -273.014 GPRESSURE: 1464000 25.1198 14.2746 3.11658 4.02524 164.808 -184.304 163.995 -234.178 -262.592 PRESSAVG: 1464000 32.1264 2.25676 -10.3614 2.25678 -37.354 -9.92797 -10.3614 -9.92795 13.2712 GPRESSAVG: 1464000 32.1706 2.70939 -10.378 1.99522 -37.5443 -10.2693 -10.4131 -9.5962 13.4397 TIMING: 1464000 CPU: 4020.12, 0.00257182/step Wall: 4020.12, 0.00257182/step, 2.5261 hours remaining, 207.828125 MB of memory in use. ENERGY: 1464000 618.8052 1790.1311 1768.7086 101.6412 -212611.1253 18278.8560 0.0000 0.0000 34477.7977 -155575.1856 299.0093 -190052.9833 -155475.2457 298.6594 -62.6416 -24.2216 559965.5408 2.6812 2.6887 LDB: ============= START OF LOAD BALANCING ============== 4024.15 LDB: ============== END OF LOAD BALANCING =============== 4024.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4024.15 LDB: ============= START OF LOAD BALANCING ============== 4024.41 LDB: Largest compute 5842 load 0.022277 is 18.7% of average load 0.119038 LDB: Average compute 0.001349 is 1.1% of average load 0.119038 LDB: TIME 4024.41 LOAD: AVG 0.119038 MAX 0.157294 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.621 MB LDB: TIME 4024.41 LOAD: AVG 0.119038 MAX 0.157294 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.766 MB LDB: TIME 4024.41 LOAD: AVG 0.119038 MAX 0.157294 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4024.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4024.42 PRESSURE: 1465000 257.704 -67.7615 0.566956 -67.761 262.515 -95.6116 0.568078 -95.6121 347.964 GPRESSURE: 1465000 303.33 9.03024 -46.8576 -165.227 287.665 -105.121 1.64907 -99.9112 382.172 PRESSAVG: 1465000 23.5347 4.59091 -12.1834 4.59091 -12.0849 -9.93047 -12.1834 -9.93044 -22.3802 GPRESSAVG: 1465000 23.3328 4.27037 -12.1471 4.71143 -11.9734 -10.1149 -11.8461 -10.1064 -22.2392 TIMING: 1465000 CPU: 4022.7, 0.00258434/step Wall: 4022.7, 0.00258434/step, 2.53768 hours remaining, 209.488281 MB of memory in use. ENERGY: 1465000 572.7930 1777.2246 1736.8246 98.0870 -212893.8632 18740.4466 0.0000 0.0000 34542.9538 -155425.5336 299.5744 -189968.4874 -155332.3779 298.6724 289.3942 324.3891 560114.2293 -3.6435 -3.6266 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1465000 WRITING VELOCITIES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1465000 WRITING COORDINATES TO RESTART FILE AT STEP 1465000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1466000 -52.2746 53.3743 114.634 53.3745 210.021 -3.06543 114.635 -3.06604 139.465 GPRESSURE: 1466000 40.5106 91.5195 158.503 117.731 233.227 48.4158 133.595 -86.6648 118.9 PRESSAVG: 1466000 26.6405 -0.441317 25.8137 -0.441305 10.7616 -0.896539 25.8137 -0.89657 -15.8891 GPRESSAVG: 1466000 26.7769 -0.537341 25.9341 -0.451268 10.8529 -0.497165 25.5363 -1.2112 -15.886 TIMING: 1466000 CPU: 4025.29, 0.00258458/step Wall: 4025.29, 0.00258458/step, 2.53719 hours remaining, 209.488281 MB of memory in use. ENERGY: 1466000 611.4710 1767.9791 1762.9441 105.5971 -213143.5401 18636.8042 0.0000 0.0000 34330.9807 -155927.7640 297.7361 -190258.7447 -155843.1366 298.5663 99.0704 130.8791 559978.3128 7.1710 7.2480 PRESSURE: 1467000 23.7504 57.6949 202.271 57.6935 -63.3224 12.6376 202.272 12.6362 156.863 GPRESSURE: 1467000 34.1716 70.9056 253.853 33.1219 -99.8238 -44.6237 175.216 40.8716 265.276 PRESSAVG: 1467000 -2.50448 -7.18497 24.7875 -7.18496 8.71216 4.08995 24.7875 4.08992 -13.4456 GPRESSAVG: 1467000 -2.8106 -7.11089 24.6685 -7.04022 8.60349 4.26059 24.8862 4.2117 -13.2508 TIMING: 1467000 CPU: 4027.87, 0.00257688/step Wall: 4027.87, 0.00257688/step, 2.52892 hours remaining, 209.488281 MB of memory in use. ENERGY: 1467000 647.3864 1782.0702 1753.6463 114.2970 -212888.6105 18548.1950 0.0000 0.0000 34278.8157 -155764.2000 297.2837 -190043.0156 -155675.1163 298.0638 39.0971 66.5413 560796.2606 -2.4126 -2.4860 PRESSURE: 1468000 -267.325 191.748 128.154 191.747 177.789 -19.5128 128.154 -19.513 -44.8297 GPRESSURE: 1468000 -184.919 241.243 195.938 241.087 171.886 6.03216 132.791 -28.1124 -26.5297 PRESSAVG: 1468000 -1.40127 -14.2708 -21.5094 -14.2708 18.0514 -16.6266 -21.5094 -16.6266 12.1759 GPRESSAVG: 1468000 -1.29248 -14.3878 -21.3179 -14.0192 18.2423 -17.1119 -21.6918 -16.4298 11.8893 TIMING: 1468000 CPU: 4030.44, 0.00257446/step Wall: 4030.44, 0.00257446/step, 2.52583 hours remaining, 209.488281 MB of memory in use. ENERGY: 1468000 594.5447 1690.0401 1741.1705 87.0429 -212364.1676 18274.4909 0.0000 0.0000 34476.9063 -155499.9722 299.0016 -189976.8786 -155408.2893 298.8524 -44.7884 -13.1875 562722.9811 9.6087 9.6131 LDB: ============= START OF LOAD BALANCING ============== 4034.47 LDB: ============== END OF LOAD BALANCING =============== 4034.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4034.47 LDB: ============= START OF LOAD BALANCING ============== 4034.73 LDB: Largest compute 5842 load 0.021899 is 18.4% of average load 0.119099 LDB: Average compute 0.001344 is 1.1% of average load 0.119099 LDB: TIME 4034.73 LOAD: AVG 0.119099 MAX 0.157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.082 MB LDB: TIME 4034.73 LOAD: AVG 0.119099 MAX 0.157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: TIME 4034.73 LOAD: AVG 0.119099 MAX 0.157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4034.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4034.74 PRESSURE: 1469000 243.102 -57.5668 54.3673 -57.5669 -203.947 101.901 54.3667 101.901 -53.1855 GPRESSURE: 1469000 268.78 -124.584 108.501 32.7853 -146.155 98.3124 76.7558 75.5083 -34.0712 PRESSAVG: 1469000 -24.4167 15.0587 0.663771 15.0587 24.4261 -6.91508 0.663738 -6.91511 6.60093 GPRESSAVG: 1469000 -24.4982 14.8597 0.843217 15.1436 24.4794 -6.42277 1.19676 -6.83056 6.1445 TIMING: 1469000 CPU: 4033.03, 0.00258855/step Wall: 4033.03, 0.00258855/step, 2.53894 hours remaining, 209.988281 MB of memory in use. ENERGY: 1469000 570.1142 1747.6923 1731.5826 99.7971 -212271.5565 18269.8721 0.0000 0.0000 34487.3144 -155365.1838 299.0919 -189852.4982 -155274.9550 298.8435 -4.6768 29.5178 561861.7393 2.2034 2.0419 PRESSURE: 1470000 -285.483 132.75 10.2155 132.75 -97.0772 -9.97134 10.2159 -9.97144 -97.1778 GPRESSURE: 1470000 -249.583 149.775 20.9894 131.186 -69.5746 34.0409 98.0001 28.5958 -55.8235 PRESSAVG: 1470000 -8.63897 -24.0454 4.9985 -24.0454 -10.2401 -45.89 4.99851 -45.8899 19.2779 GPRESSAVG: 1470000 -9.04998 -23.9414 4.61943 -24.3617 -10.1464 -45.8925 4.59931 -46.0919 19.4546 TIMING: 1470000 CPU: 4035.6, 0.00257522/step Wall: 4035.6, 0.00257522/step, 2.52515 hours remaining, 209.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1470000 593.0685 1827.9118 1737.1580 106.4822 -211926.6414 17988.1878 0.0000 0.0000 34619.0647 -155054.7684 300.2345 -189673.8331 -154963.3278 299.4863 -159.9127 -124.9936 563274.9861 0.1330 0.0861 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 -73.596 -11.0554 -82.9324 -11.0545 12.6177 14.2294 -82.9318 14.2298 33.029 GPRESSURE: 1471000 -42.7553 -15.3951 -24.2128 -24.6132 80.8749 45.8979 -184.005 -11.9792 49.8581 PRESSAVG: 1471000 -24.4221 -12.4252 8.79779 -12.4252 7.30369 -20.1613 8.79777 -20.1613 1.08154 GPRESSAVG: 1471000 -24.5875 -12.8813 8.86904 -12.3118 7.34904 -20.492 9.14102 -20.1679 1.09301 TIMING: 1471000 CPU: 4038.2, 0.00259374/step Wall: 4038.2, 0.00259374/step, 2.54259 hours remaining, 209.988281 MB of memory in use. ENERGY: 1471000 619.1183 1784.5507 1738.5725 112.9165 -212173.3071 18200.2734 0.0000 0.0000 34622.7257 -155095.1500 300.2662 -189717.8758 -154999.6599 300.0316 -9.3164 29.3259 561742.0552 -5.3456 -5.3818 PRESSURE: 1472000 -49.8067 -66.7193 -64.398 -66.719 -198.463 -147.727 -64.398 -147.726 -145.067 GPRESSURE: 1472000 39.7736 -10.9569 9.2842 -112.563 -197.72 -105.885 -113.274 -258.522 -145.828 PRESSAVG: 1472000 -36.435 -4.29196 -2.2203 -4.29191 24.7983 7.33051 -2.2203 7.33058 18.3079 GPRESSAVG: 1472000 -36.3078 -3.99065 -2.32277 -4.35661 24.7107 7.67975 -2.07011 7.28129 18.1358 TIMING: 1472000 CPU: 4040.76, 0.0025631/step Wall: 4040.76, 0.0025631/step, 2.51183 hours remaining, 209.988281 MB of memory in use. ENERGY: 1472000 594.2219 1800.3554 1758.9763 99.7381 -211932.8311 18001.1237 0.0000 0.0000 34528.8941 -155149.5216 299.4525 -189678.4157 -155048.6998 300.4336 -131.1122 -101.2580 561577.1912 2.2237 2.1796 LDB: ============= START OF LOAD BALANCING ============== 4044.79 LDB: ============== END OF LOAD BALANCING =============== 4044.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4044.79 LDB: ============= START OF LOAD BALANCING ============== 4045.04 LDB: Largest compute 5842 load 0.021446 is 18.0% of average load 0.119098 LDB: Average compute 0.001343 is 1.1% of average load 0.119098 LDB: TIME 4045.05 LOAD: AVG 0.119098 MAX 0.159611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.242 MB LDB: TIME 4045.05 LOAD: AVG 0.119098 MAX 0.159611 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: TIME 4045.05 LOAD: AVG 0.119098 MAX 0.159611 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: ============== END OF LOAD BALANCING =============== 4045.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4045.05 PRESSURE: 1473000 183.348 127.903 -127.724 127.903 -68.1567 147.421 -127.723 147.421 32.338 GPRESSURE: 1473000 149.107 131.015 -98.4159 164.445 5.63219 63.834 -145.776 224.648 72.455 PRESSAVG: 1473000 6.2694 -14.2138 0.165166 -14.2138 -4.16233 33.686 0.165156 33.686 19.8062 GPRESSAVG: 1473000 6.38827 -13.9805 0.536267 -14.5315 -4.18156 32.8808 0.0302651 34.2055 19.7487 TIMING: 1473000 CPU: 4043.34, 0.00257499/step Wall: 4043.34, 0.00257499/step, 2.52277 hours remaining, 209.042969 MB of memory in use. ENERGY: 1473000 582.3107 1810.5352 1738.0497 100.1268 -212051.6188 18183.5689 0.0000 0.0000 34656.7700 -154980.2575 300.5615 -189637.0274 -154889.5576 300.0273 49.1765 75.7316 561306.6936 7.3044 7.3185 PRESSURE: 1474000 -41.0612 -87.1383 23.5586 -87.1386 -58.7274 -45.2664 23.5588 -45.2661 -259.098 GPRESSURE: 1474000 42.4945 -100.07 57.784 65.2366 -67.9424 -119.732 -27.8958 -47.0467 -236.944 PRESSAVG: 1474000 -16.8522 30.5762 -21.101 30.5762 -3.2645 33.548 -21.101 33.5481 27.5798 GPRESSAVG: 1474000 -16.7971 30.3241 -21.3573 30.8689 -3.30604 34.1385 -21.5073 33.2831 27.7346 TIMING: 1474000 CPU: 4045.91, 0.00257227/step Wall: 4045.91, 0.00257227/step, 2.51939 hours remaining, 209.242188 MB of memory in use. ENERGY: 1474000 634.6087 1794.6519 1733.0289 104.6125 -212075.8443 18133.9568 0.0000 0.0000 34664.6271 -155010.3585 300.6296 -189674.9856 -154917.7177 300.2310 -119.6288 -87.4639 562781.8767 2.4877 2.5438 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1475000 WRITING COORDINATES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1475000 168.783 -11.2651 203.93 -11.2641 -154.359 -14.7091 203.93 -14.7093 -33.6752 GPRESSURE: 1475000 207.439 -91.2055 213.105 -39.7481 -102.228 -30.6076 263.283 15.6829 -31.4198 PRESSAVG: 1475000 -13.9055 -31.0414 -2.7819 -31.0414 -10.6646 29.6946 -2.78194 29.6946 25.3433 GPRESSAVG: 1475000 -13.7003 -31.2175 -2.89631 -30.7801 -11.17 29.5556 -2.37294 30.004 25.639 TIMING: 1475000 CPU: 4049.3, 0.00339446/step Wall: 4049.3, 0.00339446/step, 3.32374 hours remaining, 209.242188 MB of memory in use. ENERGY: 1475000 609.9728 1814.1692 1725.6229 94.2762 -212342.3589 18228.6268 0.0000 0.0000 34568.7960 -155300.8950 299.7985 -189869.6910 -155206.1821 299.6840 -6.4171 24.5971 560615.4210 0.2577 0.2562 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1475000 WRITING VELOCITIES TO RESTART FILE AT STEP 1475000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1476000 -17.0648 49.5096 83.7551 49.5097 91.3349 142.928 83.7531 142.927 -150.156 GPRESSURE: 1476000 4.64747 71.2601 90.5641 100.92 174.1 88.3837 116.878 92.1892 -152.856 PRESSAVG: 1476000 29.6636 -9.22171 18.316 -9.22168 -8.9855 9.26698 18.316 9.26698 -23.3064 GPRESSAVG: 1476000 29.1861 -9.17912 18.9287 -9.33104 -8.56221 9.01323 18.7771 9.23486 -23.4632 TIMING: 1476000 CPU: 4051.97, 0.00266397/step Wall: 4051.97, 0.00266397/step, 2.60773 hours remaining, 209.242188 MB of memory in use. ENERGY: 1476000 627.5237 1716.3980 1741.9205 92.3330 -212317.0883 18289.9690 0.0000 0.0000 34625.3936 -155223.5504 300.2894 -189848.9440 -155126.6436 298.9048 -25.2953 8.6305 561166.5642 -0.8761 -0.9465 LDB: ============= START OF LOAD BALANCING ============== 4055.99 LDB: ============== END OF LOAD BALANCING =============== 4055.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4055.99 LDB: ============= START OF LOAD BALANCING ============== 4056.25 LDB: Largest compute 5842 load 0.022343 is 18.8% of average load 0.119115 LDB: Average compute 0.001341 is 1.1% of average load 0.119115 LDB: TIME 4056.26 LOAD: AVG 0.119115 MAX 0.161 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.164 MB LDB: TIME 4056.26 LOAD: AVG 0.119115 MAX 0.161 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: TIME 4056.26 LOAD: AVG 0.119115 MAX 0.161 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: ============== END OF LOAD BALANCING =============== 4056.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4056.26 PRESSURE: 1477000 82.9397 52.1003 -159.826 52.0999 -261.233 124.99 -159.826 124.991 168.331 GPRESSURE: 1477000 127.111 35.0602 -72.7587 27.1582 -221.47 87.8098 -242.786 78.9219 173.837 PRESSAVG: 1477000 28.209 -0.58187 3.60979 -0.581833 -14.9743 21.4922 3.6098 21.4922 11.8101 GPRESSAVG: 1477000 28.4322 -0.541616 3.23468 -0.805609 -15.1681 21.2614 3.52434 21.6845 11.8311 TIMING: 1477000 CPU: 4054.55, 0.0025886/step Wall: 4054.55, 0.0025886/step, 2.53324 hours remaining, 207.378906 MB of memory in use. ENERGY: 1477000 619.6029 1856.4084 1741.8586 87.8128 -212220.6444 18521.7151 0.0000 0.0000 34269.4527 -155123.7939 297.2025 -189393.2466 -155029.3355 299.6858 -3.3208 26.4925 561750.5556 8.3483 8.3650 PRESSURE: 1478000 -151.717 102.787 106.747 102.787 -26.1618 -38.1569 106.747 -38.1557 -7.18564 GPRESSURE: 1478000 -86.6959 27.2354 17.3468 142.292 -24.6539 -100.807 91.4754 -33.4863 22.953 PRESSAVG: 1478000 14.8045 -20.1093 -28.2686 -20.1093 1.88319 -7.00626 -28.2686 -7.00631 -11.1777 GPRESSAVG: 1478000 14.4098 -19.8977 -28.2382 -20.4205 2.1267 -6.93088 -28.3566 -7.48416 -10.9714 TIMING: 1478000 CPU: 4057.13, 0.00257571/step Wall: 4057.13, 0.00257571/step, 2.5199 hours remaining, 207.378906 MB of memory in use. ENERGY: 1478000 586.5166 1771.4769 1746.2436 96.6454 -212183.6963 18257.7082 0.0000 0.0000 34592.1671 -155132.9384 300.0012 -189725.1055 -155035.3311 300.2767 -61.6880 -29.4656 562280.8379 1.8366 1.8550 PRESSURE: 1479000 94.8349 -11.3314 -75.3271 -11.3306 -122.236 -101.415 -75.3275 -101.414 -185.114 GPRESSURE: 1479000 172.976 17.871 -88.3922 -17.7771 -143.715 -149.262 -28.8931 -57.0443 -144.757 PRESSAVG: 1479000 -19.5863 -43.4972 -2.04348 -43.4972 26.0246 -25.3885 -2.04346 -25.3886 13.1897 GPRESSAVG: 1479000 -19.4075 -43.8022 -1.993 -43.1534 25.9743 -25.6651 -2.15498 -25.2759 13.095 TIMING: 1479000 CPU: 4059.71, 0.00257632/step Wall: 4059.71, 0.00257632/step, 2.51979 hours remaining, 207.378906 MB of memory in use. ENERGY: 1479000 615.3149 1824.0119 1774.4076 105.1203 -211940.0825 17977.1002 0.0000 0.0000 34450.7549 -155193.3727 298.7748 -189644.1276 -155101.4109 299.9224 -70.8382 -38.4986 562180.2627 6.5427 6.5540 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 -33.6375 -142.61 24.5708 -142.61 -133.363 84.6562 24.5713 84.6553 -365.607 GPRESSURE: 1480000 -23.3137 -154.301 -135.432 -168.188 -153.584 100.889 135.194 79.8052 -269.165 PRESSAVG: 1480000 34.8632 -8.36338 -0.239119 -8.36338 -12.7135 7.31431 -0.239087 7.31427 -22.3171 GPRESSAVG: 1480000 34.9731 -8.18472 -0.315889 -8.69688 -12.6168 7.17089 -0.288173 7.15369 -22.5345 TIMING: 1480000 CPU: 4062.29, 0.00258583/step Wall: 4062.29, 0.00258583/step, 2.52836 hours remaining, 207.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1480000 606.3685 1796.2997 1740.4737 98.2308 -212017.2299 18021.7992 0.0000 0.0000 34450.9417 -155303.1163 298.7764 -189754.0580 -155215.4686 299.1531 -177.5357 -148.6876 562591.3243 -0.0558 -0.0594 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1480000 LDB: ============= START OF LOAD BALANCING ============== 4066.32 LDB: ============== END OF LOAD BALANCING =============== 4066.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4066.32 LDB: ============= START OF LOAD BALANCING ============== 4066.58 LDB: Largest compute 5842 load 0.021673 is 18.2% of average load 0.119095 LDB: Average compute 0.001347 is 1.1% of average load 0.119095 LDB: TIME 4066.59 LOAD: AVG 0.119095 MAX 0.159689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 4066.59 LOAD: AVG 0.119095 MAX 0.159689 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 4066.59 LOAD: AVG 0.119095 MAX 0.159689 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4066.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4066.59 PRESSURE: 1481000 51.1342 63.7571 105.021 63.7572 135.767 -33.1105 105.021 -33.1096 -39.1306 GPRESSURE: 1481000 80.1783 70.7795 97.2091 67.3149 159.993 -53.4153 133.97 -10.7874 11.5577 PRESSAVG: 1481000 0.499202 0.781735 2.44481 0.781725 -3.1769 0.0583572 2.44486 0.0583899 22.0948 GPRESSAVG: 1481000 0.469493 0.921659 2.22222 0.776285 -3.17765 -0.037761 2.82803 0.536509 22.1013 TIMING: 1481000 CPU: 4064.88, 0.00258236/step Wall: 4064.88, 0.00258236/step, 2.52426 hours remaining, 208.851562 MB of memory in use. ENERGY: 1481000 579.3935 1741.0874 1740.0194 88.5223 -212543.6336 18305.5114 0.0000 0.0000 34492.4054 -155596.6941 299.1360 -190089.0995 -155503.9488 298.5177 49.2570 83.9098 561676.0139 6.4724 6.4644 PRESSURE: 1482000 -160.25 3.61871 -44.02 3.61911 54.7064 -241.908 -44.0193 -241.909 -54.2482 GPRESSURE: 1482000 -123.637 -49.949 46.0332 -38.0401 84.8672 -268.97 -108.702 -251.545 -17.8156 PRESSAVG: 1482000 -19.6551 32.7236 -40.2118 32.7236 -16.5137 -21.1296 -40.2117 -21.1296 23.6793 GPRESSAVG: 1482000 -19.6652 32.0129 -40.268 33.2395 -16.4219 -20.9789 -40.1877 -21.1599 23.5216 TIMING: 1482000 CPU: 4067.44, 0.00256116/step Wall: 4067.44, 0.00256116/step, 2.50282 hours remaining, 208.851562 MB of memory in use. ENERGY: 1482000 599.1088 1772.4288 1735.3915 102.7765 -212326.9655 18177.9456 0.0000 0.0000 34503.5975 -155435.7169 299.2331 -189939.3144 -155334.1812 298.3680 -53.2639 -18.8618 562245.7468 -4.1632 -4.1885 PRESSURE: 1483000 -267.583 -137.476 48.432 -137.477 -132.4 198.057 48.4314 198.058 120.383 GPRESSURE: 1483000 -218.963 -105.711 134.875 -137.099 -38.4702 136.943 49.5626 337.876 74.7826 PRESSAVG: 1483000 -1.61854 1.46949 -4.7417 1.46945 -36.834 19.8282 -4.74169 19.8282 32.8791 GPRESSAVG: 1483000 -1.54768 1.84536 -4.93883 0.938183 -36.9337 19.6597 -5.04098 19.6265 32.6867 TIMING: 1483000 CPU: 4069.99, 0.00255766/step Wall: 4069.99, 0.00255766/step, 2.49869 hours remaining, 208.851562 MB of memory in use. ENERGY: 1483000 624.5295 1755.9364 1725.4680 105.4230 -212428.4163 18141.8784 0.0000 0.0000 34568.1826 -155506.9982 299.7932 -190075.1808 -155407.9829 298.5481 -93.1998 -60.8836 562651.7653 -1.8578 -1.9316 PRESSURE: 1484000 6.47059 213.962 -16.3572 213.963 194.228 86.0348 -16.3571 86.0355 -69.6338 GPRESSURE: 1484000 70.0794 184.236 -79.5516 196.445 163.776 110.87 6.46301 47.3695 -5.08794 PRESSAVG: 1484000 0.740209 23.8651 -5.85061 23.8651 33.7464 24.0429 -5.85059 24.0429 -23.3104 GPRESSAVG: 1484000 0.619501 23.7643 -5.63535 23.8683 33.8245 24.1062 -6.15622 23.7513 -23.486 TIMING: 1484000 CPU: 4072.55, 0.002559/step Wall: 4072.55, 0.002559/step, 2.49929 hours remaining, 208.851562 MB of memory in use. ENERGY: 1484000 604.0363 1746.2593 1721.9774 96.2178 -212556.5463 18364.3846 0.0000 0.0000 34471.7973 -155551.8735 298.9573 -190023.6709 -155462.5679 298.3917 43.6883 76.2557 561589.4000 3.7254 3.6527 LDB: ============= START OF LOAD BALANCING ============== 4076.58 LDB: ============== END OF LOAD BALANCING =============== 4076.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4076.58 LDB: ============= START OF LOAD BALANCING ============== 4076.84 LDB: Largest compute 5842 load 0.022567 is 18.9% of average load 0.119127 LDB: Average compute 0.001349 is 1.1% of average load 0.119127 LDB: TIME 4076.85 LOAD: AVG 0.119127 MAX 0.158895 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 4076.85 LOAD: AVG 0.119127 MAX 0.158895 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.312 MB LDB: TIME 4076.85 LOAD: AVG 0.119127 MAX 0.158895 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.312 MB LDB: ============== END OF LOAD BALANCING =============== 4076.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4076.85 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1485000 WRITING COORDINATES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1485000 -38.4442 44.8404 55.3839 44.8411 87.6919 63.0268 55.3834 63.0259 202.19 GPRESSURE: 1485000 24.2275 12.8823 -20.0961 85.1074 99.7387 63.6587 66.1144 -26.4029 226.083 PRESSAVG: 1485000 2.40497 3.38878 7.11534 3.38879 -34.5674 15.2184 7.11535 15.2184 11.4035 GPRESSAVG: 1485000 2.28237 3.76596 7.17062 3.73844 -34.5909 15.2279 7.06331 14.8192 11.3344 TIMING: 1485000 CPU: 4075.16, 0.00260623/step Wall: 4075.16, 0.00260623/step, 2.5447 hours remaining, 209.496094 MB of memory in use. ENERGY: 1485000 593.1314 1739.8811 1752.8044 100.5079 -213033.1828 18565.1199 0.0000 0.0000 34643.3736 -155638.3645 300.4453 -190281.7382 -155547.4935 298.3744 83.8126 116.6831 561849.9753 -6.9196 -6.9914 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1485000 WRITING VELOCITIES TO RESTART FILE AT STEP 1485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1486000 -36.3289 62.3971 -104.342 62.3958 -262.167 159.176 -104.342 159.176 73.9606 GPRESSURE: 1486000 -1.93827 81.9891 -169.989 125.195 -239.062 192.688 -118.859 128.585 110.992 PRESSAVG: 1486000 -0.843936 -9.77162 17.5818 -9.77165 9.13519 -5.54786 17.5818 -5.54782 11.0112 GPRESSAVG: 1486000 -0.867992 -9.59624 17.4756 -10.3852 9.17571 -5.49072 17.7458 -5.31259 10.7719 TIMING: 1486000 CPU: 4077.74, 0.00258422/step Wall: 4077.74, 0.00258422/step, 2.52248 hours remaining, 209.496094 MB of memory in use. ENERGY: 1486000 609.1900 1774.1675 1736.5344 104.9938 -212258.0681 18197.0276 0.0000 0.0000 34520.8759 -155315.2790 299.3829 -189836.1548 -155220.3201 299.0125 -74.8452 -43.3360 562573.0608 6.4341 6.3599 PRESSURE: 1487000 94.4969 -98.9692 -17.6136 -98.9697 153.728 -58.3193 -17.6144 -58.3174 -90.8041 GPRESSURE: 1487000 59.0568 -83.1579 -77.2456 -175.635 193.767 -59.1521 47.1364 14.9001 -5.63946 PRESSAVG: 1487000 -58.525 -14.9321 -6.8594 -14.9321 63.6955 -0.176877 -6.85941 -0.176903 6.31288 GPRESSAVG: 1487000 -58.6955 -15.2717 -6.87899 -14.7756 63.7411 -0.440105 -6.74429 0.425082 6.33629 TIMING: 1487000 CPU: 4080.31, 0.0025672/step Wall: 4080.31, 0.0025672/step, 2.50516 hours remaining, 209.496094 MB of memory in use. ENERGY: 1487000 603.8614 1764.6263 1750.3650 104.8999 -212634.7061 18385.9149 0.0000 0.0000 34468.8214 -155556.2172 298.9315 -190025.0386 -155459.2431 299.3497 52.4735 82.3947 560116.5068 3.8278 3.7940 PRESSURE: 1488000 153.98 127.483 85.7745 127.484 -11.1278 166.048 85.7741 166.047 -4.7014 GPRESSURE: 1488000 149.665 72.9742 93.6763 151.818 74.5548 212.893 77.5537 93.1043 15.8726 PRESSAVG: 1488000 -13.4355 23.8074 -21.6988 23.8074 -8.88591 -20.7272 -21.6988 -20.7272 17.362 GPRESSAVG: 1488000 -13.4823 24.0091 -21.6542 23.8773 -9.08823 -21.0024 -21.787 -21.127 17.6391 TIMING: 1488000 CPU: 4082.9, 0.00258513/step Wall: 4082.9, 0.00258513/step, 2.52194 hours remaining, 209.496094 MB of memory in use. ENERGY: 1488000 625.0564 1816.4463 1734.8818 101.6552 -212419.2436 18379.4424 0.0000 0.0000 34213.0040 -155548.7575 296.7129 -189761.7615 -155452.9129 298.6947 46.0501 80.0308 561465.9458 -1.6531 -1.6438 LDB: ============= START OF LOAD BALANCING ============== 4086.93 LDB: ============== END OF LOAD BALANCING =============== 4086.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4086.93 LDB: ============= START OF LOAD BALANCING ============== 4087.19 LDB: Largest compute 5842 load 0.021852 is 18.4% of average load 0.119003 LDB: Average compute 0.001348 is 1.1% of average load 0.119003 LDB: TIME 4087.19 LOAD: AVG 0.119003 MAX 0.159421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 4087.19 LOAD: AVG 0.119003 MAX 0.159421 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 4087.19 LOAD: AVG 0.119003 MAX 0.159421 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: ============== END OF LOAD BALANCING =============== 4087.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4087.2 PRESSURE: 1489000 -228.299 48.8759 70.2285 48.876 -104.588 56.098 70.2273 56.0966 -118.591 GPRESSURE: 1489000 -185.126 99.4819 96.8373 111.899 -79.8905 47.3173 70.157 -2.95121 -92.4615 PRESSAVG: 1489000 18.1885 28.0779 7.55163 28.0779 -9.37659 4.61078 7.55163 4.61074 9.11175 GPRESSAVG: 1489000 18.1382 28.0324 7.50456 28.2599 -8.77731 4.8663 7.90008 4.71343 8.58669 TIMING: 1489000 CPU: 4085.5, 0.00259945/step Wall: 4085.5, 0.00259945/step, 2.53519 hours remaining, 208.453125 MB of memory in use. ENERGY: 1489000 620.7127 1747.9664 1742.1068 104.0903 -212657.1753 18188.0422 0.0000 0.0000 34671.7776 -155582.4793 300.6916 -190254.2568 -155490.6241 298.6954 -150.4927 -119.1592 561990.4337 5.9745 5.9825 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1490000 WRITING COORDINATES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1490000 172.187 67.3927 67.1251 67.3924 52.7301 -14.0579 67.1262 -14.059 135.087 GPRESSURE: 1490000 185.206 10.7934 156.036 116.425 86.3604 -154.245 -4.24739 83.745 185.14 PRESSAVG: 1490000 22.9348 -10.2608 15.2574 -10.2608 -4.8215 7.87912 15.2574 7.87918 -9.71712 GPRESSAVG: 1490000 23.0784 -10.2934 15.29 -10.5098 -4.75603 7.95697 15.4533 7.80698 -9.74385 TIMING: 1490000 CPU: 4088.13, 0.00263142/step Wall: 4088.13, 0.00263142/step, 2.56564 hours remaining, 208.453125 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: 1490000 603.3475 1759.8655 1755.8969 91.2345 -212817.5335 18526.2169 0.0000 0.0000 34439.6249 -155641.3473 298.6783 -190080.9722 -155552.6974 298.8198 120.0015 152.2355 560935.9383 2.7987 2.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1490000 WRITING VELOCITIES TO RESTART FILE AT STEP 1490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1491000 -188.638 -37.5902 -11.468 -37.5895 -83.5727 -1.60329 -11.4681 -1.60375 50.5843 GPRESSURE: 1491000 -163.496 -5.81037 -15.9601 -28.3257 -73.4379 41.1426 36.021 32.7181 102.61 PRESSAVG: 1491000 0.402423 -17.9143 3.72896 -17.9144 3.6159 -13.8917 3.72899 -13.8917 4.4953 GPRESSAVG: 1491000 0.208112 -17.8236 3.55285 -17.9775 3.61655 -13.9386 3.25584 -14.1912 4.66944 TIMING: 1491000 CPU: 4090.71, 0.00258304/step Wall: 4090.71, 0.00258304/step, 2.51774 hours remaining, 208.453125 MB of memory in use. ENERGY: 1491000 572.5468 1760.7095 1751.9476 107.8229 -212110.0591 18045.9659 0.0000 0.0000 34580.9161 -155290.1503 299.9036 -189871.0664 -155191.7862 299.2124 -73.8755 -44.7747 561080.6009 2.8379 2.8314 PRESSURE: 1492000 -79.4506 -154.675 83.5666 -154.675 -231.786 109.558 83.5661 109.558 39.8078 GPRESSURE: 1492000 -18.2355 -105.329 30.7643 -119.603 -205.513 62.2394 51.0229 109.188 55.0379 PRESSAVG: 1492000 1.23595 -5.52526 -5.1287 -5.52522 3.96467 7.49176 -5.12868 7.49173 -3.69117 GPRESSAVG: 1492000 1.56941 -5.17356 -5.03424 -5.76171 3.94429 7.42401 -4.66641 7.73121 -3.77943 TIMING: 1492000 CPU: 4093.3, 0.00258608/step Wall: 4093.3, 0.00258608/step, 2.51999 hours remaining, 208.453125 MB of memory in use. ENERGY: 1492000 595.4996 1798.3060 1781.9327 106.3620 -212517.9335 18367.3570 0.0000 0.0000 34837.8190 -155030.6572 302.1316 -189868.4763 -154935.6262 299.3980 -90.4764 -56.2370 563447.6183 0.5031 0.5781 LDB: ============= START OF LOAD BALANCING ============== 4097.33 LDB: ============== END OF LOAD BALANCING =============== 4097.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4097.33 LDB: ============= START OF LOAD BALANCING ============== 4097.59 LDB: Largest compute 5842 load 0.023047 is 19.4% of average load 0.119049 LDB: Average compute 0.001346 is 1.1% of average load 0.119049 LDB: TIME 4097.59 LOAD: AVG 0.119049 MAX 0.158766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.77 MB LDB: TIME 4097.59 LOAD: AVG 0.119049 MAX 0.158766 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.77 MB LDB: TIME 4097.59 LOAD: AVG 0.119049 MAX 0.158766 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.77 MB LDB: ============== END OF LOAD BALANCING =============== 4097.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4097.6 PRESSURE: 1493000 34.142 -104.712 -133.469 -104.711 -59.6762 -143.463 -133.47 -143.462 -135.873 GPRESSURE: 1493000 57.8646 -39.5564 -98.0096 -90.0592 -24.0239 -102.901 -217.108 -122.891 -88.9979 PRESSAVG: 1493000 12.0354 -28.4408 23.0243 -28.4408 -35.3662 -13.286 23.0242 -13.2859 19.8351 GPRESSAVG: 1493000 12.1494 -28.4582 23.1974 -28.5686 -35.3766 -13.1545 22.977 -13.5938 19.9207 TIMING: 1493000 CPU: 4095.89, 0.00258976/step Wall: 4095.89, 0.00258976/step, 2.52286 hours remaining, 207.316406 MB of memory in use. ENERGY: 1493000 620.4046 1791.8086 1750.9076 100.3261 -212436.2354 18233.4174 0.0000 0.0000 34741.1567 -155198.2145 301.2933 -189939.3711 -155100.7482 300.0313 -53.8024 -18.3858 560417.4797 -1.1653 -1.1021 PRESSURE: 1494000 -144.935 -84.757 -114.789 -84.7561 12.6586 -43.4948 -114.788 -43.4955 146.079 GPRESSURE: 1494000 -100.154 -64.5369 -180.363 -69.8272 73.8801 -109.792 -59.0249 -53.8246 129.484 PRESSAVG: 1494000 5.37233 -4.81682 -18.2983 -4.81683 -3.19405 -4.89052 -18.2983 -4.89052 12.2465 GPRESSAVG: 1494000 5.13898 -5.09884 -18.4973 -4.44702 -3.17972 -5.06567 -18.4465 -4.81829 12.3548 TIMING: 1494000 CPU: 4098.47, 0.00258231/step Wall: 4098.47, 0.00258231/step, 2.51489 hours remaining, 207.316406 MB of memory in use. ENERGY: 1494000 584.9588 1764.7216 1750.2966 91.8062 -212117.8327 18172.0225 0.0000 0.0000 34342.2949 -155411.7320 297.8342 -189754.0269 -155325.1724 299.1610 4.6007 34.4035 561051.5365 4.8083 4.7714 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 33.5109 41.7062 18.05 41.7064 -184.022 -44.4798 18.0493 -44.4803 -61.2236 GPRESSURE: 1495000 95.6165 62.4697 -55.5652 63.1874 -181.057 -24.8477 -12.3234 -6.60283 -20.9933 PRESSAVG: 1495000 -21.0875 -27.8527 -14.6954 -27.8527 -0.464944 -16.13 -14.6954 -16.13 16.2585 GPRESSAVG: 1495000 -20.9854 -27.9438 -14.0363 -27.6235 -0.416772 -16.301 -14.5233 -15.6529 16.3947 TIMING: 1495000 CPU: 4101.06, 0.00259001/step Wall: 4101.06, 0.00259001/step, 2.52166 hours remaining, 207.445312 MB of memory in use. ENERGY: 1495000 619.5815 1831.3418 1739.0719 107.4794 -212221.2661 18230.9189 0.0000 0.0000 34440.3965 -155252.4761 298.6850 -189692.8726 -155163.2345 299.2560 -70.5782 -35.4780 562145.7924 -1.7647 -1.6692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1495000 PRESSURE: 1496000 64.5426 -78.3171 135.834 -78.3168 2.22391 125.448 135.834 125.449 123.612 GPRESSURE: 1496000 125.928 -124.634 109.014 69.8221 58.8236 187.088 87.3382 125.667 112.482 PRESSAVG: 1496000 -20.2849 2.65543 1.11392 2.65542 -10.9994 2.56073 1.11392 2.56074 28.4482 GPRESSAVG: 1496000 -20.6645 2.71503 0.751413 2.01727 -10.7814 2.45783 0.82711 2.8375 28.5827 TIMING: 1496000 CPU: 4103.64, 0.00257987/step Wall: 4103.64, 0.00257987/step, 2.51107 hours remaining, 207.445312 MB of memory in use. ENERGY: 1496000 631.0729 1820.8055 1729.3411 87.5733 -212674.7880 18360.6647 0.0000 0.0000 34683.1251 -155362.2053 300.7900 -190045.3304 -155275.4939 299.7715 63.4594 99.0778 561794.5750 -0.9454 -0.9544 LDB: ============= START OF LOAD BALANCING ============== 4107.67 LDB: ============== END OF LOAD BALANCING =============== 4107.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4107.67 LDB: ============= START OF LOAD BALANCING ============== 4107.93 LDB: Largest compute 5842 load 0.022332 is 18.8% of average load 0.119052 LDB: Average compute 0.001348 is 1.1% of average load 0.119052 LDB: TIME 4107.93 LOAD: AVG 0.119052 MAX 0.159241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.391 MB LDB: TIME 4107.93 LOAD: AVG 0.119052 MAX 0.159241 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.41 MB LDB: TIME 4107.93 LOAD: AVG 0.119052 MAX 0.159241 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4107.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4107.94 PRESSURE: 1497000 -42.4815 -23.7726 45.4947 -23.7735 -167.209 92.7315 45.4951 92.7311 64.8927 GPRESSURE: 1497000 34.58 -33.9391 25.666 -66.1088 -137.356 97.151 72.9581 100.202 61.214 PRESSAVG: 1497000 -19.4353 4.38698 -16.2644 4.38694 17.8905 4.60337 -16.2644 4.60333 9.25984 GPRESSAVG: 1497000 -18.9552 4.70074 -15.9741 4.546 17.9079 4.97 -16.2487 4.03992 8.84768 TIMING: 1497000 CPU: 4106.22, 0.00258225/step Wall: 4106.22, 0.00258225/step, 2.51267 hours remaining, 210.460938 MB of memory in use. ENERGY: 1497000 600.8808 1761.4901 1757.9146 109.0492 -212756.8014 18412.2618 0.0000 0.0000 34547.8035 -155567.4014 299.6165 -190115.2049 -155481.1774 299.0633 -48.2660 -13.8539 562181.9945 2.5717 2.6002 PRESSURE: 1498000 -195.768 127.254 -117.731 127.253 -22.9935 16.3258 -117.731 16.3257 132.954 GPRESSURE: 1498000 -118.992 200.905 -100.486 135.908 -63.5575 41.1577 -142.359 20.4942 203.411 PRESSAVG: 1498000 16.4046 -3.65748 5.21866 -3.65748 -3.147 1.16773 5.21868 1.16772 -0.964824 GPRESSAVG: 1498000 16.0433 -4.13794 5.18953 -3.4057 -3.0273 1.19535 5.05152 1.52384 -0.802979 TIMING: 1498000 CPU: 4108.8, 0.00257948/step Wall: 4108.8, 0.00257948/step, 2.50926 hours remaining, 210.664062 MB of memory in use. ENERGY: 1498000 588.0718 1770.5468 1736.9759 115.9276 -212474.9396 18295.9476 0.0000 0.0000 34470.4552 -155497.0147 298.9457 -189967.4699 -155404.5583 298.8373 -28.6024 6.9540 560702.6651 4.0976 4.0710 PRESSURE: 1499000 272.634 100.944 -93.1626 100.945 -38.9478 -127.874 -93.1617 -127.873 -63.6999 GPRESSURE: 1499000 259.453 98.0097 -101.541 109.311 46.6206 -61.2236 -116.535 -80.4153 -45.9109 PRESSAVG: 1499000 17.6414 -33.606 -3.35907 -33.606 -39.1187 -23.3964 -3.35907 -23.3964 20.6303 GPRESSAVG: 1499000 17.9541 -33.1874 -3.43115 -34.0407 -39.1276 -23.4642 -3.05124 -23.5943 20.4562 TIMING: 1499000 CPU: 4111.39, 0.00258697/step Wall: 4111.39, 0.00258697/step, 2.51583 hours remaining, 210.664062 MB of memory in use. ENERGY: 1499000 601.3608 1804.8219 1739.8287 107.9697 -212282.1749 18228.7571 0.0000 0.0000 34526.2241 -155273.2127 299.4293 -189799.4367 -155187.0612 298.7730 56.6622 86.7210 561046.1915 -0.2823 -0.2391 PRESSURE: 1500000 -395.414 -9.2672 -253.435 -9.26687 -144.002 21.8652 -253.435 21.8638 -203.647 GPRESSURE: 1500000 -351.876 29.7667 -127.876 -9.61608 -102.815 77.8022 -275.374 21.8629 -181.98 PRESSAVG: 1500000 -14.6057 -19.8217 -2.83737 -19.8216 9.56646 2.36992 -2.83736 2.3699 2.23569 GPRESSAVG: 1500000 -14.7832 -19.5498 -2.56536 -19.8476 9.41154 2.51474 -3.0569 2.23594 2.56388 TIMING: 1500000 CPU: 4113.98, 0.00259625/step Wall: 4113.98, 0.00259625/step, 2.52413 hours remaining, 210.664062 MB of memory 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 618.1183 1770.7532 1763.9021 100.6623 -212241.1567 18103.3688 0.0000 0.0000 34507.9455 -155376.4066 299.2708 -189884.3521 -155280.1966 299.9177 -247.6877 -212.2236 565042.9128 -0.9345 -0.9359 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 ============== 4118.03 LDB: ============== END OF LOAD BALANCING =============== 4118.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4118.04 LDB: ============= START OF LOAD BALANCING ============== 4118.29 LDB: Largest compute 5842 load 0.022520 is 18.9% of average load 0.119027 LDB: Average compute 0.001340 is 1.1% of average load 0.119027 LDB: TIME 4118.3 LOAD: AVG 0.119027 MAX 0.159382 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.465 MB LDB: TIME 4118.3 LOAD: AVG 0.119027 MAX 0.159382 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: TIME 4118.3 LOAD: AVG 0.119027 MAX 0.159382 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4118.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4118.3 PRESSURE: 1501000 -358.874 -128.423 -42.5015 -128.424 146.404 153.788 -42.5021 153.788 -352.462 GPRESSURE: 1501000 -357.485 -57.5478 3.19082 -137.035 208.096 82.3836 38.9645 216.916 -322.256 PRESSAVG: 1501000 1.30973 10.0201 -11.0937 10.0201 -28.1669 -13.1514 -11.0937 -13.1515 18.6801 GPRESSAVG: 1501000 1.48661 9.6854 -11.1748 10.6027 -28.1299 -13.6127 -11.2367 -12.7019 18.2958 TIMING: 1501000 CPU: 4116.6, 0.00261516/step Wall: 4116.6, 0.00261516/step, 2.54179 hours remaining, 210.765625 MB of memory in use. ENERGY: 1501000 607.5843 1770.2432 1754.9816 106.8174 -211764.5636 17945.2542 0.0000 0.0000 34566.0381 -155013.6449 299.7746 -189579.6830 -154926.7575 299.5473 -188.3105 -157.2152 563693.0915 -2.7257 -2.7825 PRESSURE: 1502000 -6.14041 118.961 19.5375 118.961 -164.183 -130.185 19.5372 -130.186 45.8259 GPRESSURE: 1502000 19.4494 99.8553 7.7697 90.6409 -112.675 -93.1892 -52.2551 -188.604 67.8092 PRESSAVG: 1502000 19.7647 19.1129 -7.19989 19.1129 13.8323 20.2262 -7.19989 20.2261 -13.4728 GPRESSAVG: 1502000 19.9575 18.9613 -7.41093 18.6699 13.7124 20.3657 -7.11769 20.0318 -13.6269 TIMING: 1502000 CPU: 4119.18, 0.00258365/step Wall: 4119.18, 0.00258365/step, 2.51045 hours remaining, 210.910156 MB of memory in use. ENERGY: 1502000 626.6171 1775.3507 1728.7649 99.8252 -211982.3333 18336.9549 0.0000 0.0000 34537.8526 -154876.9679 299.5302 -189414.8205 -154777.6774 300.1122 -41.4990 -8.4722 562616.7497 6.7081 6.6810 PRESSURE: 1503000 -240.554 -38.0417 93.0754 -38.0424 82.1137 -73.7128 93.0758 -73.7126 -93.9634 GPRESSURE: 1503000 -166.551 -11.1544 114.602 -11.7778 67.1868 -35.2275 122.812 -116.866 -48.4887 PRESSAVG: 1503000 -13.9021 23.7801 37.901 23.7801 18.6993 -41.3156 37.901 -41.3156 4.60646 GPRESSAVG: 1503000 -13.9945 23.6603 37.9107 24.1852 18.6293 -41.0585 38.0535 -41.9249 4.77856 TIMING: 1503000 CPU: 4121.76, 0.00257581/step Wall: 4121.76, 0.00257581/step, 2.50212 hours remaining, 210.910156 MB of memory in use. ENERGY: 1503000 600.5142 1820.6350 1707.2095 97.3250 -211663.6968 17976.0218 0.0000 0.0000 34506.7867 -154955.2046 299.2607 -189461.9913 -154860.0356 300.3476 -84.1345 -49.2844 563786.4172 3.1345 3.1378 PRESSURE: 1504000 -68.5559 -35.0819 -9.9107 -35.0823 163.681 -201.479 -9.91048 -201.478 -190.099 GPRESSURE: 1504000 -50.7446 -72.4746 43.8024 -49.9973 219.668 -95.6409 -12.9719 -183.173 -170.653 PRESSAVG: 1504000 -9.21876 2.09991 -34.0136 2.09986 16.2309 -9.86407 -34.0136 -9.86409 3.76602 GPRESSAVG: 1504000 -9.21106 2.05544 -33.8567 2.23271 16.2263 -10.0485 -34.1408 -9.74451 4.01711 TIMING: 1504000 CPU: 4124.34, 0.0025867/step Wall: 4124.34, 0.0025867/step, 2.51197 hours remaining, 210.910156 MB of memory in use. ENERGY: 1504000 585.3400 1735.1669 1705.9115 103.1869 -212761.4326 18394.1584 0.0000 0.0000 34454.4524 -155783.2164 298.8069 -190237.6688 -155688.3567 299.0586 -31.6582 -0.5764 562170.0159 3.5927 3.6775 LDB: ============= START OF LOAD BALANCING ============== 4128.38 LDB: ============== END OF LOAD BALANCING =============== 4128.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4128.38 LDB: ============= START OF LOAD BALANCING ============== 4128.63 LDB: Largest compute 5842 load 0.023845 is 20.0% of average load 0.119073 LDB: Average compute 0.001343 is 1.1% of average load 0.119073 LDB: TIME 4128.64 LOAD: AVG 0.119073 MAX 0.159236 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.051 MB LDB: TIME 4128.64 LOAD: AVG 0.119073 MAX 0.159236 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: TIME 4128.64 LOAD: AVG 0.119073 MAX 0.159236 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.121 MB LDB: ============== END OF LOAD BALANCING =============== 4128.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4128.64 PRESSURE: 1505000 90.3047 -3.38052 80.5271 -3.38096 -155.95 18.7978 80.5258 18.7981 -164.758 GPRESSURE: 1505000 129.631 52.5878 44.5441 19.036 -76.1967 10.6445 60.762 -15.9817 -181.892 PRESSAVG: 1505000 12.922 -34.2911 30.8338 -34.2911 12.0585 -30.9282 30.8338 -30.9282 -7.74786 GPRESSAVG: 1505000 13.2267 -34.4162 30.8299 -34.6923 12.0897 -31.0394 30.8822 -30.737 -8.06623 TIMING: 1505000 CPU: 4126.93, 0.00258916/step Wall: 4126.93, 0.00258916/step, 2.51365 hours remaining, 209.425781 MB of memory in use. ENERGY: 1505000 612.6045 1788.4766 1749.9403 96.0122 -212659.5712 18335.6751 0.0000 0.0000 34657.7010 -155419.1617 300.5696 -190076.8626 -155327.7740 298.3716 -76.8012 -42.8193 562336.6544 5.7442 5.7501 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 197.855 -98.6138 14.6012 -98.6148 15.105 -104.205 14.6007 -104.205 366.818 GPRESSURE: 1506000 247.256 -51.7339 55.02 -160.345 61.0805 -126.505 -5.75844 -108.576 359.366 PRESSAVG: 1506000 10.3676 -18.3928 11.6445 -18.3928 -5.63185 23.2184 11.6444 23.2184 0.671329 GPRESSAVG: 1506000 10.4308 -18.3862 11.5765 -18.3344 -5.69223 23.1619 11.544 23.2809 0.866087 TIMING: 1506000 CPU: 4129.59, 0.00266012/step Wall: 4129.59, 0.00266012/step, 2.5818 hours remaining, 209.425781 MB of memory in use. ENERGY: 1506000 612.4799 1839.0308 1722.3112 90.9205 -212972.1043 18719.5461 0.0000 0.0000 34402.7837 -155585.0320 298.3588 -189987.8158 -155497.7758 299.0505 193.2594 222.5673 561638.6380 1.8024 1.8682 PRESSURE: 1507000 -148.203 7.19075 -97.5558 7.19048 -296.58 -1.04557 -97.5563 -1.04334 -418.848 GPRESSURE: 1507000 -167.924 18.9896 -110.191 12.8981 -200.815 -145.576 16.0046 46.7313 -403.396 PRESSAVG: 1507000 -7.23436 -21.9686 22.9759 -21.9686 -12.2748 30.1605 22.9759 30.1604 -3.23364 GPRESSAVG: 1507000 -7.41697 -21.5882 23.0086 -21.5264 -12.0412 29.9648 22.8732 29.9522 -3.13451 TIMING: 1507000 CPU: 4132.16, 0.00257167/step Wall: 4132.16, 0.00257167/step, 2.49524 hours remaining, 209.425781 MB of memory in use. ENERGY: 1507000 623.9099 1848.7776 1703.2922 102.9282 -212150.5083 17930.6131 0.0000 0.0000 34454.7279 -155486.2593 298.8093 -189940.9872 -155392.9365 299.0816 -287.8769 -257.3782 562149.0468 -7.5809 -7.5309 PRESSURE: 1508000 44.2714 128.552 70.5 128.552 -49.4736 -31.6231 70.4994 -31.6232 -79.1531 GPRESSURE: 1508000 89.9329 148.568 43.1424 135.164 -31.0444 -19.661 151.154 17.1033 -32.2475 PRESSAVG: 1508000 36.5417 2.65043 0.0553992 2.65043 -20.6194 17.6206 0.0553608 17.6206 -8.12369 GPRESSAVG: 1508000 36.6386 2.13855 0.155008 2.61976 -20.621 17.7407 0.0476026 17.8414 -8.18575 TIMING: 1508000 CPU: 4134.74, 0.00257101/step Wall: 4134.74, 0.00257101/step, 2.49388 hours remaining, 209.425781 MB of memory in use. ENERGY: 1508000 599.7218 1798.8632 1720.7210 111.8463 -211978.9509 18076.0915 0.0000 0.0000 34618.4758 -155053.2312 300.2294 -189671.7071 -154953.4413 298.9507 -28.1184 8.8803 561074.3420 2.5996 2.6106 LDB: ============= START OF LOAD BALANCING ============== 4138.76 LDB: ============== END OF LOAD BALANCING =============== 4138.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4138.77 LDB: ============= START OF LOAD BALANCING ============== 4139.03 LDB: Largest compute 5842 load 0.022871 is 19.2% of average load 0.119027 LDB: Average compute 0.001340 is 1.1% of average load 0.119027 LDB: TIME 4139.03 LOAD: AVG 0.119027 MAX 0.159779 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.668 MB LDB: TIME 4139.03 LOAD: AVG 0.119027 MAX 0.159779 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: TIME 4139.03 LOAD: AVG 0.119027 MAX 0.159779 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4139.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4139.04 PRESSURE: 1509000 90.5118 121.91 -7.25286 121.91 -271.274 -14.9822 -7.2531 -14.9837 -100.553 GPRESSURE: 1509000 97.2793 199.63 -26.9876 93.2195 -222.455 -8.89649 1.59138 9.01091 -71.9362 PRESSAVG: 1509000 3.28583 -11.7113 -25.0509 -11.7113 8.25349 2.16685 -25.0509 2.16685 -8.23715 GPRESSAVG: 1509000 3.18615 -11.3013 -24.816 -11.9359 8.05943 2.26203 -25.1683 2.35326 -8.15347 TIMING: 1509000 CPU: 4137.32, 0.00258333/step Wall: 4137.32, 0.00258333/step, 2.50512 hours remaining, 210.902344 MB of memory in use. ENERGY: 1509000 645.3165 1758.0111 1738.9085 108.8131 -212193.6996 18140.1054 0.0000 0.0000 34359.8028 -155442.7421 297.9860 -189802.5450 -155346.9645 299.6604 -93.7719 -65.7040 561668.6510 1.1007 1.0307 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1510000 WRITING COORDINATES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1510000 -170.219 -68.9971 -127.956 -68.9976 42.5858 165.701 -127.956 165.701 -234.637 GPRESSURE: 1510000 -181.863 -69.3217 -134.926 -77.4566 25.0002 147.353 -139.296 179.652 -106.955 PRESSAVG: 1510000 -42.4115 0.435498 -7.47596 0.435458 40.6409 9.18425 -7.47594 9.18422 0.9698 GPRESSAVG: 1510000 -42.6611 0.607338 -7.83382 0.533911 40.5559 9.03181 -7.12306 9.11854 1.31958 TIMING: 1510000 CPU: 4139.91, 0.0025891/step Wall: 4139.91, 0.0025891/step, 2.50999 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: 1510000 602.5081 1761.5321 1736.7851 103.6055 -212617.6225 18262.5854 0.0000 0.0000 34506.9141 -155643.6922 299.2619 -190150.6063 -155550.3487 299.2203 -120.7567 -87.9390 561908.9895 -0.2669 -0.2619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1510000 WRITING VELOCITIES TO RESTART FILE AT STEP 1510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1511000 -240.707 66.2254 31.1331 66.2252 38.3792 55.1379 31.1332 55.1386 -286.877 GPRESSURE: 1511000 -207.69 81.1252 -69.6919 87.6643 56.594 132.127 77.8948 51.8874 -241.119 PRESSAVG: 1511000 -33.2632 -0.261679 5.03933 -0.261691 52.9945 12.3831 5.03932 12.3831 -2.53644 GPRESSAVG: 1511000 -33.045 -0.776367 5.22928 -0.189569 53.2211 12.3612 4.67962 12.2515 -2.84077 TIMING: 1511000 CPU: 4142.48, 0.00256894/step Wall: 4142.48, 0.00256894/step, 2.48973 hours remaining, 210.972656 MB of memory in use. ENERGY: 1511000 603.2845 1827.3369 1719.1637 101.4933 -212199.9099 17987.5938 0.0000 0.0000 34343.1869 -155617.8507 297.8419 -189961.0377 -155526.2221 298.4238 -163.0682 -130.7382 562137.0797 5.7316 5.7784 PRESSURE: 1512000 -191.256 2.80767 68.8648 2.80757 108.718 -176.252 68.8656 -176.254 174.022 GPRESSURE: 1512000 -175.764 -24.511 -57.4659 -34.1176 161.756 -211.882 106.443 -212.88 208 PRESSAVG: 1512000 -1.55367 5.57637 -16.845 5.57634 40.0642 -21.686 -16.845 -21.686 -33.4276 GPRESSAVG: 1512000 -1.56308 5.4851 -17.0829 5.35642 40.083 -21.784 -16.3053 -22.1208 -33.6063 TIMING: 1512000 CPU: 4145.04, 0.00256187/step Wall: 4145.04, 0.00256187/step, 2.48217 hours remaining, 210.972656 MB of memory in use. ENERGY: 1512000 564.3198 1770.1735 1699.5157 109.2805 -213304.2296 18634.1137 0.0000 0.0000 34479.4373 -156047.3892 299.0236 -190526.8264 -155952.7749 297.7410 30.4947 64.6639 560429.8728 1.6943 1.6379 LDB: ============= START OF LOAD BALANCING ============== 4149.07 LDB: ============== END OF LOAD BALANCING =============== 4149.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4149.07 LDB: ============= START OF LOAD BALANCING ============== 4149.33 LDB: Largest compute 5842 load 0.023291 is 19.6% of average load 0.119062 LDB: Average compute 0.001350 is 1.1% of average load 0.119062 LDB: TIME 4149.33 LOAD: AVG 0.119062 MAX 0.157331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.191 MB LDB: TIME 4149.33 LOAD: AVG 0.119062 MAX 0.157331 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: TIME 4149.33 LOAD: AVG 0.119062 MAX 0.157331 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4149.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4149.34 PRESSURE: 1513000 -67.9091 124.911 -145.841 124.911 304.991 114.162 -145.841 114.163 -72.5618 GPRESSURE: 1513000 -57.1113 87.816 -192.822 135.516 326.662 187.028 -205.457 43.7734 -7.20835 PRESSAVG: 1513000 -24.4574 -14.6479 27.2788 -14.6479 7.74138 6.80916 27.2788 6.80921 27.249 GPRESSAVG: 1513000 -24.2697 -14.1023 27.5252 -14.6829 7.58374 6.32627 26.9866 7.63474 27.1152 TIMING: 1513000 CPU: 4147.63, 0.00258712/step Wall: 4147.63, 0.00258712/step, 2.50591 hours remaining, 208.308594 MB of memory in use. ENERGY: 1513000 580.4516 1778.4973 1722.6468 97.7272 -212457.4434 18280.4894 0.0000 0.0000 34338.9745 -155658.6566 297.8054 -189997.6311 -155572.9214 297.5633 54.8401 87.4473 559997.5295 3.5110 3.4764 PRESSURE: 1514000 18.2255 126.692 -48.0672 126.693 176.907 -190.208 -48.0679 -190.209 159.657 GPRESSURE: 1514000 19.908 214.394 -46.909 25.3433 197.377 -98.2691 3.39021 -194.875 229.636 PRESSAVG: 1514000 -11.7852 -22.6165 -20.0365 -22.6165 23.8545 1.34688 -20.0365 1.3469 3.69351 GPRESSAVG: 1514000 -11.8846 -23.3471 -19.9616 -22.2393 24.0649 1.47665 -19.908 1.20574 3.66683 TIMING: 1514000 CPU: 4150.2, 0.00256893/step Wall: 4150.2, 0.00256893/step, 2.48758 hours remaining, 208.378906 MB of memory in use. ENERGY: 1514000 610.2530 1777.8176 1716.5962 98.7831 -212968.8611 18628.5328 0.0000 0.0000 34629.1671 -155507.7113 300.3221 -190136.8784 -155413.2518 299.0331 118.2630 148.9737 560666.4594 5.2543 5.2824 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: 1515000 -175.03 -202.101 -50.7471 -202.101 30.1546 -59.033 -50.7466 -59.0336 -42.6367 GPRESSURE: 1515000 -129.626 -150.209 -72.3405 -281.533 91.3501 -89.0282 -162.393 22.1602 -45.9855 PRESSAVG: 1515000 -1.52072 5.71616 -17.3179 5.71613 -22.1239 5.28063 -17.3179 5.28066 43.2528 GPRESSAVG: 1515000 -1.72347 6.06871 -17.0582 5.47051 -21.8993 5.03639 -17.6712 4.90668 43.3823 TIMING: 1515000 CPU: 4153.33, 0.00313885/step Wall: 4153.33, 0.00313885/step, 3.03858 hours remaining, 208.378906 MB of memory in use. ENERGY: 1515000 593.5894 1839.3452 1732.5803 95.8145 -212080.1933 18115.7141 0.0000 0.0000 34281.6704 -155421.4794 297.3084 -189703.1498 -155320.9017 298.8192 -62.5041 -28.0871 563213.8369 6.5361 6.5865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1515000 PRESSURE: 1516000 -154.314 -6.96839 42.1769 -6.96831 -8.27903 -15.1881 42.1753 -15.1871 -116.305 GPRESSURE: 1516000 -151.858 4.46012 70.549 32.3027 58.7756 7.33581 47.6272 29.1006 -91.0309 PRESSAVG: 1516000 -34.1497 11.4233 -3.69437 11.4233 23.0739 15.7743 -3.69439 15.7743 7.38777 GPRESSAVG: 1516000 -34.1526 10.9492 -3.8185 11.9915 22.9946 16.3123 -3.53638 15.443 7.29004 TIMING: 1516000 CPU: 4155.92, 0.00258452/step Wall: 4155.92, 0.00258452/step, 2.50124 hours remaining, 208.378906 MB of memory in use. ENERGY: 1516000 627.5137 1765.0952 1712.5813 98.9877 -212151.4274 18094.1181 0.0000 0.0000 34443.0956 -155410.0358 298.7084 -189853.1314 -155311.4274 298.6557 -92.9662 -61.3712 563401.6025 -1.2293 -1.2893 LDB: ============= START OF LOAD BALANCING ============== 4159.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4159.95 LDB: =============== DONE WITH MIGRATION ================ 4159.95 LDB: ============= START OF LOAD BALANCING ============== 4160.21 LDB: Largest compute 5842 load 0.024260 is 20.4% of average load 0.119009 LDB: Average compute 0.001348 is 1.1% of average load 0.119009 LDB: TIME 4160.21 LOAD: AVG 0.119009 MAX 0.157311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.242 MB LDB: TIME 4160.21 LOAD: AVG 0.119009 MAX 0.157311 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 4160.21 LOAD: AVG 0.119009 MAX 0.157311 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: ============== END OF LOAD BALANCING =============== 4160.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4160.22 PRESSURE: 1517000 93.1654 73.6205 4.75358 73.6203 82.0371 107.771 4.75352 107.772 44.6999 GPRESSURE: 1517000 59.334 140.207 6.6405 56.3485 213.859 121.804 20.9604 37.362 49.5097 PRESSAVG: 1517000 -6.37599 12.3698 -3.95161 12.3698 18.0702 -2.53268 -3.95161 -2.53267 8.32471 GPRESSAVG: 1517000 -6.73153 12.3384 -3.96895 12.4877 18.2035 -2.5643 -3.8837 -2.2028 8.26365 TIMING: 1517000 CPU: 4158.51, 0.00259149/step Wall: 4158.51, 0.00259149/step, 2.50727 hours remaining, 209.933594 MB of memory in use. ENERGY: 1517000 593.1673 1835.4182 1718.3312 104.3562 -212443.7208 18268.8042 0.0000 0.0000 34495.6325 -155428.0111 299.1640 -189923.6436 -155333.0995 299.0924 73.3008 107.5677 561107.2542 6.6730 6.5785 PRESSURE: 1518000 3.64181 87.6022 158.513 87.603 -83.7398 225.476 158.512 225.476 -37.4893 GPRESSURE: 1518000 14.9693 0.774566 214.87 146.661 4.72546 230.317 76.9371 109.532 -37.2746 PRESSAVG: 1518000 2.12285 -24.8104 -7.4107 -24.8103 4.34705 -22.4279 -7.41071 -22.428 -0.201147 GPRESSAVG: 1518000 2.27153 -24.7557 -7.21475 -25.0758 4.46453 -22.1606 -7.59899 -22.5869 -0.169523 TIMING: 1518000 CPU: 4161.09, 0.00257941/step Wall: 4161.09, 0.00257941/step, 2.49486 hours remaining, 210.003906 MB of memory in use. ENERGY: 1518000 594.0946 1805.8004 1731.3148 101.8188 -212577.5356 18300.6412 0.0000 0.0000 34588.8848 -155454.9811 299.9727 -190043.8659 -155360.7926 298.9124 -39.1958 -5.8599 561404.2717 2.0896 2.1888 PRESSURE: 1519000 76.3695 -1.01712 84.3994 -1.01743 107.559 -230.179 84.399 -230.177 333.338 GPRESSURE: 1519000 153.622 -17.8923 88.0933 -110.449 144.41 -212.195 44.0683 -192.662 327.418 PRESSAVG: 1519000 4.16461 -16.5508 31.1745 -16.5507 -10.9255 -9.61447 31.1744 -9.6145 25.8004 GPRESSAVG: 1519000 4.50964 -16.6181 30.9131 -16.8526 -11.2238 -9.50774 31.1728 -9.63836 25.8993 TIMING: 1519000 CPU: 4163.66, 0.00257451/step Wall: 4163.66, 0.00257451/step, 2.48941 hours remaining, 210.003906 MB of memory in use. ENERGY: 1519000 599.9272 1797.0550 1746.1377 92.8475 -212631.8218 18437.2614 0.0000 0.0000 34678.9684 -155279.6247 300.7540 -189958.5931 -155195.2573 298.7984 172.4223 208.4832 561295.2007 6.3465 6.3951 PRESSURE: 1520000 -85.255 -99.9877 -62.9429 -99.9883 8.32634 28.2467 -62.9434 28.2465 42.8793 GPRESSURE: 1520000 -38.0106 3.69037 -75.9243 -84.7101 19.7605 71.4053 -71.6085 2.97297 84.8888 PRESSAVG: 1520000 -12.2865 -9.28044 -5.24065 -9.28045 -2.21733 -1.6256 -5.24066 -1.62562 29.2009 GPRESSAVG: 1520000 -12.5583 -9.48043 -5.25144 -8.9745 -1.86558 -1.43955 -5.21021 -1.471 28.9928 TIMING: 1520000 CPU: 4166.25, 0.00258197/step Wall: 4166.25, 0.00258196/step, 2.4959 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: 1520000 605.6822 1766.3950 1720.4812 98.6489 -212328.9892 18289.3295 0.0000 0.0000 34488.7846 -155359.6679 299.1046 -189848.4524 -155263.7425 298.9071 -11.3498 22.2129 562028.8832 4.8990 4.8563 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 ============== 4170.4 LDB: ============== END OF LOAD BALANCING =============== 4170.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4170.4 LDB: ============= START OF LOAD BALANCING ============== 4170.66 LDB: Largest compute 5842 load 0.022246 is 18.7% of average load 0.119041 LDB: Average compute 0.001343 is 1.1% of average load 0.119041 LDB: TIME 4170.67 LOAD: AVG 0.119041 MAX 0.158692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 4170.67 LOAD: AVG 0.119041 MAX 0.158692 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: TIME 4170.67 LOAD: AVG 0.119041 MAX 0.158692 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4170.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4170.67 PRESSURE: 1521000 -261.447 -122.515 -186.406 -122.514 146.88 80.0632 -186.407 80.0631 -160.816 GPRESSURE: 1521000 -194.962 -80.9022 -230.034 -74.1503 180.954 127.224 -105.614 63.8126 -161.027 PRESSAVG: 1521000 9.59635 -7.77742 -34.0906 -7.7774 1.13364 3.74922 -34.0906 3.74927 -32.5417 GPRESSAVG: 1521000 9.75138 -7.86278 -33.7629 -8.0392 1.0358 3.26773 -34.2694 4.0696 -32.8005 TIMING: 1521000 CPU: 4168.97, 0.0027209/step Wall: 4168.97, 0.0027209/step, 2.62945 hours remaining, 210.375000 MB of memory in use. ENERGY: 1521000 613.5577 1767.0197 1750.0547 109.7409 -211925.8512 18130.5260 0.0000 0.0000 34470.4304 -155084.5217 298.9454 -189554.9522 -154987.8691 298.8726 -91.7944 -58.3449 562586.8943 -7.2706 -7.3378 PRESSURE: 1522000 156.107 46.3136 62.2257 46.3144 11.4106 49.0427 62.2251 49.0424 -100.639 GPRESSURE: 1522000 224.808 50.1988 77.5432 -10.3987 12.6303 152.062 16.1683 18.1578 -67.5922 PRESSAVG: 1522000 -27.8131 -5.23726 -4.14857 -5.23723 29.3015 -14.013 -4.1486 -14.013 2.4623 GPRESSAVG: 1522000 -27.8173 -5.21106 -4.76391 -5.04718 29.2593 -14.2285 -3.96596 -14.4022 2.66074 TIMING: 1522000 CPU: 4171.54, 0.00257746/step Wall: 4171.54, 0.00257746/step, 2.49012 hours remaining, 210.578125 MB of memory in use. ENERGY: 1522000 556.4800 1720.3719 1740.1727 105.4506 -212449.4177 18418.1557 0.0000 0.0000 34489.0925 -155419.6944 299.1073 -189908.7868 -155325.4049 299.2112 22.2931 56.6155 561230.6261 1.3169 1.3676 PRESSURE: 1523000 47.3718 25.8493 3.35141 25.8493 -115.679 -33.6724 3.35094 -33.6725 109.197 GPRESSURE: 1523000 63.2373 -19.1018 -37.6928 22.7167 -56.4834 -10.2383 -60.8209 0.551868 134.244 PRESSAVG: 1523000 -12.1115 -36.8838 -1.33844 -36.8838 23.3174 -10.0655 -1.33844 -10.0656 -10.1579 GPRESSAVG: 1523000 -11.8842 -36.408 -1.0545 -37.2071 23.1777 -9.50735 -1.64897 -9.80737 -9.91976 TIMING: 1523000 CPU: 4174.11, 0.00256911/step Wall: 4174.11, 0.00256911/step, 2.48133 hours remaining, 210.578125 MB of memory in use. ENERGY: 1523000 621.1621 1775.6980 1746.5610 105.9360 -212048.0581 18066.9878 0.0000 0.0000 34547.8840 -155183.8293 299.6172 -189731.7133 -155095.8340 299.3788 13.6299 46.9992 561290.8842 0.3493 0.4579 PRESSURE: 1524000 -112.855 -159.285 -114.761 -159.284 -101.911 150.517 -114.76 150.517 -112.097 GPRESSURE: 1524000 -41.9798 -84.2697 -137.962 -173.361 -87.5853 202.598 -121.45 60.2111 -93.8363 PRESSAVG: 1524000 1.4686 13.5333 -17.282 13.5333 1.4063 24.8535 -17.282 24.8535 -8.74732 GPRESSAVG: 1524000 1.61183 13.6685 -17.3874 13.4412 1.29094 24.3017 -16.7449 25.2018 -8.63309 TIMING: 1524000 CPU: 4176.68, 0.00257092/step Wall: 4176.68, 0.00257092/step, 2.48237 hours remaining, 210.578125 MB of memory in use. ENERGY: 1524000 565.3030 1779.5669 1763.9450 101.8002 -212507.1053 18255.6201 0.0000 0.0000 34609.7001 -155431.1702 300.1533 -190040.8702 -155334.2780 299.9834 -108.9544 -74.4671 562398.7131 -1.9575 -1.9101 LDB: ============= START OF LOAD BALANCING ============== 4180.71 LDB: ============== END OF LOAD BALANCING =============== 4180.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4180.72 LDB: ============= START OF LOAD BALANCING ============== 4180.98 LDB: Largest compute 5842 load 0.022272 is 18.7% of average load 0.119021 LDB: Average compute 0.001347 is 1.1% of average load 0.119021 LDB: TIME 4180.98 LOAD: AVG 0.119021 MAX 0.158067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.762 MB LDB: TIME 4180.98 LOAD: AVG 0.119021 MAX 0.158067 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: TIME 4180.98 LOAD: AVG 0.119021 MAX 0.158067 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4180.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4180.99 PRESSURE: 1525000 -41.8031 60.7043 -65.7776 60.7049 99.0232 -71.2651 -65.7776 -71.2653 68.7571 GPRESSURE: 1525000 26.9926 55.4724 -48.6349 129.308 119.543 0.132048 -73.8537 -79.118 78.0717 PRESSAVG: 1525000 7.6388 16.3526 -22.8616 16.3526 -15.1131 6.63571 -22.8617 6.63569 26.3977 GPRESSAVG: 1525000 7.65251 15.975 -22.9888 16.7478 -14.9402 6.41764 -23.6011 6.68926 26.3534 TIMING: 1525000 CPU: 4179.27, 0.00258971/step Wall: 4179.27, 0.00258971/step, 2.49979 hours remaining, 208.136719 MB of memory in use. ENERGY: 1525000 599.0359 1763.5741 1734.9904 102.1722 -212259.2593 18216.7337 0.0000 0.0000 34349.3846 -155493.3682 297.8957 -189842.7529 -155401.1245 298.9864 41.9924 74.8691 561254.1430 6.3078 6.3552 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 53.1086 -162.7 105.531 -162.7 -78.0066 -17.5075 105.532 -17.507 -144.025 GPRESSURE: 1526000 87.7583 -128.545 127.784 -142.956 -56.2921 -70.547 100.73 22.2877 -106.787 PRESSAVG: 1526000 14.1337 -17.5229 19.3642 -17.5229 2.63753 7.6944 19.3642 7.69437 3.53616 GPRESSAVG: 1526000 13.9381 -17.5741 19.0902 -17.6176 2.92969 7.83433 19.9017 7.32517 3.42859 TIMING: 1526000 CPU: 4181.86, 0.00258523/step Wall: 4181.86, 0.00258523/step, 2.49474 hours remaining, 208.136719 MB of memory in use. ENERGY: 1526000 605.3120 1753.0437 1745.4765 89.7463 -212920.3746 18387.0922 0.0000 0.0000 34382.2499 -155957.4540 298.1807 -190339.7040 -155862.9478 298.2368 -56.3076 -25.1070 561455.1320 6.7691 6.7655 PRESSURE: 1527000 -295.393 -47.6979 -0.804797 -47.6988 -208.662 -68.0479 -0.805693 -68.0467 -182.756 GPRESSURE: 1527000 -273.485 47.577 10.59 -88.8757 -165.616 47.1327 15.0644 -136.463 -149.8 PRESSAVG: 1527000 5.3548 52.0113 -3.63024 52.0113 -9.5141 -2.92056 -3.63023 -2.92061 4.07372 GPRESSAVG: 1527000 5.35498 52.2225 -3.33689 51.7354 -9.40183 -2.82847 -3.79015 -3.08012 3.97906 TIMING: 1527000 CPU: 4184.42, 0.00256302/step Wall: 4184.42, 0.00256302/step, 2.4726 hours remaining, 208.136719 MB of memory in use. ENERGY: 1527000 556.8236 1770.7695 1706.4003 104.4508 -212581.4903 18012.8642 0.0000 0.0000 34209.8015 -156220.3804 296.6851 -190430.1819 -156130.5357 297.1747 -228.9371 -196.3001 561826.1654 -0.0285 -0.0226 PRESSURE: 1528000 -190.713 22.3413 10.2333 22.3426 149.703 20.6976 10.2352 20.6986 188.759 GPRESSURE: 1528000 -146.657 133.856 42.3918 -11.3239 138.565 -58.4244 -31.6212 39.6368 255.694 PRESSAVG: 1528000 6.543 -4.03052 -28.7346 -4.03051 10.3273 -19.2433 -28.7347 -19.2433 -25.7008 GPRESSAVG: 1528000 6.63044 -3.58004 -29.3372 -4.31536 10.0846 -19.5038 -28.8572 -18.6118 -25.6044 TIMING: 1528000 CPU: 4186.99, 0.0025705/step Wall: 4186.99, 0.0025705/step, 2.4791 hours remaining, 208.136719 MB of memory in use. ENERGY: 1528000 610.0521 1850.5346 1758.9229 98.5753 -212818.3667 18460.4575 0.0000 0.0000 34261.4681 -155778.3563 297.1332 -190039.8244 -155686.5795 297.0590 49.2495 82.5340 561397.4199 -2.9435 -2.9631 LDB: ============= START OF LOAD BALANCING ============== 4191.03 LDB: ============== END OF LOAD BALANCING =============== 4191.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4191.03 LDB: ============= START OF LOAD BALANCING ============== 4191.29 LDB: Largest compute 5842 load 0.022653 is 19.0% of average load 0.119048 LDB: Average compute 0.001347 is 1.1% of average load 0.119048 LDB: TIME 4191.29 LOAD: AVG 0.119048 MAX 0.159583 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.707 MB LDB: TIME 4191.29 LOAD: AVG 0.119048 MAX 0.159583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: TIME 4191.29 LOAD: AVG 0.119048 MAX 0.159583 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.906 MB LDB: ============== END OF LOAD BALANCING =============== 4191.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4191.3 PRESSURE: 1529000 -157.329 47.4774 -75.4354 47.4779 -108.303 43.5444 -75.4359 43.5425 -125.884 GPRESSURE: 1529000 -105.188 39.2421 -161.553 137.73 -92.426 87.3075 -36.5993 47.9559 -101.057 PRESSAVG: 1529000 -35.3076 33.709 -18.8273 33.709 51.0177 -10.7631 -18.8273 -10.7631 -30.6428 GPRESSAVG: 1529000 -35.1041 33.3197 -18.635 33.8172 51.0631 -10.5154 -18.8201 -11.2964 -30.7439 TIMING: 1529000 CPU: 4189.59, 0.00259529/step Wall: 4189.59, 0.00259529/step, 2.50229 hours remaining, 208.851562 MB of memory in use. ENERGY: 1529000 588.9706 1770.4910 1736.5326 106.8442 -212054.2612 18004.9521 0.0000 0.0000 34418.0326 -155428.4382 298.4910 -189846.4708 -155334.8144 298.8694 -130.5055 -99.5573 561268.2384 -4.9776 -4.9283 PRESSURE: 1530000 49.7178 34.4917 176.577 34.4929 176.463 -100.893 176.577 -100.894 27.5551 GPRESSURE: 1530000 83.8228 17.8484 221.892 -6.75287 220.943 -68.8069 191.895 -199.015 38.1718 PRESSAVG: 1530000 -5.46247 -10.1551 -5.02325 -10.1551 -0.956006 -11.1616 -5.02326 -11.1616 11.9359 GPRESSAVG: 1530000 -5.70226 -10.3772 -5.45364 -10.1056 -0.798664 -11.0055 -4.62411 -11.0571 11.9224 TIMING: 1530000 CPU: 4192.17, 0.00258276/step Wall: 4192.17, 0.00258276/step, 2.48949 hours remaining, 208.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1530000 614.4617 1779.5060 1761.2955 109.7026 -212512.8063 18248.7607 0.0000 0.0000 34437.9672 -155561.1126 298.6639 -189999.0798 -155466.7025 299.0346 84.5788 114.3123 558881.6394 1.8391 1.8072 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 -177.066 180.882 98.9666 180.882 -129.787 -8.86438 98.9668 -8.86377 -197.84 GPRESSURE: 1531000 -51.7507 132.193 130.402 180.935 -116.562 8.5186 121.737 -41.9524 -235.923 PRESSAVG: 1531000 -0.230677 -36.0354 -3.13184 -36.0354 16.0418 -18.3122 -3.13186 -18.3121 1.41787 GPRESSAVG: 1531000 -0.156496 -35.7596 -2.71701 -35.5923 15.8692 -18.7363 -3.47711 -18.1525 1.49657 TIMING: 1531000 CPU: 4194.77, 0.00260058/step Wall: 4194.77, 0.00260058/step, 2.50595 hours remaining, 208.976562 MB of memory in use. ENERGY: 1531000 626.2192 1744.2539 1738.0941 97.4997 -212383.5532 17992.0974 0.0000 0.0000 34383.7912 -155801.5975 298.1941 -190185.3887 -155711.1486 298.2722 -168.2311 -134.7451 559544.7065 5.7430 5.7364 PRESSURE: 1532000 6.19705 71.8076 24.4144 71.8065 7.12876 186.072 24.415 186.072 -60.73 GPRESSURE: 1532000 50.6553 37.0922 2.428 69.5846 34.0149 105.046 80.0945 149.116 -13.8534 PRESSAVG: 1532000 -3.19723 -31.9772 15.4239 -31.9773 -22.1945 -16.9809 15.4239 -16.9809 26.4732 GPRESSAVG: 1532000 -3.35019 -32.1422 15.5418 -31.9226 -21.9891 -17.0462 15.4217 -16.5982 26.7019 TIMING: 1532000 CPU: 4197.36, 0.00258676/step Wall: 4197.36, 0.00258676/step, 2.49191 hours remaining, 208.976562 MB of memory in use. ENERGY: 1532000 599.9724 1722.6635 1733.9550 101.7804 -212421.7417 18119.8495 0.0000 0.0000 34569.6177 -155573.9034 299.8057 -190143.5210 -155480.7039 297.9032 -15.8014 23.6056 560418.0365 0.3605 0.4542 LDB: ============= START OF LOAD BALANCING ============== 4201.39 LDB: ============== END OF LOAD BALANCING =============== 4201.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4201.39 LDB: ============= START OF LOAD BALANCING ============== 4201.65 LDB: Largest compute 5842 load 0.022341 is 18.8% of average load 0.119053 LDB: Average compute 0.001345 is 1.1% of average load 0.119053 LDB: TIME 4201.65 LOAD: AVG 0.119053 MAX 0.159153 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 4201.66 LOAD: AVG 0.119053 MAX 0.159153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: TIME 4201.66 LOAD: AVG 0.119053 MAX 0.159153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4201.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4201.66 PRESSURE: 1533000 -50.4092 -47.915 -272.043 -47.9152 -19.7682 117.769 -272.042 117.768 -133.502 GPRESSURE: 1533000 -34.4197 -82.7707 -205.294 -1.48053 -3.53593 21.2695 -249.064 97.3217 -67.168 PRESSAVG: 1533000 -49.7014 8.56081 -11.4815 8.56084 14.7698 -0.522154 -11.4815 -0.522166 36.5096 GPRESSAVG: 1533000 -49.6095 8.27391 -11.4961 8.63277 14.7318 -0.636746 -11.2682 -0.535571 36.4582 TIMING: 1533000 CPU: 4199.95, 0.00259525/step Wall: 4199.95, 0.00259525/step, 2.49937 hours remaining, 208.980469 MB of memory in use. ENERGY: 1533000 594.6198 1746.2297 1738.8162 94.2952 -212333.4485 18134.9331 0.0000 0.0000 34529.2379 -155495.3165 299.4555 -190024.5544 -155401.2565 298.5653 -67.8931 -35.0412 562020.4536 0.5260 0.5268 PRESSURE: 1534000 -131.914 107.871 47.5315 107.872 329.104 30.0934 47.5306 30.0938 164.738 GPRESSURE: 1534000 -57.8973 85.6219 83.1907 60.0409 307.384 -17.5863 68.6806 20.8709 210.65 PRESSAVG: 1534000 -4.99255 -14.6349 7.11903 -14.635 -16.5004 24.052 7.11903 24.052 13.714 GPRESSAVG: 1534000 -4.77438 -14.5627 6.99367 -14.7669 -16.9593 24.8098 6.61025 22.9629 13.9788 TIMING: 1534000 CPU: 4202.53, 0.00257302/step Wall: 4202.53, 0.00257302/step, 2.47724 hours remaining, 209.179688 MB of memory in use. ENERGY: 1534000 602.9820 1827.0507 1750.2404 97.7933 -212771.8487 18387.8706 0.0000 0.0000 34673.9154 -155431.9961 300.7102 -190105.9116 -155336.4221 298.4095 120.6426 153.3788 560755.1029 -2.5930 -2.5850 PRESSURE: 1535000 -206.642 23.8011 -126.576 23.8015 -0.161361 140.214 -126.576 140.212 36.336 GPRESSURE: 1535000 -157.716 40.2953 -82.5678 107.933 -4.77244 60.6464 -116.285 167.451 77.9333 PRESSAVG: 1535000 -28.429 -23.914 -9.10058 -23.9139 -4.53012 -15.2635 -9.10056 -15.2635 46.3944 GPRESSAVG: 1535000 -28.4153 -23.86 -8.91718 -23.9806 -4.15161 -15.3611 -8.96682 -14.734 46.0264 TIMING: 1535000 CPU: 4205.1, 0.00257766/step Wall: 4205.1, 0.00257766/step, 2.48099 hours remaining, 209.179688 MB of memory in use. ENERGY: 1535000 600.9451 1802.5937 1752.1156 102.8148 -212260.9162 18323.8962 0.0000 0.0000 34465.5522 -155212.9986 298.9031 -189678.5508 -155123.2007 299.0952 -56.8226 -28.1852 562643.6384 4.4784 4.4865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1535000 WRITING VELOCITIES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1535000 WRITING COORDINATES TO RESTART FILE AT STEP 1535000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1536000 0.920712 98.0661 81.9573 98.0659 -76.7879 -43.0666 81.9584 -43.0675 139.294 GPRESSURE: 1536000 56.7931 25.716 139.779 167.576 -55.1714 -73.7767 -9.11496 -29.755 161.79 PRESSAVG: 1536000 -19.8433 11.1529 0.257086 11.153 -3.22702 -23.1245 0.257097 -23.1245 18.5512 GPRESSAVG: 1536000 -19.7469 11.292 0.212098 11.1025 -3.1895 -23.0235 0.389529 -22.9966 18.587 TIMING: 1536000 CPU: 4207.85, 0.00274502/step Wall: 4207.85, 0.00274502/step, 2.64132 hours remaining, 209.179688 MB of memory in use. ENERGY: 1536000 593.7678 1825.7683 1750.1167 96.3947 -212314.1990 18259.8098 0.0000 0.0000 34581.7644 -155206.5773 299.9110 -189788.3417 -155120.7635 299.9119 21.1424 54.4705 561183.8485 -1.5064 -1.4498 LDB: ============= START OF LOAD BALANCING ============== 4211.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4211.88 LDB: =============== DONE WITH MIGRATION ================ 4211.88 LDB: ============= START OF LOAD BALANCING ============== 4212.14 LDB: Largest compute 5842 load 0.022156 is 18.6% of average load 0.118974 LDB: Average compute 0.001343 is 1.1% of average load 0.118974 LDB: TIME 4212.14 LOAD: AVG 0.118974 MAX 0.158743 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.879 MB LDB: TIME 4212.14 LOAD: AVG 0.118974 MAX 0.158743 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.953 MB LDB: TIME 4212.14 LOAD: AVG 0.118974 MAX 0.158743 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4212.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4212.15 PRESSURE: 1537000 -220.178 -119.139 -4.04665 -119.138 -99.0393 -78.7301 -4.04603 -78.7299 -57.1765 GPRESSURE: 1537000 -162.522 -168.203 -26.7338 -54.9152 -44.566 -71.5444 -17.9528 -12.1751 -62.2046 PRESSAVG: 1537000 -10.0055 -9.39169 -7.14948 -9.39167 3.5003 -21.644 -7.14948 -21.644 9.77891 GPRESSAVG: 1537000 -10.0112 -9.6137 -7.18555 -9.30725 3.22443 -21.7905 -7.4952 -21.7313 10.1684 TIMING: 1537000 CPU: 4210.44, 0.00259153/step Wall: 4210.44, 0.00259153/step, 2.4929 hours remaining, 210.453125 MB of memory in use. ENERGY: 1537000 590.4438 1818.5773 1729.3554 104.9138 -212447.1206 18192.1391 0.0000 0.0000 34521.2082 -155490.4831 299.3858 -190011.6913 -155395.6581 299.1309 -125.4646 -89.7641 561055.7467 1.0912 1.1272 PRESSURE: 1538000 -9.89269 72.1408 -74.5862 72.1405 94.8581 -106.952 -74.5868 -106.952 -54.3306 GPRESSURE: 1538000 1.51962 130.68 -20.9755 104.247 120.501 -147.51 -104.632 -42.7469 7.28654 PRESSAVG: 1538000 -36.0936 27.0338 -19.3838 27.0338 25.6453 -11.8818 -19.3839 -11.8818 8.69636 GPRESSAVG: 1538000 -36.2726 26.8787 -19.4479 27.2553 25.7406 -11.6644 -19.134 -11.9937 8.68402 TIMING: 1538000 CPU: 4213.02, 0.00257585/step Wall: 4213.02, 0.00257585/step, 2.47711 hours remaining, 210.652344 MB of memory in use. ENERGY: 1538000 537.7174 1759.7136 1717.3319 99.9893 -212476.8161 18287.5179 0.0000 0.0000 34589.4917 -155485.0541 299.9780 -190074.5458 -155393.8386 299.2021 10.2116 43.1025 561482.6297 -0.5840 -0.6160 PRESSURE: 1539000 -115.436 -100.063 157.42 -100.062 -67.6828 -144.558 157.421 -144.558 -77.9066 GPRESSURE: 1539000 -116.57 -84.4737 133.34 -80.39 -58.2368 -101.894 139.425 -144.04 21.3834 PRESSAVG: 1539000 11.8319 19.6557 -15.2102 19.6556 5.33693 -4.73778 -15.2102 -4.73779 -7.74411 GPRESSAVG: 1539000 11.7568 19.9781 -15.1294 19.4089 5.48959 -4.63498 -15.3286 -5.08178 -7.67751 TIMING: 1539000 CPU: 4215.58, 0.00256419/step Wall: 4215.58, 0.00256419/step, 2.46518 hours remaining, 210.652344 MB of memory in use. ENERGY: 1539000 633.6658 1719.7733 1770.6207 103.2843 -212177.1954 18260.7454 0.0000 0.0000 34401.6019 -155287.5040 298.3485 -189689.1059 -155190.8641 299.0778 -87.0086 -51.1412 562025.0541 3.1416 3.1896 PRESSURE: 1540000 -56.9705 -26.0267 49.2718 -26.0269 31.6609 -35.6611 49.2726 -35.6606 102.1 GPRESSURE: 1540000 13.6058 -16.5291 3.82326 6.01287 27.3794 -66.0134 73.2617 -124.558 141.19 PRESSAVG: 1540000 -41.4122 15.5363 6.59103 15.5362 56.5549 -21.2133 6.59101 -21.2134 5.10637 GPRESSAVG: 1540000 -41.0698 15.5535 6.29491 15.733 56.4102 -21.4808 6.78696 -21.0076 5.04906 TIMING: 1540000 CPU: 4218.16, 0.0025766/step Wall: 4218.16, 0.0025766/step, 2.4764 hours remaining, 210.652344 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: 1540000 584.2225 1800.6177 1743.4489 101.0133 -212369.6702 18280.5099 0.0000 0.0000 34447.8601 -155411.9978 298.7497 -189859.8578 -155318.7499 299.7375 25.5968 60.7251 561389.6867 6.7497 6.7965 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1540000 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 LDB: ============= START OF LOAD BALANCING ============== 4222.21 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4222.21 LDB: =============== DONE WITH MIGRATION ================ 4222.21 LDB: ============= START OF LOAD BALANCING ============== 4222.47 LDB: Largest compute 5842 load 0.024489 is 20.6% of average load 0.119019 LDB: Average compute 0.001349 is 1.1% of average load 0.119019 LDB: TIME 4222.47 LOAD: AVG 0.119019 MAX 0.159669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.711 MB LDB: TIME 4222.47 LOAD: AVG 0.119019 MAX 0.159669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: TIME 4222.47 LOAD: AVG 0.119019 MAX 0.159669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.91 MB LDB: ============== END OF LOAD BALANCING =============== 4222.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4222.48 PRESSURE: 1541000 -7.0625 0.552847 79.5315 0.552556 144.734 14.7978 79.5315 14.7971 -128.99 GPRESSURE: 1541000 68.777 -27.3803 99.503 23.9846 139.347 -28.004 20.3265 -47.3786 -117.503 PRESSAVG: 1541000 -3.18612 3.52869 30.1678 3.52866 -3.39998 -38.6439 30.1677 -38.6439 -7.98485 GPRESSAVG: 1541000 -3.44918 3.60162 30.0481 3.11505 -3.21048 -38.5933 30.3544 -38.8383 -8.04693 TIMING: 1541000 CPU: 4220.78, 0.00261961/step Wall: 4220.78, 0.00261961/step, 2.51701 hours remaining, 207.882812 MB of memory in use. ENERGY: 1541000 624.8333 1778.0764 1717.8430 105.1617 -212495.7001 18405.4132 0.0000 0.0000 34511.2516 -155353.1210 299.2995 -189864.3726 -155259.7859 299.8901 2.8939 30.2070 562637.2066 -4.8570 -4.9022 PRESSURE: 1542000 128.33 4.98603 -53.1483 4.98506 -73.1622 2.0598 -53.1479 2.06093 -385.82 GPRESSURE: 1542000 90.3287 8.22071 -41.594 80.3273 -53.4226 -7.10864 -53.2602 47.7856 -261.266 PRESSAVG: 1542000 -5.18044 -8.46862 28.303 -8.46865 27.7218 22.3674 28.303 22.3674 -24.9983 GPRESSAVG: 1542000 -5.09099 -8.63852 28.5622 -7.93705 27.855 22.6478 28.1838 22.381 -25.0839 TIMING: 1542000 CPU: 4223.37, 0.00259079/step Wall: 4223.37, 0.00259079/step, 2.4886 hours remaining, 208.085938 MB of memory in use. ENERGY: 1542000 542.6465 1781.1476 1729.1856 95.3234 -211996.1804 18091.8716 0.0000 0.0000 34520.6704 -155235.3354 299.3812 -189756.0058 -155135.9791 299.4411 -110.2177 -74.7865 563050.5983 -0.8190 -0.7733 PRESSURE: 1543000 -28.4488 -134.371 -124.777 -134.37 -86.8084 184.731 -124.777 184.732 -181.571 GPRESSURE: 1543000 -41.985 -126.514 -184.723 -59.9609 -59.469 232.96 -86.4724 67.6515 -110.517 PRESSAVG: 1543000 9.246 -34.6873 -29.4095 -34.6872 -13.4921 23.5311 -29.4095 23.531 20.708 GPRESSAVG: 1543000 9.29924 -34.6358 -29.5792 -34.5894 -13.5754 23.2319 -29.206 23.4204 20.7365 TIMING: 1543000 CPU: 4225.96, 0.00259089/step Wall: 4225.96, 0.00259089/step, 2.48797 hours remaining, 208.085938 MB of memory in use. ENERGY: 1543000 613.9886 1774.2724 1748.1109 101.3118 -212141.6781 18143.7917 0.0000 0.0000 34621.5769 -155138.6258 300.2563 -189760.2027 -155042.8376 299.5657 -98.9427 -70.6569 561228.6121 5.4873 5.4868 PRESSURE: 1544000 -117.144 -59.7624 159.217 -59.7633 -435.556 153.244 159.217 153.243 -265.424 GPRESSURE: 1544000 -99.7422 -97.3116 121.869 9.98631 -414.929 90.7418 123.097 146.457 -194.24 PRESSAVG: 1544000 14.3343 15.7837 6.24354 15.7838 -22.3053 50.8323 6.24356 50.8323 13.1621 GPRESSAVG: 1544000 13.9583 16.0489 6.45384 15.7888 -22.2236 50.4256 5.72418 50.9716 13.3736 TIMING: 1544000 CPU: 4228.54, 0.00258538/step Wall: 4228.54, 0.00258538/step, 2.48197 hours remaining, 208.085938 MB of memory in use. ENERGY: 1544000 614.9545 1789.2516 1732.5144 92.0099 -211851.1492 17763.6442 0.0000 0.0000 34484.4364 -155374.3382 299.0669 -189858.7746 -155274.5741 299.2593 -272.7078 -236.3038 562795.6238 1.7303 1.7027 LDB: ============= START OF LOAD BALANCING ============== 4232.58 LDB: ============== END OF LOAD BALANCING =============== 4232.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4232.58 LDB: ============= START OF LOAD BALANCING ============== 4232.84 LDB: Largest compute 5842 load 0.023528 is 19.8% of average load 0.119076 LDB: Average compute 0.001345 is 1.1% of average load 0.119076 LDB: TIME 4232.84 LOAD: AVG 0.119076 MAX 0.160781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.941 MB LDB: TIME 4232.84 LOAD: AVG 0.119076 MAX 0.160781 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: TIME 4232.84 LOAD: AVG 0.119076 MAX 0.160781 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.965 MB LDB: ============== END OF LOAD BALANCING =============== 4232.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4232.85 PRESSURE: 1545000 -61.6411 74.6903 -47.4075 74.6892 152.843 145.948 -47.4079 145.949 101.873 GPRESSURE: 1545000 1.18191 112.069 14.4858 60.0514 171.591 142.322 -45.7412 64.0871 122.283 PRESSAVG: 1545000 -9.90643 7.78881 21.8954 7.78882 -6.99112 5.31773 21.8954 5.31771 14.1395 GPRESSAVG: 1545000 -9.68941 7.89663 22.3579 7.5591 -7.1528 5.7775 22.084 5.08723 14.1655 TIMING: 1545000 CPU: 4231.14, 0.00259886/step Wall: 4231.14, 0.00259886/step, 2.49419 hours remaining, 209.621094 MB of memory in use. ENERGY: 1545000 600.9916 1856.4309 1746.5883 93.0438 -212450.8071 18319.3449 0.0000 0.0000 34431.3254 -155403.0822 298.6063 -189834.4075 -155314.2654 299.7170 64.3582 98.3518 560941.8021 -0.9193 -0.8922 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1545000 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: 1546000 -29.7973 -82.3594 -71.8589 -82.36 -122.05 -87.3682 -71.8585 -87.3682 -252.941 GPRESSURE: 1546000 -5.93472 -16.4925 -105.287 -85.199 -64.9511 -62.092 -14.2004 -112.276 -238.622 PRESSAVG: 1546000 32.0979 -11.6001 4.66275 -11.6001 -0.458982 -26.7719 4.66279 -26.7719 -15.1624 GPRESSAVG: 1546000 32.3307 -11.3169 3.79145 -11.9132 -0.483327 -26.8805 4.31604 -26.763 -15.2793 TIMING: 1546000 CPU: 4233.75, 0.00260467/step Wall: 4233.75, 0.00260467/step, 2.49903 hours remaining, 209.621094 MB of memory in use. ENERGY: 1546000 594.1152 1833.4355 1749.6550 92.0684 -212322.5100 18108.0015 0.0000 0.0000 34251.0823 -155694.1521 297.0431 -189945.2344 -155600.3483 298.8240 -134.9295 -103.1691 562979.1249 5.4922 5.5227 PRESSURE: 1547000 -20.0994 -95.9532 39.483 -95.9537 8.69501 -26.9584 39.4828 -26.9584 -162.727 GPRESSURE: 1547000 7.61191 -83.1222 72.4439 -28.5332 17.6366 -41.9671 -15.7808 -69.6677 -97.7629 PRESSAVG: 1547000 16.764 -25.9074 15.3309 -25.9074 20.1537 -26.2751 15.331 -26.2751 -44.082 GPRESSAVG: 1547000 16.9992 -25.9541 15.6722 -25.6254 20.0358 -25.9682 15.4698 -26.175 -44.1782 TIMING: 1547000 CPU: 4236.34, 0.00259415/step Wall: 4236.34, 0.00259415/step, 2.48823 hours remaining, 209.621094 MB of memory in use. ENERGY: 1547000 617.9119 1781.5075 1750.9184 100.2635 -212618.9184 18336.3334 0.0000 0.0000 34338.5166 -155693.4672 297.8014 -190031.9838 -155602.1821 298.0988 -58.0438 -24.1715 562694.9152 -2.3881 -2.3811 PRESSURE: 1548000 33.9222 -13.0752 -40.6642 -13.0752 126.597 0.165515 -40.6643 0.165908 79.478 GPRESSURE: 1548000 117.272 96.7758 27.7445 11.7009 135.086 -23.2024 -56.557 -29.0886 93.7348 PRESSAVG: 1548000 13.0116 -5.80173 -16.1114 -5.80175 -1.28484 -5.14458 -16.1114 -5.14463 8.91005 GPRESSAVG: 1548000 12.607 -6.02863 -15.8967 -5.88238 -0.992924 -5.6592 -16.236 -4.70605 8.81535 TIMING: 1548000 CPU: 4238.93, 0.00258407/step Wall: 4238.93, 0.00258407/step, 2.47784 hours remaining, 209.621094 MB of memory in use. ENERGY: 1548000 610.8427 1809.3712 1734.5883 92.2543 -212617.6339 18407.7283 0.0000 0.0000 34342.5572 -155620.2918 297.8365 -189962.8491 -155532.0110 298.3925 79.9990 115.3642 560876.3217 6.8789 6.8098 LDB: ============= START OF LOAD BALANCING ============== 4242.95 LDB: ============== END OF LOAD BALANCING =============== 4242.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4242.96 LDB: ============= START OF LOAD BALANCING ============== 4243.21 LDB: Largest compute 5843 load 0.022006 is 18.5% of average load 0.119111 LDB: Average compute 0.001343 is 1.1% of average load 0.119111 LDB: TIME 4243.22 LOAD: AVG 0.119111 MAX 0.159461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 4243.22 LOAD: AVG 0.119111 MAX 0.159461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 4243.22 LOAD: AVG 0.119111 MAX 0.159461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: ============== END OF LOAD BALANCING =============== 4243.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4243.22 PRESSURE: 1549000 49.4125 115.886 15.7488 115.886 35.4562 15.104 15.7504 15.1045 -128.139 GPRESSURE: 1549000 81.7993 -69.2265 -44.5587 235.912 74.7002 -5.64724 97.5326 -12.4712 -96.2094 PRESSAVG: 1549000 -22.5756 -8.13432 9.55453 -8.13431 -6.85126 -34.1876 9.55454 -34.1876 31.4347 GPRESSAVG: 1549000 -22.4494 -8.03972 9.3576 -8.01586 -6.64854 -33.6851 9.66124 -34.3031 31.2087 TIMING: 1549000 CPU: 4241.52, 0.00259238/step Wall: 4241.52, 0.00259238/step, 2.48509 hours remaining, 209.167969 MB of memory in use. ENERGY: 1549000 618.2804 1791.1365 1755.5305 98.5599 -212486.6869 18429.9700 0.0000 0.0000 34274.3880 -155518.8216 297.2453 -189793.2096 -155434.3854 298.3698 -14.4234 20.0967 562703.7011 0.6693 0.7036 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1550000 WRITING COORDINATES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1550000 -68.9987 -102.623 13.9151 -102.623 55.2391 -113.608 13.9154 -113.607 -54.9831 GPRESSURE: 1550000 -110.453 -69.8146 -10.7946 -106.611 114.213 -94.3338 65.0122 -41.1842 10.6706 PRESSAVG: 1550000 1.14975 -11.3114 15.6879 -11.3115 -13.4346 -30.8002 15.688 -30.8003 16.8871 GPRESSAVG: 1550000 1.08734 -10.9719 15.5965 -11.4526 -13.6172 -30.9164 15.5268 -30.7041 17.2313 TIMING: 1550000 CPU: 4244.15, 0.00263373/step Wall: 4244.15, 0.00263373/step, 2.52399 hours remaining, 209.238281 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: 1550000 594.2623 1763.9084 1727.5570 89.4464 -212532.4101 18359.3969 0.0000 0.0000 34551.6367 -155446.2024 299.6497 -189997.8391 -155352.8988 298.8588 -22.9142 4.8100 563145.0366 1.5341 1.5672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1550000 WRITING VELOCITIES TO RESTART FILE AT STEP 1550000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1551000 -54.2969 27.7359 64.0621 27.7366 -97.8379 -73.7372 64.0607 -73.7385 -170.007 GPRESSURE: 1551000 -31.1971 19.2806 -26.941 30.2544 -116.338 -50.321 172.428 -128.486 -87.026 PRESSAVG: 1551000 -7.96378 9.90284 -22.8413 9.90283 6.85754 -32.53 -22.8413 -32.53 4.88872 GPRESSAVG: 1551000 -7.85223 9.3448 -22.9418 10.2651 7.01738 -32.5528 -22.7962 -32.802 4.74421 TIMING: 1551000 CPU: 4246.73, 0.00257947/step Wall: 4246.73, 0.00257947/step, 2.47128 hours remaining, 209.238281 MB of memory in use. ENERGY: 1551000 630.5014 1834.7057 1741.7285 110.1196 -212606.4178 18319.5614 0.0000 0.0000 34591.8002 -155378.0011 299.9980 -189969.8013 -155286.3284 298.7024 -107.3806 -78.1869 561431.5874 1.2608 1.3031 PRESSURE: 1552000 -92.954 128.542 -44.3005 128.543 -66.6308 -96.7033 -44.3015 -96.7037 78.973 GPRESSURE: 1552000 -70.815 136.929 -36.2761 72.9001 -33.1096 -59.6364 -71.4826 -178.605 126.151 PRESSAVG: 1552000 -0.0667086 5.54847 -1.8483 5.54844 -4.33816 -5.20079 -1.84834 -5.20073 -12.2296 GPRESSAVG: 1552000 0.323311 5.90712 -2.22701 5.30053 -4.44217 -5.20934 -1.67754 -5.14115 -12.4389 TIMING: 1552000 CPU: 4249.31, 0.00258091/step Wall: 4249.31, 0.00258091/step, 2.47194 hours remaining, 209.238281 MB of memory in use. ENERGY: 1552000 620.2780 1810.8626 1749.1095 101.8990 -212635.0541 18530.4715 0.0000 0.0000 34566.0316 -155256.4019 299.7746 -189822.4335 -155158.8995 299.5026 -26.8706 7.4089 563575.3882 -5.5448 -5.5193 LDB: ============= START OF LOAD BALANCING ============== 4253.34 LDB: ============== END OF LOAD BALANCING =============== 4253.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4253.35 LDB: ============= START OF LOAD BALANCING ============== 4253.6 LDB: Largest compute 5842 load 0.024284 is 20.4% of average load 0.119039 LDB: Average compute 0.001345 is 1.1% of average load 0.119039 LDB: TIME 4253.61 LOAD: AVG 0.119039 MAX 0.15892 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.141 MB LDB: TIME 4253.61 LOAD: AVG 0.119039 MAX 0.15892 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: TIME 4253.61 LOAD: AVG 0.119039 MAX 0.15892 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.344 MB LDB: ============== END OF LOAD BALANCING =============== 4253.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4253.62 PRESSURE: 1553000 86.8069 -50.6945 193.458 -50.6943 -147.445 134.927 193.457 134.928 193.09 GPRESSURE: 1553000 99.8796 -128.129 218.282 -16.3955 -131.234 144.299 137.24 138.473 274.569 PRESSAVG: 1553000 0.590309 -27.9807 -3.73437 -27.9807 -9.46511 -8.76987 -3.73436 -8.76988 1.78188 GPRESSAVG: 1553000 0.369821 -28.4265 -3.08662 -27.8313 -9.12444 -9.1774 -3.72967 -8.54479 1.63913 TIMING: 1553000 CPU: 4251.91, 0.0026019/step Wall: 4251.91, 0.0026019/step, 2.49132 hours remaining, 208.597656 MB of memory in use. ENERGY: 1553000 594.4832 1808.8695 1742.5859 92.8744 -212495.6597 18350.4215 0.0000 0.0000 34709.8064 -155196.6187 301.0214 -189906.4251 -155097.0458 299.3177 44.1506 81.0715 561053.5525 -2.3643 -2.3718 PRESSURE: 1554000 -215.396 -9.27221 115.923 -9.27331 116.95 20.8096 115.924 20.8086 -34.2707 GPRESSURE: 1554000 -180.956 -29.0837 194.307 28.6162 162.718 113.808 49.1484 -32.4085 -24.9308 PRESSAVG: 1554000 -14.1642 -21.0924 8.58804 -21.0925 0.841357 -1.70016 8.58809 -1.70017 7.99552 GPRESSAVG: 1554000 -14.1194 -20.6641 8.1152 -21.5502 0.458141 -1.69586 8.50782 -1.64938 8.09179 TIMING: 1554000 CPU: 4254.51, 0.00259604/step Wall: 4254.51, 0.00259604/step, 2.48498 hours remaining, 208.800781 MB of memory in use. ENERGY: 1554000 636.6920 1792.8296 1751.7570 104.4459 -212062.3641 17987.8248 0.0000 0.0000 34626.7127 -155162.1020 300.3008 -189788.8148 -155071.6650 299.9312 -44.2388 -14.3897 560898.9529 -1.7758 -1.8565 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1555000 WRITING COORDINATES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1555000 11.0356 -171.341 -92.1048 -171.341 -271.072 -8.80897 -92.1044 -8.80892 -224.332 GPRESSURE: 1555000 8.11508 -280.233 -115.648 -79.2979 -226.464 -92.8057 -61.3412 -15.0325 -177.813 PRESSAVG: 1555000 0.460869 2.81611 -18.8656 2.81611 0.684906 -13.8209 -18.8656 -13.8209 -4.23376 GPRESSAVG: 1555000 0.445965 2.46992 -18.9195 3.34716 0.954219 -13.7418 -19.1202 -13.6743 -4.34393 TIMING: 1555000 CPU: 4259.04, 0.0045307/step Wall: 4259.04, 0.0045307/step, 4.33563 hours remaining, 208.800781 MB of memory in use. ENERGY: 1555000 587.3179 1788.1025 1768.1041 90.5465 -212031.9392 17979.4971 0.0000 0.0000 34760.9490 -155057.4222 301.4650 -189818.3712 -154970.3266 299.9304 -161.4563 -132.0541 562162.2770 -1.0293 -0.9812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1555000 PRESSURE: 1556000 -241.259 2.96334 166.125 2.96387 -271.738 -146.997 166.126 -146.996 -158.412 GPRESSURE: 1556000 -187.988 21.7244 178.084 -38.4007 -250.411 -91.8467 210.46 -48.6096 -139.921 PRESSAVG: 1556000 5.15744 -4.58573 -1.38418 -4.58571 -12.5546 -16.6722 -1.38415 -16.6722 8.15725 GPRESSAVG: 1556000 5.11851 -4.21822 -1.24596 -5.10657 -12.6044 -16.6277 -1.14411 -16.4811 8.30196 TIMING: 1556000 CPU: 4261.64, 0.00259516/step Wall: 4261.64, 0.00259516/step, 2.4827 hours remaining, 208.800781 MB of memory in use. ENERGY: 1556000 625.0662 1802.9957 1736.8189 106.4388 -211750.1377 18018.7547 0.0000 0.0000 34433.4113 -155026.6521 298.6244 -189460.0634 -154931.9932 299.8783 -223.8028 -192.7732 561893.7883 0.2534 0.2720 LDB: ============= START OF LOAD BALANCING ============== 4265.67 LDB: ============== END OF LOAD BALANCING =============== 4265.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4265.67 LDB: ============= START OF LOAD BALANCING ============== 4265.93 LDB: Largest compute 5842 load 0.023425 is 19.7% of average load 0.119018 LDB: Average compute 0.001347 is 1.1% of average load 0.119018 LDB: TIME 4265.93 LOAD: AVG 0.119018 MAX 0.159499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 4265.93 LOAD: AVG 0.119018 MAX 0.159499 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 4265.93 LOAD: AVG 0.119018 MAX 0.159499 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: ============== END OF LOAD BALANCING =============== 4265.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4265.94 PRESSURE: 1557000 -103.539 -109.596 67.9693 -109.596 -190.666 21.9594 67.9711 21.9582 -68.7487 GPRESSURE: 1557000 -96.7909 -132.245 53.0517 -45.2492 -178.83 56.2234 89.1773 1.31084 27.222 PRESSAVG: 1557000 23.9634 -14.5988 2.07416 -14.5988 -31.4158 3.03797 2.07419 3.03798 -6.62218 GPRESSAVG: 1557000 24.141 -14.5583 2.47669 -14.5635 -31.5552 3.4188 1.78087 2.45356 -6.9051 TIMING: 1557000 CPU: 4264.24, 0.00260211/step Wall: 4264.24, 0.00260211/step, 2.48862 hours remaining, 208.851562 MB of memory in use. ENERGY: 1557000 622.0272 1849.9385 1736.1192 107.2598 -212434.4988 18201.4907 0.0000 0.0000 34728.8020 -155188.8613 301.1862 -189917.6633 -155092.3016 300.8084 -120.9844 -82.7997 561311.3496 -4.6915 -4.7731 PRESSURE: 1558000 -281.946 -29.5486 140.786 -29.5481 -52.8258 -40.0215 140.786 -40.0211 1.79354 GPRESSURE: 1558000 -171.52 -56.2641 154.997 -61.0581 -70.8556 14.0864 131.387 -60.4269 3.00966 PRESSAVG: 1558000 -14.8929 -23.5287 30.7998 -23.5287 4.38117 -15.5242 30.7998 -15.5242 10.2587 GPRESSAVG: 1558000 -15.3955 -23.4114 30.406 -23.4235 4.56938 -15.7564 31.0887 -15.4324 10.5146 TIMING: 1558000 CPU: 4266.82, 0.00258211/step Wall: 4266.82, 0.00258211/step, 2.46879 hours remaining, 209.054688 MB of memory in use. ENERGY: 1558000 596.6587 1769.8234 1749.8697 102.4396 -212247.4752 18183.5623 0.0000 0.0000 34735.6330 -155109.4885 301.2454 -189845.1215 -155016.8142 300.1169 -110.9927 -79.7888 564150.1980 -0.0844 -0.1038 PRESSURE: 1559000 -128.445 -38.4104 65.0113 -38.4109 -149.681 40.2932 65.011 40.2938 -65.424 GPRESSURE: 1559000 -122.198 0.467587 21.5194 -90.7927 -83.6738 -21.0755 74.7052 76.5641 -27.358 PRESSAVG: 1559000 25.1847 8.101 -6.02952 8.10104 -7.6846 5.55113 -6.02955 5.55117 -5.51086 GPRESSAVG: 1559000 25.6984 7.89129 -6.08078 8.193 -7.85953 5.49237 -6.46247 5.93612 -5.57222 TIMING: 1559000 CPU: 4269.41, 0.00259149/step Wall: 4269.41, 0.00259149/step, 2.47703 hours remaining, 209.054688 MB of memory in use. ENERGY: 1559000 602.5022 1770.3242 1751.9018 94.5000 -212234.3067 17983.1473 0.0000 0.0000 34604.4682 -155427.4630 300.1079 -190031.9312 -155336.5827 299.7607 -114.5167 -77.7434 561699.5253 3.9964 4.0889 WRITING VELOCITIES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1560000 WRITING COORDINATES TO RESTART FILE AT STEP 1560000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1560000 -136.561 -50.1632 -110.591 -50.1638 -61.2428 -114.48 -110.592 -114.48 -41.8724 GPRESSURE: 1560000 -119.474 -45.5961 -37.8774 -77.0589 -23.2522 -84.4062 -164.265 -116.132 -0.107988 PRESSAVG: 1560000 -32.4464 17.0565 27.1374 17.0565 24.8628 -33.9725 27.1373 -33.9725 14.296 GPRESSAVG: 1560000 -32.7596 16.823 27.4727 17.3481 24.825 -33.196 27.1765 -34.6924 14.6003 TIMING: 1560000 CPU: 4272.07, 0.00265407/step Wall: 4272.07, 0.00265407/step, 2.53611 hours remaining, 209.054688 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: 1560000 614.8080 1764.0162 1767.2735 107.1764 -212405.9948 18158.0707 0.0000 0.0000 34543.0914 -155451.5587 299.5756 -189994.6501 -155353.0218 299.0769 -79.8920 -47.6113 561441.2430 2.2375 2.2219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1560000 LDB: ============= START OF LOAD BALANCING ============== 4276.11 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4276.11 LDB: =============== DONE WITH MIGRATION ================ 4276.11 LDB: ============= START OF LOAD BALANCING ============== 4276.37 LDB: Largest compute 5842 load 0.023540 is 19.8% of average load 0.119014 LDB: Average compute 0.001344 is 1.1% of average load 0.119014 LDB: TIME 4276.37 LOAD: AVG 0.119014 MAX 0.158418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 4276.37 LOAD: AVG 0.119014 MAX 0.158418 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: TIME 4276.37 LOAD: AVG 0.119014 MAX 0.158418 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4276.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4276.38 PRESSURE: 1561000 -157.642 -5.47576 -40.5802 -5.47631 -52.1561 44.8955 -40.5799 44.8959 60.0254 GPRESSURE: 1561000 -132.843 80.46 -78.153 -127.933 9.90189 5.9725 -29.4473 20.1266 70.3038 PRESSAVG: 1561000 -35.3837 2.65763 0.596306 2.6576 -11.8378 9.03501 0.596327 9.03502 51.53 GPRESSAVG: 1561000 -35.3187 2.69334 0.630607 2.70783 -11.683 9.03622 0.563364 9.19473 51.2649 TIMING: 1561000 CPU: 4274.68, 0.00261284/step Wall: 4274.68, 0.00261284/step, 2.49599 hours remaining, 208.597656 MB of memory in use. ENERGY: 1561000 597.9150 1791.5494 1767.5259 102.9474 -212536.0366 18306.6289 0.0000 0.0000 34521.8585 -155447.6115 299.3915 -189969.4700 -155353.8527 299.5058 -49.9244 -17.5459 562029.7266 1.4362 1.4211 PRESSURE: 1562000 -385.581 -42.5251 58.9889 -42.5253 -162.202 28.0061 58.9882 28.005 -29.7695 GPRESSURE: 1562000 -352.764 -38.4245 27.493 18.5549 -68.1449 -0.657706 70.1729 120.272 -46.7298 PRESSAVG: 1562000 -21.4032 -20.5075 5.05854 -20.5075 -0.830005 3.93522 5.05856 3.93521 14.5053 GPRESSAVG: 1562000 -21.3373 -20.4273 5.05418 -20.339 -0.746286 3.48636 4.93905 4.71396 14.3672 TIMING: 1562000 CPU: 4277.27, 0.002587/step Wall: 4277.27, 0.002587/step, 2.47058 hours remaining, 208.800781 MB of memory in use. ENERGY: 1562000 601.2802 1741.4436 1768.7715 104.3246 -212001.6864 17767.4839 0.0000 0.0000 34647.7255 -155370.6572 300.4830 -190018.3827 -155272.8460 298.9025 -192.5173 -155.8795 561348.1905 -2.5760 -2.5721 PRESSURE: 1563000 60.4598 -38.7285 -43.251 -38.7279 -13.7697 126.019 -43.2515 126.02 48.8797 GPRESSURE: 1563000 57.8557 -132.903 -64.4188 56.2697 8.76064 86.0793 -68.8386 75.554 124.335 PRESSAVG: 1563000 14.5683 -4.49905 3.39814 -4.49907 36.5653 -26.1997 3.39817 -26.1997 -49.1104 GPRESSAVG: 1563000 14.7414 -4.56757 3.47962 -3.947 36.1614 -26.2104 2.93493 -26.2703 -48.9254 TIMING: 1563000 CPU: 4279.84, 0.0025769/step Wall: 4279.84, 0.0025769/step, 2.46022 hours remaining, 208.800781 MB of memory in use. ENERGY: 1563000 597.9025 1822.5702 1759.0355 110.9150 -212677.5087 18450.8649 0.0000 0.0000 34261.7664 -155674.4543 297.1358 -189936.2207 -155585.1293 298.8751 31.8566 63.6503 563090.3528 0.6744 0.6591 PRESSURE: 1564000 -54.2497 51.7513 61.4172 51.7503 43.5614 169.747 61.4173 169.746 286.054 GPRESSURE: 1564000 -16.6112 119.499 79.2428 -19.0005 75.5152 120.532 -37.2385 177.279 318.293 PRESSAVG: 1564000 26.5344 13.6798 -5.2333 13.6799 -30.9293 7.2377 -5.2333 7.23768 -14.9724 GPRESSAVG: 1564000 26.4417 13.5575 -5.08878 13.4436 -30.9056 7.45137 -5.04995 7.24776 -14.7899 TIMING: 1564000 CPU: 4282.42, 0.00257978/step Wall: 4282.42, 0.00257978/step, 2.46226 hours remaining, 208.800781 MB of memory in use. ENERGY: 1564000 558.9141 1767.2168 1753.6911 95.4643 -212635.1263 18371.3077 0.0000 0.0000 34428.3862 -155660.1461 298.5808 -190088.5323 -155562.1668 298.1301 91.7887 125.7324 561343.3021 -6.4558 -6.4179 LDB: ============= START OF LOAD BALANCING ============== 4286.45 LDB: ============== END OF LOAD BALANCING =============== 4286.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4286.46 LDB: ============= START OF LOAD BALANCING ============== 4286.71 LDB: Largest compute 5842 load 0.023326 is 19.6% of average load 0.119055 LDB: Average compute 0.001339 is 1.1% of average load 0.119055 LDB: TIME 4286.72 LOAD: AVG 0.119055 MAX 0.157852 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.262 MB LDB: TIME 4286.72 LOAD: AVG 0.119055 MAX 0.157852 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: TIME 4286.72 LOAD: AVG 0.119055 MAX 0.157852 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: ============== END OF LOAD BALANCING =============== 4286.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4286.73 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1565000 WRITING COORDINATES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1565000 -254.093 -51.5991 14.0894 -51.5992 -35.3174 63.3173 14.0897 63.3177 -258.212 GPRESSURE: 1565000 -249.491 -46.3915 30.5395 -34.6722 -7.97187 86.1354 -64.9839 20.1358 -187.15 PRESSAVG: 1565000 -19.5344 -1.2588 -14.9231 -1.25879 3.64378 -11.5706 -14.9231 -11.5706 24.049 GPRESSAVG: 1565000 -19.5988 -0.975187 -15.1873 -1.49115 3.92585 -11.6337 -14.9632 -11.5351 23.8928 TIMING: 1565000 CPU: 4285.08, 0.00265339/step Wall: 4285.08, 0.00265339/step, 2.53178 hours remaining, 210.718750 MB of memory in use. ENERGY: 1565000 613.2830 1785.8968 1767.7842 106.6316 -212418.3296 18169.7051 0.0000 0.0000 34291.2465 -155683.7824 297.3915 -189975.0289 -155592.8206 297.6511 -182.5408 -148.2045 562859.0787 2.7195 2.7400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1565000 WRITING VELOCITIES TO RESTART FILE AT STEP 1565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1566000 48.1379 37.6246 -114.815 37.625 -213.356 -205.898 -114.816 -205.9 37.5921 GPRESSURE: 1566000 17.9642 13.3574 -130.196 84.0763 -167.137 -189.598 -47.6868 -236.333 117.455 PRESSAVG: 1566000 5.99252 5.95032 11.002 5.95035 -10.7657 4.6536 11.002 4.65364 -4.86755 GPRESSAVG: 1566000 5.75629 5.53893 11.0668 6.11797 -10.6801 4.66728 10.9085 4.34997 -4.66529 TIMING: 1566000 CPU: 4287.67, 0.00259379/step Wall: 4287.67, 0.00259379/step, 2.47419 hours remaining, 210.718750 MB of memory in use. ENERGY: 1566000 628.3414 1821.9041 1724.9105 97.4312 -212077.4542 18037.7900 0.0000 0.0000 34558.5790 -155208.4979 299.7099 -189767.0769 -155111.1639 298.8324 -42.5421 -10.5727 561187.0894 -3.2136 -3.1964 PRESSURE: 1567000 -21.4598 -41.8286 11.3853 -41.8274 114.88 55.8335 11.3843 55.8327 221.418 GPRESSURE: 1567000 93.2479 -28.3048 5.78407 -0.579663 127.073 69.5476 -19.4123 96.5803 193.329 PRESSAVG: 1567000 -7.96263 -0.49927 3.02165 -0.499258 5.3665 6.57271 3.02162 6.57273 14.4351 GPRESSAVG: 1567000 -7.73241 -0.246293 2.86749 -0.483371 5.0988 6.3913 2.68623 6.62885 14.3656 TIMING: 1567000 CPU: 4290.25, 0.00258462/step Wall: 4290.25, 0.00258462/step, 2.46473 hours remaining, 210.718750 MB of memory in use. ENERGY: 1567000 602.2792 1761.9564 1756.5348 99.9825 -212429.1042 18429.7296 0.0000 0.0000 34544.0111 -155234.6105 299.5836 -189778.6216 -155149.2382 299.1324 104.9459 137.8833 560873.1102 3.9463 3.9107 PRESSURE: 1568000 -9.70473 -18.2796 75.9302 -18.2792 -29.1858 19.7023 75.929 19.7028 -310.469 GPRESSURE: 1568000 16.7939 -34.3986 74.6243 -8.65787 7.86021 -47.0651 143.565 98.0429 -282.639 PRESSAVG: 1568000 29.9378 3.24859 21.099 3.2486 12.8695 14.6068 21.099 14.6068 -43.5983 GPRESSAVG: 1568000 29.8468 3.09614 21.2877 3.53728 13.0307 14.7274 22.0572 14.3643 -43.6822 TIMING: 1568000 CPU: 4292.84, 0.00258677/step Wall: 4292.84, 0.00258677/step, 2.46605 hours remaining, 210.718750 MB of memory in use. ENERGY: 1568000 631.8838 1768.4932 1731.3618 100.4439 -212104.5244 18127.2884 0.0000 0.0000 34556.8114 -155188.2419 299.6946 -189745.0533 -155093.9640 299.6508 -116.4532 -85.9948 562680.2492 -0.2636 -0.2682 LDB: ============= START OF LOAD BALANCING ============== 4296.87 LDB: ============== END OF LOAD BALANCING =============== 4296.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4296.87 LDB: ============= START OF LOAD BALANCING ============== 4297.13 LDB: Largest compute 5842 load 0.024104 is 20.3% of average load 0.118991 LDB: Average compute 0.001347 is 1.1% of average load 0.118991 LDB: TIME 4297.14 LOAD: AVG 0.118991 MAX 0.158059 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.805 MB LDB: TIME 4297.14 LOAD: AVG 0.118991 MAX 0.158059 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: TIME 4297.14 LOAD: AVG 0.118991 MAX 0.158059 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: ============== END OF LOAD BALANCING =============== 4297.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4297.14 PRESSURE: 1569000 -59.5106 -203.321 72.0444 -203.32 -113.478 -68.2918 72.0451 -68.2929 -99.5709 GPRESSURE: 1569000 -47.8841 -183.886 47.909 -220.102 -113.037 -98.2231 171.148 -47.5398 -17.7283 PRESSAVG: 1569000 5.6937 -6.81674 -16.4788 -6.81673 -22.5586 7.92364 -16.4788 7.92362 -5.93763 GPRESSAVG: 1569000 5.67447 -6.77447 -16.3882 -7.0718 -22.5097 7.41422 -17.2834 8.48576 -5.96863 TIMING: 1569000 CPU: 4295.43, 0.00259088/step Wall: 4295.43, 0.00259088/step, 2.46925 hours remaining, 210.449219 MB of memory in use. ENERGY: 1569000 592.8275 1839.1264 1750.4354 106.2441 -212148.4861 18031.9433 0.0000 0.0000 34467.9697 -155359.9398 298.9241 -189827.9095 -155272.9393 299.2046 -90.8532 -59.5498 561086.4023 -7.6008 -7.6013 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1570000 WRITING COORDINATES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1570000 115.917 49.8796 81.802 49.879 71.0665 112.442 81.8017 112.441 203.118 GPRESSURE: 1570000 164.474 35.6001 -7.06859 -10.1356 63.3158 81.7806 93.0555 127.205 256.928 PRESSAVG: 1570000 25.4154 4.36711 1.23454 4.3671 -13.3381 8.79864 1.23458 8.79871 -14.3064 GPRESSAVG: 1570000 25.4413 4.20356 1.12296 4.58399 -13.272 9.23644 1.45806 8.47604 -14.4121 TIMING: 1570000 CPU: 4298.05, 0.00261455/step Wall: 4298.05, 0.00261455/step, 2.49109 hours remaining, 210.652344 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: 1570000 544.9117 1769.1214 1776.1125 95.4163 -212709.1282 18482.0702 0.0000 0.0000 34440.2886 -155601.2074 298.6840 -190041.4960 -155508.4955 298.7275 130.0338 161.5725 562425.2508 -0.7430 -0.7476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1570000 PRESSURE: 1571000 -141.805 57.0072 51.4954 57.0084 12.1638 60.9688 51.4946 60.9684 79.0251 GPRESSURE: 1571000 -150.167 60.7748 148.794 65.2434 55.2695 57.9686 17.4393 57.1926 139.281 PRESSAVG: 1571000 -3.93157 -15.3515 -3.6562 -15.3515 -19.789 6.05857 -3.65626 6.05858 25.5105 GPRESSAVG: 1571000 -3.81164 -15.0524 -3.65004 -15.2194 -19.9496 6.09404 -3.8389 6.07607 25.676 TIMING: 1571000 CPU: 4300.64, 0.00259331/step Wall: 4300.64, 0.00259331/step, 2.47013 hours remaining, 210.652344 MB of memory in use. ENERGY: 1571000 604.2383 1758.5782 1776.0331 103.4224 -212646.8213 18422.7744 0.0000 0.0000 34522.1386 -155459.6362 299.3939 -189981.7748 -155370.9366 298.2657 -16.8719 14.7945 562037.1687 0.5967 0.6382 PRESSURE: 1572000 -229.179 -7.66005 65.1789 -7.65926 77.7911 164.395 65.1789 164.395 151.113 GPRESSURE: 1572000 -195.666 3.97377 11.1773 32.1366 140.138 165.312 32.9205 169.025 148.198 PRESSAVG: 1572000 16.27 -5.81262 -12.7247 -5.81268 -11.0237 -9.47688 -12.7247 -9.47691 -6.15376 GPRESSAVG: 1572000 16.218 -5.89569 -12.9599 -5.71781 -10.7926 -9.5167 -12.2327 -9.77154 -6.20205 TIMING: 1572000 CPU: 4303.22, 0.00258288/step Wall: 4303.22, 0.00258288/step, 2.45948 hours remaining, 210.652344 MB of memory in use. ENERGY: 1572000 617.7812 1755.4759 1729.6747 98.1872 -212342.6361 18334.9593 0.0000 0.0000 34262.0235 -155544.5344 297.1380 -189806.5579 -155459.7049 298.5901 -0.0916 30.8898 561367.3109 -0.3025 -0.2589 LDB: ============= START OF LOAD BALANCING ============== 4307.26 LDB: ============== END OF LOAD BALANCING =============== 4307.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4307.26 LDB: ============= START OF LOAD BALANCING ============== 4307.52 LDB: Largest compute 5842 load 0.024441 is 20.5% of average load 0.119052 LDB: Average compute 0.001346 is 1.1% of average load 0.119052 LDB: TIME 4307.52 LOAD: AVG 0.119052 MAX 0.158111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.797 MB LDB: TIME 4307.52 LOAD: AVG 0.119052 MAX 0.158111 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: TIME 4307.52 LOAD: AVG 0.119052 MAX 0.158111 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.004 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4307.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4307.53 PRESSURE: 1573000 -181.745 -55.3526 -27.1219 -55.3533 106.911 57.3874 -27.1216 57.3873 -37.7012 GPRESSURE: 1573000 -156.976 -29.3352 -12.8858 -35.5092 171.641 -6.7711 -41.6693 3.07824 -28.8769 PRESSAVG: 1573000 -0.534491 -9.82384 30.7449 -9.82382 -17.3206 2.95028 30.7449 2.95029 13.7893 GPRESSAVG: 1573000 -0.283411 -9.95892 31.2181 -9.76458 -17.4933 3.17276 30.6532 3.17511 13.9167 TIMING: 1573000 CPU: 4305.83, 0.00260339/step Wall: 4305.83, 0.00260339/step, 2.47828 hours remaining, 210.824219 MB of memory in use. ENERGY: 1573000 628.3283 1798.6021 1750.0090 94.9430 -212305.3953 18249.3410 0.0000 0.0000 34389.0281 -155395.1436 298.2395 -189784.1717 -155302.2691 298.9100 -37.5118 -4.7374 562889.8313 -1.3553 -1.2867 PRESSURE: 1574000 -1.62291 -29.6825 -7.82887 -29.6839 -132.219 128.943 -7.82953 128.943 67.0477 GPRESSURE: 1574000 29.2594 -20.9208 -38.8241 -35.5662 -86.2623 138.485 28.5775 104.228 83.9378 PRESSAVG: 1574000 12.4487 -18.3593 -1.52306 -18.3593 -13.9382 34.0736 -1.52311 34.0736 -12.2485 GPRESSAVG: 1574000 12.6075 -18.0282 -1.78138 -18.6971 -13.8855 34.0169 -1.41444 34.0327 -12.5755 TIMING: 1574000 CPU: 4308.4, 0.00257918/step Wall: 4308.4, 0.00257918/step, 2.45452 hours remaining, 211.027344 MB of memory in use. ENERGY: 1574000 608.4750 1774.5280 1730.5015 107.9176 -212111.6838 18248.3784 0.0000 0.0000 34285.8220 -155356.0612 297.3444 -189641.8833 -155262.8486 299.3655 -22.2647 8.9783 562656.8376 -4.5794 -4.6178 WRITING VELOCITIES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1575000 WRITING COORDINATES TO RESTART FILE AT STEP 1575000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1575000 -160.715 0.45738 169.828 0.456123 -54.277 75.6359 169.827 75.6356 -149.183 GPRESSURE: 1575000 -106.745 -38.4499 41.7367 -2.25244 -36.4579 70.0697 160.761 59.7212 -130.643 PRESSAVG: 1575000 -21.2194 3.14671 12.6954 3.14677 12.7546 -0.0111556 12.6954 -0.0111456 16.2552 GPRESSAVG: 1575000 -21.6185 2.98881 12.8761 2.90193 12.5671 0.264691 12.4684 0.0377828 16.7042 TIMING: 1575000 CPU: 4311.01, 0.00260591/step Wall: 4311.01, 0.00260591/step, 2.47923 hours remaining, 211.027344 MB of memory in use. ENERGY: 1575000 628.7259 1772.0904 1716.0323 108.2212 -211937.6133 18061.0866 0.0000 0.0000 34523.8197 -155127.6370 299.4085 -189651.4567 -155040.9962 299.6917 -121.3917 -91.2820 561814.9863 2.5968 2.5510 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1575000 PRESSURE: 1576000 -48.964 105.075 -97.3196 105.074 82.2295 32.5577 -97.3197 32.5573 86.4312 GPRESSURE: 1576000 -19.1197 116.178 -166.904 73.3111 113.604 59.3486 -26.7761 63.0466 114.177 PRESSAVG: 1576000 -49.3708 -17.4365 4.36112 -17.4364 14.708 23.7269 4.36111 23.7269 39.9122 GPRESSAVG: 1576000 -49.4419 -18.1451 4.47356 -17.2516 14.9638 23.8527 4.35191 23.69 40.0168 TIMING: 1576000 CPU: 4313.61, 0.00259914/step Wall: 4313.61, 0.00259914/step, 2.47207 hours remaining, 211.027344 MB of memory in use. ENERGY: 1576000 595.8778 1805.6813 1732.9999 92.9906 -212600.7388 18342.3985 0.0000 0.0000 34546.4800 -155484.3108 299.6050 -190030.7908 -155392.0815 299.4166 39.8989 69.5539 562609.2624 1.7498 1.8462 LDB: ============= START OF LOAD BALANCING ============== 4317.65 LDB: ============== END OF LOAD BALANCING =============== 4317.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4317.65 LDB: ============= START OF LOAD BALANCING ============== 4317.91 LDB: Largest compute 5842 load 0.025393 is 21.3% of average load 0.119086 LDB: Average compute 0.001349 is 1.1% of average load 0.119086 LDB: TIME 4317.91 LOAD: AVG 0.119086 MAX 0.160367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.516 MB LDB: TIME 4317.91 LOAD: AVG 0.119086 MAX 0.160367 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: TIME 4317.91 LOAD: AVG 0.119086 MAX 0.160367 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4317.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4317.92 PRESSURE: 1577000 -103.38 64.0305 -38.2445 64.0301 207.441 10.106 -38.2439 10.1066 5.10076 GPRESSURE: 1577000 -62.3882 99.6128 -15.8527 123.913 297.754 -49.2635 -40.1114 -20.2676 -22.3729 PRESSAVG: 1577000 -19.2152 7.8421 -11.5718 7.84204 20.8584 -12.1372 -11.5718 -12.1372 0.436316 GPRESSAVG: 1577000 -19.1524 8.11913 -11.6928 8.01978 20.4763 -12.4698 -11.1795 -12.2621 0.852495 TIMING: 1577000 CPU: 4316.23, 0.00261572/step Wall: 4316.23, 0.00261572/step, 2.48712 hours remaining, 210.652344 MB of memory in use. ENERGY: 1577000 546.3592 1781.7972 1736.2240 104.1683 -211976.5792 18005.7170 0.0000 0.0000 34682.9724 -155119.3411 300.7887 -189802.3135 -155028.4216 299.9173 36.3872 70.9978 560376.8085 0.6932 0.7255 PRESSURE: 1578000 -83.4406 -84.8312 53.429 -84.8312 61.4668 -138.393 53.4301 -138.394 -69.0741 GPRESSURE: 1578000 -34.2609 -78.1151 95.0128 -49.0011 91.8068 -156.532 -27.6112 -161.385 -59.6432 PRESSAVG: 1578000 -10.2535 -33.8608 4.92836 -33.8608 46.8729 15.9296 4.92835 15.9295 -16.5177 GPRESSAVG: 1578000 -10.1869 -33.9504 4.62132 -33.7863 47.1278 16.3048 4.93287 15.784 -16.8769 TIMING: 1578000 CPU: 4318.83, 0.00260155/step Wall: 4318.83, 0.00260155/step, 2.47292 hours remaining, 210.652344 MB of memory in use. ENERGY: 1578000 566.7586 1776.2155 1727.0763 96.7675 -212317.3937 18199.5108 0.0000 0.0000 34535.8245 -155415.2405 299.5126 -189951.0650 -155320.3407 299.0363 -30.3493 -0.6991 562149.1796 6.7006 6.6880 PRESSURE: 1579000 -150.207 154.679 94.0906 154.679 -265.824 -137.8 94.0897 -137.799 168.552 GPRESSURE: 1579000 -143.187 202.595 27.1788 126.78 -242.952 -44.8348 86.183 -121.377 227.518 PRESSAVG: 1579000 -30.6367 -11.5788 2.9286 -11.5788 16.0418 -23.1393 2.92861 -23.1392 18.9933 GPRESSAVG: 1579000 -30.8414 -11.3327 3.055 -11.3712 16.2983 -23.2235 2.77226 -22.7409 18.9601 TIMING: 1579000 CPU: 4321.42, 0.00259389/step Wall: 4321.42, 0.00259389/step, 2.46492 hours remaining, 210.652344 MB of memory in use. ENERGY: 1579000 596.0201 1768.5810 1719.0622 101.7144 -212302.7512 18219.2515 0.0000 0.0000 34540.2235 -155357.8984 299.5507 -189898.1219 -155260.2295 299.2296 -82.4930 -52.8733 562011.6306 1.4661 1.4723 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 PRESSURE: 1580000 77.2323 -0.773513 -25.0816 -0.773665 -30.3529 -108.758 -25.083 -108.759 76.998 GPRESSURE: 1580000 99.3985 58.5859 6.80608 42.7786 -25.5867 -24.0189 -5.41947 -141.731 148.976 PRESSAVG: 1580000 -21.2327 -7.74721 -23.0019 -7.74722 5.00127 13.8844 -23.0019 13.8844 31.0279 GPRESSAVG: 1580000 -21.2252 -7.30445 -22.8717 -8.1027 4.72728 13.4493 -23.2056 14.0858 31.1111 TIMING: 1580000 CPU: 4324.13, 0.00270561/step Wall: 4324.13, 0.00270561/step, 2.57033 hours remaining, 210.652344 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: 1580000 568.3728 1737.5182 1749.7088 100.9344 -212493.6153 18362.1461 0.0000 0.0000 34875.3394 -155099.5956 302.4570 -189974.9350 -155007.3272 298.6777 41.2924 74.2626 561757.3469 4.9321 4.8710 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1580000 LDB: ============= START OF LOAD BALANCING ============== 4328.16 LDB: ============== END OF LOAD BALANCING =============== 4328.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4328.17 LDB: ============= START OF LOAD BALANCING ============== 4328.42 LDB: Largest compute 5842 load 0.024111 is 20.2% of average load 0.119073 LDB: Average compute 0.001340 is 1.1% of average load 0.119073 LDB: TIME 4328.43 LOAD: AVG 0.119073 MAX 0.160071 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 4328.43 LOAD: AVG 0.119073 MAX 0.160071 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: TIME 4328.43 LOAD: AVG 0.119073 MAX 0.160071 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.648 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4328.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4328.43 PRESSURE: 1581000 89.5133 -130.101 1.05957 -130.102 -84.7743 -100.27 1.05969 -100.269 -18.5935 GPRESSURE: 1581000 94.5432 -85.6043 -6.3436 -225.604 -70.1252 -90.2211 -52.0759 -61.4658 50.6397 PRESSAVG: 1581000 -0.687035 16.2829 -15.2806 16.2829 -6.18917 -3.48869 -15.2805 -3.48871 16.4962 GPRESSAVG: 1581000 -0.371569 15.801 -15.4577 16.7566 -6.13185 -3.25502 -14.9034 -4.44223 16.4722 TIMING: 1581000 CPU: 4326.73, 0.00259948/step Wall: 4326.73, 0.00259948/step, 2.46878 hours remaining, 209.742188 MB of memory in use. ENERGY: 1581000 546.7423 1792.2563 1733.7835 119.3689 -212192.2289 18161.6726 0.0000 0.0000 34464.7412 -155373.6642 298.8961 -189838.4053 -155273.5616 299.9456 -4.6182 25.0192 561893.3393 3.2067 3.3229 PRESSURE: 1582000 -170.6 95.2261 -243.564 95.2257 113.695 -107.788 -243.563 -107.789 -80.6018 GPRESSURE: 1582000 -70.3073 139.701 -197.347 23.4694 134.398 -135.861 -292.046 -59.5825 -102.498 PRESSAVG: 1582000 8.54849 -12.4662 -32.7183 -12.4662 -11.2193 5.65888 -32.7183 5.65885 -4.97475 GPRESSAVG: 1582000 8.72048 -12.0906 -32.94 -12.4763 -11.2421 5.63836 -33.1337 5.99656 -4.89549 TIMING: 1582000 CPU: 4329.32, 0.00259113/step Wall: 4329.32, 0.00259113/step, 2.46013 hours remaining, 209.882812 MB of memory in use. ENERGY: 1582000 620.1148 1806.2524 1731.0084 112.3257 -212357.3092 18040.0394 0.0000 0.0000 34396.1255 -155651.4430 298.3010 -190047.5685 -155565.5550 299.0555 -45.8355 -12.8025 560481.1469 -2.5485 -2.4724 PRESSURE: 1583000 50.9757 -56.8153 -167.036 -56.8147 108.727 -56.3288 -167.036 -56.3278 -228.211 GPRESSURE: 1583000 127.821 -101.853 -106.504 -58.4699 76.3263 -39.3556 -157.439 -22.4588 -184.337 PRESSAVG: 1583000 18.1738 31.224 13.6399 31.2241 -52.2614 20.6215 13.6399 20.6214 41.2885 GPRESSAVG: 1583000 18.0418 31.0322 14.0378 31.4861 -52.2614 20.2169 13.7781 20.7063 41.4083 TIMING: 1583000 CPU: 4331.9, 0.00258212/step Wall: 4331.9, 0.00258212/step, 2.45087 hours remaining, 209.882812 MB of memory in use. ENERGY: 1583000 602.4443 1796.8009 1733.4519 117.7972 -212621.7586 18318.9015 0.0000 0.0000 34409.5757 -155642.7871 298.4177 -190052.3628 -155551.1855 298.7446 -22.8359 6.6036 561355.1484 2.4003 2.3962 PRESSURE: 1584000 92.3991 -352.764 32.2906 -352.763 -165.058 -38.5168 32.2901 -38.5167 -58.7392 GPRESSURE: 1584000 70.5739 -334.385 42.8511 -366.503 -79.9581 50.3323 12.1294 -50.6594 -14.1315 PRESSAVG: 1584000 45.1205 -18.6599 -7.21039 -18.6599 -36.4149 -0.00451662 -7.21043 -0.00452054 10.9886 GPRESSAVG: 1584000 45.1219 -18.4915 -7.02612 -19.1363 -36.3246 0.526085 -6.94458 0.125058 10.7022 TIMING: 1584000 CPU: 4334.49, 0.00259378/step Wall: 4334.49, 0.00259378/step, 2.4612 hours remaining, 209.882812 MB of memory in use. ENERGY: 1584000 585.0028 1842.7257 1747.1219 88.9832 -212454.6871 18173.1147 0.0000 0.0000 34572.4958 -155445.2429 299.8306 -190017.7387 -155346.2691 299.1724 -43.7995 -7.8386 561920.8827 6.5647 6.4998 LDB: ============= START OF LOAD BALANCING ============== 4338.53 LDB: ============== END OF LOAD BALANCING =============== 4338.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4338.53 LDB: ============= START OF LOAD BALANCING ============== 4338.79 LDB: Largest compute 5842 load 0.021436 is 18.0% of average load 0.119164 LDB: Average compute 0.001342 is 1.1% of average load 0.119164 LDB: TIME 4338.79 LOAD: AVG 0.119164 MAX 0.158699 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 4338.79 LOAD: AVG 0.119164 MAX 0.158699 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 4338.79 LOAD: AVG 0.119164 MAX 0.158699 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4338.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4338.8 PRESSURE: 1585000 -83.1359 -161.383 45.7507 -161.384 53.0883 220.843 45.7499 220.842 -141.122 GPRESSURE: 1585000 -89.2162 -167.04 -52.4215 -146.624 96.7722 228.228 38.9875 231.313 -82.4752 PRESSAVG: 1585000 30.9143 -14.6314 12.3175 -14.6313 -0.584239 14.247 12.3175 14.2471 -13.6672 GPRESSAVG: 1585000 30.8977 -14.8463 12.3865 -14.1954 -0.820667 14.3272 12.15 14.0629 -13.3501 TIMING: 1585000 CPU: 4337.09, 0.00260123/step Wall: 4337.09, 0.00260123/step, 2.46755 hours remaining, 208.453125 MB of memory in use. ENERGY: 1585000 594.8618 1855.0891 1724.2045 105.9442 -212138.3288 17961.7775 0.0000 0.0000 34342.4834 -155553.9683 297.8358 -189896.4517 -155464.0672 299.2682 -57.0565 -24.9731 561583.6439 5.5543 5.5757 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 -161.013 6.47778 -185.864 6.47711 11.3952 8.11349 -185.864 8.11369 -205.258 GPRESSURE: 1586000 -190.84 -32.0902 -180.586 54.5166 117.795 105.066 -207.872 13.9979 -181.796 PRESSAVG: 1586000 16.4239 -33.1566 23.1026 -33.1566 3.0043 2.57937 23.1027 2.57938 -1.45362 GPRESSAVG: 1586000 16.5137 -33.115 23.3102 -33.0598 3.04104 2.58664 22.9335 2.23909 -1.31418 TIMING: 1586000 CPU: 4339.7, 0.0026012/step Wall: 4339.7, 0.0026012/step, 2.46681 hours remaining, 208.453125 MB of memory in use. ENERGY: 1586000 581.1395 1845.7251 1705.6585 104.1171 -212097.8217 18060.6609 0.0000 0.0000 34322.3973 -155478.1233 297.6616 -189800.5206 -155383.2856 298.3173 -118.2921 -84.9468 562405.9659 5.9915 6.0802 PRESSURE: 1587000 -266.462 -90.2847 14.6013 -90.285 149.86 109.155 14.6015 109.154 -143.401 GPRESSURE: 1587000 -237.969 -86.1772 76.4914 -150.107 167.748 1.85002 25.3685 72.7702 -89.0111 PRESSAVG: 1587000 2.37239 -20.765 15.4538 -20.765 -14.3957 17.6691 15.4538 17.6691 12.4107 GPRESSAVG: 1587000 2.26166 -20.8019 14.9875 -21.0305 -14.4615 17.4571 15.5971 18.198 12.2756 TIMING: 1587000 CPU: 4342.28, 0.00258455/step Wall: 4342.28, 0.00258455/step, 2.45029 hours remaining, 208.453125 MB of memory in use. ENERGY: 1587000 601.1904 1845.1237 1736.9030 121.7505 -212209.5145 18180.1788 0.0000 0.0000 34298.2413 -155426.1267 297.4521 -189724.3681 -155327.7178 298.9066 -86.6678 -53.0774 561640.7496 0.1291 0.0252 PRESSURE: 1588000 -20.5007 47.011 -82.1397 47.0114 -241.689 -170.076 -82.1384 -170.077 -216.268 GPRESSURE: 1588000 16.8204 32.1942 -71.4276 103.924 -175.814 -136.371 -154.665 -149.127 -209.59 PRESSAVG: 1588000 30.2911 -26.2979 8.57798 -26.2978 -1.2192 4.60115 8.57797 4.60105 -15.3242 GPRESSAVG: 1588000 30.2783 -26.0235 8.44212 -26.2533 -1.17669 5.04294 8.85289 4.25664 -15.2872 TIMING: 1588000 CPU: 4344.86, 0.00258309/step Wall: 4344.86, 0.00258309/step, 2.4482 hours remaining, 208.453125 MB of memory in use. ENERGY: 1588000 607.1875 1795.4652 1728.3438 92.5138 -212352.5741 18042.9043 0.0000 0.0000 34473.4259 -155612.7335 298.9714 -190086.1594 -155517.7413 298.8826 -159.4859 -122.8610 561606.2845 4.5826 4.6048 LDB: ============= START OF LOAD BALANCING ============== 4348.89 LDB: ============== END OF LOAD BALANCING =============== 4348.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4348.89 LDB: ============= START OF LOAD BALANCING ============== 4349.15 LDB: Largest compute 5842 load 0.023324 is 19.6% of average load 0.119055 LDB: Average compute 0.001339 is 1.1% of average load 0.119055 LDB: TIME 4349.16 LOAD: AVG 0.119055 MAX 0.159857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.832 MB LDB: TIME 4349.16 LOAD: AVG 0.119055 MAX 0.159857 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.035 MB LDB: TIME 4349.16 LOAD: AVG 0.119055 MAX 0.159857 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.035 MB LDB: ============== END OF LOAD BALANCING =============== 4349.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4349.16 PRESSURE: 1589000 -165.023 86.8564 -101.341 86.8555 -50.4764 92.212 -101.342 92.2133 -34.0875 GPRESSURE: 1589000 -153.301 88.6156 -134.017 49.2923 -19.4535 157.091 -186.614 127.476 27.4478 PRESSAVG: 1589000 34.0046 32.9028 -3.60996 32.9029 -10.2882 7.35244 -3.60995 7.35244 -22.5075 GPRESSAVG: 1589000 34.2611 32.8002 -3.89318 33.029 -10.3497 6.87439 -3.52302 7.56411 -22.5973 TIMING: 1589000 CPU: 4347.46, 0.00260102/step Wall: 4347.46, 0.00260102/step, 2.46446 hours remaining, 209.996094 MB of memory in use. ENERGY: 1589000 597.9467 1819.1801 1776.5273 102.3272 -212004.1465 18144.9291 0.0000 0.0000 34425.3273 -155137.9088 298.5543 -189563.2361 -155050.0464 299.4399 -83.1956 -48.4355 563695.6671 0.4029 0.4380 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1590000 WRITING COORDINATES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1590000 -204.321 71.8805 -66.289 71.881 -128.494 -34.6343 -66.2877 -34.6367 118.47 GPRESSURE: 1590000 -155.357 39.6044 -172.629 75.4735 -124.61 -28.8002 -0.076447 -35.5851 164.933 PRESSAVG: 1590000 -12.5893 6.28943 -27.893 6.2894 29.8181 -19.0843 -27.893 -19.0843 -1.29309 GPRESSAVG: 1590000 -12.8254 6.00143 -27.435 6.46094 29.9983 -18.9036 -28.1733 -19.3359 -1.21067 TIMING: 1590000 CPU: 4350.05, 0.00258763/step Wall: 4350.05, 0.00258763/step, 2.45106 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: 1590000 600.7560 1811.9812 1736.8639 93.2679 -212313.4884 18154.4066 0.0000 0.0000 34650.8505 -155265.3623 300.5101 -189916.2128 -155174.3475 299.5026 -71.4482 -38.3451 561770.1923 5.3119 5.3207 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1590000 WRITING VELOCITIES TO RESTART FILE AT STEP 1590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1591000 139.649 -58.4169 -92.0172 -58.4163 -21.6864 -105.097 -92.0172 -105.096 -9.25656 GPRESSURE: 1591000 201.885 -107.505 -58.8645 -117.795 -23.7274 -40.3082 -93.8583 -134.951 24.0817 PRESSAVG: 1591000 26.036 -7.96943 18.7603 -7.96943 -8.31146 4.73558 18.7603 4.73556 7.59832 GPRESSAVG: 1591000 26.3875 -7.77772 18.3627 -8.40778 -8.52183 4.49681 18.8709 4.93787 7.35659 TIMING: 1591000 CPU: 4352.62, 0.00256988/step Wall: 4352.62, 0.00256988/step, 2.43353 hours remaining, 210.066406 MB of memory in use. ENERGY: 1591000 631.8077 1754.0763 1735.7025 110.2810 -212247.5824 18072.6879 0.0000 0.0000 34765.5358 -155177.4913 301.5048 -189943.0271 -155074.7543 299.7928 36.2352 67.4133 559849.0133 8.4410 8.4074 PRESSURE: 1592000 -173.662 11.4195 6.41889 11.4191 -189.406 -49.7669 6.41726 -49.7664 -176.99 GPRESSURE: 1592000 -107.741 68.4095 -66.168 -82.3997 -177.965 -59.8554 119.619 -13.3051 -152.338 PRESSAVG: 1592000 13.8488 43.1645 -27.0435 43.1645 -7.17966 10.7316 -27.0435 10.7316 4.78907 GPRESSAVG: 1592000 13.4405 43.0681 -26.5775 43.3052 -7.16333 10.71 -27.5873 10.6414 4.96525 TIMING: 1592000 CPU: 4355.19, 0.00256966/step Wall: 4355.19, 0.00256966/step, 2.43261 hours remaining, 210.066406 MB of memory in use. ENERGY: 1592000 612.2073 1785.9075 1742.1574 102.8741 -212023.8983 17862.2279 0.0000 0.0000 34600.6892 -155317.8349 300.0751 -189918.5241 -155222.7340 300.2141 -180.0196 -146.0148 561040.4535 3.8194 3.7475 LDB: ============= START OF LOAD BALANCING ============== 4359.22 LDB: ============== END OF LOAD BALANCING =============== 4359.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4359.22 LDB: ============= START OF LOAD BALANCING ============== 4359.48 LDB: Largest compute 5842 load 0.022757 is 19.1% of average load 0.119027 LDB: Average compute 0.001344 is 1.1% of average load 0.119027 LDB: TIME 4359.48 LOAD: AVG 0.119027 MAX 0.157733 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.605 MB LDB: TIME 4359.48 LOAD: AVG 0.119027 MAX 0.157733 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: TIME 4359.48 LOAD: AVG 0.119027 MAX 0.157733 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4359.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4359.49 PRESSURE: 1593000 -133.792 8.33443 -27.8577 8.33365 -148.09 20.5188 -27.8575 20.52 -128.122 GPRESSURE: 1593000 -73.6766 24.935 9.09892 -102.936 -98.0695 19.058 -25.8291 67.8276 -138.646 PRESSAVG: 1593000 -6.88686 25.3685 0.230177 25.3685 22.7414 1.55215 0.23015 1.55219 5.92186 GPRESSAVG: 1593000 -6.97412 25.258 0.0796564 25.1645 23.0067 1.4163 0.850323 1.39495 5.67096 TIMING: 1593000 CPU: 4357.77, 0.0025814/step Wall: 4357.77, 0.0025814/step, 2.44301 hours remaining, 210.316406 MB of memory in use. ENERGY: 1593000 590.8527 1760.6803 1737.7703 111.1897 -211878.5049 17930.9256 0.0000 0.0000 34599.6837 -155147.4026 300.0664 -189747.0863 -155053.6542 299.7979 -136.6678 -103.4639 562232.9404 7.2588 7.2345 PRESSURE: 1594000 -74.4549 16.9251 -38.4144 16.9256 24.2583 -78.2347 -38.4149 -78.2355 -243.51 GPRESSURE: 1594000 -55.265 -9.22433 -22.9196 7.66742 44.9102 -59.0543 -16.5044 -50.1867 -178.503 PRESSAVG: 1594000 -7.07299 -33.9328 17.1798 -33.9328 -14.8412 9.5303 17.1798 9.53028 30.6181 GPRESSAVG: 1594000 -7.07488 -33.7461 17.3142 -34.1608 -15.0166 9.63646 16.6349 9.61837 30.9679 TIMING: 1594000 CPU: 4360.35, 0.0025771/step Wall: 4360.35, 0.0025771/step, 2.43822 hours remaining, 210.316406 MB of memory in use. ENERGY: 1594000 607.8355 1810.9748 1695.5237 98.9141 -212026.7310 18035.5188 0.0000 0.0000 34419.5940 -155358.3701 298.5046 -189777.9640 -155261.5588 299.4291 -97.9023 -62.9525 562679.7881 2.9013 2.9588 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1595000 WRITING COORDINATES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1595000 90.9658 -101.725 7.53274 -101.727 21.0097 -144.045 7.53126 -144.045 -2.1651 GPRESSURE: 1595000 131.536 -79.4631 12.3806 -72.7436 11.2534 -108.084 -77.2045 -144.462 70.9278 PRESSAVG: 1595000 33.3462 -1.47227 18.7583 -1.47228 -26.8121 4.72154 18.7584 4.72152 -9.37627 GPRESSAVG: 1595000 33.5663 -1.25959 19.0457 -1.35408 -27.1178 4.54594 18.6568 4.94279 -9.3464 TIMING: 1595000 CPU: 4363.98, 0.0036317/step Wall: 4363.98, 0.0036317/step, 3.43498 hours remaining, 210.316406 MB of memory in use. ENERGY: 1595000 587.3223 1764.8762 1722.6344 94.3166 -212194.4579 18179.8060 0.0000 0.0000 34513.0629 -155332.4395 299.3152 -189845.5025 -155233.5341 299.0937 36.6035 71.2392 562127.6571 -0.9474 -0.9660 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1595000 PRESSURE: 1596000 56.7764 232.265 42.0823 232.266 528.909 -91.02 42.0808 -91.0191 -51.5917 GPRESSURE: 1596000 90.1956 260.985 84.5783 210.67 553.126 -134.62 -4.84112 14.389 -9.76964 PRESSAVG: 1596000 -28.3545 12.6968 -23.25 12.6968 2.06205 -2.46897 -23.25 -2.46896 20.9132 GPRESSAVG: 1596000 -28.2544 12.2531 -23.7644 12.9102 2.15382 -2.24722 -22.2933 -2.88288 20.9501 TIMING: 1596000 CPU: 4366.57, 0.00258509/step Wall: 4366.57, 0.00258509/step, 2.44434 hours remaining, 210.316406 MB of memory in use. ENERGY: 1596000 610.0859 1858.1990 1721.6073 104.2798 -212731.9110 18543.6488 0.0000 0.0000 34526.4535 -155367.6367 299.4313 -189894.0902 -155275.3244 299.7435 178.0311 211.1838 560026.1966 -1.7931 -1.7168 LDB: ============= START OF LOAD BALANCING ============== 4370.59 LDB: ============== END OF LOAD BALANCING =============== 4370.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4370.59 LDB: ============= START OF LOAD BALANCING ============== 4370.85 LDB: Largest compute 5842 load 0.023598 is 19.8% of average load 0.119122 LDB: Average compute 0.001347 is 1.1% of average load 0.119122 LDB: TIME 4370.86 LOAD: AVG 0.119122 MAX 0.161818 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.141 MB LDB: TIME 4370.86 LOAD: AVG 0.119122 MAX 0.161818 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: TIME 4370.86 LOAD: AVG 0.119122 MAX 0.161818 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.215 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4370.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4370.86 PRESSURE: 1597000 34.5185 61.1371 -54.7474 61.1371 -160.017 -6.11313 -54.7469 -6.11234 -205.481 GPRESSURE: 1597000 57.5722 -17.6347 -112.657 26.197 -103.88 26.6572 102.497 31.9313 -189.627 PRESSAVG: 1597000 -6.31907 22.8626 25.6358 22.8625 18.0578 -4.94913 25.6358 -4.94916 -15.2043 GPRESSAVG: 1597000 -6.35234 22.8833 25.8028 23.162 18.1161 -4.9349 25.5842 -5.14827 -15.228 TIMING: 1597000 CPU: 4369.15, 0.00258425/step Wall: 4369.15, 0.00258425/step, 2.44284 hours remaining, 209.167969 MB of memory in use. ENERGY: 1597000 618.5573 1784.2385 1737.3986 107.2487 -212666.2703 18301.3069 0.0000 0.0000 34568.6770 -155548.8433 299.7975 -190117.5203 -155451.6350 298.5522 -110.3268 -78.6448 562602.0224 -1.1552 -1.1548 PRESSURE: 1598000 -122.048 -63.6921 11.1058 -63.6931 -251.712 46.7245 11.1056 46.7228 67.1133 GPRESSURE: 1598000 -52.2794 -9.92765 -5.96731 -113.335 -206.994 59.0664 29.0083 111.421 47.4905 PRESSAVG: 1598000 39.6944 22.8709 -10.7133 22.8708 -2.30564 -10.1299 -10.7133 -10.1299 -16.8605 GPRESSAVG: 1598000 39.6114 23.2622 -10.7263 22.3832 -2.47228 -10.3861 -11.0448 -10.1774 -16.489 TIMING: 1598000 CPU: 4371.74, 0.00258864/step Wall: 4371.74, 0.00258864/step, 2.44626 hours remaining, 209.167969 MB of memory in use. ENERGY: 1598000 623.3526 1850.5002 1740.8320 96.2839 -212362.1550 18043.3704 0.0000 0.0000 34735.7277 -155272.0882 301.2462 -190007.8159 -155181.0847 299.0583 -102.2157 -70.5942 560146.1749 6.8428 6.8834 PRESSURE: 1599000 200.709 14.2683 187.598 14.269 131.998 -141.766 187.597 -141.766 22.0493 GPRESSURE: 1599000 258.654 -32.4039 196.862 55.5059 116.041 -84.9091 217.993 -218.245 59.8296 PRESSAVG: 1599000 33.6623 21.3705 -15.5387 21.3706 -22.7732 -32.6061 -15.5386 -32.6061 -4.33715 GPRESSAVG: 1599000 33.5847 21.4368 -15.3053 21.5036 -22.4717 -32.7977 -15.6451 -32.4143 -4.76511 TIMING: 1599000 CPU: 4374.31, 0.00256948/step Wall: 4374.31, 0.00256948/step, 2.42744 hours remaining, 209.167969 MB of memory in use. ENERGY: 1599000 560.6558 1809.0863 1749.2643 103.5493 -212349.3791 18325.5820 0.0000 0.0000 34740.1187 -155061.1226 301.2843 -189801.2413 -154965.6048 299.7018 118.2521 144.8415 562229.7620 2.1840 2.1160 PRESSURE: 1600000 -138.242 -16.2814 3.20107 -16.2808 -45.8647 -12.816 3.20065 -12.8157 -140.012 GPRESSURE: 1600000 -147.75 65.9886 -47.9616 -18.4389 -9.21219 18.9311 0.778283 -48.7758 -79.0675 PRESSAVG: 1600000 -17.1095 -8.10255 -0.31177 -8.10257 11.7254 -4.60022 -0.311794 -4.6002 -9.65687 GPRESSAVG: 1600000 -17.1856 -8.08088 -0.204767 -8.5189 11.7054 -4.15751 -0.203678 -4.83791 -9.65111 TIMING: 1600000 CPU: 4376.89, 0.00258298/step Wall: 4376.89, 0.00258298/step, 2.43948 hours remaining, 209.167969 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: 1600000 636.5274 1807.6618 1721.2683 108.0350 -212433.6737 18286.4744 0.0000 0.0000 34868.4356 -155005.2713 302.3972 -189873.7068 -154908.4946 300.1047 -108.0394 -78.6764 562293.6649 -5.0136 -5.0438 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 ============== 4381.14 LDB: ============== END OF LOAD BALANCING =============== 4381.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4381.15 LDB: ============= START OF LOAD BALANCING ============== 4381.41 LDB: Largest compute 5842 load 0.023525 is 19.8% of average load 0.119100 LDB: Average compute 0.001348 is 1.1% of average load 0.119100 LDB: TIME 4381.41 LOAD: AVG 0.1191 MAX 0.160285 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.023 MB LDB: TIME 4381.41 LOAD: AVG 0.1191 MAX 0.160285 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: TIME 4381.41 LOAD: AVG 0.1191 MAX 0.160285 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.094 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4381.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4381.42 PRESSURE: 1601000 190.235 -93.7676 69.3043 -93.7675 5.83038 83.3988 69.3056 83.3977 24.5871 GPRESSURE: 1601000 245.18 -93.445 70.9973 -120.757 38.4734 102.884 59.1095 154.234 51.5286 PRESSAVG: 1601000 1.94731 8.90708 -11.6325 8.90706 20.8595 -16.2021 -11.6325 -16.2021 -27.4639 GPRESSAVG: 1601000 1.96166 8.75556 -11.6302 9.15511 20.7024 -16.6822 -12.0007 -16.047 -27.3641 TIMING: 1601000 CPU: 4379.71, 0.00281458/step Wall: 4379.71, 0.00281458/step, 2.65743 hours remaining, 209.234375 MB of memory in use. ENERGY: 1601000 595.4081 1792.5084 1729.6668 96.9619 -212322.2219 18327.9048 0.0000 0.0000 34578.5162 -155201.2557 299.8828 -189779.7719 -155109.7212 300.5466 73.5507 111.7274 561600.3433 -1.5524 -1.5667 PRESSURE: 1602000 -162.313 -9.4659 228.251 -9.4649 74.8811 -4.9396 228.251 -4.93944 98.3397 GPRESSURE: 1602000 -143.046 -104.399 280.734 58.6719 95.3545 18.4794 184.395 -59.5512 155.259 PRESSAVG: 1602000 40.6732 -23.5609 -1.71143 -23.5609 -14.9907 0.100191 -1.71144 0.100185 -11.3473 GPRESSAVG: 1602000 40.5523 -23.704 -1.49368 -23.3142 -14.594 -0.113804 -1.6969 -0.264589 -11.6675 TIMING: 1602000 CPU: 4382.28, 0.00257762/step Wall: 4382.28, 0.00257762/step, 2.43299 hours remaining, 209.234375 MB of memory in use. ENERGY: 1602000 586.4599 1748.4483 1718.4989 106.2894 -212141.5772 18191.6881 0.0000 0.0000 34422.8866 -155367.3060 298.5331 -189790.1926 -155275.3915 298.7698 3.6358 35.8556 561617.2444 4.7784 4.7636 PRESSURE: 1603000 -152.886 -159.475 47.7621 -159.475 89.7864 -12.2029 47.7628 -12.2029 -154.51 GPRESSURE: 1603000 -101.529 -113.304 -32.3903 -179.777 74.8073 -3.94179 10.5326 -65.0123 -106.295 PRESSAVG: 1603000 20.3468 -25.7498 -25.3496 -25.7498 24.3114 36.47 -25.3495 36.47 -29.7483 GPRESSAVG: 1603000 20.6893 -25.9743 -26.0131 -25.6206 23.8404 36.7417 -24.8221 37.0626 -29.4954 TIMING: 1603000 CPU: 4384.87, 0.0025895/step Wall: 4384.87, 0.0025895/step, 2.44348 hours remaining, 209.234375 MB of memory in use. ENERGY: 1603000 596.2301 1753.2177 1726.3488 107.9780 -212163.8119 18098.2793 0.0000 0.0000 34623.9702 -155257.7879 300.2770 -189881.7580 -155162.6193 299.5374 -72.5366 -44.3389 562674.6152 4.9700 5.0115 PRESSURE: 1604000 -145.809 -77.401 -78.7587 -77.4008 23.5026 68.1778 -78.7583 68.1772 44.8185 GPRESSURE: 1604000 -120.939 49.1858 -76.9826 -158.33 45.0667 52.3177 -82.0193 96.8577 88.8535 PRESSAVG: 1604000 29.6163 16.7902 -9.41761 16.7901 16.43 20.8374 -9.41758 20.8374 -22.3369 GPRESSAVG: 1604000 29.4195 17.6279 -9.55465 16.3216 16.7271 20.9004 -9.73002 20.4724 -22.3603 TIMING: 1604000 CPU: 4387.48, 0.00260454/step Wall: 4387.48, 0.00260454/step, 2.45695 hours remaining, 209.234375 MB of memory in use. ENERGY: 1604000 599.4064 1753.6719 1744.3188 93.4409 -212523.7418 18192.5500 0.0000 0.0000 34635.7451 -155504.6086 300.3791 -190140.3537 -155411.7625 298.9720 -25.8294 4.3271 560437.0396 7.9031 7.9288 LDB: ============= START OF LOAD BALANCING ============== 4391.51 LDB: ============== END OF LOAD BALANCING =============== 4391.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4391.52 LDB: ============= START OF LOAD BALANCING ============== 4391.78 LDB: Largest compute 5842 load 0.023589 is 19.8% of average load 0.119085 LDB: Average compute 0.001353 is 1.1% of average load 0.119085 LDB: TIME 4391.78 LOAD: AVG 0.119085 MAX 0.158854 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 4391.78 LOAD: AVG 0.119085 MAX 0.158854 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: TIME 4391.78 LOAD: AVG 0.119085 MAX 0.158854 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: ============== END OF LOAD BALANCING =============== 4391.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4391.79 PRESSURE: 1605000 72.6583 13.8933 -32.3151 13.8936 212.269 -64.5072 -32.316 -64.5065 -9.90234 GPRESSURE: 1605000 109.747 -14.3377 -30.7898 49.373 216.152 -8.07664 17.3579 -59.2044 48.271 PRESSAVG: 1605000 -9.46042 5.94448 12.1482 5.94446 2.49751 8.68287 12.1482 8.68281 7.72872 GPRESSAVG: 1605000 -9.35473 5.55936 12.4626 5.93704 2.56674 8.75897 12.1989 8.99801 7.5345 TIMING: 1605000 CPU: 4390.09, 0.00261412/step Wall: 4390.09, 0.00261412/step, 2.46526 hours remaining, 208.910156 MB of memory in use. ENERGY: 1605000 608.6656 1802.1093 1724.7088 115.5540 -212562.1931 18470.6297 0.0000 0.0000 34572.2994 -155268.2262 299.8289 -189840.5256 -155176.4667 299.2446 91.6752 124.7233 562148.1078 0.2553 0.2488 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 182.36 44.249 -140.131 44.2489 -97.6082 119.767 -140.131 119.767 132.126 GPRESSURE: 1606000 213.868 68.555 -97.6252 16.2783 6.34705 142.645 -118.715 206.257 101.254 PRESSAVG: 1606000 -7.07494 -14.9168 1.23985 -14.9168 3.13455 -7.69873 1.23991 -7.69872 10.0954 GPRESSAVG: 1606000 -7.1871 -14.9756 0.821882 -15.2723 2.9153 -7.81448 1.48504 -7.74061 10.6001 TIMING: 1606000 CPU: 4392.7, 0.0026031/step Wall: 4392.7, 0.0026031/step, 2.45414 hours remaining, 209.242188 MB of memory in use. ENERGY: 1606000 629.0250 1798.0789 1722.3592 93.8959 -212168.6213 18321.0918 0.0000 0.0000 34588.9547 -155015.2158 299.9734 -189604.1704 -154920.6365 300.4512 72.2926 107.1563 560403.3557 2.0517 2.1094 PRESSURE: 1607000 -19.5352 21.4049 96.1984 21.4054 -160.982 229.614 96.1994 229.615 -162.961 GPRESSURE: 1607000 7.82477 22.218 46.2185 -27.9994 -138.444 295.255 118.272 172.361 -111.108 PRESSAVG: 1607000 -11.0902 7.81681 0.377571 7.81683 42.1415 10.6651 0.377588 10.665 -12.2645 GPRESSAVG: 1607000 -10.9126 7.75347 1.03824 8.19813 42.0593 10.9686 0.202409 10.5946 -12.3318 TIMING: 1607000 CPU: 4395.3, 0.00260694/step Wall: 4395.3, 0.00260694/step, 2.45704 hours remaining, 209.242188 MB of memory in use. ENERGY: 1607000 590.4919 1837.3875 1723.7687 97.0183 -212034.0646 18179.3643 0.0000 0.0000 34573.6328 -155032.4011 299.8405 -189606.0339 -154940.8832 300.0602 -114.4925 -80.5759 562223.1948 6.2623 6.2716 PRESSURE: 1608000 55.9485 54.3548 -27.9562 54.3545 -93.0242 100.432 -27.9573 100.433 -40.7839 GPRESSURE: 1608000 26.8715 30.7243 -67.8804 6.77889 -84.0745 30.2295 42.7731 111.985 68.0038 PRESSAVG: 1608000 -16.5049 17.796 1.27265 17.796 44.1354 23.5834 1.27266 23.5833 -2.87358 GPRESSAVG: 1608000 -16.6816 17.3575 1.42512 17.7225 44.3435 23.4741 1.30657 23.8345 -2.81932 TIMING: 1608000 CPU: 4397.89, 0.00258952/step Wall: 4397.89, 0.00258952/step, 2.4399 hours remaining, 209.242188 MB of memory in use. ENERGY: 1608000 610.9266 1818.4032 1762.9439 92.5254 -211897.7329 18066.8290 0.0000 0.0000 34605.5474 -154940.5573 300.1173 -189546.1047 -154848.1224 300.1188 -25.9532 3.6002 561804.9522 8.2523 8.2809 LDB: ============= START OF LOAD BALANCING ============== 4401.92 LDB: ============== END OF LOAD BALANCING =============== 4401.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4401.93 LDB: ============= START OF LOAD BALANCING ============== 4402.18 LDB: Largest compute 5842 load 0.024280 is 20.4% of average load 0.119071 LDB: Average compute 0.001348 is 1.1% of average load 0.119071 LDB: TIME 4402.19 LOAD: AVG 0.119071 MAX 0.160707 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 4402.19 LOAD: AVG 0.119071 MAX 0.160707 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: TIME 4402.19 LOAD: AVG 0.119071 MAX 0.160707 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: ============== END OF LOAD BALANCING =============== 4402.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4402.19 PRESSURE: 1609000 149.538 -46.2991 9.62042 -46.2986 -120.56 -145.066 9.62033 -145.064 173.437 GPRESSURE: 1609000 142.555 -51.7927 27.3305 -53.1299 -79.6171 -121.307 -18.6318 -207.094 251.64 PRESSAVG: 1609000 14.5683 -12.9326 30.7675 -12.9326 -30.3701 -19.0237 30.7675 -19.0236 19.2436 GPRESSAVG: 1609000 14.6816 -12.8811 30.5219 -12.7727 -30.2545 -18.8487 30.6877 -18.5996 19.0721 TIMING: 1609000 CPU: 4400.49, 0.00259404/step Wall: 4400.49, 0.00259404/step, 2.44344 hours remaining, 209.167969 MB of memory in use. ENERGY: 1609000 576.9398 1778.1690 1718.5249 91.9255 -211951.3854 18238.7161 0.0000 0.0000 34944.3180 -154602.7921 303.0552 -189547.1101 -154512.1397 301.3964 67.4713 104.8594 562792.5867 1.1473 1.1664 PRESSURE: 1610000 99.7614 25.0437 66.3322 25.0429 214.047 -43.0786 66.333 -43.0785 15.2831 GPRESSURE: 1610000 115.389 40.6524 111.337 22.1742 221.207 -10.0486 -20.2349 -44.7159 97.21 PRESSAVG: 1610000 15.6567 -21.5726 5.77802 -21.5726 -4.49288 13.4415 5.77803 13.4415 2.06038 GPRESSAVG: 1610000 15.818 -21.0484 5.50606 -22.0358 -4.55695 13.4133 5.41737 13.1687 2.03982 TIMING: 1610000 CPU: 4403.07, 0.00258751/step Wall: 4403.07, 0.00258751/step, 2.43657 hours remaining, 209.167969 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: 1610000 619.0065 1753.2374 1746.0927 99.0464 -212090.2897 18224.8962 0.0000 0.0000 34695.1628 -154952.8478 300.8944 -189648.0106 -154845.9173 300.8887 109.6972 144.6021 559911.3371 4.4081 4.4336 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 112.406 77.8551 25.6662 77.8542 -59.1059 -9.03531 25.6669 -9.034 53.2951 GPRESSURE: 1611000 137.695 74.1516 12.6941 23.4634 -29.5472 1.4416 90.0481 15.1823 95.0792 PRESSAVG: 1611000 31.0494 -3.19187 -23.914 -3.19184 -42.7312 29.4191 -23.914 29.4192 15.667 GPRESSAVG: 1611000 30.7843 -3.68243 -24.3874 -3.3875 -42.8739 29.31 -23.2939 29.5911 16.0027 TIMING: 1611000 CPU: 4405.74, 0.00266516/step Wall: 4405.74, 0.00266516/step, 2.50895 hours remaining, 209.167969 MB of memory in use. ENERGY: 1611000 624.0621 1808.5106 1772.0287 104.4318 -212535.5293 18438.2183 0.0000 0.0000 34288.2807 -155499.9970 297.3658 -189788.2777 -155409.4651 299.0057 35.5318 67.7422 561885.3458 1.3284 1.3044 PRESSURE: 1612000 -180.09 -87.2994 -103.944 -87.3004 21.9007 176.384 -103.943 176.383 -366.885 GPRESSURE: 1612000 -184.954 -86.4779 -74.8318 -102.083 115.611 213.031 -91.0567 124.648 -360.161 PRESSAVG: 1612000 8.91241 -30.3211 4.19942 -30.3211 -37.5213 -0.821873 4.1995 -0.821845 14.9385 GPRESSAVG: 1612000 8.92119 -30.5454 4.82524 -29.7643 -37.298 -0.668693 3.74465 -1.34964 14.8185 TIMING: 1612000 CPU: 4408.33, 0.00259548/step Wall: 4408.33, 0.00259548/step, 2.44263 hours remaining, 209.167969 MB of memory in use. ENERGY: 1612000 612.9873 1708.9367 1736.1898 105.3242 -212274.2962 18032.0824 0.0000 0.0000 34426.2171 -155652.5586 298.5620 -190078.7757 -155561.8291 298.7013 -175.0246 -143.1681 562102.8706 -4.5568 -4.5194 LDB: ============= START OF LOAD BALANCING ============== 4412.37 LDB: ============== END OF LOAD BALANCING =============== 4412.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4412.37 LDB: ============= START OF LOAD BALANCING ============== 4412.63 LDB: Largest compute 5842 load 0.023185 is 19.5% of average load 0.119009 LDB: Average compute 0.001344 is 1.1% of average load 0.119009 LDB: TIME 4412.64 LOAD: AVG 0.119009 MAX 0.159113 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 4412.64 LOAD: AVG 0.119009 MAX 0.159113 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 4412.64 LOAD: AVG 0.119009 MAX 0.159113 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: ============== END OF LOAD BALANCING =============== 4412.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4412.64 PRESSURE: 1613000 -424.395 3.08567 57.7803 3.08664 -160.102 -86.4544 57.78 -86.4524 -58.5268 GPRESSURE: 1613000 -409.008 -44.2058 108.62 -35.3065 -98.5994 -130.289 46.4795 -109.071 -41.2223 PRESSAVG: 1613000 -31.15 -7.58261 -6.22748 -7.58262 -8.18992 7.73976 -6.22746 7.73975 33.3075 GPRESSAVG: 1613000 -31.0803 -7.24348 -6.26335 -8.23113 -8.07656 7.96399 -6.51696 7.63143 33.3286 TIMING: 1613000 CPU: 4410.94, 0.0026024/step Wall: 4410.94, 0.0026024/step, 2.44843 hours remaining, 209.109375 MB of memory in use. ENERGY: 1613000 619.0646 1784.8658 1751.3951 106.2982 -212333.9062 18020.0117 0.0000 0.0000 34401.0146 -155651.2562 298.3434 -190052.2707 -155560.9294 298.7092 -214.3411 -182.9432 563495.3296 -2.0108 -1.9428 PRESSURE: 1614000 -51.1244 10.7768 109.753 10.7765 95.6161 8.0157 109.753 8.01407 75.5433 GPRESSURE: 1614000 -28.9849 -25.497 41.075 93.1716 164.712 113.121 122.068 -24.7023 75.1473 PRESSAVG: 1614000 1.7145 1.60225 -15.2056 1.60224 -5.41437 23.8513 -15.2056 23.8513 13.3353 GPRESSAVG: 1614000 1.76233 1.82685 -15.389 2.43493 -5.26278 23.8893 -15.4781 23.9277 13.2124 TIMING: 1614000 CPU: 4413.52, 0.00257977/step Wall: 4413.52, 0.00257977/step, 2.42641 hours remaining, 209.312500 MB of memory in use. ENERGY: 1614000 579.8041 1807.3856 1735.2701 97.7680 -212592.6980 18421.8954 0.0000 0.0000 34482.7038 -155467.8711 299.0519 -189950.5749 -155374.6839 298.7164 40.0117 70.2914 561798.3343 3.2118 3.2373 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1615000 WRITING COORDINATES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1615000 -28.3028 -32.8367 131.831 -32.8364 -25.7787 46.9718 131.83 46.9726 -53.3692 GPRESSURE: 1615000 -39.8017 -8.42275 125.332 -8.66588 58.7491 86.3503 99.6625 53.4541 -34.1236 PRESSAVG: 1615000 0.680619 6.86634 11.5973 6.86628 -10.9298 -3.3488 11.5973 -3.34883 11.4737 GPRESSAVG: 1615000 0.549744 6.48919 11.8126 6.662 -10.5688 -3.52068 11.8022 -3.02326 11.3166 TIMING: 1615000 CPU: 4416.12, 0.00260364/step Wall: 4416.12, 0.00260364/step, 2.44815 hours remaining, 209.437500 MB of memory in use. ENERGY: 1615000 579.2900 1838.8808 1718.5312 105.2610 -212291.6017 18225.8794 0.0000 0.0000 34497.7504 -155326.0089 299.1824 -189823.7593 -155239.7949 298.9993 -35.8169 -5.0588 560684.1812 0.4082 0.4325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1615000 WRITING VELOCITIES TO RESTART FILE AT STEP 1615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1616000 -104.245 -149.312 24.0946 -149.311 -188.967 -16.8428 24.0961 -16.8436 -449.415 GPRESSURE: 1616000 -98.8057 -140.155 79.5962 -95.0188 -113.531 4.91803 -27.4384 -84.5495 -433.999 PRESSAVG: 1616000 41.5354 32.3652 16.5603 32.3652 5.59241 -19.9842 16.5603 -19.9842 -34.8371 GPRESSAVG: 1616000 41.7527 33.006 15.9902 32.4234 5.36202 -19.838 16.9398 -20.3434 -34.7792 TIMING: 1616000 CPU: 4418.71, 0.00259487/step Wall: 4418.71, 0.00259487/step, 2.43918 hours remaining, 209.437500 MB of memory in use. ENERGY: 1616000 618.7551 1800.5781 1732.1702 116.0165 -212087.3278 18118.2946 0.0000 0.0000 34473.7849 -155227.7284 298.9745 -189701.5133 -155135.5878 300.6018 -247.5423 -215.4451 563282.8896 4.0969 4.1118 LDB: ============= START OF LOAD BALANCING ============== 4422.75 LDB: ============== END OF LOAD BALANCING =============== 4422.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4422.75 LDB: ============= START OF LOAD BALANCING ============== 4423.01 LDB: Largest compute 5842 load 0.023930 is 20.1% of average load 0.119071 LDB: Average compute 0.001350 is 1.1% of average load 0.119071 LDB: TIME 4423.02 LOAD: AVG 0.119071 MAX 0.160442 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 4423.02 LOAD: AVG 0.119071 MAX 0.160442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: TIME 4423.02 LOAD: AVG 0.119071 MAX 0.160442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4423.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4423.02 PRESSURE: 1617000 -21.4328 207.285 -197.198 207.286 143.895 84.1137 -197.198 84.1155 71.0541 GPRESSURE: 1617000 35.8864 169.575 -183.376 155.197 157.29 25.997 -262.619 83.9467 99.4625 PRESSAVG: 1617000 20.7168 27.9706 -6.35804 27.9706 21.1414 -29.7239 -6.35804 -29.7238 -41.8251 GPRESSAVG: 1617000 20.923 28.2337 -6.04263 27.5856 20.8512 -30.2518 -6.36809 -29.571 -41.8168 TIMING: 1617000 CPU: 4421.32, 0.00260379/step Wall: 4421.32, 0.00260379/step, 2.44684 hours remaining, 209.878906 MB of memory in use. ENERGY: 1617000 583.3142 1778.3938 1751.7519 106.0472 -212270.4604 18145.1174 0.0000 0.0000 34681.5945 -155224.2414 300.7768 -189905.8359 -155123.7797 299.8253 64.5053 97.5464 560129.9477 0.0110 -0.0142 PRESSURE: 1618000 169.108 76.08 -32.7892 76.0794 204.222 -49.3036 -32.7889 -49.3055 34.4843 GPRESSURE: 1618000 224.235 117.682 -92.1871 50.2871 237.013 -87.9337 42.8574 30.2264 49.3778 PRESSAVG: 1618000 -6.83561 4.993 -21.82 4.99302 -5.38213 16.875 -21.82 16.875 10.8512 GPRESSAVG: 1618000 -7.05381 4.41233 -22.0032 5.23314 -5.20578 17.0709 -21.6991 16.8084 10.7377 TIMING: 1618000 CPU: 4423.9, 0.00258013/step Wall: 4423.9, 0.00258013/step, 2.42389 hours remaining, 209.878906 MB of memory in use. ENERGY: 1618000 599.6761 1814.1574 1732.1160 96.1003 -212522.3831 18399.8238 0.0000 0.0000 34408.9844 -155471.5252 298.4126 -189880.5095 -155377.7529 299.1182 135.9379 170.2087 560406.4705 -0.4555 -0.5073 PRESSURE: 1619000 7.80209 60.0651 199.97 60.0649 150.022 -208.628 199.97 -208.628 -159.329 GPRESSURE: 1619000 55.9647 102.724 249.385 42.1234 189.22 -208.923 158.961 -151.62 -145.779 PRESSAVG: 1619000 -23.7442 -4.30575 -4.3137 -4.30574 13.5537 12.179 -4.3137 12.1789 22.6606 GPRESSAVG: 1619000 -23.6858 -4.32398 -4.16407 -4.35598 13.411 12.4175 -4.54413 12.0433 22.8122 TIMING: 1619000 CPU: 4426.48, 0.00257764/step Wall: 4426.48, 0.00257764/step, 2.42084 hours remaining, 209.878906 MB of memory in use. ENERGY: 1619000 633.1961 1798.4853 1742.1674 103.1547 -212620.6819 18418.9867 0.0000 0.0000 34533.7396 -155390.9521 299.4945 -189924.6916 -155302.7299 299.6787 -0.5016 33.1354 561617.4496 4.1567 4.1791 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1620000 WRITING COORDINATES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1620000 -132.027 33.1881 65.4718 33.1865 -149.017 111.723 65.4707 111.722 -50.2675 GPRESSURE: 1620000 -58.476 40.367 57.218 25.1776 -124.051 107.526 3.87393 117.477 -57.3659 PRESSAVG: 1620000 23.5273 20.9459 13.983 20.9458 -36.6783 -6.75496 13.9831 -6.75498 26.7829 GPRESSAVG: 1620000 23.5918 20.8291 14.2706 21.3642 -36.5558 -6.75762 13.9963 -6.95538 26.6624 TIMING: 1620000 CPU: 4429.07, 0.00259579/step Wall: 4429.07, 0.00259578/step, 2.43715 hours remaining, 209.878906 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: 1620000 566.8476 1782.2974 1731.7898 103.4122 -212263.0874 18240.5002 0.0000 0.0000 34577.3921 -155260.8481 299.8731 -189838.2402 -155167.8976 298.8746 -110.4374 -79.9644 562384.0561 4.5440 4.5661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1620000 WRITING VELOCITIES TO RESTART FILE AT STEP 1620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4433.11 LDB: ============== END OF LOAD BALANCING =============== 4433.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4433.11 LDB: ============= START OF LOAD BALANCING ============== 4433.37 LDB: Largest compute 5842 load 0.022815 is 19.2% of average load 0.119068 LDB: Average compute 0.001347 is 1.1% of average load 0.119068 LDB: TIME 4433.38 LOAD: AVG 0.119068 MAX 0.158894 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.391 MB LDB: TIME 4433.38 LOAD: AVG 0.119068 MAX 0.158894 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: TIME 4433.38 LOAD: AVG 0.119068 MAX 0.158894 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4433.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4433.38 PRESSURE: 1621000 253.102 95.8004 71.7556 95.7997 166.087 -72.835 71.7554 -72.8348 -149.956 GPRESSURE: 1621000 242.666 155.187 47.177 71.285 211.628 -119.885 181.502 -87.3176 -94.5955 PRESSAVG: 1621000 1.8464 12.7156 17.3899 12.7156 11.0384 -15.9497 17.3899 -15.9497 -16.4191 GPRESSAVG: 1621000 1.90589 13.243 16.8663 12.394 10.8738 -15.9131 17.0811 -15.816 -16.2767 TIMING: 1621000 CPU: 4431.67, 0.00260188/step Wall: 4431.67, 0.00260188/step, 2.44215 hours remaining, 210.390625 MB of memory in use. ENERGY: 1621000 570.7390 1844.1487 1746.6231 98.1569 -212810.6824 18632.7003 0.0000 0.0000 34158.7207 -155759.5936 296.2421 -189918.3143 -155671.3669 298.0109 89.7441 119.8995 561901.6166 -1.1781 -1.1657 PRESSURE: 1622000 230.884 -6.75758 -135.301 -6.75819 67.0423 35.9052 -135.3 35.9051 -74.6072 GPRESSURE: 1622000 205.401 46.1217 -169.538 43.5164 197.124 71.1327 -51.3223 55.0755 -80.0572 PRESSAVG: 1622000 22.1224 -2.72049 50.0253 -2.72047 22.3958 -1.63132 50.0253 -1.63126 -31.1278 GPRESSAVG: 1622000 22.0086 -2.97656 49.9289 -2.8521 22.7929 -2.04584 50.289 -1.50797 -31.4879 TIMING: 1622000 CPU: 4434.27, 0.00259408/step Wall: 4434.27, 0.00259408/step, 2.43411 hours remaining, 210.460938 MB of memory in use. ENERGY: 1622000 610.4921 1706.4588 1750.4867 109.1626 -212652.3062 18388.3670 0.0000 0.0000 34320.4425 -155766.8965 297.6447 -190087.3390 -155671.0804 297.7937 74.4397 107.4891 559574.8016 4.4635 4.4379 PRESSURE: 1623000 337.743 73.2959 -44.8864 73.2962 191.275 222.655 -44.8869 222.654 -18.8065 GPRESSURE: 1623000 360.396 118.15 39.0533 15.0998 206.622 121.291 -101.962 250.101 39.0892 PRESSAVG: 1623000 24.8362 8.01541 18.4711 8.01538 15.4103 0.740662 18.4711 0.740637 -28.6337 GPRESSAVG: 1623000 24.7272 8.12478 18.4626 7.87579 15.1332 0.842676 18.2754 0.255897 -28.4492 TIMING: 1623000 CPU: 4436.86, 0.00259376/step Wall: 4436.86, 0.00259376/step, 2.43309 hours remaining, 210.460938 MB of memory in use. ENERGY: 1623000 567.0715 1820.4453 1745.5636 109.1576 -213174.8579 18748.3594 0.0000 0.0000 34467.8628 -155716.3978 298.9232 -190184.2605 -155619.5456 297.8502 170.0706 202.0357 561920.4970 3.8709 3.8037 PRESSURE: 1624000 4.68332 143.056 -135.503 143.056 -105.101 -64.15 -135.504 -64.1497 -205.623 GPRESSURE: 1624000 10.4642 177.097 -137.332 181.407 -112.038 -36.163 -152.128 -113.27 -108.523 PRESSAVG: 1624000 -29.9148 -12.6183 -21.6533 -12.6183 1.94267 -11.2303 -21.6533 -11.2303 29.1387 GPRESSAVG: 1624000 -30.025 -13.1968 -21.4901 -12.1075 2.25266 -11.2829 -21.2841 -11.3913 28.9096 TIMING: 1624000 CPU: 4439.45, 0.00258627/step Wall: 4439.45, 0.00258627/step, 2.42535 hours remaining, 210.460938 MB of memory in use. ENERGY: 1624000 573.7822 1788.8367 1742.6087 101.2822 -212561.2581 18344.5745 0.0000 0.0000 34364.4978 -155645.6759 298.0267 -190010.1737 -155548.9027 298.1797 -102.0137 -70.0321 562428.8105 0.3889 0.3791 LDB: ============= START OF LOAD BALANCING ============== 4443.48 LDB: ============== END OF LOAD BALANCING =============== 4443.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4443.48 LDB: ============= START OF LOAD BALANCING ============== 4443.74 LDB: Largest compute 5842 load 0.022772 is 19.1% of average load 0.119066 LDB: Average compute 0.001350 is 1.1% of average load 0.119066 LDB: TIME 4443.75 LOAD: AVG 0.119066 MAX 0.160442 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.91 MB LDB: TIME 4443.75 LOAD: AVG 0.119066 MAX 0.160442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.914 MB LDB: TIME 4443.75 LOAD: AVG 0.119066 MAX 0.160442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4443.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4443.75 PRESSURE: 1625000 -231.743 123.618 -6.83327 123.618 -12.5086 27.4855 -6.8336 27.4871 -36.5117 GPRESSURE: 1625000 -214.674 53.2508 70.7621 75.3933 22.3542 41.9392 -39.3942 -21.1441 6.00335 PRESSAVG: 1625000 -30.0656 30.0345 0.411265 30.0345 25.4155 -16.4396 0.411277 -16.4396 20.2003 GPRESSAVG: 1625000 -30.1296 30.1875 0.572987 30.168 25.3664 -16.1366 0.367732 -16.3941 20.4772 TIMING: 1625000 CPU: 4442.05, 0.00260416/step Wall: 4442.05, 0.00260416/step, 2.4414 hours remaining, 209.167969 MB of memory in use. ENERGY: 1625000 648.5631 1792.7501 1720.0590 104.4055 -212473.0204 18179.4793 0.0000 0.0000 34283.7300 -155744.0335 297.3263 -190027.7634 -155655.1312 298.5034 -93.5876 -62.1055 560689.8764 5.1834 5.2380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1625000 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: 1626000 137.244 207.115 -7.57313 207.116 87.4003 -47.1098 -7.57339 -47.1107 -77.528 GPRESSURE: 1626000 122.863 205.293 -7.12561 241.62 131.822 47.0449 -26.2906 -16.1609 -6.77055 PRESSAVG: 1626000 -40.2869 -29.4509 -3.18343 -29.4509 -6.9806 5.16635 -3.18346 5.16633 13.9604 GPRESSAVG: 1626000 -40.4606 -29.426 -3.27505 -29.6321 -6.93372 5.15486 -2.627 5.24418 13.8135 TIMING: 1626000 CPU: 4444.72, 0.00267162/step Wall: 4444.72, 0.00267162/step, 2.5039 hours remaining, 209.167969 MB of memory in use. ENERGY: 1626000 590.6183 1794.1105 1740.5762 113.7269 -212330.8335 18275.8765 0.0000 0.0000 34443.2985 -155372.6266 298.7101 -189815.9251 -155278.7374 298.8939 49.0388 82.6382 561702.8486 -11.1024 -11.1936 PRESSURE: 1627000 323.842 108.238 -10.9402 108.238 -395.54 -77.0896 -10.9416 -77.0895 -102.356 GPRESSURE: 1627000 332.663 172.051 54.4469 49.4848 -313.832 -55.3503 74.9929 -166.155 -91.6275 PRESSAVG: 1627000 40.169 21.4095 16.3873 21.4095 -12.7507 2.39049 16.3873 2.39045 -11.7556 GPRESSAVG: 1627000 40.5091 21.2101 16.5502 21.5965 -12.8339 2.40625 15.777 2.22831 -11.7433 TIMING: 1627000 CPU: 4447.31, 0.00258593/step Wall: 4447.31, 0.00258593/step, 2.42288 hours remaining, 209.167969 MB of memory in use. ENERGY: 1627000 578.9668 1786.7266 1742.6612 104.8945 -212226.5172 18231.4869 0.0000 0.0000 34633.6995 -155148.0818 300.3614 -189781.7813 -155055.1987 299.4813 -58.0181 -24.2653 562734.8244 5.2209 5.3106 PRESSURE: 1628000 -296.109 -104.954 -53.9301 -104.954 112.798 61.4995 -53.9288 61.4998 -53.2628 GPRESSURE: 1628000 -216.809 -120.25 -65.2266 -148.824 111.873 163.674 -58.9207 84.8439 -34.6225 PRESSAVG: 1628000 -4.69173 -19.0509 24.8952 -19.0509 10.2589 11.4338 24.8952 11.4338 13.9293 GPRESSAVG: 1628000 -4.62232 -18.6177 24.8867 -19.6327 9.99404 11.0753 24.6345 11.112 14.1028 TIMING: 1628000 CPU: 4449.9, 0.00258622/step Wall: 4449.9, 0.00258622/step, 2.42243 hours remaining, 209.167969 MB of memory in use. ENERGY: 1628000 645.1220 1736.3239 1764.5932 94.8114 -212257.6671 18207.4342 0.0000 0.0000 34638.3614 -155171.0211 300.4018 -189809.3824 -155084.1865 299.6086 -78.8579 -46.5192 560638.8669 6.4988 6.4915 LDB: ============= START OF LOAD BALANCING ============== 4453.93 LDB: ============== END OF LOAD BALANCING =============== 4453.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4453.93 LDB: ============= START OF LOAD BALANCING ============== 4454.19 LDB: Largest compute 5842 load 0.023681 is 19.9% of average load 0.119047 LDB: Average compute 0.001348 is 1.1% of average load 0.119047 LDB: TIME 4454.2 LOAD: AVG 0.119047 MAX 0.159532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.254 MB LDB: TIME 4454.2 LOAD: AVG 0.119047 MAX 0.159532 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: TIME 4454.2 LOAD: AVG 0.119047 MAX 0.159532 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4454.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4454.2 PRESSURE: 1629000 -120.048 51.7434 -116.643 51.7436 -3.24097 133.568 -116.642 133.569 68.9588 GPRESSURE: 1629000 -100.462 13.28 -84.19 64.4383 48.2115 63.3016 -169.923 155.705 106.437 PRESSAVG: 1629000 -45.4776 -2.62065 -4.67657 -2.62068 40.7242 5.65403 -4.67655 5.65404 33.3378 GPRESSAVG: 1629000 -45.4792 -2.75688 -4.72604 -2.62173 40.9537 5.52761 -3.87709 5.99539 33.1424 TIMING: 1629000 CPU: 4452.5, 0.00260099/step Wall: 4452.5, 0.00260099/step, 2.43554 hours remaining, 209.109375 MB of memory in use. ENERGY: 1629000 591.2775 1749.9399 1751.8492 98.8637 -212563.9927 18353.7129 0.0000 0.0000 34448.9000 -155569.4496 298.7587 -190018.3495 -155474.8740 298.6595 -18.1101 18.0623 560662.5617 9.5281 9.5390 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1630000 WRITING COORDINATES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1630000 -106.746 68.5719 134.317 68.5722 157.329 7.05914 134.317 7.05975 32.1325 GPRESSURE: 1630000 -91.2597 163.167 86.9809 -14.2934 176.102 -38.6933 179.528 16.7946 93.8866 PRESSAVG: 1630000 4.56452 -15.5872 -38.5949 -15.5872 6.0786 5.08341 -38.5949 5.08344 -20.2686 GPRESSAVG: 1630000 4.45201 -15.5717 -38.4782 -15.5869 5.76877 5.0558 -39.0904 4.67832 -20.1556 TIMING: 1630000 CPU: 4455.16, 0.00266518/step Wall: 4455.16, 0.00266518/step, 2.4949 hours remaining, 209.312500 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: 1630000 567.7189 1778.1061 1767.6484 116.0117 -212572.5794 18244.0758 0.0000 0.0000 34641.2892 -155457.7292 300.4272 -190099.0184 -155359.3465 298.5836 27.5721 59.5763 560559.0619 -3.2085 -3.3116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1630000 WRITING VELOCITIES TO RESTART FILE AT STEP 1630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1631000 -4.76684 -31.2086 113.336 -31.2086 -34.9552 -4.67396 113.337 -4.67404 133.309 GPRESSURE: 1631000 -19.8359 -31.3508 161.594 -30.4074 32.5874 -40.2462 99.7055 -26.8603 171.701 PRESSAVG: 1631000 -15.7583 -22.6727 -23.8685 -22.6727 4.71708 -17.6059 -23.8685 -17.606 0.539968 GPRESSAVG: 1631000 -15.9119 -22.9191 -23.7137 -22.6567 5.03588 -17.4308 -23.676 -17.6472 0.384025 TIMING: 1631000 CPU: 4457.8, 0.00264032/step Wall: 4457.8, 0.00264032/step, 2.4709 hours remaining, 209.312500 MB of memory in use. ENERGY: 1631000 626.5778 1783.1918 1731.7695 90.1145 -212367.1563 18406.5262 0.0000 0.0000 34605.0892 -155123.8872 300.1133 -189728.9764 -155037.9160 299.3357 31.1958 61.4843 561936.3949 -3.5004 -3.4973 PRESSURE: 1632000 -165.315 -83.871 -113.4 -83.8721 39.3742 -103.277 -113.401 -103.277 -7.01699 GPRESSURE: 1632000 -92.0349 73.4075 -67.7342 -69.3862 63.3878 -81.0264 -189.713 -81.0044 2.12859 PRESSAVG: 1632000 11.6953 6.1828 45.4658 6.18282 1.17771 34.3771 45.4658 34.3772 -11.6481 GPRESSAVG: 1632000 12.105 6.14808 45.3377 6.30624 0.953885 34.2328 45.1295 34.6887 -11.8501 TIMING: 1632000 CPU: 4460.39, 0.00258753/step Wall: 4460.39, 0.00258752/step, 2.42077 hours remaining, 209.312500 MB of memory in use. ENERGY: 1632000 605.4165 1772.6667 1772.1820 102.7565 -212348.6358 18134.9786 0.0000 0.0000 34737.0603 -155223.5752 301.2578 -189960.6355 -155132.7103 299.6338 -44.3194 -8.8395 562335.0779 0.4083 0.4029 LDB: ============= START OF LOAD BALANCING ============== 4464.42 LDB: ============== END OF LOAD BALANCING =============== 4464.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4464.42 LDB: ============= START OF LOAD BALANCING ============== 4464.68 LDB: Largest compute 5842 load 0.024250 is 20.4% of average load 0.119071 LDB: Average compute 0.001352 is 1.1% of average load 0.119071 LDB: TIME 4464.68 LOAD: AVG 0.119071 MAX 0.162321 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 4464.68 LOAD: AVG 0.119071 MAX 0.162321 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: TIME 4464.68 LOAD: AVG 0.119071 MAX 0.162321 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4464.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4464.69 PRESSURE: 1633000 103.532 -46.942 74.0443 -46.9419 -50.7954 -60.9453 74.044 -60.9455 -43.2413 GPRESSURE: 1633000 149.883 -50.5418 27.4692 7.89403 -10.7061 -99.7887 112.264 -57.3748 -35.176 PRESSAVG: 1633000 31.2498 -13.5366 6.12225 -13.5366 -29.3493 -8.97276 6.12226 -8.97277 -4.73692 GPRESSAVG: 1633000 31.0518 -13.5966 6.01836 -13.4999 -29.0783 -8.79695 6.16867 -9.01016 -4.80961 TIMING: 1633000 CPU: 4462.98, 0.0025925/step Wall: 4462.98, 0.0025925/step, 2.42471 hours remaining, 209.878906 MB of memory in use. ENERGY: 1633000 581.1225 1767.8840 1730.7038 111.4136 -212009.0794 18132.8322 0.0000 0.0000 34521.3268 -155163.7966 299.3868 -189685.1233 -155078.7045 299.2953 3.1650 34.6670 561699.2240 -0.9455 -0.9454 PRESSURE: 1634000 -250.883 -103.938 -77.0133 -103.938 7.84764 -1.81446 -77.0127 -1.8154 -186.689 GPRESSURE: 1634000 -215.317 -76.6885 -83.4973 -122.653 100.885 40.0487 -14.9004 20.544 -208.903 PRESSAVG: 1634000 -13.675 15.8675 -25.0582 15.8674 -9.64489 -33.9315 -25.0582 -33.9316 20.4926 GPRESSAVG: 1634000 -13.7187 16.051 -25.1793 15.9389 -9.79022 -33.6595 -24.8805 -34.0979 20.4813 TIMING: 1634000 CPU: 4465.55, 0.00257034/step Wall: 4465.55, 0.00257034/step, 2.40327 hours remaining, 210.082031 MB of memory in use. ENERGY: 1634000 593.9242 1753.2952 1770.1559 90.7999 -212283.5257 18084.3375 0.0000 0.0000 34499.6089 -155491.4042 299.1985 -189991.0131 -155392.0286 299.0652 -143.2413 -107.7782 563018.9127 -0.9424 -1.0092 PRESSURE: 1635000 185.265 117.398 -5.15316 117.397 -53.9584 2.07141 -5.15359 2.07182 103.039 GPRESSURE: 1635000 256.083 156.127 -52.4019 90.2756 -32.6449 -80.399 -28.3297 13.7727 111.54 PRESSAVG: 1635000 5.5056 -17.448 -2.56134 -17.448 4.43431 -6.53891 -2.56131 -6.53889 -5.69326 GPRESSAVG: 1635000 5.65428 -17.3316 -2.64289 -17.6707 4.26733 -6.77791 -2.38458 -6.3777 -5.67573 TIMING: 1635000 CPU: 4468.13, 0.0025763/step Wall: 4468.13, 0.0025763/step, 2.40812 hours remaining, 210.082031 MB of memory in use. ENERGY: 1635000 641.9368 1768.4808 1733.8574 104.8201 -212335.2832 18319.9858 0.0000 0.0000 34555.8448 -155210.3576 299.6862 -189766.2023 -155118.7204 299.0563 78.1150 111.6594 560100.7203 1.4155 1.4153 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 14.8733 -11.6766 158.762 -11.6771 134.352 130.783 158.761 130.785 -3.89316 GPRESSURE: 1636000 26.656 -24.2714 57.0423 36.5802 216.665 90.5041 215.577 142.097 12.1423 PRESSAVG: 1636000 25.848 10.1658 -26.3186 10.1659 -30.2474 -4.11298 -26.3185 -4.11303 18.9668 GPRESSAVG: 1636000 25.5103 10.1867 -25.9701 10.1428 -30.1872 -4.27118 -26.7367 -4.07145 19.1024 TIMING: 1636000 CPU: 4473.31, 0.00518383/step Wall: 4473.31, 0.00518383/step, 4.844 hours remaining, 210.082031 MB of memory in use. ENERGY: 1636000 614.7049 1797.6366 1733.8615 99.1636 -212727.4810 18539.8806 0.0000 0.0000 34557.4210 -155384.8127 299.6999 -189942.2337 -155287.7958 299.5611 48.4441 85.1546 561280.2937 4.8558 4.8085 LDB: ============= START OF LOAD BALANCING ============== 4477.34 LDB: ============== END OF LOAD BALANCING =============== 4477.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4477.34 LDB: ============= START OF LOAD BALANCING ============== 4477.59 LDB: Largest compute 5842 load 0.022651 is 19.0% of average load 0.119066 LDB: Average compute 0.001344 is 1.1% of average load 0.119066 LDB: TIME 4477.6 LOAD: AVG 0.119066 MAX 0.16303 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.727 MB LDB: TIME 4477.6 LOAD: AVG 0.119066 MAX 0.16303 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: TIME 4477.6 LOAD: AVG 0.119066 MAX 0.16303 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: ============== END OF LOAD BALANCING =============== 4477.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4477.61 PRESSURE: 1637000 -256.246 -66.8001 39.5816 -66.7998 -197.391 14.6609 39.582 14.6604 -250.803 GPRESSURE: 1637000 -290.721 -87.9591 28.7306 -133.313 -126.153 17.6213 35.3643 56.0519 -185.046 PRESSAVG: 1637000 -14.3529 -27.1843 31.9989 -27.1842 48.481 -10.8547 31.9988 -10.8547 -40.692 GPRESSAVG: 1637000 -14.1682 -27.2017 31.9249 -27.4 48.5606 -10.7695 32.1738 -11.0643 -40.6713 TIMING: 1637000 CPU: 4475.89, 0.00257723/step Wall: 4475.89, 0.00257723/step, 2.40756 hours remaining, 207.828125 MB of memory in use. ENERGY: 1637000 609.0263 1755.7572 1727.4977 111.4869 -212518.8911 18185.1081 0.0000 0.0000 34440.0456 -155689.9693 298.6819 -190130.0148 -155593.5115 298.5613 -234.8135 -200.6401 562047.3972 -2.1880 -2.0929 PRESSURE: 1638000 -263.26 69.0373 30.5506 69.0372 -254.96 -119.096 30.551 -119.096 -192.013 GPRESSURE: 1638000 -251.35 46.0313 23.9531 35.6444 -292.782 -50.2935 42.7817 -141.401 -65.737 PRESSAVG: 1638000 -41.2514 -0.767513 9.718 -0.767539 33.9403 -8.39424 9.71797 -8.3942 16.6357 GPRESSAVG: 1638000 -41.0758 -0.930272 9.87888 -0.70056 33.9773 -8.63212 9.91425 -8.28091 16.5538 TIMING: 1638000 CPU: 4478.45, 0.00256059/step Wall: 4478.45, 0.00256059/step, 2.3913 hours remaining, 207.828125 MB of memory in use. ENERGY: 1638000 601.1474 1752.9422 1731.5381 121.0786 -212595.5670 18141.5360 0.0000 0.0000 34387.7062 -155859.6186 298.2280 -190247.3248 -155769.4179 298.2993 -236.7445 -203.2896 561925.0530 3.1082 3.1518 PRESSURE: 1639000 -119.07 0.557093 149.189 0.557736 -125.528 176.066 149.189 176.066 -379.775 GPRESSURE: 1639000 -107.571 93.5156 85.566 -5.08022 -148.718 152.469 44.1708 215.014 -277.155 PRESSAVG: 1639000 24.774 7.00005 4.05229 7.00008 -30.2246 31.6615 4.05234 31.6615 28.9979 GPRESSAVG: 1639000 24.4013 6.78015 3.49846 7.31439 -30.108 31.7176 4.1477 31.3158 29.3177 TIMING: 1639000 CPU: 4481.02, 0.00256627/step Wall: 4481.02, 0.00256627/step, 2.3959 hours remaining, 207.828125 MB of memory in use. ENERGY: 1639000 633.5564 1789.0607 1717.9853 85.5948 -212221.8633 17986.8335 0.0000 0.0000 34575.4089 -155433.4236 299.8559 -190008.8325 -155339.4112 298.4317 -208.1246 -177.8148 563476.9782 7.8491 7.8703 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1640000 WRITING COORDINATES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1640000 -0.530543 113.665 63.4488 113.665 -125.364 -17.0581 63.4489 -17.058 -179.259 GPRESSURE: 1640000 19.196 94.4911 4.73643 95.2557 -86.7224 -20.2534 132.318 -17.3977 -138.205 PRESSAVG: 1640000 2.40053 -28.6194 7.838 -28.6194 -34.132 21.854 7.83797 21.854 26.147 GPRESSAVG: 1640000 2.51474 -28.7072 8.25069 -28.3652 -34.0086 21.9968 7.63661 22.2994 26.0422 TIMING: 1640000 CPU: 4483.66, 0.0026386/step Wall: 4483.66, 0.0026386/step, 2.46269 hours remaining, 207.828125 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: 1640000 604.2154 1829.4106 1751.1900 91.0827 -212349.8622 18175.1378 0.0000 0.0000 34378.1632 -155520.6625 298.1453 -189898.8257 -155425.7804 298.5101 -101.7179 -68.5771 560916.4527 -1.8615 -1.8172 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1640000 WRITING VELOCITIES TO RESTART FILE AT STEP 1640000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4487.69 LDB: ============== END OF LOAD BALANCING =============== 4487.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4487.69 LDB: ============= START OF LOAD BALANCING ============== 4487.95 LDB: Largest compute 5842 load 0.023328 is 19.6% of average load 0.119112 LDB: Average compute 0.001352 is 1.1% of average load 0.119112 LDB: TIME 4487.96 LOAD: AVG 0.119112 MAX 0.16378 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 4487.96 LOAD: AVG 0.119112 MAX 0.16378 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: TIME 4487.96 LOAD: AVG 0.119112 MAX 0.16378 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4487.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4487.97 PRESSURE: 1641000 -245.002 5.15855 181.533 5.15784 -20.0638 -9.98917 181.532 -9.98821 -109.036 GPRESSURE: 1641000 -188.88 -20.1567 142.016 -61.6334 -10.3844 -92.8539 168.893 45.9475 -67.2998 PRESSAVG: 1641000 19.6869 6.38645 6.79386 6.3865 -13.4965 2.31537 6.79384 2.31536 -3.41532 GPRESSAVG: 1641000 19.7203 6.35187 6.39658 6.65604 -13.5937 2.46115 6.80341 2.48306 -3.49481 TIMING: 1641000 CPU: 4486.26, 0.00260164/step Wall: 4486.26, 0.00260164/step, 2.42747 hours remaining, 209.437500 MB of memory in use. ENERGY: 1641000 642.2842 1785.7677 1733.4507 95.5634 -212171.4985 18005.6360 0.0000 0.0000 34472.0847 -155436.7118 298.9598 -189908.7965 -155349.9101 298.6855 -124.7005 -88.8549 561347.1579 0.9250 0.8773 PRESSURE: 1642000 -32.2914 -81.9824 -79.3266 -81.983 36.301 283.642 -79.3261 283.643 60.6271 GPRESSURE: 1642000 42.5393 -66.9551 -106.616 18.2571 15.9795 266.027 -65.7406 288.43 103.407 PRESSAVG: 1642000 63.2795 -9.87857 14.2406 -9.87858 -18.4895 9.05746 14.2406 9.05742 -22.3572 GPRESSAVG: 1642000 63.0343 -9.32787 14.3033 -10.432 -18.1811 9.00008 14.0743 9.08325 -22.4439 TIMING: 1642000 CPU: 4488.83, 0.00257505/step Wall: 4488.83, 0.00257505/step, 2.40195 hours remaining, 209.640625 MB of memory in use. ENERGY: 1642000 621.7013 1683.3328 1735.4283 101.9899 -212491.0275 18485.0573 0.0000 0.0000 34531.4932 -155332.0247 299.4750 -189863.5179 -155232.7530 298.9092 21.5456 53.9752 561845.1936 7.4776 7.4698 PRESSURE: 1643000 -148.041 143.715 106.212 143.716 60.6634 -11.8696 106.212 -11.8692 -117.719 GPRESSURE: 1643000 -68.0732 89.032 96.2325 155.192 43.9792 -26.8122 36.283 69.7698 -74.9921 PRESSAVG: 1643000 9.01254 4.03815 -19.3606 4.0381 16.8249 -19.5558 -19.3606 -19.5558 -6.24657 GPRESSAVG: 1643000 9.27454 3.91479 -19.4145 4.38472 16.518 -19.3888 -19.3847 -19.3759 -6.28329 TIMING: 1643000 CPU: 4491.41, 0.00257335/step Wall: 4491.41, 0.00257335/step, 2.39965 hours remaining, 209.640625 MB of memory in use. ENERGY: 1643000 600.6289 1778.1417 1758.8206 111.9932 -211877.6134 18016.4412 0.0000 0.0000 34489.0293 -155122.5587 299.1067 -189611.5879 -155029.8443 300.0763 -68.3657 -33.0287 562952.1180 6.5303 6.5031 PRESSURE: 1644000 -322.574 40.5937 -177.944 40.5932 -47.3296 -127.507 -177.945 -127.509 125.293 GPRESSURE: 1644000 -321.368 93.5449 -143.593 10.6844 -14.9205 -82.4058 -173.549 -143.898 179.194 PRESSAVG: 1644000 -16.6249 -10.7081 -18.4485 -10.7082 -12.9929 -6.14625 -18.4485 -6.14619 22.5295 GPRESSAVG: 1644000 -16.9714 -10.5127 -18.2063 -10.4942 -12.7668 -6.3115 -18.4654 -5.5867 22.7528 TIMING: 1644000 CPU: 4493.98, 0.00257207/step Wall: 4493.98, 0.00257207/step, 2.39774 hours remaining, 209.640625 MB of memory in use. ENERGY: 1644000 588.5256 1761.1541 1728.2969 97.2117 -212040.1145 18134.1465 0.0000 0.0000 34440.6049 -155290.1749 298.6868 -189730.7798 -155199.2057 299.7274 -81.5371 -52.3647 562556.6355 -2.3627 -2.3285 LDB: ============= START OF LOAD BALANCING ============== 4498.01 LDB: ============== END OF LOAD BALANCING =============== 4498.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4498.01 LDB: ============= START OF LOAD BALANCING ============== 4498.27 LDB: Largest compute 5842 load 0.022166 is 18.6% of average load 0.119120 LDB: Average compute 0.001350 is 1.1% of average load 0.119120 LDB: TIME 4498.27 LOAD: AVG 0.11912 MAX 0.164571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.141 MB LDB: TIME 4498.27 LOAD: AVG 0.11912 MAX 0.164571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: TIME 4498.27 LOAD: AVG 0.11912 MAX 0.164571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: ============== END OF LOAD BALANCING =============== 4498.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4498.28 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: 1645000 41.4393 -82.4168 -135.37 -82.4185 149.22 64.5212 -135.368 64.522 -109.035 GPRESSURE: 1645000 61.8662 7.91191 -167.518 -82.8209 158.155 98.083 -137.965 81.7602 -38.1845 PRESSAVG: 1645000 -7.8568 -9.23699 8.32451 -9.23696 18.3082 -6.25438 8.32452 -6.25436 -4.14011 GPRESSAVG: 1645000 -7.90944 -9.34998 8.40749 -9.51745 18.3541 -5.98496 8.13594 -6.78256 -4.35671 TIMING: 1645000 CPU: 4496.71, 0.00273234/step Wall: 4496.71, 0.00273234/step, 2.54639 hours remaining, 210.839844 MB of memory in use. ENERGY: 1645000 608.9859 1771.3614 1757.6229 100.0444 -212167.4540 18209.9565 0.0000 0.0000 34506.6470 -155212.8359 299.2595 -189719.4829 -155122.1212 299.9135 27.2082 60.6122 561174.0822 2.1038 2.0293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1645000 PRESSURE: 1646000 -76.1847 -50.0099 -28.3272 -50.0095 -56.0392 7.17852 -28.3279 7.17738 -97.7294 GPRESSURE: 1646000 -33.604 -57.1889 0.56473 -75.7551 -43.4756 15.8835 26.5506 -74.0457 -43.7282 PRESSAVG: 1646000 -22.7728 -13.8574 -12.2569 -13.8574 23.451 2.6952 -12.2569 2.69519 0.0652464 GPRESSAVG: 1646000 -22.3175 -13.6784 -12.2791 -14.0101 23.2445 3.07333 -11.8958 2.34789 -0.018445 TIMING: 1646000 CPU: 4499.34, 0.00262957/step Wall: 4499.34, 0.00262957/step, 2.44988 hours remaining, 210.839844 MB of memory in use. ENERGY: 1646000 604.8823 1738.0610 1725.2093 110.4992 -212513.3762 18177.2391 0.0000 0.0000 34544.2958 -155613.1894 299.5860 -190157.4852 -155518.8426 299.3108 -76.6511 -40.2693 560396.4543 0.2478 0.3028 PRESSURE: 1647000 -89.332 -52.7705 -84.7612 -52.7702 -59.5195 265.783 -84.7618 265.782 62.3987 GPRESSURE: 1647000 -66.1165 -68.2632 -35.2818 -87.769 -56.2997 154.37 -68.1512 225.644 135.858 PRESSAVG: 1647000 0.449474 -10.2646 10.7187 -10.2646 7.42404 11.2442 10.7187 11.2441 18.5367 GPRESSAVG: 1647000 0.214639 -10.393 10.3226 -10.4797 7.43636 10.7595 10.5728 11.7884 18.5503 TIMING: 1647000 CPU: 4501.91, 0.00256787/step Wall: 4501.91, 0.00256787/step, 2.39169 hours remaining, 210.839844 MB of memory in use. ENERGY: 1647000 565.1886 1768.8966 1739.3933 103.1336 -212500.6949 18336.0561 0.0000 0.0000 34449.0010 -155539.0258 298.7596 -189988.0267 -155447.7412 298.9629 -28.8176 4.4805 562091.1592 8.8034 8.7338 PRESSURE: 1648000 55.6939 85.4967 -43.7855 85.4967 -30.668 101.599 -43.7861 101.599 -7.49903 GPRESSURE: 1648000 106.161 133.122 -64.2259 128.253 -34.0148 47.5985 -90.2164 113.4 36.1955 PRESSAVG: 1648000 3.1114 19.9983 -9.60866 19.9983 -25.7006 -14.0271 -9.60864 -14.0271 13.4922 GPRESSAVG: 1648000 2.77279 20.5406 -10.051 20.3188 -25.5851 -13.7472 -9.17403 -14.5778 13.7516 TIMING: 1648000 CPU: 4504.49, 0.00257931/step Wall: 4504.49, 0.00257931/step, 2.40162 hours remaining, 210.839844 MB of memory in use. ENERGY: 1648000 560.3350 1762.1353 1752.7437 104.9587 -212348.2331 18284.6484 0.0000 0.0000 34319.1290 -155564.2830 297.6333 -189883.4120 -155466.3523 298.8530 5.8423 36.1140 562198.5526 -3.0324 -3.0202 LDB: ============= START OF LOAD BALANCING ============== 4508.52 LDB: ============== END OF LOAD BALANCING =============== 4508.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4508.52 LDB: ============= START OF LOAD BALANCING ============== 4508.78 LDB: Largest compute 5842 load 0.023754 is 19.9% of average load 0.119188 LDB: Average compute 0.001354 is 1.1% of average load 0.119188 LDB: TIME 4508.78 LOAD: AVG 0.119188 MAX 0.164497 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 4508.78 LOAD: AVG 0.119188 MAX 0.164497 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: TIME 4508.78 LOAD: AVG 0.119188 MAX 0.164497 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.965 MB LDB: ============== END OF LOAD BALANCING =============== 4508.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4508.79 PRESSURE: 1649000 62.1542 -137.564 35.9548 -137.564 192.412 -51.8924 35.9548 -51.8911 250.223 GPRESSURE: 1649000 90.7239 -181.542 -2.11038 -153.024 213.588 -63.7669 30.3763 -69.3964 295.465 PRESSAVG: 1649000 -5.00318 -4.31377 -20.0997 -4.31379 18.5599 6.86224 -20.0997 6.86225 -1.60655 GPRESSAVG: 1649000 -4.77354 -4.9673 -20.3664 -3.61431 18.3817 6.86054 -20.7873 7.28325 -1.56182 TIMING: 1649000 CPU: 4507.08, 0.00258976/step Wall: 4507.08, 0.00258976/step, 2.41063 hours remaining, 208.511719 MB of memory in use. ENERGY: 1649000 598.1580 1827.1795 1759.3786 100.6213 -213115.1260 18718.3458 0.0000 0.0000 34385.3781 -155726.0647 298.2078 -190111.4428 -155632.5614 298.6738 168.2630 199.9256 561767.8089 3.9834 4.0155 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1650000 WRITING COORDINATES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1650000 -200.326 68.035 -1.0616 68.0351 8.40531 164.888 -1.06223 164.889 -266.838 GPRESSURE: 1650000 -152.927 211.261 7.58856 -74.7971 27.4457 130.354 -45.2261 250.468 -239.721 PRESSAVG: 1650000 -8.05439 8.71908 13.5748 8.71904 8.7622 -0.549392 13.5748 -0.549394 -6.13951 GPRESSAVG: 1650000 -8.01521 8.88889 14.1011 7.9114 8.97376 -0.690465 13.6852 -0.407753 -6.38046 TIMING: 1650000 CPU: 4509.67, 0.00259297/step Wall: 4509.67, 0.00259297/step, 2.4129 hours remaining, 208.839844 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: 1650000 605.0435 1795.6645 1732.7681 89.9273 -212137.2503 17918.6655 0.0000 0.0000 34484.5467 -155510.6348 299.0679 -189995.1815 -155416.8190 298.4677 -152.9195 -121.7339 561560.6914 -1.8106 -1.8073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1650000 WRITING VELOCITIES TO RESTART FILE AT STEP 1650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1651000 169.578 -5.67586 73.7179 -5.67524 -246.783 -31.483 73.7183 -31.48 -87.8329 GPRESSURE: 1651000 220.568 -16.4493 18.8286 5.66723 -224.316 -49.3744 68.3768 -66.7741 -59.6978 PRESSAVG: 1651000 -4.22354 26.4117 -26.3185 26.4117 14.189 2.03351 -26.3185 2.03354 -20.1584 GPRESSAVG: 1651000 -4.01946 25.9015 -26.4818 26.8584 13.9468 2.491 -26.0618 1.5586 -19.9921 TIMING: 1651000 CPU: 4512.25, 0.00258397/step Wall: 4512.25, 0.00258397/step, 2.40381 hours remaining, 208.839844 MB of memory in use. ENERGY: 1651000 589.1443 1797.3779 1736.8864 89.2511 -212385.1461 18138.6130 0.0000 0.0000 34530.4213 -155503.4520 299.4657 -190033.8733 -155410.0396 298.9414 -55.0128 -21.1486 562049.7594 -3.3976 -3.3549 PRESSURE: 1652000 -37.0351 -126.124 63.2202 -126.125 39.981 114.548 63.2203 114.549 -56.2536 GPRESSURE: 1652000 -27.7399 -97.3149 103.952 -41.4676 159.453 91.6257 -29.777 142.737 -87.9689 PRESSAVG: 1652000 3.18116 33.2064 -45.3377 33.2063 8.40454 28.6227 -45.3377 28.6227 -38.9263 GPRESSAVG: 1652000 3.08253 33.7532 -44.927 32.9281 8.6149 27.9974 -46.0511 29.3752 -38.8989 TIMING: 1652000 CPU: 4514.83, 0.00258034/step Wall: 4514.83, 0.00258034/step, 2.39971 hours remaining, 208.839844 MB of memory in use. ENERGY: 1652000 633.0098 1766.3102 1721.2930 102.2847 -212721.6037 18470.7640 0.0000 0.0000 34515.4664 -155512.4756 299.3360 -190027.9420 -155428.2235 298.3400 -17.7692 14.5814 561961.7396 -9.1135 -9.0672 LDB: ============= START OF LOAD BALANCING ============== 4518.86 LDB: ============== END OF LOAD BALANCING =============== 4518.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4518.86 LDB: ============= START OF LOAD BALANCING ============== 4519.12 LDB: Largest compute 5842 load 0.023381 is 19.6% of average load 0.119031 LDB: Average compute 0.001349 is 1.1% of average load 0.119031 LDB: TIME 4519.13 LOAD: AVG 0.119031 MAX 0.164661 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 4519.13 LOAD: AVG 0.119031 MAX 0.164661 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: TIME 4519.13 LOAD: AVG 0.119031 MAX 0.164661 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: ============== END OF LOAD BALANCING =============== 4519.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4519.13 PRESSURE: 1653000 72.6877 -12.4048 -110.743 -12.4047 -334.922 -64.7951 -110.743 -64.7967 13.5541 GPRESSURE: 1653000 38.2801 47.6299 -143.096 -45.0039 -271.908 -155.13 -61.884 32.335 90.8087 PRESSAVG: 1653000 3.3145 9.89051 3.2674 9.89043 11.565 -7.09149 3.26735 -7.09148 2.03452 GPRESSAVG: 1653000 3.54498 9.76928 2.67527 10.0431 11.4834 -6.93282 4.03218 -7.55737 1.98853 TIMING: 1653000 CPU: 4517.42, 0.00259083/step Wall: 4517.42, 0.00259083/step, 2.40875 hours remaining, 209.878906 MB of memory in use. ENERGY: 1653000 602.4991 1809.0525 1752.2821 107.0335 -212197.2937 18033.1856 0.0000 0.0000 34743.4733 -155149.7676 301.3134 -189893.2408 -155053.7392 299.6501 -82.8934 -47.6065 561272.7803 5.6380 5.6723 PRESSURE: 1654000 -32.0277 -105.971 -216.758 -105.971 -119.549 -148.107 -216.757 -148.107 -329.018 GPRESSURE: 1654000 -60.8754 -79.6853 -194.455 -155.167 -79.4054 -105.717 -195.731 -138.284 -244.174 PRESSAVG: 1654000 30.0446 22.4809 3.51906 22.4808 -20.4436 -7.16019 3.51906 -7.16017 -1.33081 GPRESSAVG: 1654000 29.8758 22.2395 4.40742 22.7657 -20.427 -6.978 3.14741 -6.92688 -1.44146 TIMING: 1654000 CPU: 4520.01, 0.00258807/step Wall: 4520.01, 0.00258807/step, 2.40547 hours remaining, 209.878906 MB of memory in use. ENERGY: 1654000 590.7528 1837.1858 1744.5428 108.7607 -212260.1992 17998.9162 0.0000 0.0000 34592.8108 -155387.2300 300.0068 -189980.0408 -155291.9147 299.4232 -160.1982 -128.1517 563021.1882 2.7567 2.6691 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: 1655000 -226.203 -0.613554 111.027 -0.612524 58.2109 -88.2076 111.027 -88.207 -132.314 GPRESSURE: 1655000 -209.722 -26.2987 -9.75471 7.6502 120.097 -111.011 186.592 -62.7852 -102.508 PRESSAVG: 1655000 7.28369 14.2603 -6.81153 14.2603 -11.4333 -10.892 -6.81154 -10.892 -2.7452 GPRESSAVG: 1655000 7.17384 14.7119 -6.84419 14.4682 -11.6099 -11.1679 -6.72608 -10.7653 -2.64188 TIMING: 1655000 CPU: 4522.92, 0.00290371/step Wall: 4522.92, 0.00290371/step, 2.69803 hours remaining, 209.878906 MB of memory in use. ENERGY: 1655000 623.6561 1756.6312 1751.6170 118.1235 -211739.0327 17975.3608 0.0000 0.0000 34331.6539 -155181.9901 297.7419 -189513.6441 -155087.5656 299.0153 -100.1021 -64.0444 561201.0565 -2.2983 -2.3593 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1655000 PRESSURE: 1656000 196.861 -12.974 -42.1023 -12.9744 144.667 -49.0004 -42.1007 -49.0006 -246.13 GPRESSURE: 1656000 256.913 66.8279 6.84143 -14.3514 123.479 -116.854 -73.4678 -45.5031 -185.906 PRESSAVG: 1656000 0.474306 -6.682 5.82383 -6.68198 -4.88107 -6.54935 5.82375 -6.54932 19.8927 GPRESSAVG: 1656000 0.631089 -6.7635 5.82528 -6.9642 -4.7896 -6.30256 6.10232 -6.78207 19.6375 TIMING: 1656000 CPU: 4525.51, 0.00259225/step Wall: 4525.51, 0.00259225/step, 2.40791 hours remaining, 209.878906 MB of memory in use. ENERGY: 1656000 598.3555 1765.2676 1756.6259 102.7922 -211710.5718 18053.3269 0.0000 0.0000 34482.1204 -154952.0833 299.0468 -189434.2037 -154857.2722 300.4672 31.7996 64.8285 561755.7870 5.1620 5.1596 LDB: ============= START OF LOAD BALANCING ============== 4529.54 LDB: ============== END OF LOAD BALANCING =============== 4529.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4529.55 LDB: ============= START OF LOAD BALANCING ============== 4529.81 LDB: Largest compute 5842 load 0.022425 is 18.8% of average load 0.119115 LDB: Average compute 0.001351 is 1.1% of average load 0.119115 LDB: TIME 4529.81 LOAD: AVG 0.119115 MAX 0.165513 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.836 MB LDB: TIME 4529.81 LOAD: AVG 0.119115 MAX 0.165513 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.906 MB LDB: TIME 4529.81 LOAD: AVG 0.119115 MAX 0.165513 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.906 MB LDB: ============== END OF LOAD BALANCING =============== 4529.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4529.82 PRESSURE: 1657000 51.045 75.983 34.6449 75.982 100.321 -165.97 34.645 -165.971 -227.215 GPRESSURE: 1657000 82.9456 19.7702 -10.3808 0.703419 110.52 -129.977 36.9423 -157.482 -167.691 PRESSAVG: 1657000 -11.0141 21.3472 7.20518 21.3472 37.7235 -2.89046 7.20522 -2.89046 -26.1403 GPRESSAVG: 1657000 -10.7993 21.3574 6.97968 21.3498 37.388 -3.07405 7.37232 -2.7896 -26.2725 TIMING: 1657000 CPU: 4528.11, 0.00260185/step Wall: 4528.11, 0.00260185/step, 2.41611 hours remaining, 209.929688 MB of memory in use. ENERGY: 1657000 620.9025 1781.0130 1764.8206 104.2061 -212038.0839 18210.4214 0.0000 0.0000 34577.9433 -154978.7770 299.8779 -189556.7203 -154891.0023 300.0886 -25.2830 8.5916 561715.1242 0.1897 0.1054 PRESSURE: 1658000 90.6246 33.8014 184.074 33.8014 97.7978 10.827 184.073 10.8254 47.1494 GPRESSURE: 1658000 119.161 52.2205 187.644 -51.4761 143.498 45.3611 102.547 12.8849 71.7191 PRESSAVG: 1658000 -7.31132 24.3391 7.69037 24.3392 12.9751 -2.54501 7.69036 -2.54498 -6.31342 GPRESSAVG: 1658000 -7.54563 24.799 7.92571 24.1527 13.0656 -2.32276 7.51848 -2.99646 -6.34418 TIMING: 1658000 CPU: 4530.7, 0.00258595/step Wall: 4530.7, 0.00258595/step, 2.40062 hours remaining, 209.929688 MB of memory in use. ENERGY: 1658000 555.8797 1787.0039 1743.9467 107.0508 -212159.6378 18211.1536 0.0000 0.0000 34479.0306 -155275.5724 299.0200 -189754.6031 -155181.7875 300.0107 78.5240 111.4591 561694.2790 -0.2166 -0.2747 PRESSURE: 1659000 32.5375 36.6975 -212.835 36.6959 -90.2219 108.802 -212.836 108.801 123.378 GPRESSURE: 1659000 63.387 81.8499 -298.255 13.6133 -111.683 144.5 -227.693 135.423 197.37 PRESSAVG: 1659000 -49.5638 10.7958 3.38695 10.7958 29.0119 1.56954 3.38693 1.56948 23.653 GPRESSAVG: 1659000 -49.704 10.3507 3.3937 11.2365 28.8888 1.33061 3.36408 2.10672 23.8559 TIMING: 1659000 CPU: 4533.29, 0.0025894/step Wall: 4533.29, 0.0025894/step, 2.4031 hours remaining, 209.929688 MB of memory in use. ENERGY: 1659000 651.6982 1782.6559 1771.9845 96.0592 -212325.4619 18283.9932 0.0000 0.0000 34511.3056 -155227.7653 299.2999 -189739.0709 -155147.9885 299.1370 21.8979 49.6914 560771.4403 1.0337 1.0136 PRESSURE: 1660000 -11.1009 20.0899 -94.5017 20.0902 -163.042 -96.6604 -94.5004 -96.6606 -122.511 GPRESSURE: 1660000 10.8081 -11.1464 -76.8182 -12.9183 -111.572 -19.1696 -38.7166 -47.5349 -95.4907 PRESSAVG: 1660000 35.9378 6.21697 -13.0968 6.21697 -17.5125 27.9358 -13.0968 27.9357 -7.97131 GPRESSAVG: 1660000 36.0487 6.30061 -13.4643 6.10522 -17.5086 27.6819 -12.678 28.1387 -8.1734 TIMING: 1660000 CPU: 4535.88, 0.00259286/step Wall: 4535.88, 0.00259286/step, 2.4056 hours remaining, 209.929688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1660000 603.6816 1829.4640 1726.3854 101.6101 -212130.6899 18126.8016 0.0000 0.0000 34450.2435 -155292.5037 298.7704 -189742.7472 -155198.6195 299.5038 -98.8847 -65.4181 563301.7770 3.4847 3.4556 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1660000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1660000 WRITING COORDINATES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1660000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4539.94 LDB: ============== END OF LOAD BALANCING =============== 4539.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4539.95 LDB: ============= START OF LOAD BALANCING ============== 4540.21 LDB: Largest compute 5842 load 0.022159 is 18.6% of average load 0.119104 LDB: Average compute 0.001353 is 1.1% of average load 0.119104 LDB: TIME 4540.21 LOAD: AVG 0.119104 MAX 0.164061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.219 MB LDB: TIME 4540.21 LOAD: AVG 0.119104 MAX 0.164061 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: TIME 4540.21 LOAD: AVG 0.119104 MAX 0.164061 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.422 MB LDB: ============== END OF LOAD BALANCING =============== 4540.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4540.22 PRESSURE: 1661000 -274.063 178.34 38.649 178.34 -167.116 142.83 38.6492 142.829 -237.199 GPRESSURE: 1661000 -229.845 138.041 -4.23045 223.415 -153.689 113.047 108.846 137.909 -200.109 PRESSAVG: 1661000 6.66254 17.4284 5.1192 17.4284 -23.3934 17.3704 5.11923 17.3704 13.8261 GPRESSAVG: 1661000 6.60024 17.4573 5.3865 17.2317 -23.2396 18.0215 4.75254 17.2934 14.0124 TIMING: 1661000 CPU: 4538.51, 0.00262977/step Wall: 4538.51, 0.00262977/step, 2.43911 hours remaining, 209.222656 MB of memory in use. ENERGY: 1661000 651.1805 1762.0257 1762.3573 96.4449 -211851.4277 17868.1832 0.0000 0.0000 34585.9878 -155125.2482 299.9476 -189711.2360 -155032.7752 299.3386 -226.1259 -194.5478 561826.2408 -0.9683 -0.8757 PRESSURE: 1662000 13.5989 -112.256 -216.346 -112.256 84.9364 73.0004 -216.347 73.0004 -223.148 GPRESSURE: 1662000 69.3786 -144.867 -151.72 -7.81049 91.1902 123.649 -222.195 32.537 -193.019 PRESSAVG: 1662000 24.8158 -14.2949 34.4759 -14.2948 -1.33664 -20.4581 34.4759 -20.4582 -18.4929 GPRESSAVG: 1662000 24.881 -14.3039 34.6897 -14.7031 -1.42091 -20.7444 34.2902 -20.715 -18.8766 TIMING: 1662000 CPU: 4541.09, 0.00258568/step Wall: 4541.09, 0.00258568/step, 2.3975 hours remaining, 209.226562 MB of memory in use. ENERGY: 1662000 593.4053 1729.5998 1751.8910 104.2773 -212489.7194 18228.8170 0.0000 0.0000 34669.2653 -155412.4636 300.6698 -190081.7289 -155322.6064 299.6367 -41.5377 -10.8169 562384.8307 1.6621 1.5278 PRESSURE: 1663000 -166.482 27.7092 -35.6931 27.7089 242.706 47.4147 -35.6935 47.4154 -49.0108 GPRESSURE: 1663000 -113.151 62.7173 -15.9261 71.1023 282.437 -2.03562 -84.0557 13.5032 -46.2884 PRESSAVG: 1663000 -3.56326 -20.31 3.01331 -20.31 6.13592 33.341 3.01334 33.341 8.15941 GPRESSAVG: 1663000 -3.67746 -20.3652 2.91895 -20.3752 6.19431 33.5001 2.94498 33.2946 8.42937 TIMING: 1663000 CPU: 4543.69, 0.00259244/step Wall: 4543.69, 0.00259244/step, 2.40305 hours remaining, 209.226562 MB of memory in use. ENERGY: 1663000 556.1529 1778.7687 1755.6263 106.5416 -212210.8463 18099.0260 0.0000 0.0000 34507.7390 -155406.9918 299.2690 -189914.7308 -155306.9296 298.9546 9.0710 40.9990 560927.2177 3.5774 3.6487 PRESSURE: 1664000 -371.124 1.58241 100.529 1.58238 53.2436 -118.324 100.53 -118.325 -212.272 GPRESSURE: 1664000 -274.403 58.1405 131.285 -7.91986 61.7886 -52.69 90.2996 -83.2925 -207.995 PRESSAVG: 1664000 10.9488 19.772 6.17392 19.772 15.4163 15.3375 6.17397 15.3376 -7.66137 GPRESSAVG: 1664000 11.0328 19.818 6.52526 20.0792 15.4772 15.2812 5.8905 15.8484 -7.70533 TIMING: 1664000 CPU: 4546.26, 0.00257312/step Wall: 4546.26, 0.00257312/step, 2.38442 hours remaining, 209.226562 MB of memory in use. ENERGY: 1664000 599.7113 1739.9999 1733.3000 98.3544 -211984.1382 18043.3834 0.0000 0.0000 34279.4875 -155489.9017 297.2895 -189769.3892 -155398.6265 299.5524 -176.7176 -140.2031 562443.6252 6.2346 6.2682 LDB: ============= START OF LOAD BALANCING ============== 4550.29 LDB: ============== END OF LOAD BALANCING =============== 4550.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4550.29 LDB: ============= START OF LOAD BALANCING ============== 4550.55 LDB: Largest compute 5842 load 0.022244 is 18.7% of average load 0.119014 LDB: Average compute 0.001354 is 1.1% of average load 0.119014 LDB: TIME 4550.55 LOAD: AVG 0.119014 MAX 0.166328 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.828 MB LDB: TIME 4550.55 LOAD: AVG 0.119014 MAX 0.166329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: TIME 4550.55 LOAD: AVG 0.119014 MAX 0.166329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4550.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4550.56 PRESSURE: 1665000 -53.3546 -4.70649 -106.778 -4.70718 97.4895 -102.527 -106.779 -102.526 118.94 GPRESSURE: 1665000 -43.9327 -72.5897 -163.739 22.0403 149.906 -112.389 5.75616 -147.086 163.841 PRESSAVG: 1665000 43.6296 6.61658 -5.39732 6.61654 -29.1025 -2.86937 -5.39734 -2.86941 -21.2233 GPRESSAVG: 1665000 43.2972 6.65808 -5.64072 6.07486 -29.0514 -2.90209 -4.58289 -3.17945 -20.9182 TIMING: 1665000 CPU: 4548.85, 0.00258797/step Wall: 4548.85, 0.00258797/step, 2.39747 hours remaining, 210.394531 MB of memory in use. ENERGY: 1665000 601.9995 1760.3408 1755.7424 108.2217 -212352.4652 18467.4234 0.0000 0.0000 34352.1727 -155306.5647 297.9199 -189658.7374 -155218.9230 298.8332 54.3583 89.9379 561383.8266 -2.2321 -2.2241 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 -38.0858 -13.6017 -94.5116 -13.6012 -41.4131 4.67045 -94.5117 4.67001 -115.545 GPRESSURE: 1666000 -35.9317 -1.31682 -95.0493 -9.70035 -19.9629 37.921 -88.5391 -82.3749 -42.6607 PRESSAVG: 1666000 -18.5432 11.9262 35.5403 11.9262 52.9564 10.4179 35.5403 10.418 -24.0173 GPRESSAVG: 1666000 -18.7014 11.6175 35.1305 12.0949 53.1863 9.80884 35.1545 10.9085 -24.2066 TIMING: 1666000 CPU: 4551.44, 0.00259507/step Wall: 4551.44, 0.00259507/step, 2.40332 hours remaining, 210.585938 MB of memory in use. ENERGY: 1666000 614.9255 1769.3901 1761.0206 99.5822 -212021.4279 18127.7471 0.0000 0.0000 34510.1833 -155138.5792 299.2902 -189648.7625 -155061.8363 299.3726 -65.0147 -32.8517 562722.8213 3.4653 3.4261 PRESSURE: 1667000 -289.021 -94.819 -138.284 -94.8187 60.4261 -3.1008 -138.285 -3.10204 -133.235 GPRESSURE: 1667000 -174.142 -77.8515 -80.926 -70.1221 88.2437 42.971 -180.298 9.55617 -171.462 PRESSAVG: 1667000 -1.95846 5.95532 6.81834 5.9553 -9.87915 -4.53434 6.81829 -4.53431 14.4979 GPRESSAVG: 1667000 -1.87192 5.79237 7.96939 6.27952 -10.0917 -4.15242 6.58242 -4.69678 14.3914 TIMING: 1667000 CPU: 4554.02, 0.00257478/step Wall: 4554.02, 0.00257478/step, 2.38382 hours remaining, 210.585938 MB of memory in use. ENERGY: 1667000 650.5271 1833.9822 1715.2923 100.2763 -212321.1150 18097.5230 0.0000 0.0000 34686.5936 -155236.9204 300.8201 -189923.5140 -155145.0048 299.8893 -120.6101 -85.7868 560542.5738 0.8868 0.8093 PRESSURE: 1668000 169.405 -75.0656 -25.9177 -75.0644 136.371 68.9181 -25.9169 68.9185 193.3 GPRESSURE: 1668000 232.265 -60.4467 -109.649 -10.3216 164.512 -2.00493 -73.6701 82.9544 192.948 PRESSAVG: 1668000 15.1689 -4.5813 -10.6152 -4.58126 17.3766 0.851844 -10.6152 0.851825 -29.2405 GPRESSAVG: 1668000 15.3397 -4.21515 -11.3684 -5.00645 17.2168 0.731394 -10.8744 0.912952 -29.304 TIMING: 1668000 CPU: 4556.6, 0.00257819/step Wall: 4556.6, 0.00257819/step, 2.38626 hours remaining, 210.585938 MB of memory in use. ENERGY: 1668000 629.3628 1794.9891 1736.4452 97.8823 -212626.6964 18546.1597 0.0000 0.0000 34607.6597 -155214.1975 300.1356 -189821.8572 -155129.8836 299.6266 166.3587 196.5751 561506.7984 1.1017 1.0842 LDB: ============= START OF LOAD BALANCING ============== 4560.62 LDB: ============== END OF LOAD BALANCING =============== 4560.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4560.63 LDB: ============= START OF LOAD BALANCING ============== 4560.88 LDB: Largest compute 5842 load 0.022641 is 19.0% of average load 0.119065 LDB: Average compute 0.001355 is 1.1% of average load 0.119065 LDB: TIME 4560.89 LOAD: AVG 0.119065 MAX 0.164075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.648 MB LDB: TIME 4560.89 LOAD: AVG 0.119065 MAX 0.164075 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 4560.89 LOAD: AVG 0.119065 MAX 0.164075 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4560.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4560.89 PRESSURE: 1669000 -192.928 58.8908 25.716 58.8902 -348.981 -65.8693 25.7167 -65.8705 -102.655 GPRESSURE: 1669000 -172.749 38.767 73.1199 10.8121 -364.787 -52.6963 -133.531 -35.509 -10.157 PRESSAVG: 1669000 43.2611 -3.44798 -0.427739 -3.448 -8.77098 10.2785 -0.427655 10.2784 -35.6902 GPRESSAVG: 1669000 43.3398 -3.49944 -0.371419 -3.48563 -8.70098 10.2903 -0.354788 10.1489 -35.6445 TIMING: 1669000 CPU: 4559.18, 0.00258838/step Wall: 4559.18, 0.00258838/step, 2.39497 hours remaining, 209.171875 MB of memory in use. ENERGY: 1669000 594.4653 1817.7892 1747.3633 99.4793 -211875.0287 17998.1434 0.0000 0.0000 34314.2378 -155303.5504 297.5909 -189617.7882 -155213.3467 299.3203 -214.8548 -182.5641 563395.5705 -0.4000 -0.3352 PRESSURE: 1670000 -49.9236 98.7218 99.8446 98.7225 379.033 -92.7859 99.8441 -92.785 138.064 GPRESSURE: 1670000 3.53491 44.283 79.4393 143.515 401.347 -16.5244 70.9675 -83.1313 167.526 PRESSAVG: 1670000 23.6678 -15.7057 -5.41896 -15.7057 -17.0393 -5.14848 -5.41899 -5.14845 4.25822 GPRESSAVG: 1670000 23.476 -15.6301 -5.46941 -15.2913 -17.2185 -5.10523 -5.5497 -5.14965 4.46621 TIMING: 1670000 CPU: 4561.77, 0.0025851/step Wall: 4561.77, 0.0025851/step, 2.39121 hours remaining, 209.171875 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: 1670000 595.2836 1757.7893 1778.6611 108.6398 -212701.0186 18466.9324 0.0000 0.0000 34578.1077 -155415.6045 299.8793 -189993.7123 -155315.7567 299.2176 155.7245 190.8027 560581.3916 3.6289 3.5746 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 35.9992 120.93 61.0926 120.929 47.6381 44.5108 61.0929 44.5113 -101.297 GPRESSURE: 1671000 49.311 123.872 77.5016 72.223 67.9032 -25.8179 24.8184 148.124 -43.6797 PRESSAVG: 1671000 39.7189 19.5443 3.02645 19.5444 -25.054 18.8376 3.02648 18.8377 8.90141 GPRESSAVG: 1671000 39.6193 19.625 2.71835 19.4954 -25.0538 18.5721 3.45851 19.1037 8.62538 TIMING: 1671000 CPU: 4564.43, 0.00266117/step Wall: 4564.43, 0.00266117/step, 2.46085 hours remaining, 209.171875 MB of memory in use. ENERGY: 1671000 594.9671 1822.8684 1756.5554 110.0845 -212012.5671 18075.8473 0.0000 0.0000 34291.3124 -155360.9319 297.3920 -189652.2443 -155271.9975 299.2585 -5.8866 24.5115 561168.0563 7.8554 7.7303 PRESSURE: 1672000 -107.135 -80.3037 -162.377 -80.3041 152.902 -196.989 -162.376 -196.988 85.3786 GPRESSURE: 1672000 -87.9897 -67.1989 -238.949 -62.2691 225.683 -149.238 -63.5521 -184.102 92.9895 PRESSAVG: 1672000 17.2739 -34.8156 -3.94202 -34.8157 14.0542 -12.2104 -3.94204 -12.2104 -28.355 GPRESSAVG: 1672000 17.356 -35.6115 -3.88704 -34.8569 14.325 -11.6523 -3.99429 -12.1007 -28.6959 TIMING: 1672000 CPU: 4567.01, 0.00258408/step Wall: 4567.01, 0.00258408/step, 2.38884 hours remaining, 209.171875 MB of memory in use. ENERGY: 1672000 605.0610 1738.5982 1773.3693 125.1848 -212323.4104 18265.2933 0.0000 0.0000 34601.2603 -155214.6435 300.0801 -189815.9038 -155115.7805 299.1563 43.7150 76.8942 561585.0051 0.9910 0.9950 LDB: ============= START OF LOAD BALANCING ============== 4571.05 LDB: ============== END OF LOAD BALANCING =============== 4571.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4571.05 LDB: ============= START OF LOAD BALANCING ============== 4571.31 LDB: Largest compute 5842 load 0.022640 is 19.0% of average load 0.119081 LDB: Average compute 0.001348 is 1.1% of average load 0.119081 LDB: TIME 4571.31 LOAD: AVG 0.119081 MAX 0.163463 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.27 MB LDB: TIME 4571.31 LOAD: AVG 0.119081 MAX 0.163463 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 4571.31 LOAD: AVG 0.119081 MAX 0.163463 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4571.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4571.32 PRESSURE: 1673000 55.3595 -51.7232 -35.0215 -51.7211 56.3215 164.105 -35.0226 164.105 13.3822 GPRESSURE: 1673000 100.22 9.40332 -67.6036 -16.7905 85.5464 58.7601 29.6044 173.292 30.0145 PRESSAVG: 1673000 -16.6316 -12.0014 -1.90672 -12.0014 11.1602 35.5115 -1.90671 35.5115 21.2748 GPRESSAVG: 1673000 -16.805 -11.383 -1.59407 -12.4803 11.1278 35.536 -2.0375 35.4415 21.4919 TIMING: 1673000 CPU: 4569.62, 0.00260096/step Wall: 4569.62, 0.00260096/step, 2.40372 hours remaining, 210.070312 MB of memory in use. ENERGY: 1673000 583.2169 1764.4878 1772.6906 97.4258 -212347.0450 18294.8552 0.0000 0.0000 34633.8698 -155200.4988 300.3629 -189834.3686 -155103.9191 300.1666 41.6877 71.9270 561696.2207 5.2678 5.2716 PRESSURE: 1674000 -133.275 -114.652 72.7073 -114.651 -215.348 86.1242 72.7073 86.1248 49.5115 GPRESSURE: 1674000 -91.1403 -23.2629 74.5582 -152.744 -182.166 62.3428 48.5305 101.947 70.496 PRESSAVG: 1674000 -8.39253 -31.8632 3.28227 -31.8632 -18.9476 -0.480081 3.28229 -0.4801 12.9343 GPRESSAVG: 1674000 -8.30725 -32.1607 3.25555 -31.8183 -18.82 -1.52066 3.54424 0.119697 12.7408 TIMING: 1674000 CPU: 4572.19, 0.00257402/step Wall: 4572.19, 0.00257402/step, 2.3781 hours remaining, 210.140625 MB of memory in use. ENERGY: 1674000 597.3526 1826.4391 1734.7124 108.0150 -211876.5453 17928.2051 0.0000 0.0000 34237.1728 -155444.6483 296.9225 -189681.8211 -155345.6119 299.0145 -99.7037 -67.6034 562057.2682 -4.8020 -4.7955 PRESSURE: 1675000 32.2709 -172.06 132.803 -172.06 -144.119 18.1102 132.805 18.1096 -206.122 GPRESSURE: 1675000 16.3131 -173.642 78.8801 -169.185 -91.6381 14.3284 94.7617 16.4679 -138.755 PRESSAVG: 1675000 12.6229 -24.3149 -26.6593 -24.3149 -4.00481 -10.3656 -26.6593 -10.3656 19.7414 GPRESSAVG: 1675000 12.5249 -24.1299 -26.9546 -23.8835 -4.19099 -9.69815 -26.8009 -10.9725 19.8815 TIMING: 1675000 CPU: 4574.77, 0.00257855/step Wall: 4574.77, 0.00257855/step, 2.38158 hours remaining, 210.140625 MB of memory in use. ENERGY: 1675000 548.0789 1818.3772 1725.8135 106.0737 -212052.4506 18056.8990 0.0000 0.0000 34575.2919 -155221.9165 299.8549 -189797.2084 -155125.1515 299.4916 -105.9900 -71.3601 563823.3339 9.4531 9.4052 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 -243.715 -31.6253 -30.1538 -31.6253 -291.749 -45.1539 -30.1531 -45.1539 -30.5996 GPRESSURE: 1676000 -238.516 -45.0278 -19.8387 -44.9164 -254.738 9.72233 -118.894 -73.2788 35.5678 PRESSAVG: 1676000 21.8735 -10.0438 9.89378 -10.0438 -29.4285 -49.3833 9.89379 -49.3833 5.31744 GPRESSAVG: 1676000 22.026 -9.79446 10.0033 -10.1575 -29.5063 -49.736 9.87478 -48.7732 5.17239 TIMING: 1676000 CPU: 4577.83, 0.00306364/step Wall: 4577.83, 0.00306364/step, 2.82876 hours remaining, 210.140625 MB of memory in use. ENERGY: 1676000 628.5696 1828.6984 1753.6210 102.9239 -212167.6076 17985.4229 0.0000 0.0000 34835.8731 -155032.4986 302.1148 -189868.3718 -154940.3207 300.5047 -188.6879 -152.5620 560186.7105 -0.7459 -0.7693 LDB: ============= START OF LOAD BALANCING ============== 4581.87 LDB: ============== END OF LOAD BALANCING =============== 4581.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4581.87 LDB: ============= START OF LOAD BALANCING ============== 4582.13 LDB: Largest compute 5842 load 0.024679 is 20.7% of average load 0.119013 LDB: Average compute 0.001345 is 1.1% of average load 0.119013 LDB: TIME 4582.13 LOAD: AVG 0.119013 MAX 0.168013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.129 MB LDB: TIME 4582.13 LOAD: AVG 0.119013 MAX 0.168013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: TIME 4582.13 LOAD: AVG 0.119013 MAX 0.168013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4582.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4582.14 PRESSURE: 1677000 189.495 18.2103 113.729 18.2099 18.9724 23.3355 113.728 23.336 98.8664 GPRESSURE: 1677000 237.386 -68.5965 84.4754 54.1464 9.42746 52.6164 155.959 -27.2886 142.486 PRESSAVG: 1677000 2.579 21.0499 17.3386 21.0499 4.12751 22.9399 17.3386 22.9398 -2.71719 GPRESSAVG: 1677000 2.57072 20.5522 17.3319 20.8284 4.02439 22.9657 17.3043 22.761 -2.93404 TIMING: 1677000 CPU: 4580.43, 0.00259945/step Wall: 4580.43, 0.00259945/step, 2.39944 hours remaining, 210.242188 MB of memory in use. ENERGY: 1677000 587.3436 1766.0555 1754.3261 92.3254 -212291.9655 18367.6582 0.0000 0.0000 34472.2574 -155251.9992 298.9613 -189724.2566 -155156.3802 299.9636 102.4446 129.7666 562389.2417 1.3298 1.2204 PRESSURE: 1678000 114.619 -87.7898 16.2271 -87.7901 117.446 -152.048 16.2278 -152.047 -91.0429 GPRESSURE: 1678000 127.351 -92.65 -1.50417 -26.8401 176.016 -211.506 18.0993 -163.088 -68.6345 PRESSAVG: 1678000 -6.40531 -4.29793 -7.70814 -4.2979 -23.5927 -7.99381 -7.70818 -7.99381 27.8671 GPRESSAVG: 1678000 -6.35769 -4.53787 -7.54431 -4.00809 -23.6413 -8.07111 -7.81484 -7.97003 27.6867 TIMING: 1678000 CPU: 4583.01, 0.00258312/step Wall: 4583.01, 0.00258312/step, 2.38364 hours remaining, 210.445312 MB of memory in use. ENERGY: 1678000 588.3954 1734.0423 1748.0869 102.3057 -212602.5245 18585.4189 0.0000 0.0000 34445.6984 -155398.5768 298.7310 -189844.2752 -155302.1639 299.1908 47.0074 78.2441 561928.0972 -0.7103 -0.7708 PRESSURE: 1679000 -150.692 86.079 21.3485 86.078 -90.3386 -49.4789 21.3489 -49.4784 -71.1201 GPRESSURE: 1679000 -125.912 68.0103 30.9941 129.26 -37.3447 -104.47 -68.048 -44.1621 -59.6414 PRESSAVG: 1679000 18.5906 -3.10125 20.2341 -3.10124 -7.16444 -2.09968 20.2341 -2.09963 -4.49082 GPRESSAVG: 1679000 18.4166 -2.93637 20.0333 -2.83275 -6.83853 -2.18426 20.3501 -1.84479 -4.34165 TIMING: 1679000 CPU: 4585.6, 0.00258954/step Wall: 4585.6, 0.00258954/step, 2.38885 hours remaining, 210.445312 MB of memory in use. ENERGY: 1679000 588.2386 1760.4985 1752.3699 96.3066 -212104.9923 18088.0471 0.0000 0.0000 34489.2439 -155330.2878 299.1086 -189819.5316 -155236.3490 298.7854 -104.0503 -74.2994 562575.3912 2.3118 2.4121 PRESSURE: 1680000 -78.9444 177.596 -40.8568 177.596 -105.323 57.8525 -40.8568 57.8531 54.8412 GPRESSURE: 1680000 -68.591 199.306 -67.7955 90.5889 -80.9301 96.7407 -44.9216 -11.769 111.083 PRESSAVG: 1680000 15.1151 -11.8028 4.26848 -11.8028 -19.3064 3.48489 4.26853 3.48493 2.48484 GPRESSAVG: 1680000 15.1525 -11.6214 4.44846 -11.8426 -19.2482 3.78246 4.55113 2.80491 2.45205 TIMING: 1680000 CPU: 4588.2, 0.00259429/step Wall: 4588.2, 0.00259429/step, 2.39251 hours remaining, 210.445312 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: 1680000 588.2384 1698.5217 1775.3761 99.6436 -212125.0702 18151.9623 0.0000 0.0000 34137.8500 -155673.4781 296.0611 -189811.3281 -155572.0732 298.4271 -43.1422 -12.8128 562839.4127 -0.5688 -0.5479 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 ============== 4593.92 LDB: ============== END OF LOAD BALANCING =============== 4593.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4593.92 LDB: ============= START OF LOAD BALANCING ============== 4594.18 LDB: Largest compute 5842 load 0.023696 is 19.9% of average load 0.119070 LDB: Average compute 0.001345 is 1.1% of average load 0.119070 LDB: TIME 4594.18 LOAD: AVG 0.11907 MAX 0.165399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.031 MB LDB: TIME 4594.18 LOAD: AVG 0.11907 MAX 0.165399 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.234 MB LDB: TIME 4594.18 LOAD: AVG 0.11907 MAX 0.165399 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4594.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4594.19 PRESSURE: 1681000 -487.084 117.249 -205.898 117.249 -209.299 -12.8905 -205.899 -12.8902 -282.926 GPRESSURE: 1681000 -521.112 165.549 -242.201 23.815 -125.992 -32.736 -298.971 43.7547 -229.306 PRESSAVG: 1681000 -40.2987 -18.8571 -15.426 -18.8571 12.6841 -14.4402 -15.426 -14.4402 18.7046 GPRESSAVG: 1681000 -40.2777 -19.537 -15.9272 -19.0814 12.7114 -14.2264 -15.2624 -14.2062 18.7474 TIMING: 1681000 CPU: 4592.49, 0.00428724/step Wall: 4592.49, 0.00428724/step, 3.9526 hours remaining, 208.773438 MB of memory in use. ENERGY: 1681000 591.6459 1780.0708 1729.0412 92.2678 -212044.0522 17753.0157 0.0000 0.0000 34403.2472 -155694.7637 298.3628 -190098.0109 -155596.6394 298.1866 -326.4365 -292.1365 562046.0978 -2.9700 -2.9396 PRESSURE: 1682000 169.814 -49.7015 66.5599 -49.7024 114.079 37.6861 66.5603 37.6861 -36.6424 GPRESSURE: 1682000 128.909 -83.415 68.9442 47.574 173.309 29.8797 -12.6765 45.157 48.9844 PRESSAVG: 1682000 -1.59458 26.0554 -14.4044 26.0554 6.56582 -14.1806 -14.4044 -14.1806 -3.02323 GPRESSAVG: 1682000 -1.50415 26.0903 -13.7833 26.241 6.54798 -14.2548 -14.7685 -14.2779 -3.05723 TIMING: 1682000 CPU: 4595.07, 0.00258306/step Wall: 4595.07, 0.00258306/step, 2.38072 hours remaining, 208.773438 MB of memory in use. ENERGY: 1682000 594.0776 1790.9655 1722.2437 102.0066 -212785.4140 18382.0106 0.0000 0.0000 34695.0095 -155499.1004 300.8931 -190194.1100 -155409.0924 298.3776 82.4171 117.0677 560079.4521 0.6493 0.6622 PRESSURE: 1683000 151.395 122.93 139.829 122.929 68.2951 86.8583 139.83 86.8587 -22.8588 GPRESSURE: 1683000 163.096 54.5309 112.593 90.7451 100.863 77.698 104.488 93.7264 28.1056 PRESSAVG: 1683000 9.49111 -19.351 7.15913 -19.351 -10.663 -5.54741 7.15913 -5.54742 13.2461 GPRESSAVG: 1683000 9.91948 -19.3133 7.30283 -19.1722 -10.7853 -4.88281 7.61991 -5.91498 12.6845 TIMING: 1683000 CPU: 4597.65, 0.00258254/step Wall: 4597.65, 0.00258254/step, 2.37952 hours remaining, 208.773438 MB of memory in use. ENERGY: 1683000 582.5728 1744.3021 1762.1249 95.3816 -212646.5114 18515.6325 0.0000 0.0000 34214.7940 -155731.7035 296.7284 -189946.4975 -155646.2349 298.3495 65.6105 97.3550 561644.4666 4.0247 3.9396 PRESSURE: 1684000 -249.981 -113.777 -111.76 -113.777 -99.2256 -100.735 -111.759 -100.736 195.453 GPRESSURE: 1684000 -181.63 -86.6466 -155.579 -147.655 -82.9904 -52.1319 -108.089 -101.847 219.843 PRESSAVG: 1684000 -36.7933 -8.88625 20.4774 -8.88625 47.7106 -13.4435 20.4774 -13.4435 6.51693 GPRESSAVG: 1684000 -36.8454 -8.31774 19.9704 -9.55186 47.5048 -13.8926 19.9666 -13.2771 6.87075 TIMING: 1684000 CPU: 4600.23, 0.00257557/step Wall: 4600.23, 0.00257557/step, 2.37239 hours remaining, 208.773438 MB of memory in use. ENERGY: 1684000 588.7241 1699.7993 1745.8574 103.5715 -212412.2170 18212.6856 0.0000 0.0000 34552.7302 -155508.8488 299.6592 -190061.5790 -155419.4270 298.3869 -51.2513 -14.9259 561534.8816 5.8114 5.8434 LDB: ============= START OF LOAD BALANCING ============== 4604.25 LDB: ============== END OF LOAD BALANCING =============== 4604.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4604.25 LDB: ============= START OF LOAD BALANCING ============== 4604.51 LDB: Largest compute 5842 load 0.022856 is 19.2% of average load 0.119072 LDB: Average compute 0.001346 is 1.1% of average load 0.119072 LDB: TIME 4604.52 LOAD: AVG 0.119072 MAX 0.164516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.523 MB LDB: TIME 4604.52 LOAD: AVG 0.119072 MAX 0.164516 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.523 MB LDB: TIME 4604.52 LOAD: AVG 0.119072 MAX 0.164516 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.523 MB LDB: ============== END OF LOAD BALANCING =============== 4604.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4604.52 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: 1685000 -212.073 155.21 62.4849 155.21 -57.382 40.5672 62.4854 40.5659 -165.728 GPRESSURE: 1685000 -187.597 81.8297 42.4056 223.449 11.0892 53.8993 97.342 8.39351 -157.423 PRESSAVG: 1685000 -37.6371 11.049 -19.1934 11.0489 30.5596 8.69695 -19.1934 8.69698 16.7624 GPRESSAVG: 1685000 -37.6694 10.602 -19.3595 11.5581 30.4359 8.34793 -18.8219 9.34222 16.6517 TIMING: 1685000 CPU: 4602.87, 0.00264757/step Wall: 4602.87, 0.00264757/step, 2.43797 hours remaining, 207.316406 MB of memory in use. ENERGY: 1685000 627.8351 1794.0819 1730.1094 107.6752 -212689.4973 18250.0734 0.0000 0.0000 34477.0721 -155702.6502 299.0030 -190179.7223 -155611.6347 298.3779 -145.0610 -111.3102 562818.6339 3.2283 3.1394 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1685000 PRESSURE: 1686000 213.798 73.0571 82.7111 73.0568 -95.8202 -123.578 82.7119 -123.579 307.521 GPRESSURE: 1686000 251.318 12.7688 58.074 70.068 -109.41 -95.1887 53.0101 -70.7926 369.958 PRESSAVG: 1686000 -15.067 5.26471 33.6179 5.26473 24.4334 -4.2154 33.6179 -4.21546 20.1056 GPRESSAVG: 1686000 -14.9674 5.17176 33.8335 5.23127 24.1725 -3.73003 33.7459 -4.73222 20.3444 TIMING: 1686000 CPU: 4605.46, 0.00258925/step Wall: 4605.46, 0.00258925/step, 2.38355 hours remaining, 207.316406 MB of memory in use. ENERGY: 1686000 577.2212 1732.1335 1753.4770 111.6675 -212495.8597 18464.4124 0.0000 0.0000 34587.1319 -155269.8163 299.9575 -189856.9481 -155173.1311 298.9884 141.8328 170.6219 560766.3142 9.8240 9.8498 PRESSURE: 1687000 72.1147 -74.3604 -285.336 -74.3607 -228.926 -103.202 -285.337 -103.204 63.1216 GPRESSURE: 1687000 79.2902 -148.471 -206.031 -75.6419 -194.749 -171.923 -328.62 -90.3075 106.857 PRESSAVG: 1687000 12.3713 14.0187 10.7522 14.0187 30.4914 -4.0253 10.7523 -4.02531 -33.0425 GPRESSAVG: 1687000 12.4544 14.1645 10.0461 13.8117 30.7163 -4.31429 10.8226 -3.82593 -33.0373 TIMING: 1687000 CPU: 4608.05, 0.00258912/step Wall: 4608.05, 0.00258912/step, 2.38271 hours remaining, 207.316406 MB of memory in use. ENERGY: 1687000 601.3600 1767.8166 1745.6951 94.7353 -212348.2029 18224.2436 0.0000 0.0000 34478.7002 -155435.6521 299.0172 -189914.3523 -155336.3497 299.4995 -31.2299 -2.8675 561170.3916 3.2734 3.3778 PRESSURE: 1688000 -154.679 -197.224 -28.1594 -197.225 -15.3563 10.768 -28.1604 10.7695 -246.378 GPRESSURE: 1688000 -95.8846 -172.705 -43.1675 -219.986 24.4446 72.9183 -78.0921 28.517 -247.699 PRESSAVG: 1688000 7.30346 -22.5534 -17.1158 -22.5534 -9.65381 -18.6395 -17.1158 -18.6395 6.98192 GPRESSAVG: 1688000 7.26352 -22.6054 -16.4675 -22.5181 -9.74389 -18.4551 -17.5502 -18.5179 6.96984 TIMING: 1688000 CPU: 4610.64, 0.00258364/step Wall: 4610.64, 0.00258364/step, 2.37695 hours remaining, 207.316406 MB of memory in use. ENERGY: 1688000 616.1726 1768.0837 1776.7878 85.8678 -212182.6240 18045.0512 0.0000 0.0000 34307.4294 -155583.2314 297.5318 -189890.6608 -155487.8250 298.6164 -138.8047 -106.3798 561807.4934 1.5439 1.4965 LDB: ============= START OF LOAD BALANCING ============== 4614.67 LDB: ============== END OF LOAD BALANCING =============== 4614.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4614.67 LDB: ============= START OF LOAD BALANCING ============== 4614.93 LDB: Largest compute 5842 load 0.022820 is 19.2% of average load 0.119037 LDB: Average compute 0.001353 is 1.1% of average load 0.119037 LDB: TIME 4614.93 LOAD: AVG 0.119037 MAX 0.165914 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.164 MB LDB: TIME 4614.93 LOAD: AVG 0.119037 MAX 0.165914 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: TIME 4614.93 LOAD: AVG 0.119037 MAX 0.165914 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4614.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4614.94 PRESSURE: 1689000 61.7087 20.5302 75.1874 20.5301 -275.617 -74.3542 75.1863 -74.3541 -145.548 GPRESSURE: 1689000 86.5588 -10.7366 78.8011 -16.3251 -238.721 -86.8666 129.836 -121.089 -117.734 PRESSAVG: 1689000 23.2001 -20.6865 -4.52404 -20.6866 -14.5091 10.1694 -4.52407 10.1695 -12.9791 GPRESSAVG: 1689000 23.4485 -20.6288 -4.63241 -20.7749 -14.5369 9.71728 -4.45896 10.3904 -13.2036 TIMING: 1689000 CPU: 4613.23, 0.00259477/step Wall: 4613.23, 0.00259477/step, 2.38647 hours remaining, 210.457031 MB of memory in use. ENERGY: 1689000 587.7337 1757.8466 1757.5344 101.5339 -212031.0607 18209.9292 0.0000 0.0000 34495.2762 -155121.2068 299.1609 -189616.4830 -155031.4414 299.0536 -119.8189 -89.9657 564212.5688 -1.4294 -1.4307 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1690000 WRITING COORDINATES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1690000 -186.07 -56.3333 -2.11813 -56.3332 -252.428 91.2698 -2.1186 91.271 -392.93 GPRESSURE: 1690000 -155.248 -31.4786 42.5434 -56.6997 -253.751 72.2545 85.6305 170.507 -326.511 PRESSAVG: 1690000 -8.87546 1.34997 -3.4174 1.34988 20.3891 2.54169 -3.41744 2.54172 -17.4823 GPRESSAVG: 1690000 -8.99041 1.64606 -3.59769 1.17558 20.3301 3.09999 -3.39232 2.18449 -17.3608 TIMING: 1690000 CPU: 4615.85, 0.0026237/step Wall: 4615.85, 0.0026237/step, 2.41234 hours remaining, 210.527344 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: 1690000 618.2317 1777.2273 1738.3460 97.8446 -212020.3903 18006.2063 0.0000 0.0000 34649.9406 -155132.5938 300.5023 -189782.5344 -155036.1262 300.0085 -277.1426 -245.1700 564336.9377 -1.9896 -2.0070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1690000 PRESSURE: 1691000 -367.371 159.791 78.6721 159.79 54.1492 57.0238 78.6716 57.022 178.521 GPRESSURE: 1691000 -288.661 170.255 88.3355 131.096 94.7136 -41.8034 86.5645 112.943 169.949 PRESSAVG: 1691000 -33.4306 -12.8354 11.0176 -12.8354 25.7582 -6.92567 11.0176 -6.92571 17.5335 GPRESSAVG: 1691000 -33.2787 -12.9942 11.0238 -12.8094 25.9802 -7.31781 11.2249 -7.04759 17.206 TIMING: 1691000 CPU: 4618.44, 0.00258241/step Wall: 4618.44, 0.00258241/step, 2.37367 hours remaining, 210.527344 MB of memory in use. ENERGY: 1691000 574.9160 1782.4460 1754.0451 97.9250 -211966.9761 18089.2214 0.0000 0.0000 34659.1260 -155009.2966 300.5819 -189668.4226 -154918.4273 300.0378 -44.9001 -7.9995 561926.1616 3.2870 3.3025 PRESSURE: 1692000 -323.201 92.6218 -84.342 92.6209 -372.932 -28.8851 -84.3419 -28.8858 -342.481 GPRESSURE: 1692000 -315.912 74.1151 -28.1595 78.5915 -361.33 -21.0922 -55.0271 -21.955 -260.182 PRESSAVG: 1692000 -19.2812 19.0128 18.0981 19.0128 -19.1881 9.80594 18.0981 9.806 24.5781 GPRESSAVG: 1692000 -19.2871 19.2901 17.9301 19.2382 -19.4582 10.8377 18.0621 9.92598 24.9673 TIMING: 1692000 CPU: 4621.04, 0.00259997/step Wall: 4621.04, 0.00259997/step, 2.38909 hours remaining, 210.527344 MB of memory in use. ENERGY: 1692000 610.1320 1796.8474 1729.6207 97.6727 -211561.5619 17755.1845 0.0000 0.0000 34472.8538 -155099.2507 298.9665 -189572.1045 -155009.5840 300.1726 -346.2043 -312.4744 563794.4572 -4.6304 -4.5927 LDB: ============= START OF LOAD BALANCING ============== 4625.07 LDB: ============== END OF LOAD BALANCING =============== 4625.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4625.07 LDB: ============= START OF LOAD BALANCING ============== 4625.33 LDB: Largest compute 5842 load 0.023189 is 19.5% of average load 0.119046 LDB: Average compute 0.001353 is 1.1% of average load 0.119046 LDB: TIME 4625.34 LOAD: AVG 0.119046 MAX 0.164069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.43 MB LDB: TIME 4625.34 LOAD: AVG 0.119046 MAX 0.164069 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.434 MB LDB: TIME 4625.34 LOAD: AVG 0.119046 MAX 0.164069 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.434 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4625.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4625.34 PRESSURE: 1693000 -196.331 34.5437 -113.711 34.5436 -139.558 90.9817 -113.712 90.9833 -231.934 GPRESSURE: 1693000 -169.186 98.4621 -81.1174 63.664 -109.501 131.955 -131.292 -1.29474 -185.22 PRESSAVG: 1693000 -3.2953 -7.11717 11.2353 -7.11718 -13.4961 -13.3405 11.2353 -13.3405 18.9224 GPRESSAVG: 1693000 -3.43961 -7.23595 11.9363 -7.00298 -13.2089 -13.6444 11.162 -13.3676 19.0794 TIMING: 1693000 CPU: 4623.63, 0.00259444/step Wall: 4623.63, 0.00259444/step, 2.38328 hours remaining, 208.339844 MB of memory in use. ENERGY: 1693000 591.0190 1782.6414 1743.2192 99.8291 -212246.8585 18134.5749 0.0000 0.0000 34541.5985 -155353.9764 299.5627 -189895.5749 -155265.7522 299.9584 -189.2743 -154.6360 563107.0728 0.7103 0.8103 PRESSURE: 1694000 22.5685 35.9676 114.912 35.9681 -175.799 -180.211 114.913 -180.211 -0.495844 GPRESSURE: 1694000 55.7134 12.949 184.571 18.0423 -142.831 -166.884 17.9023 -132.668 36.4261 PRESSAVG: 1694000 -4.60977 21.7056 13.3693 21.7056 -0.142907 -34.5332 13.3694 -34.5332 -5.53265 GPRESSAVG: 1694000 -4.63915 22.4464 13.0461 21.4866 0.0417931 -34.7744 13.0283 -34.0428 -5.82981 TIMING: 1694000 CPU: 4626.22, 0.00258669/step Wall: 4626.22, 0.00258669/step, 2.37544 hours remaining, 208.339844 MB of memory in use. ENERGY: 1694000 620.6829 1753.2041 1754.3163 106.2012 -212251.1454 18244.0876 0.0000 0.0000 34552.4969 -155220.1564 299.6572 -189772.6533 -155133.7707 299.1154 -51.2422 -16.8972 564083.3698 -3.4284 -3.4757 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1695000 WRITING COORDINATES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1695000 -250.715 108.147 -57.6511 108.146 236.379 -3.51576 -57.6502 -3.5145 101.135 GPRESSURE: 1695000 -184.238 117.444 -79.6476 35.0592 216.893 -25.938 -39.4013 -24.4242 153.639 PRESSAVG: 1695000 15.5293 -7.66829 -8.10287 -7.66826 -21.797 -10.7672 -8.10285 -10.7672 12.9945 GPRESSAVG: 1695000 15.5661 -7.83343 -8.72501 -7.9728 -21.733 -10.2709 -7.55078 -11.3203 13.1577 TIMING: 1695000 CPU: 4628.81, 0.00259364/step Wall: 4628.81, 0.00259364/step, 2.38111 hours remaining, 208.464844 MB of memory in use. ENERGY: 1695000 581.1445 1759.9861 1774.0478 107.1890 -212295.1022 18125.2252 0.0000 0.0000 34582.7509 -155364.7587 299.9195 -189947.5096 -155276.9954 299.5563 28.9332 62.0981 559430.4274 2.2422 2.3303 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1695000 WRITING VELOCITIES TO RESTART FILE AT STEP 1695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1696000 -79.2453 -20.1635 -101.922 -20.1645 279.929 140.603 -101.921 140.604 106.556 GPRESSURE: 1696000 -33.1303 -34.3778 -46.1361 -83.6347 288.846 123.948 -37.607 150.627 154.116 PRESSAVG: 1696000 8.51279 -9.34867 2.49456 -9.34866 3.63713 16.2798 2.49458 16.2798 -2.74014 GPRESSAVG: 1696000 8.43137 -9.49458 2.65191 -8.93737 3.69153 15.9394 2.26509 16.3026 -2.59335 TIMING: 1696000 CPU: 4631.48, 0.00267225/step Wall: 4631.48, 0.00267225/step, 2.45254 hours remaining, 208.464844 MB of memory in use. ENERGY: 1696000 571.6575 1742.8607 1748.5317 92.9369 -212546.5517 18404.0797 0.0000 0.0000 34500.6456 -155485.8397 299.2075 -189986.4853 -155382.2963 298.6851 102.4132 136.6109 561426.7468 3.1366 3.1765 LDB: ============= START OF LOAD BALANCING ============== 4635.52 LDB: ============== END OF LOAD BALANCING =============== 4635.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4635.52 LDB: ============= START OF LOAD BALANCING ============== 4635.78 LDB: Largest compute 5842 load 0.021855 is 18.3% of average load 0.119152 LDB: Average compute 0.001348 is 1.1% of average load 0.119152 LDB: TIME 4635.79 LOAD: AVG 0.119152 MAX 0.1667 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.879 MB LDB: TIME 4635.79 LOAD: AVG 0.119152 MAX 0.1667 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: TIME 4635.79 LOAD: AVG 0.119152 MAX 0.1667 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4635.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4635.79 PRESSURE: 1697000 -196.052 -37.5882 73.3643 -37.5884 -261.791 76.8323 73.365 76.8342 -23.8376 GPRESSURE: 1697000 -184.471 -0.877604 151.199 -19.2491 -260.489 128.055 67.6171 81.2611 63.496 PRESSAVG: 1697000 2.09143 -0.938037 -13.3895 -0.938002 2.46618 32.8557 -13.3895 32.8557 6.15141 GPRESSAVG: 1697000 1.8201 -0.976777 -12.9919 -1.38506 2.45475 33.0197 -13.7223 33.0085 6.18859 TIMING: 1697000 CPU: 4634.09, 0.00260604/step Wall: 4634.09, 0.00260604/step, 2.39104 hours remaining, 209.109375 MB of memory in use. ENERGY: 1697000 616.2041 1807.8247 1744.7195 96.6855 -212125.2036 18091.5461 0.0000 0.0000 34637.6511 -155130.5727 300.3957 -189768.2238 -155038.3470 299.5629 -160.5603 -127.1547 563314.3905 3.5697 3.4878 PRESSURE: 1698000 -142.68 -41.443 69.5032 -41.443 -135.573 47.2977 69.5032 47.2971 -3.91029 GPRESSURE: 1698000 -130.451 2.49891 68.8754 13.1186 -81.6699 14.7308 149.765 -46.1149 20.0017 PRESSAVG: 1698000 11.2638 -26.8265 36.2772 -26.8264 -8.04339 1.92419 36.2772 1.92419 -11.1841 GPRESSAVG: 1698000 11.55 -26.9445 35.915 -26.5174 -8.08452 1.93511 36.3411 1.79476 -11.3037 TIMING: 1698000 CPU: 4636.67, 0.00257625/step Wall: 4636.67, 0.00257625/step, 2.36299 hours remaining, 209.312500 MB of memory in use. ENERGY: 1698000 579.9703 1706.0861 1765.8177 100.5502 -212033.1618 18063.7708 0.0000 0.0000 34512.6098 -155304.3569 299.3113 -189816.9667 -155213.0456 299.6808 -94.0547 -64.0397 563213.2136 -2.6546 -2.6128 PRESSURE: 1699000 89.8719 -51.5154 142.088 -51.5158 166.123 -9.5919 142.088 -9.59133 49.941 GPRESSURE: 1699000 139.202 5.44827 127.726 -58.6331 171.334 -6.33938 148.835 -65.695 97.9581 PRESSAVG: 1699000 10.3074 -13.5567 -31.7063 -13.5566 -15.9175 2.18763 -31.7063 2.18764 8.86468 GPRESSAVG: 1699000 10.4153 -13.6567 -31.4536 -13.7042 -16.0941 1.6938 -31.4339 3.01504 8.74256 TIMING: 1699000 CPU: 4639.26, 0.00258957/step Wall: 4639.26, 0.00258957/step, 2.37449 hours remaining, 209.312500 MB of memory in use. ENERGY: 1699000 566.7180 1778.4132 1724.2744 97.5414 -212298.2711 18409.8928 0.0000 0.0000 34544.3012 -155177.1300 299.5861 -189721.4312 -155083.1506 299.3581 101.9787 136.1648 561773.4154 1.0849 1.0213 PRESSURE: 1700000 -145.829 -55.195 40.1812 -55.1944 135.185 -79.8667 40.182 -79.8677 -295.299 GPRESSURE: 1700000 -108.566 -2.25668 -104.097 -103.51 150.387 -91.2342 55.0218 -88.6938 -236.798 PRESSAVG: 1700000 32.1938 -19.4745 0.216271 -19.4745 9.49646 -20.1432 0.21625 -20.1432 -29.1822 GPRESSAVG: 1700000 32.1925 -19.4249 -0.00729141 -19.2753 9.71635 -20.0056 0.21962 -20.4559 -29.609 TIMING: 1700000 CPU: 4641.84, 0.00258246/step Wall: 4641.84, 0.00258246/step, 2.36725 hours remaining, 209.312500 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: 1700000 603.8467 1740.3311 1761.9920 100.6645 -212140.5552 18036.0804 0.0000 0.0000 34529.1075 -155368.5330 299.4543 -189897.6405 -155275.0106 299.5939 -101.9812 -64.9924 561166.0249 4.1694 4.1000 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 ============== 4645.93 LDB: ============== END OF LOAD BALANCING =============== 4645.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4645.93 LDB: ============= START OF LOAD BALANCING ============== 4646.19 LDB: Largest compute 5842 load 0.023046 is 19.4% of average load 0.119077 LDB: Average compute 0.001350 is 1.1% of average load 0.119077 LDB: TIME 4646.2 LOAD: AVG 0.119077 MAX 0.163127 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.391 MB LDB: TIME 4646.2 LOAD: AVG 0.119077 MAX 0.163127 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: TIME 4646.2 LOAD: AVG 0.119077 MAX 0.163127 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: ============== END OF LOAD BALANCING =============== 4646.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4646.2 PRESSURE: 1701000 127.585 -54.0383 37.9036 -54.0389 -12.6303 -72.0329 37.9037 -72.0334 -161.509 GPRESSURE: 1701000 156.295 -128.87 -22.4148 -0.533127 35.1936 -24.3347 88.7115 -216.493 -133.167 PRESSAVG: 1701000 44.2236 -4.93993 0.325229 -4.93995 6.26691 -9.43396 0.325233 -9.43397 -51.1282 GPRESSAVG: 1701000 44.1055 -5.00603 0.56668 -4.52679 6.29263 -9.73799 0.476138 -9.1279 -51.1163 TIMING: 1701000 CPU: 4644.49, 0.00265614/step Wall: 4644.49, 0.00265614/step, 2.43406 hours remaining, 207.679688 MB of memory in use. ENERGY: 1701000 590.3303 1824.0122 1715.7280 98.5448 -212581.8652 18283.4696 0.0000 0.0000 34539.8093 -155529.9710 299.5471 -190069.7802 -155442.1257 299.1675 -15.5179 19.4406 561609.1095 -0.2126 -0.2394 PRESSURE: 1702000 169.834 97.365 39.9021 97.3649 145.503 -135.078 39.9015 -135.077 227.04 GPRESSURE: 1702000 203.239 20.4124 150.266 138.944 160.481 -154.077 63.9826 -55.11 263.362 PRESSAVG: 1702000 9.45797 0.894816 17.0275 0.894831 -38.9591 5.67194 17.0275 5.67192 14.5075 GPRESSAVG: 1702000 9.33607 0.891787 17.1695 0.777593 -39.2104 5.66121 16.9824 5.6016 14.6921 TIMING: 1702000 CPU: 4647.08, 0.00258942/step Wall: 4647.08, 0.00258942/step, 2.37219 hours remaining, 207.750000 MB of memory in use. ENERGY: 1702000 580.4738 1773.9968 1760.6833 113.3229 -212843.9376 18532.8110 0.0000 0.0000 34509.7908 -155572.8591 299.2868 -190082.6498 -155481.4097 298.7786 180.7921 209.0272 562194.4406 -4.9979 -5.0607 PRESSURE: 1703000 -154.161 36.1093 145.227 36.1093 -196.227 -118.54 145.226 -118.54 47.4847 GPRESSURE: 1703000 -119.715 94.8699 83.5624 26.7558 -170.294 -169.114 169.656 -115.434 83.9564 PRESSAVG: 1703000 -9.28977 3.4244 -12.5587 3.42441 9.31744 1.36732 -12.5587 1.3673 -0.759894 GPRESSAVG: 1703000 -9.1528 3.71649 -12.6494 3.59866 9.61831 1.52491 -12.9109 1.53607 -1.22537 TIMING: 1703000 CPU: 4649.66, 0.00257191/step Wall: 4649.66, 0.00257191/step, 2.35544 hours remaining, 207.750000 MB of memory in use. ENERGY: 1703000 652.0466 1770.3325 1726.1090 108.1646 -212599.8739 18313.6995 0.0000 0.0000 34530.7177 -155498.8040 299.4683 -190029.5217 -155405.3968 298.9209 -100.9677 -68.6840 562633.1355 -0.2441 -0.2533 PRESSURE: 1704000 -226.016 -137.715 38.0699 -137.716 43.591 -20.6638 38.0707 -20.6645 10.0967 GPRESSURE: 1704000 -187.373 -244.707 61.556 -80.993 68.1771 -3.80661 96.7259 -23.6932 44.0598 PRESSAVG: 1704000 25.7641 13.4567 -2.03124 13.4567 -15.5748 -16.6162 -2.03126 -16.6162 2.07672 GPRESSAVG: 1704000 25.8021 13.4171 -2.17211 13.23 -15.551 -16.508 -1.74905 -16.8725 1.99506 TIMING: 1704000 CPU: 4652.23, 0.00257567/step Wall: 4652.23, 0.00257567/step, 2.35817 hours remaining, 207.750000 MB of memory in use. ENERGY: 1704000 626.1642 1818.1971 1761.8238 115.8329 -212346.5627 18228.8083 0.0000 0.0000 34399.7603 -155395.9761 298.3326 -189795.7363 -155306.7976 298.8445 -57.4429 -25.0454 561258.4581 4.0887 4.0820 LDB: ============= START OF LOAD BALANCING ============== 4656.26 LDB: ============== END OF LOAD BALANCING =============== 4656.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4656.26 LDB: ============= START OF LOAD BALANCING ============== 4656.52 LDB: Largest compute 5842 load 0.022265 is 18.7% of average load 0.119010 LDB: Average compute 0.001350 is 1.1% of average load 0.119010 LDB: TIME 4656.52 LOAD: AVG 0.11901 MAX 0.166057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.738 MB LDB: TIME 4656.52 LOAD: AVG 0.11901 MAX 0.166057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: TIME 4656.53 LOAD: AVG 0.11901 MAX 0.166057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.738 MB LDB: ============== END OF LOAD BALANCING =============== 4656.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4656.53 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1705000 WRITING COORDINATES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1705000 -158.231 121.113 -12.2965 121.112 -105.002 10.5394 -12.2963 10.5394 122.259 GPRESSURE: 1705000 -170.425 24.582 -8.60171 138.623 19.2902 -35.3812 28.9439 8.35375 97.951 PRESSAVG: 1705000 -50.0228 10.229 -14.2049 10.229 12.6519 -6.45917 -14.2049 -6.45913 39.6405 GPRESSAVG: 1705000 -50.1169 9.91534 -14.7286 10.7107 12.6452 -6.58282 -14.4555 -6.54571 39.7695 TIMING: 1705000 CPU: 4655.08, 0.00284348/step Wall: 4655.08, 0.00284348/step, 2.60258 hours remaining, 209.746094 MB of memory in use. ENERGY: 1705000 577.3610 1787.9353 1764.2183 95.1037 -212120.2325 17994.3693 0.0000 0.0000 34639.7466 -155261.4982 300.4138 -189901.2448 -155165.0641 299.5245 -46.9915 -17.7279 562199.4744 0.7565 0.7659 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1705000 PRESSURE: 1706000 174.899 -59.1304 60.8683 -59.13 -138.321 -177.142 60.8685 -177.141 359.413 GPRESSURE: 1706000 212.565 -90.2407 119.253 -152.499 -88.7563 -154.716 22.6451 -88.4416 374.509 PRESSAVG: 1706000 -26.2077 -24.3761 28.345 -24.3761 15.7979 -11.0306 28.345 -11.0306 22.3067 GPRESSAVG: 1706000 -26.1299 -23.6111 28.6233 -24.9533 15.8628 -10.8867 28.4297 -10.6257 22.2951 TIMING: 1706000 CPU: 4657.72, 0.00264304/step Wall: 4657.72, 0.00264304/step, 2.41838 hours remaining, 209.746094 MB of memory in use. ENERGY: 1706000 609.1733 1786.2447 1751.2319 104.7501 -212747.8820 18700.1001 0.0000 0.0000 34368.1739 -155428.2079 298.0586 -189796.3818 -155337.0443 299.5372 131.9969 166.1059 561896.5298 3.9656 4.0093 PRESSURE: 1707000 -215.048 38.5759 3.03156 38.5764 -324.168 20.4259 3.03184 20.428 -295.029 GPRESSURE: 1707000 -140.64 56.2945 10.2656 16.9242 -337.541 -100.72 -38.3219 69.5749 -268.23 PRESSAVG: 1707000 14.2583 24.1592 -29.4425 24.1593 7.94275 5.4781 -29.4424 5.47814 -26.9165 GPRESSAVG: 1707000 14.1488 24.1089 -28.7774 24.1569 7.75983 5.63232 -29.3916 5.3741 -26.9508 TIMING: 1707000 CPU: 4660.3, 0.00258043/step Wall: 4660.3, 0.00258043/step, 2.36037 hours remaining, 209.746094 MB of memory in use. ENERGY: 1707000 595.2743 1767.9460 1747.2188 91.1109 -212007.8573 17982.2152 0.0000 0.0000 34489.0504 -155335.0417 299.1069 -189824.0920 -155245.2164 299.2405 -278.0814 -248.8035 562878.5469 -1.5718 -1.6807 PRESSURE: 1708000 -185.259 160.374 -22.0914 160.374 178.011 -272.026 -22.0921 -272.026 -322.924 GPRESSURE: 1708000 -57.5367 133.82 -85.6205 129.265 127.758 -249.813 6.40329 -281.639 -311.003 PRESSAVG: 1708000 20.7445 -2.49025 -12.2861 -2.49023 -40.406 -2.8064 -12.2861 -2.80637 10.4347 GPRESSAVG: 1708000 20.7233 -2.86696 -12.2772 -2.36742 -40.3394 -2.68768 -12.4072 -2.74316 10.5989 TIMING: 1708000 CPU: 4662.87, 0.00257441/step Wall: 4662.87, 0.00257441/step, 2.35415 hours remaining, 209.746094 MB of memory in use. ENERGY: 1708000 637.4000 1757.4267 1734.7500 111.6306 -212386.3102 18107.5954 0.0000 0.0000 34408.2918 -155629.2158 298.4065 -190037.5075 -155544.9740 298.9952 -110.0574 -80.2604 562331.7553 -3.0756 -3.0058 LDB: ============= START OF LOAD BALANCING ============== 4666.9 LDB: ============== END OF LOAD BALANCING =============== 4666.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4666.9 LDB: ============= START OF LOAD BALANCING ============== 4667.16 LDB: Largest compute 5842 load 0.022118 is 18.6% of average load 0.118947 LDB: Average compute 0.001355 is 1.1% of average load 0.118947 LDB: TIME 4667.17 LOAD: AVG 0.118947 MAX 0.165457 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 4667.17 LOAD: AVG 0.118947 MAX 0.165457 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 4667.17 LOAD: AVG 0.118947 MAX 0.165457 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4667.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4667.17 PRESSURE: 1709000 -226.532 113.687 184.045 113.687 -341.947 -271.429 184.045 -271.429 -303.762 GPRESSURE: 1709000 -187.17 141.711 216.514 58.5138 -341.689 -266.72 123.688 -223.067 -248.934 PRESSAVG: 1709000 -7.60012 42.9193 31.6732 42.9193 -10.9548 -40.2662 31.6732 -40.2662 21.9692 GPRESSAVG: 1709000 -7.3602 42.9005 31.0468 42.8754 -11.1437 -40.0667 31.7296 -40.3157 22.1584 TIMING: 1709000 CPU: 4665.46, 0.00259175/step Wall: 4665.46, 0.00259175/step, 2.36929 hours remaining, 207.828125 MB of memory in use. ENERGY: 1709000 571.0871 1742.7422 1772.0022 100.7112 -211961.1401 17799.9823 0.0000 0.0000 34503.1982 -155471.4169 299.2296 -189974.6151 -155378.3539 298.6803 -290.7471 -259.2642 562626.5974 1.1381 1.2182 PRESSURE: 1710000 -203.647 7.11222 217.054 7.11167 -72.8393 -46.3763 217.054 -46.3756 91.411 GPRESSURE: 1710000 -160.989 -68.9521 172.565 76.1282 -34.1652 -34.8609 190.754 -35.0824 108.099 PRESSAVG: 1710000 0.170746 20.884 1.3253 20.884 17.086 11.2634 1.3253 11.2634 -12.2021 GPRESSAVG: 1710000 0.241946 20.8779 1.71986 21.2442 16.838 11.5079 1.74904 11.035 -11.9847 TIMING: 1710000 CPU: 4668.03, 0.00257002/step Wall: 4668.03, 0.00257002/step, 2.34871 hours remaining, 207.828125 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: 1710000 635.7018 1820.9152 1724.1314 90.3967 -212735.3326 18436.3186 0.0000 0.0000 34416.1819 -155611.6869 298.4750 -190027.8688 -155524.4030 298.5128 -61.6917 -29.0185 563456.2045 1.6849 1.6984 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 -108.533 44.5963 -14.207 44.5951 -64.4056 -12.5931 -14.2082 -12.5921 -117.784 GPRESSURE: 1711000 -80.9399 66.0951 -13.867 51.0866 -9.01176 -18.4292 -17.2684 -49.5346 -106.824 PRESSAVG: 1711000 -16.2103 -10.8135 -12.9797 -10.8134 47.2835 7.53444 -12.9796 7.53444 -15.5663 GPRESSAVG: 1711000 -16.273 -10.4899 -13.46 -10.9707 47.6795 7.10632 -12.9228 7.65854 -16.0992 TIMING: 1711000 CPU: 4670.63, 0.00259364/step Wall: 4670.63, 0.00259364/step, 2.36958 hours remaining, 207.828125 MB of memory in use. ENERGY: 1711000 577.2714 1807.2500 1761.1549 108.4110 -212481.2158 18025.4670 0.0000 0.0000 34430.2558 -155771.4057 298.5970 -190201.6615 -155677.8097 297.9034 -96.9075 -65.5918 560459.9623 5.1690 5.1024 PRESSURE: 1712000 60.465 55.0556 -80.0437 55.0559 -9.70543 223.387 -80.0438 223.388 19.4804 GPRESSURE: 1712000 51.7303 13.3155 -13.0189 175.877 45.0433 220.354 -178.721 276.438 72.6737 PRESSAVG: 1712000 -7.28665 12.3287 10.6317 12.3287 -15.2142 1.52421 10.6317 1.5242 26.3942 GPRESSAVG: 1712000 -7.49963 12.6905 10.4336 11.8776 -15.3603 1.50871 10.2401 1.88146 26.7317 TIMING: 1712000 CPU: 4673.21, 0.0025827/step Wall: 4673.21, 0.0025827/step, 2.35886 hours remaining, 207.828125 MB of memory in use. ENERGY: 1712000 594.7138 1788.1449 1763.0531 101.1862 -212354.5267 18160.3915 0.0000 0.0000 34389.6259 -155557.4113 298.2447 -189947.0372 -155463.1858 298.5114 23.4133 56.4825 560279.3804 1.2978 1.2906 LDB: ============= START OF LOAD BALANCING ============== 4677.24 LDB: ============== END OF LOAD BALANCING =============== 4677.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4677.24 LDB: ============= START OF LOAD BALANCING ============== 4677.5 LDB: Largest compute 5842 load 0.022256 is 18.7% of average load 0.119021 LDB: Average compute 0.001352 is 1.1% of average load 0.119021 LDB: TIME 4677.51 LOAD: AVG 0.119021 MAX 0.165204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.422 MB LDB: TIME 4677.51 LOAD: AVG 0.119021 MAX 0.165204 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: TIME 4677.51 LOAD: AVG 0.119021 MAX 0.165204 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.492 MB LDB: ============== END OF LOAD BALANCING =============== 4677.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4677.51 PRESSURE: 1713000 346.098 -53.7356 21.5829 -53.7351 -72.0462 -101.234 21.5836 -101.233 38.498 GPRESSURE: 1713000 389.064 -28.6456 74.4232 -77.6593 -34.1627 -80.1737 -24.997 -36.3526 52.7365 PRESSAVG: 1713000 23.7504 -13.2006 -8.82728 -13.2006 -16.5497 -0.38658 -8.8273 -0.386599 -46.9953 GPRESSAVG: 1713000 23.8399 -13.4974 -8.36992 -12.7798 -16.5083 -0.36829 -8.84499 -0.627393 -47.091 TIMING: 1713000 CPU: 4675.81, 0.00259709/step Wall: 4675.81, 0.00259709/step, 2.37129 hours remaining, 209.167969 MB of memory in use. ENERGY: 1713000 633.6774 1792.6381 1766.2543 108.4457 -212627.6757 18420.8175 0.0000 0.0000 34475.1782 -155430.6645 298.9866 -189905.8427 -155339.1840 299.0231 104.1831 135.8791 561978.6311 -13.2649 -13.2531 PRESSURE: 1714000 61.982 6.51566 82.0007 6.51619 -0.206889 -96.5724 82.0003 -96.5732 72.2966 GPRESSURE: 1714000 141.101 14.0341 -20.657 -102.535 65.855 -102.955 173.69 -46.8479 28.0842 PRESSAVG: 1714000 13.2338 20.8723 -2.8156 20.8723 -36.6446 -30.3326 -2.8156 -30.3326 24.8715 GPRESSAVG: 1714000 13.1184 20.948 -2.98601 20.5201 -36.2904 -30.2245 -2.7733 -30.6677 24.7956 TIMING: 1714000 CPU: 4678.4, 0.00258968/step Wall: 4678.4, 0.00258968/step, 2.3638 hours remaining, 209.167969 MB of memory in use. ENERGY: 1714000 602.8412 1779.8538 1727.4184 97.6056 -212975.5389 18457.2296 0.0000 0.0000 34320.4194 -155990.1710 297.6445 -190310.5903 -155903.6035 298.1382 44.6906 78.3468 560423.6714 0.4869 0.5412 PRESSURE: 1715000 -234.121 -59.0324 -106.173 -59.032 -154.885 200.613 -106.173 200.613 -41.7568 GPRESSURE: 1715000 -187.207 -170.77 -97.9839 8.88706 -128.207 220.866 -117.967 198.878 -7.00415 PRESSAVG: 1715000 -25.1949 -16.035 -14.0283 -16.0351 6.75593 -2.92057 -14.0283 -2.92064 40.2356 GPRESSAVG: 1715000 -25.4774 -16.3073 -13.6017 -15.7566 6.76781 -3.15252 -14.2146 -2.61877 40.3096 TIMING: 1715000 CPU: 4680.98, 0.00258502/step Wall: 4680.98, 0.00258502/step, 2.35883 hours remaining, 209.167969 MB of memory in use. ENERGY: 1715000 569.7373 1777.0488 1770.2296 106.9619 -212509.4706 18006.2379 0.0000 0.0000 34674.5056 -155604.7494 300.7153 -190279.2550 -155507.7023 298.2527 -143.5878 -107.4727 560927.0241 7.2656 7.2000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1715000 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: 1716000 -418.922 62.5901 -23.2454 62.59 34.0683 -3.31793 -23.2459 -3.31634 -108.99 GPRESSURE: 1716000 -363.969 70.1126 -75.3296 -29.1773 90.8766 -22.069 14.4362 -59.0735 -123.016 PRESSAVG: 1716000 -46.0209 29.4022 -11.1982 29.4022 9.86279 -8.51805 -11.1982 -8.51806 24.6848 GPRESSAVG: 1716000 -45.8971 29.1319 -11.8352 29.4374 9.59089 -8.60221 -11.1605 -8.85208 24.6752 TIMING: 1716000 CPU: 4683.63, 0.00264761/step Wall: 4683.63, 0.00264761/step, 2.41521 hours remaining, 209.167969 MB of memory in use. ENERGY: 1716000 617.1244 1808.0686 1738.2560 86.4022 -212255.6468 18116.2115 0.0000 0.0000 34476.0731 -155413.5110 298.9944 -189889.5841 -155327.8560 299.0027 -164.6146 -132.0360 562967.4868 -3.8244 -3.8770 LDB: ============= START OF LOAD BALANCING ============== 4687.66 LDB: ============== END OF LOAD BALANCING =============== 4687.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4687.66 LDB: ============= START OF LOAD BALANCING ============== 4687.92 LDB: Largest compute 5842 load 0.022455 is 18.9% of average load 0.119091 LDB: Average compute 0.001354 is 1.1% of average load 0.119091 LDB: TIME 4687.93 LOAD: AVG 0.119091 MAX 0.165552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.48 MB LDB: TIME 4687.93 LOAD: AVG 0.119091 MAX 0.165552 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.48 MB LDB: TIME 4687.93 LOAD: AVG 0.119091 MAX 0.165552 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4687.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4687.94 PRESSURE: 1717000 117.236 -37.9081 108.525 -37.9082 -149.444 222.841 108.525 222.84 -159.741 GPRESSURE: 1717000 101.385 -29.432 158.528 -97.8316 -91.1764 214.811 -3.3059 171.051 -108.663 PRESSAVG: 1717000 -10.3385 17.6187 4.60818 17.6187 7.54533 26.5922 4.60817 26.5923 -3.03857 GPRESSAVG: 1717000 -10.3308 17.8549 4.74507 17.4308 7.52957 26.6521 4.61156 26.6458 -3.01584 TIMING: 1717000 CPU: 4686.23, 0.00260086/step Wall: 4686.23, 0.00260086/step, 2.37184 hours remaining, 208.855469 MB of memory in use. ENERGY: 1717000 596.9315 1768.5418 1735.4043 106.7466 -212435.7396 18174.2703 0.0000 0.0000 34406.0040 -155647.8410 298.3867 -190053.8451 -155549.4721 298.2851 -63.9832 -32.8181 560376.4691 -1.9439 -1.9390 PRESSURE: 1718000 -73.2219 15.8541 -28.2289 15.8529 -127.545 84.5976 -28.2293 84.5976 52.2111 GPRESSURE: 1718000 -68.4356 -13.1094 -37.5334 15.0481 -72.7451 53.9052 -44.6597 16.7374 92.0259 PRESSAVG: 1718000 -24.6617 -10.3616 -2.77477 -10.3616 21.0426 25.6132 -2.77476 25.6132 14.4357 GPRESSAVG: 1718000 -24.7288 -10.4889 -2.55858 -10.2519 21.2076 25.4242 -2.77654 25.7971 14.5994 TIMING: 1718000 CPU: 4688.81, 0.00257799/step Wall: 4688.81, 0.00257799/step, 2.35027 hours remaining, 209.058594 MB of memory in use. ENERGY: 1718000 600.1686 1780.1008 1770.7293 100.1610 -211844.4995 17960.2277 0.0000 0.0000 34299.3085 -155333.8035 297.4614 -189633.1120 -155237.2609 298.9752 -49.5186 -16.3849 563633.4819 3.6056 3.6927 PRESSURE: 1719000 33.3665 -85.123 39.3228 -85.1221 212.51 170.39 39.3233 170.39 200.547 GPRESSURE: 1719000 49.273 3.77665 52.4051 -32.667 253.023 129.396 17.8639 160.011 227.563 PRESSAVG: 1719000 -9.58097 12.2446 -12.5991 12.2446 -9.90536 12.0742 -12.5991 12.0743 23.7048 GPRESSAVG: 1719000 -9.63912 12.4615 -12.7036 11.7763 -9.87131 12.0583 -12.414 12.4235 23.6325 TIMING: 1719000 CPU: 4691.38, 0.00257454/step Wall: 4691.38, 0.00257454/step, 2.3464 hours remaining, 209.058594 MB of memory in use. ENERGY: 1719000 634.0235 1796.3252 1739.5272 102.8027 -212736.0795 18531.1119 0.0000 0.0000 34509.8286 -155422.4604 299.2871 -189932.2890 -155328.2099 299.4205 148.8078 176.6197 560243.1819 1.4061 1.3740 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 PRESSURE: 1720000 -124.004 -37.9881 127.182 -37.9882 47.1651 -50.8843 127.181 -50.8846 259.229 GPRESSURE: 1720000 -94.4845 -28.5356 114.341 -66.514 54.7076 -109.601 154.495 -79.6809 328.831 PRESSAVG: 1720000 15.9113 -24.7638 14.4704 -24.7638 -27.6248 7.68631 14.4704 7.68633 7.19098 GPRESSAVG: 1720000 16.1504 -24.5697 14.7557 -24.831 -27.9108 7.2467 14.3932 7.4296 7.24512 TIMING: 1720000 CPU: 4694.01, 0.00262421/step Wall: 4694.01, 0.00262421/step, 2.39095 hours remaining, 209.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1720000 595.4421 1781.4756 1772.2590 100.3649 -212732.4873 18436.9943 0.0000 0.0000 34512.5623 -155533.3890 299.3108 -190045.9513 -155443.4091 298.6899 60.7969 96.3513 562138.8391 -1.5075 -1.5051 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1720000 LDB: ============= START OF LOAD BALANCING ============== 4698.04 LDB: ============== END OF LOAD BALANCING =============== 4698.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4698.04 LDB: ============= START OF LOAD BALANCING ============== 4698.3 LDB: Largest compute 5842 load 0.022273 is 18.7% of average load 0.119002 LDB: Average compute 0.001355 is 1.1% of average load 0.119002 LDB: TIME 4698.31 LOAD: AVG 0.119002 MAX 0.165436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.086 MB LDB: TIME 4698.31 LOAD: AVG 0.119002 MAX 0.165436 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.086 MB LDB: TIME 4698.31 LOAD: AVG 0.119002 MAX 0.165436 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.086 MB LDB: ============== END OF LOAD BALANCING =============== 4698.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4698.31 PRESSURE: 1721000 -61.3873 -80.0037 56.5379 -80.0041 -67.634 50.8826 56.537 50.8823 -228.952 GPRESSURE: 1721000 -12.8567 -80.8958 94.6726 -91.7324 -60.5618 67.6022 78.128 9.20923 -181.248 PRESSAVG: 1721000 -18.6752 15.1115 14.6467 15.1115 20.5348 -0.219179 14.6467 -0.219208 22.6795 GPRESSAVG: 1721000 -18.9181 15.0781 14.0406 15.3914 20.6567 0.310248 15.0704 -0.632427 22.7302 TIMING: 1721000 CPU: 4696.6, 0.00259325/step Wall: 4696.6, 0.00259325/step, 2.36202 hours remaining, 208.339844 MB of memory in use. ENERGY: 1721000 593.6321 1757.6815 1752.9099 100.4275 -212060.4258 17894.7784 0.0000 0.0000 34540.4341 -155420.5623 299.5526 -189960.9964 -155325.3096 298.8954 -119.3244 -84.8889 560840.3485 8.1797 8.1563 PRESSURE: 1722000 -195.549 204.758 -249.28 204.759 11.6049 -24.3333 -249.279 -24.3334 -119.752 GPRESSURE: 1722000 -135.273 278.139 -181.437 228.871 42.5029 46.4505 -240.845 -85.1547 -116.05 PRESSAVG: 1722000 14.2913 26.7014 0.494589 26.7014 -25.8902 1.22956 0.494563 1.22957 -1.54608 GPRESSAVG: 1722000 14.6599 26.4981 0.848141 26.7395 -26.3024 1.32173 0.103635 1.74433 -1.66732 TIMING: 1722000 CPU: 4699.18, 0.00257513/step Wall: 4699.18, 0.00257513/step, 2.3448 hours remaining, 208.542969 MB of memory in use. ENERGY: 1722000 589.3515 1820.0437 1735.1939 103.8989 -212649.2656 18216.6052 0.0000 0.0000 34585.0144 -155599.1581 299.9392 -190184.1725 -155498.6843 298.5301 -101.2321 -69.6067 561426.5990 -4.3816 -4.4366 PRESSURE: 1723000 -245.128 -100.218 162.244 -100.219 70.4068 44.4932 162.244 44.4932 143.536 GPRESSURE: 1723000 -253.184 -41.1114 151.634 -149.145 149.923 32.9852 116.661 12.6197 184.597 PRESSAVG: 1723000 45.2607 14.4115 6.35712 14.4115 -5.93593 3.19559 6.35713 3.19557 -22.3392 GPRESSAVG: 1723000 44.9486 14.7498 6.76565 13.8967 -5.43184 2.84534 6.28201 3.11301 -22.3892 TIMING: 1723000 CPU: 4701.76, 0.00258437/step Wall: 4701.76, 0.00258437/step, 2.3525 hours remaining, 208.542969 MB of memory in use. ENERGY: 1723000 600.7633 1776.6876 1735.3867 100.6012 -212678.5183 18320.9651 0.0000 0.0000 34598.1063 -155546.0082 300.0527 -190144.1145 -155450.4163 298.1274 -10.3950 27.1121 562153.8202 5.6618 5.7092 PRESSURE: 1724000 -89.2752 -116.631 -162.427 -116.63 -246.324 107.104 -162.427 107.105 -179.743 GPRESSURE: 1724000 -36.818 -27.0503 -241.402 -151.668 -202.422 199.883 -42.4317 72.372 -178.966 PRESSAVG: 1724000 22.0856 -38.133 19.1656 -38.133 -32.5104 -23.4115 19.1656 -23.4115 17.8675 GPRESSAVG: 1724000 22.3055 -38.1831 18.3631 -38.2831 -32.9304 -23.2327 19.553 -23.7121 17.7739 TIMING: 1724000 CPU: 4704.35, 0.00258856/step Wall: 4704.35, 0.00258856/step, 2.35559 hours remaining, 208.542969 MB of memory in use. ENERGY: 1724000 619.7239 1792.6257 1768.7951 109.4714 -212157.5348 18038.1995 0.0000 0.0000 34323.3536 -155505.3656 297.6699 -189828.7192 -155408.9954 298.7752 -171.7808 -139.4021 560952.8426 2.4809 2.3830 LDB: ============= START OF LOAD BALANCING ============== 4708.38 LDB: ============== END OF LOAD BALANCING =============== 4708.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4708.39 LDB: ============= START OF LOAD BALANCING ============== 4708.65 LDB: Largest compute 5842 load 0.022767 is 19.1% of average load 0.119013 LDB: Average compute 0.001348 is 1.1% of average load 0.119013 LDB: TIME 4708.65 LOAD: AVG 0.119013 MAX 0.16427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.594 MB LDB: TIME 4708.65 LOAD: AVG 0.119013 MAX 0.16427 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.594 MB LDB: TIME 4708.65 LOAD: AVG 0.119013 MAX 0.16427 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.594 MB LDB: ============== END OF LOAD BALANCING =============== 4708.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4708.66 PRESSURE: 1725000 7.97774 62.8151 201.018 62.8147 -42.9916 -116.287 201.017 -116.285 -123.395 GPRESSURE: 1725000 58.6656 80.5224 206.446 0.91536 -65.0969 -75.7424 208.719 -118.069 -50.7685 PRESSAVG: 1725000 -20.6673 -26.1341 15.1633 -26.1341 20.2452 -12.6509 15.1632 -12.6509 -4.18385 GPRESSAVG: 1725000 -20.6313 -26.089 15.187 -25.4156 20.3658 -12.3458 15.0013 -13.0926 -4.25125 TIMING: 1725000 CPU: 4706.95, 0.00259783/step Wall: 4706.95, 0.00259783/step, 2.3633 hours remaining, 211.285156 MB of memory in use. ENERGY: 1725000 625.0111 1809.0776 1722.5946 99.6141 -212321.5548 18317.3447 0.0000 0.0000 34306.4199 -155441.4928 297.5231 -189747.9127 -155343.3977 299.0998 -52.8029 -19.0666 561103.3002 -1.5353 -1.5056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1725000 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: 1726000 10.8955 -122.527 -135.651 -122.527 -13.0649 -29.6281 -135.652 -29.6293 -153.079 GPRESSURE: 1726000 4.89944 -84.1163 -103.026 -75.3926 7.40638 -22.4233 -163.706 8.77218 -68.5049 PRESSAVG: 1726000 0.633615 -13.102 -18.0693 -13.102 14.4362 -2.87996 -18.0693 -2.87998 -1.98563 GPRESSAVG: 1726000 0.709394 -13.2329 -17.848 -13.44 14.4198 -3.10264 -18.1003 -2.70159 -2.03436 TIMING: 1726000 CPU: 4709.55, 0.00259993/step Wall: 4709.55, 0.00259993/step, 2.3645 hours remaining, 211.484375 MB of memory in use. ENERGY: 1726000 577.5518 1771.7026 1735.7170 107.3812 -212810.6415 18298.2963 0.0000 0.0000 34432.1385 -155887.8539 298.6134 -190319.9925 -155795.2224 297.8125 -51.7494 -18.7330 561617.8796 4.3614 4.3649 PRESSURE: 1727000 -250.391 86.085 -67.1043 86.0844 -113.125 -166.501 -67.1028 -166.5 -324.053 GPRESSURE: 1727000 -176.96 27.3757 46.8111 63.3392 -102.938 -182.581 -93.0878 -165.772 -310.965 PRESSAVG: 1727000 12.5392 10.4003 2.40726 10.4003 1.56772 13.1117 2.40727 13.1118 -17.0263 GPRESSAVG: 1727000 12.5883 10.2975 2.1561 10.2692 1.67165 13.5961 2.52846 12.923 -16.9964 TIMING: 1727000 CPU: 4712.13, 0.00258373/step Wall: 4712.13, 0.00258373/step, 2.34904 hours remaining, 211.484375 MB of memory in use. ENERGY: 1727000 592.0228 1780.0224 1738.7490 101.3094 -212143.5400 18032.6231 0.0000 0.0000 34346.1758 -155552.6374 297.8678 -189898.8132 -155462.0243 297.4155 -229.1896 -196.9542 562312.4375 -0.9731 -0.9121 PRESSURE: 1728000 72.9258 121.131 15.5601 121.131 -69.0932 -66.1049 15.5606 -66.1031 230.644 GPRESSURE: 1728000 132.719 175.381 -102.797 127.554 -6.98103 -49.9421 64.7329 -70.1743 202.182 PRESSAVG: 1728000 19.0223 2.86689 11.3198 2.86689 -25.1868 -15.0179 11.3198 -15.0179 35.0551 GPRESSAVG: 1728000 19.1512 3.02384 11.4953 2.82029 -25.2695 -15.4698 11.668 -14.8431 35.2492 TIMING: 1728000 CPU: 4714.72, 0.00258567/step Wall: 4714.72, 0.00258567/step, 2.35009 hours remaining, 211.484375 MB of memory in use. ENERGY: 1728000 583.9428 1805.2553 1732.1250 109.4654 -212382.2548 18190.0700 0.0000 0.0000 34302.4543 -155658.9419 297.4887 -189961.3962 -155562.6696 298.9766 78.1588 109.3064 560622.4892 9.6302 9.7103 LDB: ============= START OF LOAD BALANCING ============== 4718.75 LDB: ============== END OF LOAD BALANCING =============== 4718.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4718.75 LDB: ============= START OF LOAD BALANCING ============== 4719.01 LDB: Largest compute 5842 load 0.024098 is 20.2% of average load 0.119011 LDB: Average compute 0.001341 is 1.1% of average load 0.119011 LDB: TIME 4719.01 LOAD: AVG 0.119011 MAX 0.166781 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.293 MB LDB: TIME 4719.01 LOAD: AVG 0.119011 MAX 0.166781 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.492 MB LDB: TIME 4719.01 LOAD: AVG 0.119011 MAX 0.166781 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4719.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4719.02 PRESSURE: 1729000 226.096 -122.327 40.0832 -122.325 116.995 244.806 40.0841 244.805 -151.734 GPRESSURE: 1729000 255.478 -127.74 20.238 -86.5401 137.939 230.328 -33.8098 205.802 -88.6846 PRESSAVG: 1729000 -39.8611 -17.4897 4.29938 -17.4897 37.248 -3.01244 4.29936 -3.01244 15.5105 GPRESSAVG: 1729000 -39.8279 -17.5818 4.49457 -17.3939 37.4523 -2.8703 3.82101 -3.12302 15.385 TIMING: 1729000 CPU: 4717.31, 0.00259443/step Wall: 4717.31, 0.00259443/step, 2.35733 hours remaining, 208.597656 MB of memory in use. ENERGY: 1729000 610.9738 1719.7636 1779.3793 111.7057 -212623.0345 18474.3785 0.0000 0.0000 34407.6673 -155519.1663 298.4011 -189926.8336 -155419.6652 298.5452 63.7856 101.5775 560397.1571 4.2991 4.3365 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: 1730000 92.7933 48.9568 -32.4872 48.9565 -233.578 0.18674 -32.4873 0.18595 -10.5779 GPRESSURE: 1730000 61.5904 6.97256 -109.052 49.0125 -137.715 82.1355 -0.0260096 -55.1912 21.5376 PRESSAVG: 1730000 -10.3147 -15.1398 -8.41899 -15.1398 1.5447 7.18593 -8.419 7.18593 18.9845 GPRESSAVG: 1730000 -10.4034 -14.8507 -8.61409 -14.8541 1.55803 7.45246 -8.67401 6.97211 18.8361 TIMING: 1730000 CPU: 4720.47, 0.00316144/step Wall: 4720.47, 0.00316144/step, 2.87164 hours remaining, 208.800781 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: 1730000 618.3534 1743.4088 1731.4355 102.8216 -212576.2187 18369.6858 0.0000 0.0000 34622.9871 -155387.5266 300.2685 -190010.5137 -155294.0339 298.7258 -50.4543 -18.1956 561613.7165 3.4049 3.3302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1730000 PRESSURE: 1731000 7.76217 -64.3999 146.463 -64.3999 3.85393 -0.431196 146.463 -0.432958 -34.1999 GPRESSURE: 1731000 -26.5229 -23.9224 203.29 -52.6906 81.1647 -44.7051 72.8026 116.469 8.98457 PRESSAVG: 1731000 35.4362 -32.2165 6.35418 -32.2165 -6.92752 12.7567 6.35419 12.7567 -20.8851 GPRESSAVG: 1731000 35.3223 -32.2956 6.48341 -32.3931 -6.70849 12.5809 6.43407 13.72 -20.8929 TIMING: 1731000 CPU: 4723.07, 0.00259769/step Wall: 4723.07, 0.00259769/step, 2.35885 hours remaining, 208.800781 MB of memory in use. ENERGY: 1731000 588.9070 1783.1172 1734.6963 118.4077 -212427.6089 18257.1043 0.0000 0.0000 34503.0751 -155442.3013 299.2286 -189945.3764 -155348.7042 299.0864 -7.5279 21.2088 561541.7367 2.5412 2.5736 PRESSURE: 1732000 -71.5825 -79.7646 -99.4959 -79.765 -5.10774 6.71117 -99.4965 6.71085 -200.061 GPRESSURE: 1732000 6.34918 -63.0392 -103.321 -44.8442 -23.9175 36.2453 -96.5846 -75.8262 -160.287 PRESSAVG: 1732000 11.9226 -21.227 3.88382 -21.227 0.943952 -13.1918 3.88379 -13.1918 -7.98968 GPRESSAVG: 1732000 11.7316 -21.1977 4.11164 -21.4626 0.927249 -13.3013 3.30089 -13.3487 -7.93289 TIMING: 1732000 CPU: 4725.64, 0.00256796/step Wall: 4725.64, 0.00256796/step, 2.33114 hours remaining, 208.800781 MB of memory in use. ENERGY: 1732000 603.2113 1720.5257 1761.1237 100.2735 -212510.7804 18285.5840 0.0000 0.0000 34706.7851 -155333.2772 300.9952 -190040.0623 -155229.7252 299.0737 -92.2503 -59.2853 561343.2931 1.6256 1.5753 LDB: ============= START OF LOAD BALANCING ============== 4729.67 LDB: ============== END OF LOAD BALANCING =============== 4729.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4729.67 LDB: ============= START OF LOAD BALANCING ============== 4729.93 LDB: Largest compute 5842 load 0.023608 is 19.8% of average load 0.119108 LDB: Average compute 0.001350 is 1.1% of average load 0.119108 LDB: TIME 4729.93 LOAD: AVG 0.119108 MAX 0.165054 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.438 MB LDB: TIME 4729.93 LOAD: AVG 0.119108 MAX 0.165054 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: TIME 4729.93 LOAD: AVG 0.119108 MAX 0.165054 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: ============== END OF LOAD BALANCING =============== 4729.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4729.94 PRESSURE: 1733000 381.768 -5.43337 73.8858 -5.4334 -257.051 144.514 73.886 144.515 -101.575 GPRESSURE: 1733000 340.791 -21.3693 95.1958 -43.4587 -176.027 93.848 110.209 140.64 -35.7034 PRESSAVG: 1733000 16.4055 -13.4925 -0.502461 -13.4925 -33.4766 -10.9282 -0.502463 -10.9282 -19.5685 GPRESSAVG: 1733000 16.3764 -13.5147 -0.593471 -13.3973 -33.4866 -10.6105 0.170594 -11.5288 -19.3793 TIMING: 1733000 CPU: 4728.22, 0.00258269/step Wall: 4728.22, 0.00258269/step, 2.34379 hours remaining, 210.390625 MB of memory in use. ENERGY: 1733000 598.6889 1791.6339 1752.4345 113.0420 -212379.7607 18316.2835 0.0000 0.0000 34564.5951 -155243.0828 299.7621 -189807.6779 -155148.8370 299.3048 7.7137 43.0201 562301.1222 -12.2132 -12.1632 PRESSURE: 1734000 71.8943 174.301 44.3431 174.301 474.498 -3.01803 44.3431 -3.01866 239.05 GPRESSURE: 1734000 150.841 75.4632 120.072 130.336 465.418 -9.39908 -24.2055 -77.1297 265.696 PRESSAVG: 1734000 22.565 1.97258 -14.6995 1.97255 -2.98871 -12.5745 -14.6995 -12.5745 -20.5886 GPRESSAVG: 1734000 22.5142 1.5814 -14.4 1.91707 -2.98384 -12.6495 -15.0392 -12.2101 -20.6062 TIMING: 1734000 CPU: 4730.79, 0.00257119/step Wall: 4730.79, 0.00257119/step, 2.33264 hours remaining, 210.593750 MB of memory in use. ENERGY: 1734000 574.0697 1757.4055 1793.1408 114.4044 -212906.1838 18623.1693 0.0000 0.0000 34572.8261 -155471.1679 299.8335 -190043.9940 -155391.3546 299.4348 261.8140 293.9851 561509.9738 -0.3374 -0.3586 PRESSURE: 1735000 -314.416 103.924 89.4154 103.924 -23.04 -155.949 89.4161 -155.949 -305.675 GPRESSURE: 1735000 -177.664 178.24 36.3236 66.5592 -46.4927 -188.02 93.7395 -71.5086 -309.818 PRESSAVG: 1735000 21.0632 4.22293 -35.883 4.22288 7.0291 -18.5275 -35.883 -18.5275 -19.4352 GPRESSAVG: 1735000 21.1911 4.47943 -35.6307 4.45871 7.02787 -18.7477 -35.9765 -18.6655 -19.5579 TIMING: 1735000 CPU: 4733.37, 0.0025808/step Wall: 4733.37, 0.0025808/step, 2.34064 hours remaining, 210.593750 MB of memory in use. ENERGY: 1735000 621.0849 1801.5370 1777.3309 106.9524 -211910.0919 17971.7819 0.0000 0.0000 34564.8251 -155066.5796 299.7641 -189631.4047 -154976.7835 299.5125 -214.3771 -177.9915 562896.4267 2.8857 2.8870 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 90.3987 -54.2743 44.9896 -54.2749 146.469 -91.1821 44.9901 -91.1817 30.3763 GPRESSURE: 1736000 163.493 -58.8483 3.79734 -21.4153 156.918 -139.466 29.0316 -80.6305 32.4809 PRESSAVG: 1736000 13.6736 14.8814 15.2977 14.8814 22.8208 -16.0098 15.2977 -16.0098 -37.4292 GPRESSAVG: 1736000 13.2467 15.055 14.8609 14.5351 22.7869 -15.8497 15.4411 -16.2025 -37.1536 TIMING: 1736000 CPU: 4735.99, 0.00261731/step Wall: 4735.99, 0.00261731/step, 2.37302 hours remaining, 210.593750 MB of memory in use. ENERGY: 1736000 610.2422 1792.6384 1740.3764 104.7612 -212308.7444 18361.8567 0.0000 0.0000 34638.7393 -155060.1303 300.4051 -189698.8696 -154967.6753 300.3357 89.0814 117.6305 561719.7590 -0.3116 -0.3733 LDB: ============= START OF LOAD BALANCING ============== 4740.02 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4740.02 LDB: =============== DONE WITH MIGRATION ================ 4740.02 LDB: ============= START OF LOAD BALANCING ============== 4740.28 LDB: Largest compute 5842 load 0.022777 is 19.1% of average load 0.119073 LDB: Average compute 0.001344 is 1.1% of average load 0.119073 LDB: TIME 4740.28 LOAD: AVG 0.119073 MAX 0.167614 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.008 MB LDB: TIME 4740.28 LOAD: AVG 0.119073 MAX 0.167614 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 4740.28 LOAD: AVG 0.119073 MAX 0.167614 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: ============== END OF LOAD BALANCING =============== 4740.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4740.29 PRESSURE: 1737000 -51.214 170.224 -48.2774 170.223 -195.96 134.284 -48.2782 134.284 -93.977 GPRESSURE: 1737000 -11.5511 180.955 -60.2036 159.936 -178.927 171.581 -35.6477 135.334 -60.3869 PRESSAVG: 1737000 1.59929 7.20072 18.4772 7.20073 0.30345 -17.646 18.4772 -17.646 -11.0167 GPRESSAVG: 1737000 2.01322 6.72948 18.9887 7.5439 0.194929 -17.573 18.3345 -17.895 -11.4489 TIMING: 1737000 CPU: 4738.58, 0.00258572/step Wall: 4738.58, 0.00258572/step, 2.34367 hours remaining, 209.167969 MB of memory in use. ENERGY: 1737000 592.8026 1824.8983 1754.5639 94.8021 -211873.0073 17998.4607 0.0000 0.0000 34617.3567 -154990.1231 300.2197 -189607.4797 -154896.4895 299.6313 -113.7170 -83.6216 563338.9975 -3.0380 -3.0802 PRESSURE: 1738000 309.418 -73.2312 -34.6472 -73.2312 207.99 -128.043 -34.6477 -128.043 447.487 GPRESSURE: 1738000 312.352 -119.06 -19.8705 -58.3149 230.174 -156.843 -10.4457 -122.657 517.651 PRESSAVG: 1738000 34.7057 -25.2282 0.191248 -25.2282 -8.5776 28.4127 0.191254 28.4128 -21.6607 GPRESSAVG: 1738000 34.2249 -25.4363 -0.190059 -24.9153 -8.22597 28.1972 0.196005 28.8198 -21.5294 TIMING: 1738000 CPU: 4741.15, 0.00257797/step Wall: 4741.15, 0.00257797/step, 2.33593 hours remaining, 209.167969 MB of memory in use. ENERGY: 1738000 606.0698 1800.2911 1768.6699 111.0791 -212651.4758 18723.1687 0.0000 0.0000 34728.4641 -154913.7331 301.1833 -189642.1972 -154819.9568 299.7099 321.6318 353.3924 560069.5165 1.4891 1.4898 PRESSURE: 1739000 71.9105 8.38421 -93.7639 8.38508 297.892 50.6189 -93.7644 50.6206 -232.463 GPRESSURE: 1739000 93.365 22.9208 -110.577 53.2848 292.014 54.361 -64.5035 7.77341 -152.033 PRESSAVG: 1739000 -16.2224 22.9974 -14.96 22.9974 38.7709 2.28176 -14.9599 2.28186 -21.4644 GPRESSAVG: 1739000 -16.483 22.9986 -15.1937 23.1128 38.3996 2.50293 -14.9434 1.98761 -20.9174 TIMING: 1739000 CPU: 4743.73, 0.00257679/step Wall: 4743.73, 0.00257679/step, 2.33414 hours remaining, 209.167969 MB of memory in use. ENERGY: 1739000 594.2034 1739.3691 1750.8580 106.3953 -212275.5889 18301.3936 0.0000 0.0000 34532.2408 -155251.1285 299.4815 -189783.3694 -155154.8276 300.0729 45.7798 77.7822 562856.1831 0.3613 0.3331 PRESSURE: 1740000 3.36366 -11.5843 7.59602 -11.5857 -72.7704 -6.06852 7.5955 -6.06971 -114.959 GPRESSURE: 1740000 -19.8983 -4.95319 35.478 -66.6022 -4.99281 -63.8234 -7.20879 48.674 -63.2592 PRESSAVG: 1740000 -13.0166 -11.2869 -16.9716 -11.2869 23.9989 -4.13664 -16.9716 -4.13671 -16.604 GPRESSAVG: 1740000 -12.7613 -10.9806 -16.6379 -11.922 24.0584 -4.24046 -17.0121 -3.92438 -16.9001 TIMING: 1740000 CPU: 4746.3, 0.00257412/step Wall: 4746.3, 0.00257412/step, 2.33101 hours remaining, 209.167969 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: 1740000 604.3519 1743.7494 1737.0160 106.0088 -212335.8837 18357.1821 0.0000 0.0000 34522.2402 -155265.3353 299.3948 -189787.5755 -155175.7563 299.5930 -61.4553 -29.3834 562012.4522 -1.8739 -1.8677 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1740000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1740000 WRITING COORDINATES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1740000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4750.36 LDB: ============== END OF LOAD BALANCING =============== 4750.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4750.36 LDB: ============= START OF LOAD BALANCING ============== 4750.62 LDB: Largest compute 5842 load 0.019894 is 16.7% of average load 0.119012 LDB: Average compute 0.001340 is 1.1% of average load 0.119012 LDB: TIME 4750.62 LOAD: AVG 0.119012 MAX 0.16739 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 4750.62 LOAD: AVG 0.119012 MAX 0.16739 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.801 MB LDB: TIME 4750.62 LOAD: AVG 0.119012 MAX 0.16739 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.801 MB LDB: ============== END OF LOAD BALANCING =============== 4750.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4750.63 PRESSURE: 1741000 -9.24764 22.6439 -37.8799 22.6435 -128.011 48.6978 -37.8792 48.6971 -3.96336 GPRESSURE: 1741000 51.6007 88.3832 -44.5501 4.49434 -91.5734 94.5404 23.6958 39.4877 1.77906 PRESSAVG: 1741000 14.9955 17.1652 -36.8979 17.1653 -13.3609 -6.98852 -36.8979 -6.98856 -4.45865 GPRESSAVG: 1741000 14.9248 17.0496 -36.5597 17.1685 -13.2218 -6.70983 -36.9236 -6.99536 -4.53531 TIMING: 1741000 CPU: 4748.92, 0.00261386/step Wall: 4748.92, 0.00261386/step, 2.36627 hours remaining, 208.394531 MB of memory in use. ENERGY: 1741000 587.1312 1815.3733 1743.2423 99.8272 -211684.8995 18003.9459 0.0000 0.0000 34590.3500 -154845.0296 299.9855 -189435.3796 -154746.5249 300.3938 -47.0741 -12.7312 560447.9603 -0.9414 -0.9441 PRESSURE: 1742000 210.258 -114.516 111.071 -114.517 148.47 -124.04 111.071 -124.041 136.889 GPRESSURE: 1742000 233.388 -75.9938 146.431 -96.6315 164.977 -140.572 112.289 -95.9004 193.15 PRESSAVG: 1742000 44.4345 -23.9482 18.6827 -23.9482 -6.17948 -3.08225 18.6828 -3.08229 -19.9178 GPRESSAVG: 1742000 44.2601 -24.6063 18.4009 -23.4369 -6.18388 -3.18279 19.1291 -3.41863 -19.8989 TIMING: 1742000 CPU: 4751.49, 0.00257384/step Wall: 4751.49, 0.00257384/step, 2.32932 hours remaining, 208.394531 MB of memory in use. ENERGY: 1742000 637.1068 1781.0290 1714.2099 110.5745 -212742.7746 18698.1231 0.0000 0.0000 34515.7713 -155285.9600 299.3387 -189801.7313 -155192.8773 300.2035 165.2056 197.1715 561465.2277 6.1124 6.0591 PRESSURE: 1743000 -168.744 180.868 130.112 180.866 -100.968 -117.941 130.112 -117.942 -34.4628 GPRESSURE: 1743000 -127.637 214.765 65.7397 215.606 -33.1899 -122.329 112.305 -93.5016 -39.7139 PRESSAVG: 1743000 18.8238 1.92506 2.77771 1.92503 9.03927 -21.8787 2.77771 -21.8787 -12.8923 GPRESSAVG: 1743000 18.8519 2.46655 2.7151 1.90905 9.14625 -21.4412 2.48672 -22.1891 -12.8782 TIMING: 1743000 CPU: 4754.07, 0.00257831/step Wall: 4754.07, 0.00257831/step, 2.33266 hours remaining, 208.394531 MB of memory in use. ENERGY: 1743000 576.1065 1758.9645 1779.4919 101.5596 -212092.1015 18241.3557 0.0000 0.0000 34348.3541 -155286.2692 297.8867 -189634.6233 -155200.8573 299.3118 -101.3917 -66.8469 562664.6990 4.9903 5.0400 PRESSURE: 1744000 -139.887 47.5127 -31.1164 47.5123 -139.634 -121.857 -31.1154 -121.856 19.4155 GPRESSURE: 1744000 -89.4238 -28.8328 -18.6586 60.157 -104.133 -114.921 -22.9777 -123.268 38.2958 PRESSAVG: 1744000 15.7733 40.6298 38.0636 40.6298 17.3731 -15.2957 38.0636 -15.2957 -13.03 GPRESSAVG: 1744000 15.8763 40.8586 38.2024 40.4567 17.3299 -15.4067 38.3121 -14.7938 -13.0342 TIMING: 1744000 CPU: 4756.64, 0.00257199/step Wall: 4756.64, 0.00257199/step, 2.32622 hours remaining, 208.394531 MB of memory in use. ENERGY: 1744000 603.2001 1769.7029 1755.5416 93.9080 -212025.1066 18047.5861 0.0000 0.0000 34777.4827 -154977.6853 301.6084 -189755.1680 -154877.4119 299.7596 -86.7018 -51.7538 560933.7654 6.7055 6.7240 LDB: ============= START OF LOAD BALANCING ============== 4760.67 LDB: ============== END OF LOAD BALANCING =============== 4760.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4760.67 LDB: ============= START OF LOAD BALANCING ============== 4760.93 LDB: Largest compute 5842 load 0.020758 is 17.4% of average load 0.119115 LDB: Average compute 0.001356 is 1.1% of average load 0.119115 LDB: TIME 4760.94 LOAD: AVG 0.119115 MAX 0.166442 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.426 MB LDB: TIME 4760.94 LOAD: AVG 0.119115 MAX 0.166442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.426 MB LDB: TIME 4760.94 LOAD: AVG 0.119115 MAX 0.166442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.426 MB LDB: ============== END OF LOAD BALANCING =============== 4760.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4760.94 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1745000 WRITING COORDINATES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1745000 35.0164 -64.5637 -11.465 -64.5643 53.2526 68.4109 -11.4658 68.4114 -15.3006 GPRESSURE: 1745000 106.505 39.8326 -18.6632 -107.616 74.7574 119.462 20.5135 -48.6377 -10.6798 PRESSAVG: 1745000 -4.02886 -18.9818 9.06144 -18.9818 -20.0396 28.931 9.06143 28.931 24.9236 GPRESSAVG: 1745000 -3.89838 -18.9992 8.94065 -18.9636 -19.8346 29.1293 8.85127 28.7334 24.6 TIMING: 1745000 CPU: 4759.29, 0.00264763/step Wall: 4759.29, 0.00264763/step, 2.3939 hours remaining, 208.597656 MB of memory in use. ENERGY: 1745000 608.5485 1761.9779 1744.0091 107.0173 -212391.3531 18379.3006 0.0000 0.0000 34682.5811 -155107.9185 300.7853 -189790.4997 -155020.4578 300.3752 24.3228 56.8608 561771.1223 0.2850 0.2890 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1745000 WRITING VELOCITIES TO RESTART FILE AT STEP 1745000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1746000 -24.823 76.7349 -90.289 76.7344 -26.7144 30.9029 -90.289 30.9029 -30.0294 GPRESSURE: 1746000 68.8368 58.7887 -43.1733 158.519 17.2097 31.6436 -145.328 -46.822 -59.1825 PRESSAVG: 1746000 13.8492 21.9883 -12.4286 21.9883 3.16972 16.4903 -12.4286 16.4903 -37.8616 GPRESSAVG: 1746000 13.8855 21.5391 -12.1593 22.1012 3.25547 16.1062 -12.5388 16.6972 -37.8369 TIMING: 1746000 CPU: 4761.87, 0.00258456/step Wall: 4761.87, 0.00258456/step, 2.33616 hours remaining, 208.597656 MB of memory in use. ENERGY: 1746000 599.2190 1803.9964 1732.8637 101.3807 -212451.0376 18380.3445 0.0000 0.0000 34237.9909 -155595.2424 296.9296 -189833.2333 -155506.8318 299.3267 -27.1889 8.9547 562722.0091 -6.9476 -6.8986 PRESSURE: 1747000 149.76 70.9408 -53.2842 70.9407 65.547 45.0204 -53.2842 45.0204 157.305 GPRESSURE: 1747000 229.714 9.38828 -124.092 112.034 115.616 89.9955 30.9216 30.0416 134.982 PRESSAVG: 1747000 -9.40368 9.00345 -1.5731 9.00345 4.97571 -1.26482 -1.57309 -1.26481 0.705408 GPRESSAVG: 1747000 -9.463 9.22387 -1.9151 9.25718 4.80771 -1.0099 -1.38271 -1.25012 0.872379 TIMING: 1747000 CPU: 4764.45, 0.00257368/step Wall: 4764.45, 0.00257368/step, 2.32561 hours remaining, 208.597656 MB of memory in use. ENERGY: 1747000 591.9657 1712.8820 1720.2385 102.3039 -212918.8982 18504.8060 0.0000 0.0000 34808.8950 -155477.8071 301.8808 -190286.7021 -155382.8053 298.9406 124.2038 160.1037 559712.9088 -1.2409 -1.2610 PRESSURE: 1748000 54.9042 -168.611 -91.9154 -168.611 -205.786 90.4729 -91.915 90.4738 -108.122 GPRESSURE: 1748000 92.7776 -184.457 41.3747 -84.0683 -161.812 90.6926 -166.661 113.206 -85.0731 PRESSAVG: 1748000 0.291891 26.6484 -4.10549 26.6485 18.7947 20.1341 -4.10552 20.1341 -5.16744 GPRESSAVG: 1748000 0.101535 26.936 -3.87026 26.277 18.9475 20.1633 -4.37054 20.2239 -5.23856 TIMING: 1748000 CPU: 4767.02, 0.00256949/step Wall: 4767.02, 0.00256949/step, 2.3211 hours remaining, 208.597656 MB of memory in use. ENERGY: 1748000 579.6979 1750.0632 1742.9368 116.0087 -212537.3563 18123.7357 0.0000 0.0000 34443.8192 -155781.0948 298.7147 -190224.9140 -155693.6995 299.1123 -86.3346 -51.3692 559791.3579 4.6397 4.6035 LDB: ============= START OF LOAD BALANCING ============== 4771.05 LDB: ============== END OF LOAD BALANCING =============== 4771.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4771.05 LDB: ============= START OF LOAD BALANCING ============== 4771.31 LDB: Largest compute 5842 load 0.022275 is 18.7% of average load 0.119008 LDB: Average compute 0.001353 is 1.1% of average load 0.119008 LDB: TIME 4771.31 LOAD: AVG 0.119008 MAX 0.167341 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.141 MB LDB: TIME 4771.31 LOAD: AVG 0.119008 MAX 0.167341 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: TIME 4771.31 LOAD: AVG 0.119008 MAX 0.167341 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4771.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4771.32 PRESSURE: 1749000 -50.2591 -122.526 -125.409 -122.526 -114.917 -24.1175 -125.41 -24.1178 198.252 GPRESSURE: 1749000 -33.5721 -171.646 -84.1733 -54.5152 -103.998 13.9232 -187.678 -73.509 256.708 PRESSAVG: 1749000 -0.746821 15.301 8.7549 15.301 23.7664 -7.93514 8.75493 -7.93515 -19.5493 GPRESSAVG: 1749000 -0.696147 14.9062 8.30838 15.2576 23.7195 -7.99219 8.75641 -8.28988 -19.7638 TIMING: 1749000 CPU: 4769.61, 0.00259206/step Wall: 4769.61, 0.00259206/step, 2.34078 hours remaining, 208.910156 MB of memory in use. ENERGY: 1749000 621.3805 1794.6989 1745.8127 94.0863 -212808.7986 18321.2378 0.0000 0.0000 34338.7547 -155892.8278 297.8035 -190231.5825 -155801.4978 297.6472 11.0255 39.7126 560545.9724 1.1568 1.0865 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1750000 WRITING COORDINATES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1750000 -167.047 34.2909 -26.112 34.2911 -231.415 22.8075 -26.1125 22.8088 -156.896 GPRESSURE: 1750000 -99.3622 84.5246 28.6249 60.906 -226.514 69.6116 -82.6942 -1.76534 -133.544 PRESSAVG: 1750000 9.64668 21.2201 -5.44429 21.2201 27.6124 -12.6345 -5.44428 -12.6345 -27.179 GPRESSAVG: 1750000 9.59683 21.3484 -5.62148 21.8806 27.3572 -12.3563 -4.88296 -12.764 -26.9769 TIMING: 1750000 CPU: 4772.29, 0.0026801/step Wall: 4772.29, 0.0026801/step, 2.41953 hours remaining, 208.910156 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: 1750000 598.0474 1812.6689 1750.1381 104.7124 -212494.6783 18079.5890 0.0000 0.0000 34424.2476 -155725.2748 298.5449 -190149.5224 -155627.9331 297.9512 -185.1197 -153.1402 562144.0558 3.3600 3.3257 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1750000 WRITING VELOCITIES TO RESTART FILE AT STEP 1750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1751000 -70.8385 172.733 16.4613 172.734 127.836 114.156 16.4606 114.157 108.783 GPRESSURE: 1751000 -45.7755 137.633 -39.9281 169.602 124.646 138.929 84.8653 96.0616 172.257 PRESSAVG: 1751000 -19.6497 -16.514 -8.12629 -16.514 18.1355 8.80494 -8.12627 8.80501 13.2213 GPRESSAVG: 1751000 -19.6263 -16.4632 -8.40779 -17.2548 18.0548 8.7853 -7.98447 9.12789 13.3189 TIMING: 1751000 CPU: 4774.9, 0.00261321/step Wall: 4774.9, 0.00261321/step, 2.35842 hours remaining, 208.910156 MB of memory in use. ENERGY: 1751000 580.7152 1756.7021 1742.5350 95.0306 -212452.8116 18255.3629 0.0000 0.0000 34387.4948 -155634.9709 298.2262 -190022.4658 -155538.3304 298.5703 55.2600 83.7088 562096.1506 3.9024 3.9158 PRESSURE: 1752000 -33.839 -40.5671 106.011 -40.5669 294.847 -90.8471 106.012 -90.8468 -34.7925 GPRESSURE: 1752000 3.31821 -63.8784 96.2128 34.0947 337.889 -74.1947 75.2344 -66.8436 -10.1433 PRESSAVG: 1752000 42.1337 0.475225 13.5805 0.475219 -26.1717 -9.02029 13.5805 -9.02029 -23.0576 GPRESSAVG: 1752000 42.0419 0.421208 13.6667 0.965585 -25.8481 -9.24151 13.3962 -9.41383 -22.9774 TIMING: 1752000 CPU: 4777.49, 0.00258593/step Wall: 4777.49, 0.00258593/step, 2.33308 hours remaining, 208.910156 MB of memory in use. ENERGY: 1752000 588.7562 1773.1535 1754.4843 112.2929 -212363.5000 18383.1451 0.0000 0.0000 34433.6546 -155318.0134 298.6265 -189751.6680 -155222.9283 298.2269 75.4051 110.3545 562374.1295 -2.3652 -2.2612 LDB: ============= START OF LOAD BALANCING ============== 4781.52 LDB: ============== END OF LOAD BALANCING =============== 4781.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4781.52 LDB: ============= START OF LOAD BALANCING ============== 4781.78 LDB: Largest compute 5842 load 0.020195 is 17.0% of average load 0.118998 LDB: Average compute 0.001346 is 1.1% of average load 0.118998 LDB: TIME 4781.79 LOAD: AVG 0.118998 MAX 0.167147 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.539 MB LDB: TIME 4781.79 LOAD: AVG 0.118998 MAX 0.167147 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: TIME 4781.79 LOAD: AVG 0.118998 MAX 0.167147 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.562 MB LDB: ============== END OF LOAD BALANCING =============== 4781.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4781.79 PRESSURE: 1753000 -257.831 9.47725 16.162 9.47719 81.7366 96.9488 16.1614 96.948 90.7113 GPRESSURE: 1753000 -228.82 -57.91 -23.6677 71.3574 121.486 50.5463 20.4698 46.6182 125.412 PRESSAVG: 1753000 15.2535 -2.85123 25.1062 -2.85122 7.57139 -12.3284 25.1062 -12.3284 -24.9173 GPRESSAVG: 1753000 15.3134 -2.48003 25.1751 -2.93415 7.36899 -12.0454 24.7922 -12.3793 -24.7385 TIMING: 1753000 CPU: 4780.09, 0.00260159/step Wall: 4780.09, 0.00260159/step, 2.34649 hours remaining, 208.257812 MB of memory in use. ENERGY: 1753000 601.7147 1774.9058 1753.1492 102.7387 -212399.6856 18198.6726 0.0000 0.0000 34423.5120 -155544.9927 298.5385 -189968.5047 -155453.7435 298.8875 -28.4611 6.0258 560999.7853 -0.6974 -0.6854 PRESSURE: 1754000 -150.711 97.855 31.6383 97.8554 -133.882 281.087 31.6386 281.087 -18.5453 GPRESSURE: 1754000 -162.048 104.449 113.745 147.124 -76.2573 260.278 13.0752 245.669 22.6636 PRESSAVG: 1754000 -20.4014 30.4297 14.0188 30.4297 -1.03893 19.515 14.0188 19.515 31.3934 GPRESSAVG: 1754000 -20.4558 30.1865 13.93 30.4018 -0.937278 19.0552 14.2017 19.6385 31.2882 TIMING: 1754000 CPU: 4782.69, 0.00259581/step Wall: 4782.69, 0.00259581/step, 2.34056 hours remaining, 208.460938 MB of memory in use. ENERGY: 1754000 593.9492 1795.7141 1740.5439 100.8582 -212492.4744 18127.1811 0.0000 0.0000 34380.6767 -155753.5512 298.1671 -190134.2279 -155659.9314 298.6323 -101.0463 -71.8804 562320.3657 3.3177 3.2984 PRESSURE: 1755000 57.927 -17.8983 72.2449 -17.8989 -87.886 -37.7734 72.2446 -37.773 84.4263 GPRESSURE: 1755000 111.524 60.5266 70.9627 -30.0302 -81.1156 26.1908 17.8394 -46.5325 116.479 PRESSAVG: 1755000 31.5162 -3.29417 -12.3414 -3.29416 1.51446 26.8539 -12.3414 26.854 -4.83767 GPRESSAVG: 1755000 31.4396 -3.0173 -12.1919 -3.57348 1.27942 26.8755 -12.4113 26.8092 -4.70334 TIMING: 1755000 CPU: 4785.29, 0.00260262/step Wall: 4785.29, 0.00260262/step, 2.34597 hours remaining, 208.460938 MB of memory in use. ENERGY: 1755000 617.5215 1811.1427 1743.7941 93.6705 -212646.7787 18376.9574 0.0000 0.0000 34211.2869 -155792.4055 296.6980 -190003.6925 -155705.9803 298.4244 18.1558 48.9624 562090.4923 9.3977 9.3386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1755000 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: 1756000 192.831 -91.9021 72.6561 -91.9032 -218.324 -5.05545 72.655 -5.05414 -52.378 GPRESSURE: 1756000 171.695 4.79955 232.669 -146.227 -161.804 67.406 -46.7108 -69.062 9.82908 PRESSAVG: 1756000 24.8227 43.8785 10.5259 43.8785 10.6647 10.8689 10.5259 10.8688 -31.6889 GPRESSAVG: 1756000 24.9696 43.6031 10.4497 44.4269 10.6975 11.1253 11.137 10.7146 -31.8778 TIMING: 1756000 CPU: 4787.9, 0.00261184/step Wall: 4787.9, 0.00261184/step, 2.35356 hours remaining, 208.460938 MB of memory in use. ENERGY: 1756000 595.7077 1820.4307 1748.1190 106.0329 -212683.6791 18346.2727 0.0000 0.0000 34329.4555 -155737.6605 297.7228 -190067.1160 -155646.9912 298.1933 -25.9569 6.5734 561514.7875 1.2662 1.2631 LDB: ============= START OF LOAD BALANCING ============== 4791.93 LDB: ============== END OF LOAD BALANCING =============== 4791.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4791.93 LDB: ============= START OF LOAD BALANCING ============== 4792.19 LDB: Largest compute 5842 load 0.020771 is 17.4% of average load 0.119077 LDB: Average compute 0.001348 is 1.1% of average load 0.119077 LDB: TIME 4792.19 LOAD: AVG 0.119077 MAX 0.168178 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.613 MB LDB: TIME 4792.19 LOAD: AVG 0.119077 MAX 0.168178 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: TIME 4792.19 LOAD: AVG 0.119077 MAX 0.168178 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.816 MB LDB: ============== END OF LOAD BALANCING =============== 4792.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4792.2 PRESSURE: 1757000 59.2513 -185.938 -112.766 -185.939 -92.0615 -104.011 -112.767 -104.012 299.34 GPRESSURE: 1757000 90.0055 -148.348 -75.2361 -194.696 -41.3018 -141.229 -106.999 -60.1266 316.776 PRESSAVG: 1757000 8.03002 1.86921 53.6439 1.86927 -25.8445 28.7433 53.6439 28.7434 5.80773 GPRESSAVG: 1757000 7.70656 1.74613 53.763 1.52308 -25.6143 28.6744 53.3552 28.3901 5.69544 TIMING: 1757000 CPU: 4790.51, 0.00260525/step Wall: 4790.51, 0.00260525/step, 2.3469 hours remaining, 208.464844 MB of memory in use. ENERGY: 1757000 599.0382 1761.5001 1740.6891 108.1059 -212559.8653 18558.6001 0.0000 0.0000 34666.2286 -155125.7032 300.6435 -189791.9318 -155032.8318 298.8946 88.8433 121.8267 562542.4515 -4.0022 -4.0708 PRESSURE: 1758000 62.6656 -115.471 56.3488 -115.47 -112.385 -82.2546 56.3496 -82.254 -191.68 GPRESSURE: 1758000 62.1546 -63.7065 28.8998 -148.659 -100.702 -64.2194 53.5205 -111.468 -100.626 PRESSAVG: 1758000 28.6552 -6.66471 5.35737 -6.66471 -25.3883 19.8044 5.35736 19.8044 -8.10737 GPRESSAVG: 1758000 29.1067 -6.79758 5.47159 -6.63213 -25.8646 20.1699 5.47949 20.2349 -8.19338 TIMING: 1758000 CPU: 4793.1, 0.00259061/step Wall: 4793.1, 0.00259061/step, 2.33299 hours remaining, 208.464844 MB of memory in use. ENERGY: 1758000 589.3209 1776.6364 1729.0443 89.1195 -212189.3771 18108.5714 0.0000 0.0000 34558.7053 -155337.9794 299.7110 -189896.6846 -155238.0943 299.3048 -80.4666 -46.3911 561863.1165 -1.6135 -1.6505 PRESSURE: 1759000 97.5438 -85.8342 -12.5226 -85.8346 -184.873 156.022 -12.5225 156.022 126.108 GPRESSURE: 1759000 151.817 -196.536 71.4731 -52.0937 -125.685 163.901 -39.8901 101.169 119.03 PRESSAVG: 1759000 2.90692 -33.4197 -22.7708 -33.4197 15.9631 -6.76902 -22.7708 -6.76906 16.6155 GPRESSAVG: 1759000 2.92033 -33.6432 -22.7909 -33.3708 15.9984 -7.04056 -23.4777 -6.54746 16.3357 TIMING: 1759000 CPU: 4795.68, 0.00258364/step Wall: 4795.68, 0.00258364/step, 2.326 hours remaining, 208.464844 MB of memory in use. ENERGY: 1759000 591.4933 1783.9088 1745.9141 109.4076 -212439.3915 18305.2796 0.0000 0.0000 34738.9303 -155164.4577 301.2740 -189903.3880 -155074.4840 299.1903 12.9263 48.3874 561498.5874 11.8285 11.7515 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1760000 WRITING COORDINATES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1760000 38.1932 -44.3973 -30.3676 -44.3973 220.502 152.405 -30.3663 152.405 -38.5087 GPRESSURE: 1760000 122.962 12.0773 0.833053 -26.9886 200.644 200.077 -82.5461 128.911 -14.2404 PRESSAVG: 1760000 9.45311 -23.7506 0.656565 -23.7505 1.78004 -1.38069 0.65656 -1.38069 4.91664 GPRESSAVG: 1760000 9.29159 -23.3828 0.791673 -23.8969 1.73776 -1.13405 0.652442 -1.72928 5.27552 TIMING: 1760000 CPU: 4798.32, 0.00264328/step Wall: 4798.32, 0.00264328/step, 2.37895 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1760000 590.5736 1848.9191 1739.6004 111.4705 -212030.5454 18209.9240 0.0000 0.0000 34743.8621 -154786.1957 301.3168 -189530.0578 -154691.5196 300.5800 73.3956 103.1220 561491.1964 5.3833 5.4350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1760000 WRITING VELOCITIES TO RESTART FILE AT STEP 1760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4802.37 LDB: ============== END OF LOAD BALANCING =============== 4802.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4802.37 LDB: ============= START OF LOAD BALANCING ============== 4802.63 LDB: Largest compute 5842 load 0.021086 is 17.7% of average load 0.118989 LDB: Average compute 0.001344 is 1.1% of average load 0.118989 LDB: TIME 4802.63 LOAD: AVG 0.118989 MAX 0.167629 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.035 MB LDB: TIME 4802.63 LOAD: AVG 0.118989 MAX 0.167629 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: TIME 4802.63 LOAD: AVG 0.118989 MAX 0.167629 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4802.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4802.64 PRESSURE: 1761000 -377.116 -89.4967 1.68854 -89.4962 110.919 51.0231 1.68791 51.0219 -49.4187 GPRESSURE: 1761000 -335.836 -90.0589 67.9667 -22.2003 125.557 34.0739 -62.5102 69.6851 -14.3854 PRESSAVG: 1761000 -18.5761 -7.2318 2.03729 -7.23181 19.7152 -6.33612 2.03729 -6.33613 2.90905 GPRESSAVG: 1761000 -18.7567 -6.97079 2.03197 -7.11724 19.7863 -6.26163 1.91527 -6.4814 2.96659 TIMING: 1761000 CPU: 4800.94, 0.00261153/step Wall: 4800.94, 0.00261153/step, 2.34965 hours remaining, 208.136719 MB of memory in use. ENERGY: 1761000 571.0851 1839.9888 1741.3079 99.8885 -211841.4847 17964.3760 0.0000 0.0000 34837.2455 -154787.5929 302.1267 -189624.8384 -154690.9530 300.5160 -105.2054 -74.8882 560540.4026 1.3494 1.3321 PRESSURE: 1762000 -108.798 98.1413 -37.6804 98.1422 -30.8481 -54.0456 -37.6811 -54.0448 -50.4683 GPRESSURE: 1762000 -82.2741 149.856 -35.8381 99.0611 -21.3533 -124.758 -19.7066 -18.8823 6.53176 PRESSAVG: 1762000 11.7312 2.3434 10.7992 2.34342 3.19709 -6.09864 10.7992 -6.09864 -9.18595 GPRESSAVG: 1762000 11.6762 1.83132 10.8763 2.41788 2.90843 -6.56941 11.2325 -5.68436 -8.9235 TIMING: 1762000 CPU: 4803.51, 0.00257875/step Wall: 4803.51, 0.00257875/step, 2.31944 hours remaining, 208.339844 MB of memory in use. ENERGY: 1762000 585.0815 1752.8497 1729.8155 107.1087 -212044.8763 18164.8367 0.0000 0.0000 34784.5882 -154920.5960 301.6700 -189705.1842 -154829.7128 300.5753 -63.3715 -32.3652 562292.0408 1.9141 1.8870 PRESSURE: 1763000 -87.3953 -16.7874 -112.658 -16.7878 -58.9613 -101.64 -112.659 -101.64 -307.542 GPRESSURE: 1763000 -89.864 -1.3696 -121.142 39.4514 -33.9066 -168.558 -101.651 -20.9334 -236.296 PRESSAVG: 1763000 9.20343 -2.58684 -4.83854 -2.58689 21.5889 -6.35188 -4.8386 -6.35194 -28.3527 GPRESSAVG: 1763000 9.14489 -2.58195 -5.17178 -2.5861 21.8903 -6.4509 -4.85006 -6.40422 -28.4214 TIMING: 1763000 CPU: 4806.1, 0.00258306/step Wall: 4806.1, 0.00258306/step, 2.32261 hours remaining, 208.339844 MB of memory in use. ENERGY: 1763000 590.0417 1776.0716 1755.7958 101.4828 -211677.6555 17882.2657 0.0000 0.0000 34467.9558 -155104.0421 298.9240 -189571.9979 -155011.1143 299.8308 -151.2996 -120.0223 562649.7545 0.8132 0.8712 PRESSURE: 1764000 -312.071 16.8375 104.153 16.8374 -283.269 -60.2545 104.152 -60.2555 -404.779 GPRESSURE: 1764000 -273.893 28.3777 100.39 33.3355 -235.442 -57.5363 19.9957 -40.4051 -388.91 PRESSAVG: 1764000 15.6994 -3.76323 -1.42731 -3.7632 -0.821305 -2.8531 -1.42731 -2.85312 -11.2845 GPRESSAVG: 1764000 15.9594 -3.78303 -1.26632 -4.21314 -1.02256 -2.40118 -1.4062 -3.16952 -11.2109 TIMING: 1764000 CPU: 4808.69, 0.00258916/step Wall: 4808.69, 0.00258916/step, 2.32737 hours remaining, 208.339844 MB of memory in use. ENERGY: 1764000 609.4456 1773.3019 1721.5210 110.4248 -211779.1880 17748.7121 0.0000 0.0000 34781.8039 -155033.9786 301.6458 -189815.7826 -154938.9246 300.2787 -333.3730 -299.4150 562187.9360 1.1978 1.2420 LDB: ============= START OF LOAD BALANCING ============== 4812.72 LDB: ============== END OF LOAD BALANCING =============== 4812.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4812.72 LDB: ============= START OF LOAD BALANCING ============== 4812.98 LDB: Largest compute 5842 load 0.019344 is 16.2% of average load 0.119042 LDB: Average compute 0.001346 is 1.1% of average load 0.119042 LDB: TIME 4812.98 LOAD: AVG 0.119042 MAX 0.16418 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.707 MB LDB: TIME 4812.98 LOAD: AVG 0.119042 MAX 0.16418 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: TIME 4812.98 LOAD: AVG 0.119042 MAX 0.16418 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: ============== END OF LOAD BALANCING =============== 4812.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4812.99 PRESSURE: 1765000 103.938 88.97 121.589 88.9697 191.485 -213.885 121.589 -213.886 60.2859 GPRESSURE: 1765000 120.574 129.766 243.72 27.2504 236.272 -192.804 164.452 -122.074 98.124 PRESSAVG: 1765000 3.51894 5.61318 -28.4474 5.6132 -3.09408 -10.2815 -28.4474 -10.2814 -1.40345 GPRESSAVG: 1765000 3.303 5.7951 -28.2299 5.80441 -2.98488 -10.2367 -28.6051 -9.75347 -1.34107 TIMING: 1765000 CPU: 4811.28, 0.00259657/step Wall: 4811.28, 0.00259657/step, 2.33331 hours remaining, 209.621094 MB of memory in use. ENERGY: 1765000 617.0919 1743.8712 1768.0379 111.3176 -212605.9334 18402.0223 0.0000 0.0000 34680.5776 -155283.0149 300.7680 -189963.5925 -155184.5211 299.8635 118.5694 151.6566 558448.8554 -0.3262 -0.3410 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1765000 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: 1766000 -194.619 75.7398 -26.3638 75.7396 -149.851 147.139 -26.3645 147.139 -136.713 GPRESSURE: 1766000 -158.141 -48.8226 -114.102 113.531 -116.732 233.06 -29.4676 46.6675 -108.577 PRESSAVG: 1766000 3.21962 -26.3378 16.3791 -26.3378 -15.9278 -12.9028 16.3791 -12.9028 -1.13558 GPRESSAVG: 1766000 3.23692 -27.2988 16.3783 -25.9137 -15.7867 -13.0639 15.8532 -13.123 -1.27134 TIMING: 1766000 CPU: 4814, 0.00271218/step Wall: 4814, 0.00271218/step, 2.43644 hours remaining, 209.824219 MB of memory in use. ENERGY: 1766000 625.5408 1811.4971 1721.3675 108.0951 -212161.4523 18145.3209 0.0000 0.0000 34728.2209 -155021.4101 301.1811 -189749.6310 -154925.7956 299.9786 -160.3942 -127.8170 562894.0461 -4.6146 -4.6070 PRESSURE: 1767000 -148.798 -82.3518 -41.6187 -82.3529 -169.576 118.768 -41.618 118.766 83.7284 GPRESSURE: 1767000 -131.018 -66.1477 -122.479 -56.7303 -111.214 151.164 46.7367 54.1921 106.637 PRESSAVG: 1767000 -1.73424 15.6694 -24.2438 15.6694 29.4745 25.327 -24.2438 25.327 -16.3693 GPRESSAVG: 1767000 -1.96578 15.9949 -24.5836 15.5725 29.2992 25.3552 -23.5632 25.0594 -16.1119 TIMING: 1767000 CPU: 4816.58, 0.00258547/step Wall: 4816.58, 0.00258547/step, 2.32189 hours remaining, 209.824219 MB of memory in use. ENERGY: 1767000 594.1303 1791.4484 1754.7547 94.9799 -212229.8630 18118.4396 0.0000 0.0000 34838.6020 -155037.5082 302.1384 -189876.1101 -154941.5974 300.4499 -78.2152 -45.1985 561568.5285 3.7903 3.7405 PRESSURE: 1768000 82.3647 64.4894 -68.3495 64.489 -37.6957 133.604 -68.3501 133.603 124.49 GPRESSURE: 1768000 111.382 -0.689258 -42.5072 124.099 -6.52401 110.121 -90.1507 147.73 164.768 PRESSAVG: 1768000 4.04889 -19.3251 -16.9782 -19.3251 29.2383 -5.80995 -16.9782 -5.80991 -18.2065 GPRESSAVG: 1768000 4.07127 -19.0097 -16.4801 -19.4612 29.405 -5.58286 -17.1324 -5.78955 -18.4713 TIMING: 1768000 CPU: 4819.15, 0.00257115/step Wall: 4819.15, 0.00257115/step, 2.30832 hours remaining, 209.824219 MB of memory in use. ENERGY: 1768000 604.2329 1763.1354 1740.6260 99.1298 -212309.1054 18466.7683 0.0000 0.0000 34456.7755 -155178.4375 298.8270 -189635.2130 -155090.9760 299.8328 56.3862 89.8754 561294.6304 5.0269 5.0016 LDB: ============= START OF LOAD BALANCING ============== 4823.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4823.18 LDB: =============== DONE WITH MIGRATION ================ 4823.18 LDB: ============= START OF LOAD BALANCING ============== 4823.44 LDB: Largest compute 5842 load 0.018656 is 15.7% of average load 0.119017 LDB: Average compute 0.001347 is 1.1% of average load 0.119017 LDB: TIME 4823.44 LOAD: AVG 0.119017 MAX 0.167135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.938 MB LDB: TIME 4823.44 LOAD: AVG 0.119017 MAX 0.167135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 4823.44 LOAD: AVG 0.119017 MAX 0.167135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: ============== END OF LOAD BALANCING =============== 4823.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4823.45 PRESSURE: 1769000 -130.192 131.766 -85.7341 131.766 46.1064 -49.3902 -85.734 -49.392 -82.0425 GPRESSURE: 1769000 -20.2412 131.158 -116.097 110.616 83.3304 -68.4226 -116.929 31.8808 -120.817 PRESSAVG: 1769000 18.8802 12.4293 -4.57355 12.4293 -14.7695 -16.4572 -4.57354 -16.4571 15.1901 GPRESSAVG: 1769000 18.7603 12.5066 -4.59298 12.0312 -14.8515 -16.4104 -4.49786 -16.4667 15.1736 TIMING: 1769000 CPU: 4821.75, 0.00259721/step Wall: 4821.75, 0.00259721/step, 2.331 hours remaining, 208.394531 MB of memory in use. ENERGY: 1769000 621.2871 1735.7627 1744.5595 105.3634 -211821.0484 17938.3172 0.0000 0.0000 34416.1580 -155259.6005 298.4748 -189675.7585 -155172.5878 299.8835 -55.3761 -19.2427 560899.7218 6.4336 6.3608 PRESSURE: 1770000 176.149 119.85 136.707 119.849 22.5385 -153.15 136.706 -153.149 229.652 GPRESSURE: 1770000 242.45 63.2462 142.905 169.564 59.6988 -89.4634 145.615 -101.665 217.476 PRESSAVG: 1770000 25.8078 -4.01557 23.2381 -4.01561 -36.6916 -13.9522 23.2381 -13.9522 3.46335 GPRESSAVG: 1770000 25.8544 -4.71459 23.1747 -3.57086 -36.7928 -13.7912 23.0513 -14.0872 3.61908 TIMING: 1770000 CPU: 4824.34, 0.00258927/step Wall: 4824.34, 0.00258927/step, 2.32315 hours remaining, 208.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1770000 602.0869 1781.0224 1745.7336 104.5739 -212641.4546 18490.0807 0.0000 0.0000 34726.0092 -155191.9479 301.1620 -189917.9571 -155097.3326 299.6515 142.7799 173.2084 561096.8616 -2.4735 -2.4398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1770000 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: 1771000 -99.4339 -13.9643 -0.328475 -13.9634 149.743 12.7226 -0.328143 12.7232 340.163 GPRESSURE: 1771000 -36.5131 -36.3687 13.2102 11.8197 162.604 -80.6948 23.8653 2.92896 364.489 PRESSAVG: 1771000 -24.1447 6.72588 34.5407 6.72586 8.10884 -0.944246 34.5407 -0.944285 3.62846 GPRESSAVG: 1771000 -24.2792 7.20977 34.377 6.39669 8.17764 -1.2541 34.9903 -1.02073 3.95217 TIMING: 1771000 CPU: 4827.34, 0.00300177/step Wall: 4827.34, 0.00300177/step, 2.69242 hours remaining, 208.394531 MB of memory in use. ENERGY: 1771000 554.6956 1780.1583 1720.9254 93.8702 -212003.9916 18267.0522 0.0000 0.0000 34420.8583 -155166.4317 298.5155 -189587.2900 -155076.0430 299.2913 130.1573 163.5266 561521.8739 -4.1358 -4.0498 PRESSURE: 1772000 -79.9119 -44.6506 -185.31 -44.6506 132.082 -5.13846 -185.31 -5.13867 -47.2182 GPRESSURE: 1772000 -59.52 -80.2368 -87.9389 -98.3875 191.477 -23.0468 -321.538 -44.0266 -8.76877 PRESSAVG: 1772000 -8.39495 7.04887 -27.7378 7.04886 -34.0279 -7.07464 -27.7378 -7.07465 36.4223 GPRESSAVG: 1772000 -8.50373 7.15556 -27.6948 6.86897 -34.3236 -7.18923 -28.1862 -7.10264 36.5403 TIMING: 1772000 CPU: 4829.92, 0.00258188/step Wall: 4829.92, 0.00258188/step, 2.31508 hours remaining, 208.394531 MB of memory in use. ENERGY: 1772000 604.9583 1735.4595 1736.5461 106.2636 -211975.1137 18002.9268 0.0000 0.0000 34492.5544 -155296.4049 299.1373 -189788.9593 -155202.6467 299.6070 1.6508 41.0629 559878.1879 -2.0002 -2.0957 LDB: ============= START OF LOAD BALANCING ============== 4833.95 LDB: ============== END OF LOAD BALANCING =============== 4833.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4833.95 LDB: ============= START OF LOAD BALANCING ============== 4834.21 LDB: Largest compute 5842 load 0.020159 is 16.9% of average load 0.118938 LDB: Average compute 0.001346 is 1.1% of average load 0.118938 LDB: TIME 4834.22 LOAD: AVG 0.118938 MAX 0.166439 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 4834.22 LOAD: AVG 0.118938 MAX 0.166439 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: TIME 4834.22 LOAD: AVG 0.118938 MAX 0.166439 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.605 MB LDB: ============== END OF LOAD BALANCING =============== 4834.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4834.22 PRESSURE: 1773000 66.4843 26.2788 -128.096 26.2808 126.332 73.2893 -128.096 73.288 -188.276 GPRESSURE: 1773000 73.4996 31.6967 -63.6594 19.8214 136.759 79.453 -155.347 33.3653 -110.431 PRESSAVG: 1773000 -7.74106 22.641 -0.992726 22.641 11.3218 16.5148 -0.992749 16.5148 13.4673 GPRESSAVG: 1773000 -7.74377 22.5211 -0.841286 22.846 11.2091 16.8069 -0.808639 16.4093 13.5044 TIMING: 1773000 CPU: 4832.53, 0.00260998/step Wall: 4832.53, 0.00260998/step, 2.33956 hours remaining, 208.660156 MB of memory in use. ENERGY: 1773000 601.9828 1725.7178 1756.4896 105.6627 -212477.5043 18353.0584 0.0000 0.0000 34547.1195 -155387.4734 299.6105 -189934.5929 -155291.4718 300.1067 1.5134 33.2758 561820.1820 5.6827 5.6566 PRESSURE: 1774000 151.564 -0.289241 66.1732 -0.288269 -68.5221 90.8849 66.1734 90.8856 -114.101 GPRESSURE: 1774000 146.962 -51.1742 101.018 -61.9591 -22.9278 50.8088 29.3231 4.80584 -62.6165 PRESSAVG: 1774000 32.5903 13.0914 43.3301 13.0915 5.50592 27.2586 43.3301 27.2587 -29.8034 GPRESSAVG: 1774000 32.3396 13.2725 43.3128 13.0593 5.81424 26.7603 43.2929 27.6517 -29.5878 TIMING: 1774000 CPU: 4835.12, 0.00258687/step Wall: 4835.12, 0.00258687/step, 2.31812 hours remaining, 208.800781 MB of memory in use. ENERGY: 1774000 564.9758 1786.7279 1728.0159 109.8086 -211951.1247 18053.8621 0.0000 0.0000 34274.6431 -155433.0914 297.2475 -189707.7344 -155342.7558 299.0845 -10.3531 20.4725 560845.6866 2.7643 2.8554 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: 1775000 -113.056 -164.902 55.8648 -164.901 -52.3566 39.0546 55.865 39.0548 -111.023 GPRESSURE: 1775000 -59.3013 -145.924 43.7361 -161.558 -44.2328 60.3464 -8.32479 -27.3302 -68.083 PRESSAVG: 1775000 37.7149 22.6161 23.5062 22.6161 9.28746 -0.740664 23.5062 -0.740718 -52.2786 GPRESSAVG: 1775000 38.0169 22.3746 23.7142 22.6476 9.20822 -0.711903 23.1163 -0.821654 -52.4075 TIMING: 1775000 CPU: 4837.75, 0.00263214/step Wall: 4837.75, 0.00263214/step, 2.35796 hours remaining, 208.800781 MB of memory in use. ENERGY: 1775000 585.3918 1807.0555 1763.6822 84.4642 -212337.1550 18116.0578 0.0000 0.0000 34506.6622 -155473.8414 299.2597 -189980.5036 -155375.6377 298.4739 -92.1452 -57.2057 561454.4570 -1.7588 -1.7274 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1775000 PRESSURE: 1776000 -279.92 77.8456 128.782 77.8462 86.5027 27.7827 128.782 27.7822 219.635 GPRESSURE: 1776000 -201.78 -3.23573 73.6154 124.812 109.78 25.1901 119.12 20.0267 218.654 PRESSAVG: 1776000 -22.6312 0.404923 -14.3751 0.404996 5.12494 -15.6673 -14.3751 -15.6673 15.1399 GPRESSAVG: 1776000 -22.6096 0.41186 -14.6953 0.363467 5.11568 -15.4954 -13.5486 -15.7523 15.0635 TIMING: 1776000 CPU: 4840.36, 0.0026044/step Wall: 4840.36, 0.0026044/step, 2.33238 hours remaining, 208.800781 MB of memory in use. ENERGY: 1776000 625.5591 1774.4681 1736.9231 104.6691 -212189.0483 18208.9687 0.0000 0.0000 34441.8515 -155296.6087 298.6976 -189738.4602 -155193.6227 299.3355 8.7393 42.2182 561218.6886 -0.7888 -0.8101 LDB: ============= START OF LOAD BALANCING ============== 4844.4 LDB: ============== END OF LOAD BALANCING =============== 4844.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4844.4 LDB: ============= START OF LOAD BALANCING ============== 4844.66 LDB: Largest compute 5843 load 0.018887 is 15.9% of average load 0.119008 LDB: Average compute 0.001347 is 1.1% of average load 0.119008 LDB: TIME 4844.66 LOAD: AVG 0.119008 MAX 0.163219 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 4844.66 LOAD: AVG 0.119008 MAX 0.163219 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.312 MB LDB: TIME 4844.66 LOAD: AVG 0.119008 MAX 0.163219 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4844.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4844.67 PRESSURE: 1777000 163.72 65.5066 76.145 65.5076 21.8119 -28.8751 76.1453 -28.8761 -152.231 GPRESSURE: 1777000 204.851 73.4568 57.1473 -4.49151 96.8364 -27.8848 22.3534 91.6938 -185.516 PRESSAVG: 1777000 19.5151 -18.5148 23.2932 -18.5148 -1.33478 -17.7581 23.2932 -17.7581 -17.12 GPRESSAVG: 1777000 19.5898 -18.0372 23.5683 -18.6944 -1.28679 -17.9479 22.4304 -17.7406 -17.4331 TIMING: 1777000 CPU: 4842.97, 0.00261441/step Wall: 4842.97, 0.00261441/step, 2.34062 hours remaining, 207.687500 MB of memory in use. ENERGY: 1777000 605.3775 1790.3719 1752.4784 97.4389 -212085.8238 18178.5191 0.0000 0.0000 34547.5086 -155114.1294 299.6139 -189661.6380 -155011.3990 299.6424 11.1001 38.7237 561650.6802 0.3534 0.2900 PRESSURE: 1778000 115.98 -67.2992 58.7381 -67.2978 -57.165 -28.8862 58.7385 -28.8861 -23.0109 GPRESSURE: 1778000 164.894 16.8502 73.3959 -167.758 -66.4594 -37.0344 36.5585 14.5772 34.3724 PRESSAVG: 1778000 14.2415 -14.3495 23.8426 -14.3495 5.96485 -14.3285 23.8426 -14.3285 -4.06024 GPRESSAVG: 1778000 13.9264 -14.3239 23.7865 -14.1692 6.07676 -14.3208 23.871 -13.9257 -3.93028 TIMING: 1778000 CPU: 4845.57, 0.00260379/step Wall: 4845.57, 0.00260379/step, 2.33039 hours remaining, 207.890625 MB of memory in use. ENERGY: 1778000 597.3067 1824.6781 1741.9242 102.7000 -211721.5307 17970.7620 0.0000 0.0000 34327.5953 -155156.5645 297.7067 -189484.1597 -155063.9547 300.1590 11.9347 44.2689 560401.7683 5.3820 5.3576 PRESSURE: 1779000 235.374 -129.751 -143.081 -129.753 -65.9024 2.73511 -143.082 2.73532 25.8195 GPRESSURE: 1779000 286.415 -125.198 -163.857 -210.046 -15.9998 -47.4544 -36.3197 10.429 22.2786 PRESSAVG: 1779000 49.0065 -2.03836 17.6196 -2.03832 -7.75456 -8.2687 17.6196 -8.26864 -30.7316 GPRESSAVG: 1779000 49.3716 -1.67395 17.5735 -2.02594 -7.93953 -8.09087 17.8953 -8.42716 -30.8782 TIMING: 1779000 CPU: 4848.17, 0.00259218/step Wall: 4848.17, 0.00259218/step, 2.31929 hours remaining, 207.890625 MB of memory in use. ENERGY: 1779000 619.6373 1760.5922 1732.9528 100.2092 -212428.8593 18473.8370 0.0000 0.0000 34688.7755 -155052.8554 300.8390 -189741.6309 -154961.1081 300.2633 65.0969 97.5646 560859.0815 3.5068 3.5180 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1780000 WRITING COORDINATES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1780000 -324.901 98.5498 -36.4276 98.5482 200.592 18.9105 -36.4279 18.9102 58.644 GPRESSURE: 1780000 -255.043 153.429 38.8379 32.0798 211.647 58.5423 -89.7549 -24.9751 83.0644 PRESSAVG: 1780000 23.9476 -10.2057 -28.5436 -10.2057 14.8745 -16.5312 -28.5436 -16.5313 -18.2013 GPRESSAVG: 1780000 23.7196 -10.2227 -28.2969 -10.4094 15.2467 -16.1726 -28.3941 -16.3021 -18.0545 TIMING: 1780000 CPU: 4850.89, 0.00272309/step Wall: 4850.89, 0.00272309/step, 2.43565 hours remaining, 208.015625 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: 1780000 602.9039 1754.2857 1733.8599 113.1615 -212168.8469 18129.6175 0.0000 0.0000 34749.3097 -155085.7088 301.3640 -189835.0185 -154988.2999 300.0857 -21.8885 13.2228 561927.9832 6.8736 6.9706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1780000 WRITING VELOCITIES TO RESTART FILE AT STEP 1780000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 4854.93 LDB: ============== END OF LOAD BALANCING =============== 4854.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4854.94 LDB: ============= START OF LOAD BALANCING ============== 4855.19 LDB: Largest compute 5843 load 0.018100 is 15.2% of average load 0.119035 LDB: Average compute 0.001335 is 1.1% of average load 0.119035 LDB: TIME 4855.2 LOAD: AVG 0.119035 MAX 0.165636 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.164 MB LDB: TIME 4855.2 LOAD: AVG 0.119035 MAX 0.165636 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: TIME 4855.2 LOAD: AVG 0.119035 MAX 0.165636 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4855.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4855.21 PRESSURE: 1781000 59.991 14.9092 -9.70028 14.9076 110.851 79.3026 -9.70076 79.3009 175.722 GPRESSURE: 1781000 78.1712 17.1618 68.7734 26.6425 177.682 142.116 -122.563 74.0845 205.628 PRESSAVG: 1781000 1.52051 26.7752 18.8013 26.7752 19.4137 -2.23211 18.8013 -2.23208 -20.0374 GPRESSAVG: 1781000 1.61541 26.5321 18.898 27.0646 19.2899 -2.07079 19.3859 -2.58744 -20.0577 TIMING: 1781000 CPU: 4853.5, 0.00261546/step Wall: 4853.5, 0.00261546/step, 2.33866 hours remaining, 209.167969 MB of memory in use. ENERGY: 1781000 620.8985 1762.0170 1771.2565 110.8620 -212637.5658 18581.8556 0.0000 0.0000 34785.6607 -155005.0156 301.6793 -189790.6763 -154910.2832 300.4427 115.5215 153.8269 561604.7768 0.2989 0.2825 PRESSURE: 1782000 -73.4103 -155.541 5.28213 -155.541 -320.215 -14.7793 5.282 -14.78 -87.0971 GPRESSURE: 1782000 -37.3243 -79.8647 73.5735 -143.149 -271.311 40.3848 -10.149 -64.0368 -78.8536 PRESSAVG: 1782000 8.20937 -16.6472 12.2421 -16.6472 2.18722 12.2203 12.2421 12.2204 -10.3949 GPRESSAVG: 1782000 8.03384 -16.7162 11.7622 -16.4869 1.81112 12.1659 11.9422 12.1559 -10.1609 TIMING: 1782000 CPU: 4856.09, 0.00258907/step Wall: 4856.09, 0.00258907/step, 2.31434 hours remaining, 209.371094 MB of memory in use. ENERGY: 1782000 569.7212 1741.6046 1759.5097 101.6433 -212102.0048 18085.4345 0.0000 0.0000 34732.9755 -155111.1160 301.2224 -189844.0915 -155019.6174 300.3883 -160.2407 -129.1630 564440.1113 0.0006 -0.1053 PRESSURE: 1783000 54.302 88.6983 177.313 88.6979 -121.979 -155.507 177.313 -155.507 -49.8653 GPRESSURE: 1783000 47.4796 167.271 169.346 54.5806 -61.9429 -121.75 205.615 -134.242 -6.65176 PRESSAVG: 1783000 16.8578 0.934948 -6.69081 0.934944 -31.8824 13.932 -6.69079 13.932 10.9524 GPRESSAVG: 1783000 16.6214 1.02744 -6.74894 0.868165 -31.9843 13.5709 -7.00844 14.6373 11.1769 TIMING: 1783000 CPU: 4858.68, 0.00259126/step Wall: 4858.68, 0.00259126/step, 2.31558 hours remaining, 209.371094 MB of memory in use. ENERGY: 1783000 583.3076 1765.6421 1805.5176 96.7334 -212626.7367 18341.7042 0.0000 0.0000 34615.9096 -155417.9221 300.2071 -190033.8317 -155325.9516 299.3656 -39.1808 -7.0383 560461.1423 -1.3574 -1.3953 PRESSURE: 1784000 -114.8 -58.62 252.239 -58.6206 318.732 -147.517 252.241 -147.517 -40.6354 GPRESSURE: 1784000 -72.241 -39.2961 208.314 -80.3073 325.16 -129.458 236.065 -152.279 13.7755 PRESSAVG: 1784000 30.4957 35.9215 -18.1008 35.9215 -15.1542 -5.62582 -18.1008 -5.62577 -1.79343 GPRESSAVG: 1784000 30.419 35.883 -18.2422 35.6856 -15.2855 -5.50339 -17.9298 -5.74667 -1.58797 TIMING: 1784000 CPU: 4861.26, 0.00257922/step Wall: 4861.26, 0.00257922/step, 2.3041 hours remaining, 209.371094 MB of memory in use. ENERGY: 1784000 574.9037 1780.4124 1760.2821 97.6573 -212634.6472 18425.6879 0.0000 0.0000 34401.5696 -155594.1343 298.3483 -189995.7039 -155500.9772 298.9368 54.4321 88.8983 560690.2558 4.5160 4.5152 LDB: ============= START OF LOAD BALANCING ============== 4865.3 LDB: ============== END OF LOAD BALANCING =============== 4865.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4865.3 LDB: ============= START OF LOAD BALANCING ============== 4865.56 LDB: Largest compute 5843 load 0.020844 is 17.5% of average load 0.118989 LDB: Average compute 0.001338 is 1.1% of average load 0.118989 LDB: TIME 4865.56 LOAD: AVG 0.118989 MAX 0.165007 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 4865.56 LOAD: AVG 0.118989 MAX 0.165007 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: TIME 4865.56 LOAD: AVG 0.118989 MAX 0.165007 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: ============== END OF LOAD BALANCING =============== 4865.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4865.57 PRESSURE: 1785000 39.542 8.53664 3.16238 8.53759 -203.266 98.999 3.16252 99.0015 -215.536 GPRESSURE: 1785000 71.3054 -96.8282 12.8423 51.5473 -211.182 175.51 -29.2437 58.5411 -147.437 PRESSAVG: 1785000 35.6973 -9.09374 16.5856 -9.09374 22.63 16.967 16.5856 16.967 -40.6105 GPRESSAVG: 1785000 35.4517 -8.863 16.6983 -9.21307 22.6946 17.2114 16.8593 17.0384 -40.4261 TIMING: 1785000 CPU: 4863.87, 0.00260392/step Wall: 4863.87, 0.00260392/step, 2.32544 hours remaining, 208.195312 MB of memory in use. ENERGY: 1785000 580.3561 1767.5551 1741.3806 107.3828 -212682.1092 18210.6670 0.0000 0.0000 34471.1957 -155803.5719 298.9521 -190274.7676 -155713.9706 298.1449 -126.4202 -95.7714 561206.3392 5.9056 5.9068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1785000 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: 1786000 -381.732 94.1822 64.6991 94.182 95.5763 -52.7886 64.6993 -52.788 -86.0248 GPRESSURE: 1786000 -280.573 73.4697 10.3808 82.9275 103.831 27.8347 55.2853 -94.1849 -96.2592 PRESSAVG: 1786000 36.1363 33.5371 -11.5135 33.5372 0.00512074 -3.17153 -11.5135 -3.17157 -17.1816 GPRESSAVG: 1786000 36.341 32.8672 -11.5555 33.4778 0.0286198 -3.43748 -11.6953 -3.18175 -17.4909 TIMING: 1786000 CPU: 4875.85, 0.0119775/step Wall: 4875.85, 0.0119775/step, 10.6933 hours remaining, 208.519531 MB of memory in use. ENERGY: 1786000 614.8768 1820.4956 1759.3606 105.5210 -212535.4188 18175.5850 0.0000 0.0000 34249.6958 -155809.8840 297.0311 -190059.5798 -155716.5379 298.3804 -124.0603 -91.0003 561801.8778 6.3199 6.2929 PRESSURE: 1787000 -206.995 -196.584 91.7501 -196.585 -151.857 -12.5196 91.7494 -12.5199 -6.18381 GPRESSURE: 1787000 -156.227 -230.906 92.8726 -188.206 -93.2597 59.4401 151.79 -13.9663 -23.2217 PRESSAVG: 1787000 36.0605 -7.85005 22.0905 -7.85002 -4.70493 -10.0985 22.0905 -10.0985 -18.6717 GPRESSAVG: 1787000 35.9856 -7.43767 22.086 -7.80077 -4.99942 -9.91063 22.242 -10.1114 -18.4365 TIMING: 1787000 CPU: 4878.43, 0.00258838/step Wall: 4878.43, 0.00258838/step, 2.31013 hours remaining, 208.519531 MB of memory in use. ENERGY: 1787000 573.9280 1782.6632 1735.3291 104.5256 -212545.2814 18185.0935 0.0000 0.0000 34386.3300 -155777.4120 298.2161 -190163.7420 -155686.8049 298.2112 -121.6786 -90.9029 563028.9432 4.2280 4.1832 PRESSURE: 1788000 -121.807 -39.5807 -51.5151 -39.5807 -129.088 104.593 -51.5146 104.594 -52.4525 GPRESSURE: 1788000 -117.367 -39.0938 -56.0823 -33.309 -85.0172 62.8422 -61.4572 114.466 -2.0691 PRESSAVG: 1788000 1.39077 25.7632 -23.8341 25.7632 1.37148 -12.1268 -23.8341 -12.1268 -23.4499 GPRESSAVG: 1788000 1.46989 25.072 -24.1326 25.6342 1.29869 -12.5354 -23.9823 -11.9018 -23.544 TIMING: 1788000 CPU: 4881.02, 0.0025897/step Wall: 4881.02, 0.0025897/step, 2.31059 hours remaining, 208.519531 MB of memory in use. ENERGY: 1788000 599.7351 1774.3769 1751.9108 125.6165 -212110.5678 18008.4941 0.0000 0.0000 34436.6977 -155413.7366 298.6529 -189850.4343 -155326.8996 298.1271 -101.1158 -68.1511 560321.3565 -6.8959 -6.9251 LDB: ============= START OF LOAD BALANCING ============== 4885.05 LDB: ============== END OF LOAD BALANCING =============== 4885.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4885.05 LDB: ============= START OF LOAD BALANCING ============== 4885.32 LDB: Largest compute 5843 load 0.020046 is 16.8% of average load 0.119105 LDB: Average compute 0.001341 is 1.1% of average load 0.119105 LDB: TIME 4885.32 LOAD: AVG 0.119105 MAX 0.166275 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 4885.32 LOAD: AVG 0.119105 MAX 0.166275 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 4885.32 LOAD: AVG 0.119105 MAX 0.166275 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4885.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4885.33 PRESSURE: 1789000 131.248 -43.6563 96.0181 -43.6559 -66.0004 -99.3421 96.0199 -99.3418 -256.632 GPRESSURE: 1789000 144.533 -84.4327 100.753 -14.3638 -17.1428 -117.747 109.71 -36.493 -217.243 PRESSAVG: 1789000 45.4959 4.21062 4.01944 4.21059 -9.30503 -19.7699 4.0194 -19.7699 -12.899 GPRESSAVG: 1789000 45.3856 4.15026 3.76832 4.12196 -9.201 -19.6549 4.51008 -19.5389 -12.9068 TIMING: 1789000 CPU: 4883.63, 0.00260391/step Wall: 4883.63, 0.00260391/step, 2.32255 hours remaining, 209.878906 MB of memory in use. ENERGY: 1789000 592.9190 1810.9626 1729.8568 93.8275 -212383.8542 18188.7148 0.0000 0.0000 34521.5304 -155446.0432 299.3886 -189967.5736 -155349.4140 299.0576 -63.7950 -29.9509 561308.2351 7.7640 7.7593 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1790000 WRITING COORDINATES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1790000 61.2359 -158.031 225.586 -158.031 146.083 19.6119 225.588 19.6121 22.1783 GPRESSURE: 1790000 145.897 -168.32 168.541 -111.398 179.364 55.2445 214.521 35.4685 -7.72829 PRESSAVG: 1790000 -11.9242 6.65567 34.8272 6.65564 46.222 6.7409 34.8273 6.74092 -48.8886 GPRESSAVG: 1790000 -11.9548 7.00648 35.2178 6.73889 46.6649 6.63331 34.3928 6.23154 -48.9893 TIMING: 1790000 CPU: 4886.26, 0.00263306/step Wall: 4886.26, 0.00263306/step, 2.34781 hours remaining, 210.082031 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: 1790000 597.3173 1813.8961 1745.1843 92.1305 -212576.7106 18484.1067 0.0000 0.0000 34357.3127 -155486.7630 297.9644 -189844.0758 -155398.3584 299.0399 76.4992 105.8444 561183.5220 -4.8636 -4.7597 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1790000 WRITING VELOCITIES TO RESTART FILE AT STEP 1790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1791000 -167.61 73.7063 123.158 73.708 -110.149 125.937 123.159 125.937 16.4121 GPRESSURE: 1791000 -191.303 67.407 79.4232 54.1271 -39.9173 127.241 154.447 45.6939 73.7321 PRESSAVG: 1791000 -12.4422 11.029 -9.87475 11.0289 7.14213 16.3845 -9.87476 16.3844 20.9558 GPRESSAVG: 1791000 -12.5348 10.848 -9.52566 11.0659 7.06711 16.5864 -9.82478 16.2269 21.0645 TIMING: 1791000 CPU: 4888.86, 0.00259545/step Wall: 4888.86, 0.00259545/step, 2.31356 hours remaining, 210.082031 MB of memory in use. ENERGY: 1791000 623.2616 1801.5883 1716.7448 103.6775 -212384.9989 18080.6235 0.0000 0.0000 34413.5931 -155645.5102 298.4525 -190059.1033 -155557.6356 299.1338 -87.1156 -52.4959 559841.9012 5.2186 5.1990 PRESSURE: 1792000 67.4828 -99.556 -54.1707 -99.5569 28.1441 126.328 -54.1702 126.328 286.047 GPRESSURE: 1792000 125.046 -115.555 62.7961 -25.7539 73.3314 126.192 -109.632 101.01 289.18 PRESSAVG: 1792000 -19.8722 13.3321 -18.7338 13.3321 -4.72464 4.27127 -18.7337 4.27128 26.2442 GPRESSAVG: 1792000 -19.9223 13.4977 -18.9043 12.9321 -4.91373 4.04783 -18.7398 4.55903 26.1297 TIMING: 1792000 CPU: 4891.44, 0.00258445/step Wall: 4891.44, 0.00258445/step, 2.30303 hours remaining, 210.082031 MB of memory in use. ENERGY: 1792000 612.3186 1796.7015 1728.9689 94.1755 -212988.9658 18493.8936 0.0000 0.0000 34414.0368 -155848.8709 298.4564 -190262.9077 -155757.7617 298.0618 127.2246 162.5192 559271.7118 0.5491 0.4312 LDB: ============= START OF LOAD BALANCING ============== 4895.48 LDB: ============== END OF LOAD BALANCING =============== 4895.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4895.48 LDB: ============= START OF LOAD BALANCING ============== 4895.74 LDB: Largest compute 5842 load 0.019773 is 16.6% of average load 0.119102 LDB: Average compute 0.001337 is 1.1% of average load 0.119102 LDB: TIME 4895.74 LOAD: AVG 0.119102 MAX 0.167496 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 4895.74 LOAD: AVG 0.119102 MAX 0.167496 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: TIME 4895.74 LOAD: AVG 0.119102 MAX 0.167496 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4895.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4895.75 PRESSURE: 1793000 -149.798 -221.532 -34.7525 -221.532 98.0245 85.362 -34.7529 85.3619 -77.3878 GPRESSURE: 1793000 -146.875 -168.642 27.3942 -201.311 144.288 90.404 -97.9127 19.2261 -36.019 PRESSAVG: 1793000 0.350537 20.2577 -15.8636 20.2577 -25.83 -3.49169 -15.8636 -3.49169 31.4316 GPRESSAVG: 1793000 0.318995 20.3507 -15.7623 20.8952 -25.88 -3.32654 -15.9788 -3.70625 31.316 TIMING: 1793000 CPU: 4894.05, 0.00261074/step Wall: 4894.05, 0.00261074/step, 2.32573 hours remaining, 209.882812 MB of memory in use. ENERGY: 1793000 591.3676 1814.6796 1708.7094 95.0448 -212516.2345 18315.6943 0.0000 0.0000 34553.2738 -155437.4651 299.6639 -189990.7389 -155340.8727 297.9539 -43.0538 -12.8687 562951.3074 1.9840 1.9183 PRESSURE: 1794000 -312.271 16.6027 -138.686 16.603 162.961 -272.314 -138.685 -272.314 -4.09469 GPRESSURE: 1794000 -268.545 81.1313 -108.567 -60.1736 178.588 -269.935 -111.71 -246.003 42.8251 PRESSAVG: 1794000 -31.7709 2.87718 -8.23756 2.87719 -0.804145 -8.81408 -8.23749 -8.81409 18.3145 GPRESSAVG: 1794000 -31.8946 2.99136 -8.56803 2.66864 -0.788219 -8.7331 -8.1372 -8.43473 18.4071 TIMING: 1794000 CPU: 4896.65, 0.00259953/step Wall: 4896.65, 0.00259953/step, 2.31503 hours remaining, 210.085938 MB of memory in use. ENERGY: 1794000 615.0907 1828.9338 1709.2599 95.2521 -212403.9616 18255.1479 0.0000 0.0000 34461.8803 -155438.3969 298.8713 -189900.2772 -155350.6892 298.7353 -51.1349 -15.7106 561400.0383 -4.7535 -4.7586 PRESSURE: 1795000 -228.227 100.657 -23.177 100.657 -28.1938 4.53223 -23.1769 4.53286 -203 GPRESSURE: 1795000 -222.246 34.8414 7.34372 113.756 -2.86345 -33.9245 -9.50157 -5.18258 -137.312 PRESSAVG: 1795000 -11.2941 -6.81917 19.5548 -6.81919 21.2133 1.42628 19.5548 1.42629 -13.5697 GPRESSAVG: 1795000 -11.351 -7.10968 19.9438 -6.49588 20.9609 1.33118 19.3999 1.60033 -13.2964 TIMING: 1795000 CPU: 4899.24, 0.00258633/step Wall: 4899.24, 0.00258633/step, 2.30255 hours remaining, 210.085938 MB of memory in use. ENERGY: 1795000 604.5396 1831.4707 1745.8488 99.6945 -211846.3225 17807.1111 0.0000 0.0000 34546.5122 -155211.1457 299.6053 -189757.6579 -155115.8653 299.5635 -153.1402 -120.8071 562816.5454 -1.2169 -1.2288 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1795000 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: 1796000 -138.158 -104.053 100.734 -104.052 19.8212 57.0091 100.734 57.0093 16.836 GPRESSURE: 1796000 -140.966 -131.882 121.97 -134.608 73.4523 4.25271 102.023 64.1097 73.8824 PRESSAVG: 1796000 -29.516 -24.3178 -5.80389 -24.3177 45.2644 -13.4774 -5.80392 -13.4774 -27.8445 GPRESSAVG: 1796000 -29.4423 -23.9367 -6.21471 -25.0312 45.2817 -13.2871 -5.83673 -14.0316 -27.96 TIMING: 1796000 CPU: 4901.86, 0.00261979/step Wall: 4901.86, 0.00261979/step, 2.33161 hours remaining, 210.210938 MB of memory in use. ENERGY: 1796000 555.2928 1815.9508 1722.5431 88.9500 -211623.9800 17951.1335 0.0000 0.0000 34488.0854 -155002.0244 299.0986 -189490.1098 -154912.3419 299.8883 -33.8338 2.1228 561613.5252 -4.0320 -4.0402 LDB: ============= START OF LOAD BALANCING ============== 4905.89 LDB: ============== END OF LOAD BALANCING =============== 4905.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4905.89 LDB: ============= START OF LOAD BALANCING ============== 4906.15 LDB: Largest compute 5843 load 0.019885 is 16.7% of average load 0.119039 LDB: Average compute 0.001346 is 1.1% of average load 0.119039 LDB: TIME 4906.15 LOAD: AVG 0.119039 MAX 0.166608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.371 MB LDB: TIME 4906.15 LOAD: AVG 0.119039 MAX 0.166608 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 4906.15 LOAD: AVG 0.119039 MAX 0.166608 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4906.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4906.16 PRESSURE: 1797000 -134.654 -113.218 -72.4696 -113.217 -36.1959 29.0211 -72.471 29.0192 -101.892 GPRESSURE: 1797000 -103.435 -75.989 -129.624 -137.147 -4.62521 -82.5854 -34.2761 64.9711 -73.3578 PRESSAVG: 1797000 -9.53489 -16.8358 -7.74038 -16.8359 28.2552 2.12256 -7.74042 2.12262 -27.7745 GPRESSAVG: 1797000 -9.63446 -17.2935 -7.014 -16.4681 28.544 2.06122 -7.7015 2.67685 -27.6603 TIMING: 1797000 CPU: 4904.44, 0.00258534/step Wall: 4904.44, 0.00258534/step, 2.30024 hours remaining, 207.683594 MB of memory in use. ENERGY: 1797000 582.1792 1793.0600 1744.6320 108.4316 -211695.0456 17885.9865 0.0000 0.0000 34802.8861 -154777.8702 301.8287 -189580.7562 -154683.5898 300.9295 -90.9140 -60.4726 561708.1208 -3.0181 -2.9169 PRESSURE: 1798000 130.167 -2.72977 -7.11439 -2.72955 -40.5538 91.3011 -7.11502 91.301 -125.123 GPRESSURE: 1798000 157.55 41.9922 30.4477 -11.3242 -8.19237 74.4783 -2.04089 85.8255 -84.8682 PRESSAVG: 1798000 -14.4087 7.07725 -14.026 7.07723 22.9296 -26.7438 -14.026 -26.7439 -1.53202 GPRESSAVG: 1798000 -14.0278 7.43584 -14.6181 6.63059 22.6852 -26.7655 -13.8327 -26.7199 -1.69336 TIMING: 1798000 CPU: 4907.02, 0.0025762/step Wall: 4907.02, 0.0025762/step, 2.29139 hours remaining, 207.683594 MB of memory in use. ENERGY: 1798000 634.7979 1773.7519 1750.6228 103.5604 -212246.6009 18280.2521 0.0000 0.0000 34504.4953 -155199.1206 299.2409 -189703.6159 -155101.2497 300.1600 -11.8367 21.4964 561837.0489 2.3296 2.3214 PRESSURE: 1799000 -24.474 -32.7214 13.5598 -32.7228 -15.4036 -95.6223 13.5595 -95.623 43.6411 GPRESSURE: 1799000 33.8636 -93.8295 -73.0679 -28.0898 21.7066 -41.2219 -19.8037 -109.838 43.6429 PRESSAVG: 1799000 26.1932 2.45302 4.99819 2.45303 11.6416 -22.0937 4.99818 -22.0937 -28.9302 GPRESSAVG: 1799000 26.0272 2.25535 5.16596 2.85766 11.5078 -21.8269 4.70652 -22.1666 -28.617 TIMING: 1799000 CPU: 4909.6, 0.00258673/step Wall: 4909.6, 0.00258673/step, 2.30003 hours remaining, 207.683594 MB of memory in use. ENERGY: 1799000 602.9332 1812.1331 1706.6868 108.0768 -212039.0866 18218.2494 0.0000 0.0000 34371.1011 -155219.9061 298.0840 -189591.0071 -155131.8596 299.6889 1.2545 33.0710 562645.2107 2.9682 2.9727 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 -166.845 -93.6715 158.714 -93.6711 85.0343 91.4745 158.714 91.475 -303.888 GPRESSURE: 1800000 -126.85 -178.059 77.8907 -56.4139 90.3798 119.251 183.986 103.233 -256.044 PRESSAVG: 1800000 31.0638 -14.7976 9.36917 -14.7976 -18.5055 15.1258 9.36922 15.1259 -9.78558 GPRESSAVG: 1800000 31.2498 -14.7621 8.95803 -14.9806 -18.3161 14.7522 9.88112 15.0144 -10.1313 TIMING: 1800000 CPU: 4912.2, 0.00259848/step Wall: 4912.2, 0.00259848/step, 2.30976 hours remaining, 207.683594 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: 1800000 653.5996 1740.8534 1744.2848 115.4200 -212211.5623 18125.9456 0.0000 0.0000 34571.9359 -155259.5229 299.8258 -189831.4588 -155164.3804 299.3028 -128.5664 -97.5047 562980.6053 0.9242 0.9341 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1800000 LDB: ============= START OF LOAD BALANCING ============== 4916.23 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4916.23 LDB: =============== DONE WITH MIGRATION ================ 4916.24 LDB: ============= START OF LOAD BALANCING ============== 4916.49 LDB: Largest compute 5842 load 0.022814 is 19.2% of average load 0.119050 LDB: Average compute 0.001347 is 1.1% of average load 0.119050 LDB: TIME 4916.5 LOAD: AVG 0.11905 MAX 0.166641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.508 MB LDB: TIME 4916.5 LOAD: AVG 0.11905 MAX 0.166641 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: TIME 4916.5 LOAD: AVG 0.11905 MAX 0.166641 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.711 MB LDB: ============== END OF LOAD BALANCING =============== 4916.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4916.5 PRESSURE: 1801000 246.164 -69.8456 55.3476 -69.8455 -26.9056 104.126 55.3469 104.126 -69.2469 GPRESSURE: 1801000 321.63 -143.288 33.1508 -22.4163 21.4808 82.0134 53.2604 98.1612 -94.5774 PRESSAVG: 1801000 19.2328 19.9705 -18.8573 19.9705 -10.68 31.7995 -18.8573 31.7995 -19.5244 GPRESSAVG: 1801000 18.8549 20.1867 -18.4635 19.4432 -10.8016 31.681 -18.7555 31.7191 -19.1558 TIMING: 1801000 CPU: 4914.8, 0.0025929/step Wall: 4914.8, 0.0025929/step, 2.30408 hours remaining, 208.972656 MB of memory in use. ENERGY: 1801000 624.5510 1771.9272 1760.9588 98.0680 -212453.0354 18399.9669 0.0000 0.0000 34489.6315 -155307.9320 299.1120 -189797.5635 -155222.7639 299.0231 50.0037 82.8446 560897.4702 -3.6572 -3.7008 PRESSURE: 1802000 -87.9012 -178.084 4.41026 -178.084 222.621 -24.9157 4.4104 -24.916 -5.4587 GPRESSURE: 1802000 -24.3861 -172.727 -21.6445 -154.76 274.982 104.034 -30.057 -98.19 -14.2831 PRESSAVG: 1802000 -2.62583 34.4993 6.22077 34.4993 1.91219 -18.4391 6.22075 -18.439 20.6255 GPRESSAVG: 1802000 -2.43056 34.4027 6.49344 34.6404 2.08744 -18.7391 6.07888 -18.3595 20.5133 TIMING: 1802000 CPU: 4917.38, 0.00257968/step Wall: 4917.38, 0.00257968/step, 2.29162 hours remaining, 208.972656 MB of memory in use. ENERGY: 1802000 596.9997 1780.3883 1747.1307 95.7997 -212363.3585 18166.8291 0.0000 0.0000 34607.4401 -155368.7708 300.1337 -189976.2109 -155276.3233 299.1936 43.0870 78.7709 560690.2027 6.6373 6.7234 PRESSURE: 1803000 -68.097 37.4482 -94.9824 37.4478 -54.9215 -12.0201 -94.9826 -12.0207 92.2433 GPRESSURE: 1803000 -23.7193 54.3182 -108.047 30.4522 -24.7134 -25.5059 -177.082 27.59 103.335 PRESSAVG: 1803000 -23.3687 7.1135 -11.1955 7.1135 12.7773 -11.7615 -11.1955 -11.7615 -2.56908 GPRESSAVG: 1803000 -23.123 6.88891 -11.0351 7.06354 12.7839 -11.3238 -11.317 -11.8521 -2.7875 TIMING: 1803000 CPU: 4919.96, 0.00258691/step Wall: 4919.96, 0.00258691/step, 2.29732 hours remaining, 208.972656 MB of memory in use. ENERGY: 1803000 592.2361 1737.7584 1742.9435 108.2175 -211797.6526 18189.7822 0.0000 0.0000 34447.4079 -154979.3071 298.7458 -189426.7150 -154884.8168 299.9560 -10.2584 18.3009 563563.4551 -4.3868 -4.3755 PRESSURE: 1804000 178.214 -107.063 -109.81 -107.062 54.486 -25.5212 -109.81 -25.5217 101.102 GPRESSURE: 1804000 160.456 -64.3592 -69.3363 -184.407 57.6267 -73.0681 -113.704 26.4159 198.012 PRESSAVG: 1804000 -16.8816 -6.3422 -8.59849 -6.34228 8.50764 -7.92006 -8.59848 -7.92001 11.7996 GPRESSAVG: 1804000 -16.9987 -6.28818 -8.66307 -6.36382 8.3231 -7.79957 -8.2738 -7.85289 12.1106 TIMING: 1804000 CPU: 4922.55, 0.00258917/step Wall: 4922.55, 0.00258917/step, 2.29861 hours remaining, 208.972656 MB of memory in use. ENERGY: 1804000 597.3667 1783.6045 1743.9365 112.2893 -212393.1771 18373.6511 0.0000 0.0000 34490.3143 -155292.0148 299.1179 -189782.3291 -155199.8505 300.2349 111.2673 138.6985 561302.0720 1.1419 1.1450 LDB: ============= START OF LOAD BALANCING ============== 4926.58 LDB: ============== END OF LOAD BALANCING =============== 4926.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4926.58 LDB: ============= START OF LOAD BALANCING ============== 4926.84 LDB: Largest compute 5842 load 0.022230 is 18.7% of average load 0.119112 LDB: Average compute 0.001347 is 1.1% of average load 0.119112 LDB: TIME 4926.85 LOAD: AVG 0.119112 MAX 0.163785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.734 MB LDB: TIME 4926.85 LOAD: AVG 0.119112 MAX 0.163785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: TIME 4926.85 LOAD: AVG 0.119112 MAX 0.163785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: ============== END OF LOAD BALANCING =============== 4926.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4926.85 PRESSURE: 1805000 -12.5282 16.6177 -19.7379 16.6191 -109.993 162.091 -19.7379 162.093 82.4632 GPRESSURE: 1805000 33.4342 9.89819 -66.4312 -9.26117 -94.3576 149.9 13.2649 185.823 118.209 PRESSAVG: 1805000 32.7717 20.0947 -4.68667 20.0947 -38.2699 -5.89356 -4.68663 -5.89359 0.0765967 GPRESSAVG: 1805000 32.8299 19.8264 -4.35243 20.3879 -38.2134 -6.06197 -4.79972 -5.71138 -0.0225301 TIMING: 1805000 CPU: 4925.15, 0.00259641/step Wall: 4925.15, 0.00259641/step, 2.30431 hours remaining, 208.597656 MB of memory in use. ENERGY: 1805000 606.8246 1748.7872 1734.3108 92.9695 -212244.2713 18116.9762 0.0000 0.0000 34503.9966 -155440.4063 299.2366 -189944.4029 -155345.3185 299.5414 -13.3525 19.0952 560700.7739 -1.8072 -1.8020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1805000 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: 1806000 -25.0716 278.264 223.142 278.263 -204.855 11.4106 223.141 11.411 -68.2276 GPRESSURE: 1806000 -39.2882 187.112 172.658 303.43 -153.942 -11.0551 197.119 46.9659 6.3096 PRESSAVG: 1806000 -11.9507 4.521 -6.993 4.521 -8.91225 -15.189 -6.99304 -15.189 3.88524 GPRESSAVG: 1806000 -12.214 4.4689 -7.03799 4.67481 -8.65592 -14.9337 -7.07505 -15.7128 4.0726 TIMING: 1806000 CPU: 4928.05, 0.00290468/step Wall: 4928.05, 0.00290468/step, 2.57709 hours remaining, 208.667969 MB of memory in use. ENERGY: 1806000 604.3409 1795.5132 1739.3188 108.5741 -212379.4783 18149.6043 0.0000 0.0000 34776.4844 -155205.6425 301.5997 -189982.1269 -155106.9858 299.3616 -99.3847 -62.3067 561431.9859 -5.6592 -5.5991 PRESSURE: 1807000 346.687 -23.1174 101.009 -23.1175 214.561 -122.589 101.009 -122.59 170.22 GPRESSURE: 1807000 399.66 -164.251 144.262 66.2419 221.611 -74.456 34.6856 -126.551 219.099 PRESSAVG: 1807000 13.2084 2.25959 8.95486 2.25963 11.0096 -27.5469 8.95486 -27.547 -17.709 GPRESSAVG: 1807000 13.2253 2.52973 9.07529 1.80336 11.1578 -27.7371 8.53678 -27.3536 -17.6635 TIMING: 1807000 CPU: 4930.64, 0.00258482/step Wall: 4930.64, 0.00258482/step, 2.29259 hours remaining, 208.667969 MB of memory in use. ENERGY: 1807000 643.3784 1841.8853 1750.3096 99.2479 -212720.2273 18699.3658 0.0000 0.0000 34500.2644 -155185.7760 299.2042 -189686.0404 -155093.9372 299.8490 243.8227 280.1236 559893.7524 2.1697 2.2399 PRESSURE: 1808000 56.2874 -204.431 104.623 -204.431 -20.1006 -50.1513 104.622 -50.1511 67.8926 GPRESSURE: 1808000 87.435 -130.954 157.853 -184.839 39.7236 -45.2128 101.514 7.8609 70.7179 PRESSAVG: 1808000 -15.2144 26.1164 -14.3615 26.1165 -8.76246 1.4577 -14.3615 1.45769 27.4048 GPRESSAVG: 1808000 -15.3497 26.1587 -14.312 26.4472 -8.65055 1.35172 -13.9626 1.48469 27.2987 TIMING: 1808000 CPU: 4933.22, 0.00258199/step Wall: 4933.22, 0.00258199/step, 2.28936 hours remaining, 208.667969 MB of memory in use. ENERGY: 1808000 583.5519 1813.7910 1728.4288 99.0849 -212505.4924 18315.7726 0.0000 0.0000 34255.9290 -155708.9342 297.0852 -189964.8631 -155615.2329 299.2280 34.6931 65.9588 560792.4929 1.1426 1.0995 LDB: ============= START OF LOAD BALANCING ============== 4937.25 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4937.25 LDB: =============== DONE WITH MIGRATION ================ 4937.25 LDB: ============= START OF LOAD BALANCING ============== 4937.51 LDB: Largest compute 5842 load 0.024460 is 20.5% of average load 0.119039 LDB: Average compute 0.001348 is 1.1% of average load 0.119039 LDB: TIME 4937.51 LOAD: AVG 0.119039 MAX 0.165207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.133 MB LDB: TIME 4937.51 LOAD: AVG 0.119039 MAX 0.165207 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: TIME 4937.51 LOAD: AVG 0.119039 MAX 0.165207 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4937.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4937.52 PRESSURE: 1809000 -28.8629 -11.2156 33.2971 -11.2169 209.085 -66.5195 33.2962 -66.5199 3.30344 GPRESSURE: 1809000 34.1723 -38.5337 59.256 8.55627 174.516 -159.724 -0.856177 -88.994 69.0096 PRESSAVG: 1809000 -14.3375 22.2065 -3.81802 22.2065 14.1312 -7.29809 -3.81801 -7.29809 11.0349 GPRESSAVG: 1809000 -14.1437 21.8579 -3.80629 22.2831 14.124 -7.32293 -3.86285 -7.48702 10.9878 TIMING: 1809000 CPU: 4935.81, 0.00258901/step Wall: 4935.81, 0.00258901/step, 2.29487 hours remaining, 210.394531 MB of memory in use. ENERGY: 1809000 609.0000 1805.7792 1758.9165 106.8163 -212603.5035 18354.4817 0.0000 0.0000 34535.4750 -155433.0349 299.5095 -189968.5098 -155329.5061 298.0693 61.1752 92.5658 561015.9461 3.6096 3.6560 PRESSURE: 1810000 192.593 -90.9155 -138.805 -90.9163 -147.162 19.9987 -138.805 19.9983 146.424 GPRESSURE: 1810000 252.151 -154.148 -92.6015 -128.585 -116.614 37.2777 -169.669 2.11269 150.023 PRESSAVG: 1810000 2.5368 -16.7651 -17.5953 -16.7651 -17.2754 1.39463 -17.5953 1.39462 18.7728 GPRESSAVG: 1810000 2.31269 -16.4621 -17.8234 -16.7262 -17.0005 1.59652 -17.8373 1.71121 18.876 TIMING: 1810000 CPU: 4938.38, 0.00257139/step Wall: 4938.38, 0.00257139/step, 2.27854 hours remaining, 210.394531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1810000 612.6700 1814.3691 1732.1914 100.8179 -212646.6197 18473.0699 0.0000 0.0000 34411.2801 -155502.2212 298.4325 -189913.5014 -155412.1692 298.7702 63.9514 95.1866 560653.8537 1.3448 1.3961 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 85.0902 -76.099 140.997 -76.0999 146.31 -98.9865 140.996 -98.9874 285.458 GPRESSURE: 1811000 105.168 -157.463 189.21 -57.1087 197.083 -63.2995 130.302 -166.061 317.537 PRESSAVG: 1811000 5.65048 -25.9663 -18.5547 -25.9663 2.01667 14.2345 -18.5547 14.2345 8.87755 GPRESSAVG: 1811000 5.93944 -26.4833 -18.3158 -25.806 1.8718 13.7521 -18.5195 14.2925 8.74987 TIMING: 1811000 CPU: 4941.31, 0.00293421/step Wall: 4941.31, 0.00293421/step, 2.59922 hours remaining, 210.519531 MB of memory in use. ENERGY: 1811000 557.2060 1803.5133 1732.4003 95.6379 -212580.3289 18504.1133 0.0000 0.0000 34640.2840 -155247.1739 300.4185 -189887.4579 -155151.8536 299.3848 172.2860 206.5959 561621.9245 5.5149 5.5204 PRESSURE: 1812000 -23.691 -26.7325 4.03416 -26.7336 -342.634 7.86972 4.03406 7.87009 45.5636 GPRESSURE: 1812000 -42.8775 55.5028 -21.9955 -32.3878 -271.688 -7.85842 -14.0874 25.5618 101.712 PRESSAVG: 1812000 -23.7341 -12.8795 9.61108 -12.8796 12.7877 3.88175 9.61107 3.88175 13.9765 GPRESSAVG: 1812000 -24.0236 -12.6245 9.62673 -12.7573 13.0308 4.17436 9.74605 4.22167 13.9058 TIMING: 1812000 CPU: 4943.9, 0.00258343/step Wall: 4943.9, 0.00258343/step, 2.28777 hours remaining, 210.519531 MB of memory in use. ENERGY: 1812000 614.4501 1808.9340 1745.9724 114.0352 -212080.5674 18107.6040 0.0000 0.0000 34512.5541 -155177.0174 299.3108 -189689.5715 -155087.2057 299.4527 -106.9205 -70.9512 561004.3962 1.0100 0.9710 LDB: ============= START OF LOAD BALANCING ============== 4947.92 LDB: ============== END OF LOAD BALANCING =============== 4947.92 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4947.93 LDB: ============= START OF LOAD BALANCING ============== 4948.19 LDB: Largest compute 5842 load 0.022400 is 18.8% of average load 0.119073 LDB: Average compute 0.001343 is 1.1% of average load 0.119073 LDB: TIME 4948.19 LOAD: AVG 0.119073 MAX 0.16743 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.492 MB LDB: TIME 4948.19 LOAD: AVG 0.119073 MAX 0.16743 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.547 MB LDB: TIME 4948.19 LOAD: AVG 0.119073 MAX 0.16743 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.547 MB LDB: ============== END OF LOAD BALANCING =============== 4948.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4948.2 PRESSURE: 1813000 -311.886 136.085 71.7743 136.084 53.3792 -79.9935 71.7744 -79.9934 -96.5018 GPRESSURE: 1813000 -215.175 114.233 -45.1812 139.533 91.4441 -138.488 149.367 -46.0966 -141.005 PRESSAVG: 1813000 -53.4613 0.0902842 31.9693 0.0902917 52.3393 29.525 31.9694 29.5249 9.44844 GPRESSAVG: 1813000 -53.324 0.222145 32.1069 0.326305 52.1918 29.2943 31.9438 29.1616 9.42475 TIMING: 1813000 CPU: 4946.49, 0.00259158/step Wall: 4946.49, 0.00259158/step, 2.29426 hours remaining, 209.679688 MB of memory in use. ENERGY: 1813000 623.2793 1773.2044 1714.3627 110.2434 -212221.9378 18134.5540 0.0000 0.0000 34565.4567 -155300.8374 299.7696 -189866.2941 -155212.2418 299.4587 -118.3364 -88.2453 561939.5685 2.7755 2.7642 PRESSURE: 1814000 57.9573 96.608 100.719 96.6077 -1.63682 -80.2507 100.718 -80.2505 -89.0057 GPRESSURE: 1814000 25.0962 54.5988 91.0345 87.7758 80.9104 -129.056 96.1963 -61.7141 -44.2297 PRESSAVG: 1814000 -12.9499 -10.9248 -32.7056 -10.9248 13.741 -26.1339 -32.7056 -26.1339 -11.8856 GPRESSAVG: 1814000 -12.7544 -11.1022 -32.387 -11.3156 13.6736 -25.6094 -32.428 -26.4607 -11.9831 TIMING: 1814000 CPU: 4949.06, 0.00257402/step Wall: 4949.06, 0.00257402/step, 2.27801 hours remaining, 209.882812 MB of memory in use. ENERGY: 1814000 624.8937 1793.3831 1723.2850 88.1152 -212610.5944 18386.5412 0.0000 0.0000 34659.3049 -155335.0713 300.5835 -189994.3761 -155242.8338 299.3059 -10.8951 20.5923 562956.4169 -3.6982 -3.6880 PRESSURE: 1815000 -95.386 -244.63 122.851 -244.629 10.1674 45.1756 122.851 45.1748 -157.17 GPRESSURE: 1815000 -60.0255 -228.024 121.24 -272.699 62.9662 43.571 156.951 26.5489 -131.708 PRESSAVG: 1815000 6.32509 -12.9306 -3.14579 -12.9305 -29.845 -13.1925 -3.14577 -13.1925 25.7405 GPRESSAVG: 1815000 6.43077 -12.9959 -3.33237 -12.9003 -29.827 -13.6654 -3.43026 -12.7841 25.5865 TIMING: 1815000 CPU: 4951.64, 0.00257171/step Wall: 4951.64, 0.00257171/step, 2.27525 hours remaining, 209.882812 MB of memory in use. ENERGY: 1815000 620.8885 1794.5844 1732.3507 90.1505 -212367.1018 18327.9729 0.0000 0.0000 34454.2055 -155346.9492 298.8047 -189801.1547 -155255.3374 299.1789 -80.7963 -42.9226 563046.8366 0.7402 0.7301 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1815000 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: 1816000 -110.892 5.62048 92.4228 5.62009 -373.701 61.6296 92.4234 61.6308 -86.601 GPRESSURE: 1816000 -98.0067 19.9036 95.4868 63.5345 -347.293 54.3441 177.177 100.703 -28.5675 PRESSAVG: 1816000 29.2858 -1.92337 26.3249 -1.92335 -18.5884 14.1067 26.3249 14.1066 -3.01846 GPRESSAVG: 1816000 29.0447 -1.40314 26.2248 -1.97385 -18.6578 14.1681 26.3952 13.9982 -2.59466 TIMING: 1816000 CPU: 4954.49, 0.00285641/step Wall: 4954.49, 0.00285641/step, 2.52634 hours remaining, 210.007812 MB of memory in use. ENERGY: 1816000 635.4000 1860.7743 1735.0812 104.4516 -212440.8929 18165.5348 0.0000 0.0000 34585.4988 -155354.1524 299.9434 -189939.6512 -155254.3841 299.2178 -190.3981 -157.9557 563128.4938 2.5596 2.5974 LDB: ============= START OF LOAD BALANCING ============== 4958.52 LDB: ============== END OF LOAD BALANCING =============== 4958.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4958.52 LDB: ============= START OF LOAD BALANCING ============== 4958.78 LDB: Largest compute 5842 load 0.024518 is 20.6% of average load 0.119140 LDB: Average compute 0.001357 is 1.1% of average load 0.119140 LDB: TIME 4958.79 LOAD: AVG 0.11914 MAX 0.165001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.254 MB LDB: TIME 4958.79 LOAD: AVG 0.11914 MAX 0.165001 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: TIME 4958.79 LOAD: AVG 0.11914 MAX 0.165001 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4958.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4958.79 PRESSURE: 1817000 -36.28 -166.921 70.0745 -166.921 -181.881 5.14966 70.0746 5.15041 -280.517 GPRESSURE: 1817000 -97.3893 -196.842 10.7224 -159.152 -100.757 33.6477 160.737 -12.7742 -213.668 PRESSAVG: 1817000 6.93604 4.54573 -19.0314 4.54573 -0.965719 13.8936 -19.0314 13.8936 8.59566 GPRESSAVG: 1817000 6.88813 4.27365 -19.1716 4.98016 -0.933939 14.3852 -19.3349 13.5966 8.38534 TIMING: 1817000 CPU: 4957.08, 0.00259229/step Wall: 4957.08, 0.00259229/step, 2.29202 hours remaining, 208.644531 MB of memory in use. ENERGY: 1817000 639.0714 1776.8257 1729.0963 104.0963 -212028.7691 17906.0951 0.0000 0.0000 34381.7604 -155491.8239 298.1765 -189873.5843 -155397.1031 299.1841 -166.2257 -137.2714 560829.2984 4.8553 4.7798 PRESSURE: 1818000 146.422 -39.2217 13.9498 -39.2231 214.03 150.703 13.9494 150.703 -41.8557 GPRESSURE: 1818000 115.757 -10.876 -4.38339 -72.2731 229.105 280.313 -21.4192 39.8046 73.3205 PRESSAVG: 1818000 -22.7899 7.85532 18.7682 7.85533 20.8023 -2.68098 18.7682 -2.68104 15.603 GPRESSAVG: 1818000 -22.6732 8.12475 18.2632 7.70494 20.7945 -2.98373 19.2888 -2.47477 15.6458 TIMING: 1818000 CPU: 4959.66, 0.00257199/step Wall: 4959.66, 0.00257199/step, 2.27335 hours remaining, 208.843750 MB of memory in use. ENERGY: 1818000 591.4696 1793.0856 1746.1763 104.9189 -212363.6733 18409.2386 0.0000 0.0000 34537.5285 -155181.2557 299.5274 -189718.7843 -155086.4310 299.5407 106.1987 139.3943 561026.9772 4.5384 4.5890 PRESSURE: 1819000 21.1649 45.9479 100.09 45.9475 135.674 -169.966 100.09 -169.965 133.797 GPRESSURE: 1819000 20.8202 69.5206 80.9679 68.2808 184.507 -155.635 -6.8609 -193.758 184.729 PRESSAVG: 1819000 -47.329 -10.1585 -33.7487 -10.1585 32.151 10.1928 -33.7487 10.1928 11.3254 GPRESSAVG: 1819000 -47.3271 -10.284 -33.5816 -10.6156 32.1356 10.2305 -34.0304 9.9203 11.412 TIMING: 1819000 CPU: 4962.23, 0.002575/step Wall: 4962.23, 0.002575/step, 2.2753 hours remaining, 208.843750 MB of memory in use. ENERGY: 1819000 580.7821 1763.8718 1732.7728 105.8852 -212622.2970 18520.4936 0.0000 0.0000 34609.9031 -155308.5885 300.1550 -189918.4916 -155211.2946 299.7000 96.8786 130.0188 562967.1791 -1.2842 -1.2599 PRESSURE: 1820000 65.6709 93.2214 -93.5355 93.2218 192.181 83.4253 -93.5358 83.426 -1.25697 GPRESSURE: 1820000 66.5665 35.3578 -3.16871 56.8413 200.372 91.4765 -92.9798 72.9643 80.6681 PRESSAVG: 1820000 10.2223 21.3511 -16.5566 21.3511 10.9683 0.823079 -16.5565 0.823054 0.218789 GPRESSAVG: 1820000 10.1736 21.4111 -16.6053 21.5087 10.927 1.0986 -16.5378 1.20695 0.321239 TIMING: 1820000 CPU: 4964.81, 0.00258196/step Wall: 4964.81, 0.00258196/step, 2.28073 hours remaining, 208.843750 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: 1820000 604.4540 1828.3501 1721.9918 100.0459 -212263.5583 18470.7474 0.0000 0.0000 34716.7803 -154821.1890 301.0819 -189537.9692 -154724.6661 300.3013 85.5315 115.8688 561782.2823 7.1365 7.1406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1820000 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 LDB: ============= START OF LOAD BALANCING ============== 4969.99 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4969.99 LDB: =============== DONE WITH MIGRATION ================ 4970 LDB: ============= START OF LOAD BALANCING ============== 4970.25 LDB: Largest compute 5842 load 0.023227 is 19.5% of average load 0.118984 LDB: Average compute 0.001350 is 1.1% of average load 0.118984 LDB: TIME 4970.26 LOAD: AVG 0.118984 MAX 0.166205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.754 MB LDB: TIME 4970.26 LOAD: AVG 0.118984 MAX 0.166205 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.828 MB LDB: TIME 4970.26 LOAD: AVG 0.118984 MAX 0.166205 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.828 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 4970.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4970.26 PRESSURE: 1821000 -49.4312 57.1492 -147.41 57.149 -190.556 -72.9706 -147.409 -72.9709 117.018 GPRESSURE: 1821000 27.6484 83.155 -127.035 2.91021 -190.225 -4.45466 -156.611 -123.251 139.474 PRESSAVG: 1821000 -11.1573 -7.41653 -29.2133 -7.41648 -4.03018 -19.0881 -29.2133 -19.0881 25.8335 GPRESSAVG: 1821000 -10.9646 -7.59513 -29.5061 -7.71523 -4.24259 -18.8549 -28.9356 -19.1341 25.687 TIMING: 1821000 CPU: 4968.55, 0.00373768/step Wall: 4968.55, 0.00373768/step, 3.30058 hours remaining, 210.910156 MB of memory in use. ENERGY: 1821000 609.1987 1752.4956 1722.3647 97.2611 -212173.3979 18254.6760 0.0000 0.0000 34717.6375 -155019.7645 301.0894 -189737.4019 -154931.6864 300.3956 -40.9900 -7.7011 561437.4733 3.5487 3.4932 PRESSURE: 1822000 -103.578 -88.2036 -71.0157 -88.2042 -68.7625 21.0605 -71.0162 21.0591 -171.811 GPRESSURE: 1822000 -60.0995 -38.6404 -88.5425 -104.464 -45.0176 -16.3785 -159.087 92.2472 -132.416 PRESSAVG: 1822000 15.1663 -26.2308 13.6353 -26.2308 -13.8309 -0.155142 13.6353 -0.155157 -1.75419 GPRESSAVG: 1822000 15.0717 -26.2714 14.0625 -26.124 -13.3249 -0.246565 13.344 0.175923 -1.90803 TIMING: 1822000 CPU: 4971.12, 0.00256855/step Wall: 4971.12, 0.00256855/step, 2.26746 hours remaining, 211.109375 MB of memory in use. ENERGY: 1822000 589.7165 1728.9725 1742.6085 98.4400 -212316.4606 18109.6312 0.0000 0.0000 34823.1839 -155223.9080 302.0047 -190047.0919 -155123.8267 300.0449 -114.7171 -79.1779 562746.6709 -0.1396 -0.0537 PRESSURE: 1823000 -193.312 -20.4913 -111.49 -20.4907 -35.8025 -37.1699 -111.489 -37.1679 -24.633 GPRESSURE: 1823000 -190.286 26.9781 -115.257 -106.417 9.58687 -137.434 -68.5106 53.0486 22.5377 PRESSAVG: 1823000 9.70846 -10.8142 -31.2708 -10.8143 -14.4782 -4.43372 -31.2709 -4.43373 5.78972 GPRESSAVG: 1823000 9.8606 -10.8449 -31.5187 -10.6091 -14.6323 -4.51592 -31.1366 -4.24991 5.72731 TIMING: 1823000 CPU: 4973.69, 0.0025703/step Wall: 4973.69, 0.0025703/step, 2.26829 hours remaining, 211.109375 MB of memory in use. ENERGY: 1823000 583.1415 1834.4651 1734.6674 116.9291 -212594.4186 18213.2814 0.0000 0.0000 34391.6160 -155720.3181 298.2619 -190111.9341 -155627.6958 298.5237 -84.5824 -52.7204 563078.6813 0.3400 0.3185 PRESSURE: 1824000 -207.729 57.911 18.0574 57.9124 62.1058 61.4084 18.0586 61.4086 21.9403 GPRESSURE: 1824000 -143.481 71.6074 -33.4735 57.5283 67.4734 -58.6117 -0.645774 111.597 65.1917 PRESSAVG: 1824000 13.4828 -12.8921 -35.1579 -12.8921 -2.66671 -26.8412 -35.1579 -26.8411 -0.688638 GPRESSAVG: 1824000 13.6866 -12.9661 -34.8011 -13.1269 -2.77022 -27.2527 -35.4707 -26.9378 -0.498391 TIMING: 1824000 CPU: 4976.26, 0.0025669/step Wall: 4976.26, 0.0025669/step, 2.26458 hours remaining, 211.109375 MB of memory in use. ENERGY: 1824000 608.1669 1777.4753 1746.3250 105.9713 -212687.4439 18340.8780 0.0000 0.0000 34577.3604 -155531.2670 299.8728 -190108.6275 -155437.6811 298.6468 -41.2277 -3.6052 561461.0044 3.3758 3.4727 LDB: ============= START OF LOAD BALANCING ============== 4980.29 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4980.29 LDB: =============== DONE WITH MIGRATION ================ 4980.29 LDB: ============= START OF LOAD BALANCING ============== 4980.55 LDB: Largest compute 5842 load 0.022185 is 18.6% of average load 0.119081 LDB: Average compute 0.001346 is 1.1% of average load 0.119081 LDB: TIME 4980.55 LOAD: AVG 0.119081 MAX 0.167983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.879 MB LDB: TIME 4980.55 LOAD: AVG 0.119081 MAX 0.167983 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.082 MB LDB: TIME 4980.55 LOAD: AVG 0.119081 MAX 0.167983 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.082 MB LDB: ============== END OF LOAD BALANCING =============== 4980.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4980.56 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: 1825000 -102.76 -48.2746 -174.125 -48.2745 66.5465 -131.292 -174.125 -131.292 144.549 GPRESSURE: 1825000 -102.208 -71.0099 -188.019 -28.4609 99.7332 -128.622 -87.3064 -128.194 195.041 PRESSAVG: 1825000 4.18938 -22.8857 9.46605 -22.8857 -10.7202 -7.7102 9.46603 -7.71025 14.2956 GPRESSAVG: 1825000 4.01104 -22.808 9.99245 -22.9721 -10.4313 -7.64204 9.47131 -7.72669 14.2499 TIMING: 1825000 CPU: 4978.86, 0.00260743/step Wall: 4978.86, 0.00260743/step, 2.29961 hours remaining, 210.718750 MB of memory in use. ENERGY: 1825000 576.4113 1763.1063 1735.5154 104.5859 -212624.6212 18312.6586 0.0000 0.0000 34402.7952 -155729.5484 298.3589 -190132.3436 -155638.6609 298.7093 36.1118 64.1887 561824.2957 2.5883 2.6099 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1825000 PRESSURE: 1826000 396.145 4.64367 99.1721 4.644 6.21409 79.5983 99.1726 79.5982 113.31 GPRESSURE: 1826000 364.185 -76.981 64.0321 42.027 84.2687 51.0399 109.203 57.5409 155.758 PRESSAVG: 1826000 -10.2551 -31.2747 0.62924 -31.2747 -6.07856 -7.54282 0.629222 -7.54278 27.2346 GPRESSAVG: 1826000 -10.1564 -31.1841 0.450319 -31.5471 -6.24742 -7.61589 0.50695 -7.72349 27.1693 TIMING: 1826000 CPU: 4981.44, 0.00257584/step Wall: 4981.44, 0.00257584/step, 2.27103 hours remaining, 210.718750 MB of memory in use. ENERGY: 1826000 615.0809 1789.7888 1729.7596 102.0600 -212482.4416 18514.4040 0.0000 0.0000 34353.4767 -155377.8717 297.9312 -189731.3484 -155286.1153 298.6989 171.8898 201.4036 560462.4560 3.6337 3.5885 PRESSURE: 1827000 78.4502 -55.6748 -214.534 -55.675 -119.402 149.965 -214.534 149.964 135.264 GPRESSURE: 1827000 94.9101 20.4691 -168.378 -36.6472 -84.1112 168.418 -234.307 173.884 197.437 PRESSAVG: 1827000 -31.9947 -17.2961 13.4762 -17.2961 0.216944 0.667291 13.4762 0.667266 14.881 GPRESSAVG: 1827000 -32.0379 -17.5972 13.7136 -16.9755 0.23362 0.808386 13.5481 0.702511 14.942 TIMING: 1827000 CPU: 4984.01, 0.00256738/step Wall: 4984.01, 0.00256738/step, 2.26286 hours remaining, 210.718750 MB of memory in use. ENERGY: 1827000 572.1101 1843.0962 1747.4946 103.1890 -212187.4444 18390.0276 0.0000 0.0000 34293.0119 -155238.5149 297.4068 -189531.5268 -155141.4245 299.3173 31.4376 69.4120 562814.6329 -5.6322 -5.6207 PRESSURE: 1828000 -26.7009 164.991 110.633 164.989 -28.8283 35.2409 110.635 35.2408 110.208 GPRESSURE: 1828000 19.519 131.253 61.0325 186.458 -3.59332 142.093 156.785 -7.16555 139.447 PRESSAVG: 1828000 -21.0337 -3.39309 4.21536 -3.39313 17.0701 11.2506 4.21536 11.2506 -3.97248 GPRESSAVG: 1828000 -20.8955 -3.11911 3.77336 -3.47169 16.8637 11.4897 4.33166 11.1748 -3.83904 TIMING: 1828000 CPU: 4986.58, 0.0025738/step Wall: 4986.58, 0.0025738/step, 2.26781 hours remaining, 210.718750 MB of memory in use. ENERGY: 1828000 614.9671 1753.1912 1753.9707 102.6017 -212234.2065 18083.2339 0.0000 0.0000 34386.0355 -155540.2064 298.2135 -189926.2418 -155444.3308 299.1465 18.2262 51.7910 560805.9832 -2.6454 -2.6236 LDB: ============= START OF LOAD BALANCING ============== 4990.61 LDB: ============== END OF LOAD BALANCING =============== 4990.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4990.61 LDB: ============= START OF LOAD BALANCING ============== 4990.87 LDB: Largest compute 5842 load 0.021697 is 18.2% of average load 0.119088 LDB: Average compute 0.001340 is 1.1% of average load 0.119088 LDB: TIME 4990.87 LOAD: AVG 0.119088 MAX 0.164092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 4990.87 LOAD: AVG 0.119088 MAX 0.164092 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: TIME 4990.87 LOAD: AVG 0.119088 MAX 0.164092 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.109 MB LDB: ============== END OF LOAD BALANCING =============== 4990.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4990.88 PRESSURE: 1829000 -21.8318 -83.8632 103.277 -83.8629 -258.112 55.7934 103.277 55.7913 61.6655 GPRESSURE: 1829000 27.0302 -118.371 110.466 -50.1739 -212.463 42.4424 106.112 122.355 76.2546 PRESSAVG: 1829000 9.64144 24.0283 -29.1161 24.0283 -0.0737654 -2.58838 -29.1161 -2.58837 -20.1074 GPRESSAVG: 1829000 9.74201 24.0383 -29.1287 24.3427 0.344024 -2.95035 -29.2658 -2.54301 -20.2744 TIMING: 1829000 CPU: 4989.16, 0.00258035/step Wall: 4989.16, 0.00258035/step, 2.27286 hours remaining, 209.937500 MB of memory in use. ENERGY: 1829000 588.5184 1788.8697 1715.9126 99.0477 -212012.9550 17987.2822 0.0000 0.0000 34520.0815 -155313.2429 299.3760 -189833.3244 -155217.1529 299.2420 -72.7593 -36.3927 561158.9773 -3.5132 -3.3961 PRESSURE: 1830000 121.217 173.873 -45.3362 173.874 183.765 -60.1969 -45.3377 -60.1979 167.307 GPRESSURE: 1830000 146.338 138.465 -46.3202 224.531 209.199 -91.1813 -26.3372 36.657 200.758 PRESSAVG: 1830000 -8.24342 -31.3968 -23.2532 -31.3968 0.617743 8.3673 -23.2532 8.36724 9.51949 GPRESSAVG: 1830000 -8.11283 -31.6408 -22.4864 -31.6554 0.156428 8.30072 -23.4115 8.83324 9.69941 TIMING: 1830000 CPU: 4991.73, 0.0025642/step Wall: 4991.73, 0.0025642/step, 2.25792 hours remaining, 210.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1830000 583.3272 1754.8226 1745.4418 110.6755 -212652.3286 18453.6659 0.0000 0.0000 34518.3819 -155486.0137 299.3613 -190004.3956 -155391.0784 299.2742 157.4293 185.4317 560535.0034 0.6313 0.5810 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1830000 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: 1831000 -294.516 25.9469 -35.7831 25.9473 -113.56 -271.44 -35.7828 -271.439 -76.8512 GPRESSURE: 1831000 -288.64 40.9941 -50.3404 7.68895 -70.9732 -303.546 -39.2668 -231.437 -35.3751 PRESSAVG: 1831000 -20.0193 -8.2857 -17.1527 -8.28568 16.4366 1.85021 -17.1527 1.8503 -4.9924 GPRESSAVG: 1831000 -20.0482 -7.93462 -17.4294 -8.67955 16.4667 1.95421 -17.0571 1.67946 -5.34012 TIMING: 1831000 CPU: 4994.32, 0.00259461/step Wall: 4994.32, 0.00259461/step, 2.28398 hours remaining, 210.140625 MB of memory in use. ENERGY: 1831000 585.3959 1819.1816 1755.9199 91.4771 -212391.5211 18156.7850 0.0000 0.0000 34398.6925 -155584.0692 298.3233 -189982.7617 -155492.2128 298.9608 -161.6424 -131.6629 563166.4796 -2.8584 -2.9739 PRESSURE: 1832000 -117.781 115.601 50.9269 115.602 -21.2026 -38.8871 50.927 -38.8897 -102.51 GPRESSURE: 1832000 -67.0062 133.061 140.932 21.7812 -21.1037 22.2007 -32.7319 -107.312 -63.6615 PRESSAVG: 1832000 -14.7087 12.2321 -11.8326 12.2321 -20.9999 -4.18837 -11.8326 -4.18843 22.9091 GPRESSAVG: 1832000 -14.7597 12.2337 -11.7171 12.2676 -21.0857 -4.23781 -11.9736 -4.29425 22.8844 TIMING: 1832000 CPU: 4996.9, 0.00258424/step Wall: 4996.9, 0.00258424/step, 2.27413 hours remaining, 210.140625 MB of memory in use. ENERGY: 1832000 580.1204 1842.5927 1746.7288 111.1591 -212349.3775 18117.9813 0.0000 0.0000 34360.2647 -155590.5306 297.9900 -189950.7953 -155507.2901 298.4324 -80.4977 -50.5905 561933.6279 -4.2665 -4.3203 LDB: ============= START OF LOAD BALANCING ============== 5000.94 LDB: ============== END OF LOAD BALANCING =============== 5000.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5000.94 LDB: ============= START OF LOAD BALANCING ============== 5001.2 LDB: Largest compute 5842 load 0.022302 is 18.7% of average load 0.119054 LDB: Average compute 0.001347 is 1.1% of average load 0.119054 LDB: TIME 5001.2 LOAD: AVG 0.119054 MAX 0.164867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.879 MB LDB: TIME 5001.2 LOAD: AVG 0.119054 MAX 0.164867 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.082 MB LDB: TIME 5001.2 LOAD: AVG 0.119054 MAX 0.164867 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5001.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5001.21 PRESSURE: 1833000 -126.691 58.9151 -104.022 58.9149 -142.133 113.953 -104.022 113.951 -193.347 GPRESSURE: 1833000 -111.213 50.1881 -102.308 102.514 -82.2823 94.6972 -158.353 100.018 -167.241 PRESSAVG: 1833000 16.4675 15.5801 12.5887 15.5801 -17.8173 3.12461 12.5887 3.12458 5.79183 GPRESSAVG: 1833000 16.1521 15.5272 11.9044 15.6339 -17.8149 3.21096 12.6136 3.06249 5.65247 TIMING: 1833000 CPU: 4999.5, 0.00259567/step Wall: 4999.5, 0.00259567/step, 2.28346 hours remaining, 209.937500 MB of memory in use. ENERGY: 1833000 612.1177 1795.5032 1757.3391 97.7452 -212372.4910 17978.5670 0.0000 0.0000 34381.2888 -155749.9299 298.1724 -190131.2187 -155658.6405 298.6466 -154.0571 -120.2452 561306.0551 1.4806 1.3299 PRESSURE: 1834000 -152.52 -134.066 -152.15 -134.066 -151.93 -32.769 -152.151 -32.7698 14.2919 GPRESSURE: 1834000 -182.394 -155.519 -127.541 -98.0459 -119.517 -83.9518 -139.833 16.9388 108.37 PRESSAVG: 1834000 13.7062 -24.7786 -7.39707 -24.7785 2.31831 -20.2357 -7.39709 -20.2357 -12.823 GPRESSAVG: 1834000 13.6204 -24.512 -7.18456 -24.5241 2.2343 -20.285 -7.32903 -20.3636 -12.6021 TIMING: 1834000 CPU: 5002.08, 0.00257806/step Wall: 5002.08, 0.00257806/step, 2.26726 hours remaining, 210.140625 MB of memory in use. ENERGY: 1834000 579.8939 1802.5965 1732.5127 103.0499 -212499.1997 18178.3180 0.0000 0.0000 34421.2661 -155681.5628 298.5191 -190102.8289 -155583.5752 297.9542 -96.7193 -64.5135 560125.3293 1.0672 1.0842 PRESSURE: 1835000 -114.076 -153.114 109.39 -153.114 -358.042 -156.568 109.39 -156.569 -37.6485 GPRESSURE: 1835000 -150.427 -162.975 102.428 -190.633 -235.402 -155.625 43.184 -164.459 -20.166 PRESSAVG: 1835000 3.96129 -6.35274 24.2041 -6.35274 4.28747 2.31625 24.2041 2.31631 19.4741 GPRESSAVG: 1835000 3.56867 -6.45262 24.3203 -6.64676 4.3159 2.42143 24.3074 2.56214 19.658 TIMING: 1835000 CPU: 5004.65, 0.00257363/step Wall: 5004.65, 0.00257363/step, 2.26265 hours remaining, 210.140625 MB of memory in use. ENERGY: 1835000 610.5284 1844.2471 1736.2613 105.6473 -211871.2662 17877.6382 0.0000 0.0000 34379.6579 -155317.2860 298.1582 -189696.9439 -155229.8951 299.1012 -169.9220 -135.3316 561721.4016 9.2410 9.1808 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1835000 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: 1836000 43.8937 -107.329 -27.6866 -107.33 134.051 119.773 -27.6853 119.77 -51.0401 GPRESSURE: 1836000 78.2019 -54.9655 36.99 -59.8063 196.485 168.196 -46.5512 4.11915 -37.984 PRESSAVG: 1836000 -16.8509 -13.3467 2.26135 -13.3468 -11.1659 -2.46476 2.26137 -2.46478 28.4291 GPRESSAVG: 1836000 -16.6417 -13.1489 2.58807 -13.2335 -11.2975 -2.15608 2.13785 -2.76418 28.3083 TIMING: 1836000 CPU: 5007.32, 0.00266385/step Wall: 5007.32, 0.00266385/step, 2.34123 hours remaining, 210.140625 MB of memory in use. ENERGY: 1836000 588.6935 1752.1276 1758.1113 91.3696 -212314.4987 18345.3708 0.0000 0.0000 34746.0040 -155032.8219 301.3354 -189778.8259 -154940.2794 299.4498 42.3014 78.9010 561629.8685 0.1374 0.1230 LDB: ============= START OF LOAD BALANCING ============== 5011.35 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5011.35 LDB: =============== DONE WITH MIGRATION ================ 5011.35 LDB: ============= START OF LOAD BALANCING ============== 5011.61 LDB: Largest compute 5842 load 0.022981 is 19.3% of average load 0.119074 LDB: Average compute 0.001344 is 1.1% of average load 0.119074 LDB: TIME 5011.61 LOAD: AVG 0.119074 MAX 0.166633 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 5011.61 LOAD: AVG 0.119074 MAX 0.166633 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: TIME 5011.61 LOAD: AVG 0.119074 MAX 0.166633 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: ============== END OF LOAD BALANCING =============== 5011.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5011.62 PRESSURE: 1837000 19.3708 -71.2999 112.39 -71.3009 111.548 -56.9752 112.39 -56.9748 51.1795 GPRESSURE: 1837000 40.0471 53.2002 129.536 -87.3276 159.579 18.5824 87.1858 -67.9389 86.166 PRESSAVG: 1837000 -16.893 34.6503 -12.1324 34.6503 27.6949 -2.38771 -12.1324 -2.38772 9.92728 GPRESSAVG: 1837000 -17.2183 34.4358 -12.5807 34.8004 27.6936 -2.50437 -12.3745 -2.5306 10.1437 TIMING: 1837000 CPU: 5009.91, 0.00259224/step Wall: 5009.91, 0.00259224/step, 2.27757 hours remaining, 210.382812 MB of memory in use. ENERGY: 1837000 580.3584 1742.4051 1767.9231 106.5266 -212345.7903 18351.2604 0.0000 0.0000 34699.0618 -155098.2549 300.9283 -189797.3167 -155008.0314 300.0273 60.6995 95.2641 562624.5910 6.9097 6.8730 PRESSURE: 1838000 161.179 -73.5728 -136.706 -73.5708 -78.0423 74.8731 -136.708 74.8716 -108.013 GPRESSURE: 1838000 176.848 -50.3588 -116.883 -36.0351 -39.733 47.3334 -201.394 18.6758 -73.5874 PRESSAVG: 1838000 11.9023 10.6135 -9.09855 10.6135 23.2719 -35.8312 -9.09855 -35.8312 -19.4531 GPRESSAVG: 1838000 11.9956 10.6759 -8.90588 10.558 23.118 -35.9887 -9.03859 -35.7341 -19.5704 TIMING: 1838000 CPU: 5012.48, 0.00257108/step Wall: 5012.48, 0.00257108/step, 2.25826 hours remaining, 210.585938 MB of memory in use. ENERGY: 1838000 616.3386 1726.4103 1733.5431 103.1514 -211962.7572 18079.5028 0.0000 0.0000 34771.4895 -154932.3214 301.5564 -189703.8109 -154838.0119 299.7859 -8.2923 21.1757 560807.5693 5.2404 5.1811 PRESSURE: 1839000 -80.7615 185.413 -57.0505 185.412 54.5606 -108.535 -57.0509 -108.534 220.415 GPRESSURE: 1839000 -40.3238 86.7681 -87.9892 239.327 46.748 -127.581 -41.788 -18.1787 277.766 PRESSAVG: 1839000 2.67968 4.80505 24.7566 4.80511 16.4422 -10.7364 24.7566 -10.7364 -8.85446 GPRESSAVG: 1839000 2.74692 4.93852 24.5735 4.78036 16.3105 -11.259 24.9912 -10.0639 -8.75469 TIMING: 1839000 CPU: 5015.05, 0.00257019/step Wall: 5015.05, 0.00257019/step, 2.25677 hours remaining, 210.585938 MB of memory in use. ENERGY: 1839000 596.3341 1794.0057 1720.7177 107.7076 -211825.4066 18170.7779 0.0000 0.0000 34467.3032 -154968.5604 298.9183 -189435.8636 -154883.3918 300.3595 64.7381 94.7301 561731.2697 3.4225 3.4342 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1840000 WRITING COORDINATES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1840000 -85.7328 3.01705 -100.4 3.01765 124.139 -68.3562 -100.399 -68.3563 -184.591 GPRESSURE: 1840000 -60.7136 36.7252 -93.6936 4.47544 109.083 -81.1229 -101.393 -131.462 -106.765 PRESSAVG: 1840000 -26.6033 10.2753 -14.7767 10.2753 24.5978 -32.5235 -14.7767 -32.5235 4.25566 GPRESSAVG: 1840000 -26.6468 10.261 -14.3407 10.5525 24.8589 -32.4087 -15.2618 -32.4798 4.11267 TIMING: 1840000 CPU: 5018.1, 0.00304738/step Wall: 5018.1, 0.00304738/step, 2.67492 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: 1840000 552.4950 1774.2465 1744.4261 100.4306 -212010.3968 18019.3596 0.0000 0.0000 34546.9420 -155272.4970 299.6090 -189819.4390 -155183.1682 300.0493 -48.7283 -19.4651 561166.3759 0.7501 0.7749 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1840000 WRITING VELOCITIES TO RESTART FILE AT STEP 1840000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5022.23 LDB: ============== END OF LOAD BALANCING =============== 5022.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5022.24 LDB: ============= START OF LOAD BALANCING ============== 5022.49 LDB: Largest compute 5842 load 0.024214 is 20.3% of average load 0.119050 LDB: Average compute 0.001343 is 1.1% of average load 0.119050 LDB: TIME 5022.5 LOAD: AVG 0.11905 MAX 0.166312 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.219 MB LDB: TIME 5022.5 LOAD: AVG 0.11905 MAX 0.166312 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: TIME 5022.5 LOAD: AVG 0.11905 MAX 0.166312 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.418 MB LDB: ============== END OF LOAD BALANCING =============== 5022.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5022.5 PRESSURE: 1841000 154.926 -71.6683 -141.664 -71.668 -35.7053 38.9096 -141.665 38.9096 -74.2881 GPRESSURE: 1841000 127.64 -46.3947 -131.464 -45.8389 29.8509 96.4528 -175.887 15.6086 -32.8901 PRESSAVG: 1841000 -16.1497 20.9039 -4.45302 20.9039 13.655 15.2052 -4.45307 15.2053 0.375787 GPRESSAVG: 1841000 -16.0874 20.8282 -4.82859 21.0359 13.8382 15.2312 -3.84204 14.963 0.304248 TIMING: 1841000 CPU: 5020.79, 0.00268931/step Wall: 5020.79, 0.00268931/step, 2.35987 hours remaining, 208.136719 MB of memory in use. ENERGY: 1841000 618.6053 1856.6150 1752.3024 101.5273 -212431.6763 18380.3203 0.0000 0.0000 34184.3770 -155537.9289 296.4646 -189722.3060 -155444.7150 299.4066 14.9775 41.5335 561078.3549 -0.7063 -0.6483 PRESSURE: 1842000 -206.722 28.7979 2.5105 28.7978 11.6093 -28.8611 2.51043 -28.8598 118.581 GPRESSURE: 1842000 -198.659 67.0673 57.4673 -37.4863 42.7971 -12.6782 -3.06558 -152.493 166.072 PRESSAVG: 1842000 -18.8491 29.5244 -35.228 29.5244 10.0518 -8.99174 -35.228 -8.99173 20.0624 GPRESSAVG: 1842000 -18.6835 29.411 -35.0318 29.2485 9.86829 -8.56792 -35.5318 -9.7509 20.1758 TIMING: 1842000 CPU: 5023.36, 0.00257118/step Wall: 5023.36, 0.00257118/step, 2.2555 hours remaining, 208.136719 MB of memory in use. ENERGY: 1842000 603.4986 1762.0838 1745.4509 101.0696 -212515.3663 18205.9469 0.0000 0.0000 34466.9260 -155630.3903 298.9151 -190097.3164 -155531.6803 299.0897 -25.5106 3.4033 559947.4095 3.7550 3.7869 PRESSURE: 1843000 84.0324 -41.8129 -10.1449 -41.8142 215.039 -8.81169 -10.1462 -8.81152 218.826 GPRESSURE: 1843000 144.501 -45.6823 0.676591 24.5382 220.118 -4.96983 -9.65543 -68.8392 259.609 PRESSAVG: 1843000 -7.1313 6.52007 -2.87353 6.52006 24.314 -8.4862 -2.87353 -8.48622 -8.26622 GPRESSAVG: 1843000 -7.13824 6.87398 -3.1958 6.71131 24.2811 -8.67748 -2.51855 -8.22652 -8.17917 TIMING: 1843000 CPU: 5025.93, 0.00257188/step Wall: 5025.93, 0.00257188/step, 2.2554 hours remaining, 208.136719 MB of memory in use. ENERGY: 1843000 572.2837 1832.6909 1723.8153 106.8899 -213431.2967 18740.8612 0.0000 0.0000 34480.1462 -155974.6095 299.0297 -190454.7556 -155880.9237 298.1115 172.6326 208.0761 561782.2471 2.9722 2.9879 PRESSURE: 1844000 468.124 25.2853 -170.691 25.286 98.7799 125.837 -170.691 125.837 -106.941 GPRESSURE: 1844000 471.179 -37.2785 -202.338 67.5804 155.113 58.5868 -183.722 161.749 -66.9757 PRESSAVG: 1844000 6.33527 -24.4643 -13.8483 -24.4643 17.1403 19.7182 -13.8483 19.7182 -8.94513 GPRESSAVG: 1844000 6.45984 -24.9397 -13.9133 -24.4325 17.074 19.7444 -13.7853 19.521 -9.12414 TIMING: 1844000 CPU: 5028.5, 0.0025693/step Wall: 5028.5, 0.0025693/step, 2.25242 hours remaining, 208.136719 MB of memory in use. ENERGY: 1844000 601.4737 1819.2722 1734.3886 107.8048 -213321.0289 18703.1938 0.0000 0.0000 34273.4658 -156081.4299 297.2373 -190354.8957 -155992.9563 297.7954 153.3211 186.4388 561428.7821 4.8435 4.8032 LDB: ============= START OF LOAD BALANCING ============== 5032.53 LDB: ============== END OF LOAD BALANCING =============== 5032.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5032.53 LDB: ============= START OF LOAD BALANCING ============== 5032.79 LDB: Largest compute 5842 load 0.023932 is 20.1% of average load 0.119073 LDB: Average compute 0.001347 is 1.1% of average load 0.119073 LDB: TIME 5032.79 LOAD: AVG 0.119073 MAX 0.167716 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.906 MB LDB: TIME 5032.79 LOAD: AVG 0.119073 MAX 0.167716 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.113 MB LDB: TIME 5032.79 LOAD: AVG 0.119073 MAX 0.167716 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5032.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5032.8 PRESSURE: 1845000 -18.8973 44.6297 -103.204 44.628 -107.281 143.747 -103.205 143.746 -100.564 GPRESSURE: 1845000 -0.809378 27.6703 -132.35 53.784 -29.2873 115.702 -53.5286 197.385 -88.91 PRESSAVG: 1845000 17.9265 3.37387 7.52281 3.37386 -55.9517 -41.8565 7.52279 -41.8566 49.9596 GPRESSAVG: 1845000 17.6145 3.86909 7.46817 3.28358 -55.9557 -41.5593 7.64468 -41.59 50.1887 TIMING: 1845000 CPU: 5031.08, 0.00258461/step Wall: 5031.08, 0.00258461/step, 2.26512 hours remaining, 206.914062 MB of memory in use. ENERGY: 1845000 605.3367 1807.6068 1728.9273 113.4475 -212696.1005 18303.5355 0.0000 0.0000 34290.8818 -155846.3649 297.3883 -190137.2467 -155756.2507 298.3394 -75.5808 -39.6689 560351.7799 3.9781 3.9492 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1845000 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: 1846000 -5.25632 80.0235 26.1814 80.0236 -185.139 54.2707 26.1821 54.2697 -336.567 GPRESSURE: 1846000 51.3444 41.5494 101.973 38.6989 -164.486 9.17566 11.9661 60.7918 -310.507 PRESSAVG: 1846000 17.528 -5.1439 15.3214 -5.14387 -26.3252 -26.296 15.3215 -26.2959 12.0283 GPRESSAVG: 1846000 17.6785 -4.63888 15.3952 -5.63194 -26.3476 -26.7958 15.2961 -26.0579 11.6492 TIMING: 1846000 CPU: 5033.72, 0.00264072/step Wall: 5033.72, 0.00264072/step, 2.31357 hours remaining, 206.914062 MB of memory in use. ENERGY: 1846000 604.2337 1773.7570 1738.6441 99.1318 -212437.7434 18066.4101 0.0000 0.0000 34522.3591 -155633.2075 299.3958 -190155.5666 -155539.8923 298.2290 -175.6539 -141.2163 561572.8591 1.0770 0.9934 PRESSURE: 1847000 -120.212 -33.9456 5.30634 -33.9456 -199.993 128.533 5.30877 128.534 72.3425 GPRESSURE: 1847000 -19.4729 27.4737 -1.03463 -38.5589 -200.281 188.538 70.0921 119.406 71.7642 PRESSAVG: 1847000 -10.4936 12.0494 14.4953 12.0494 23.2413 12.1865 14.4953 12.1865 -5.65091 GPRESSAVG: 1847000 -10.7582 11.8747 14.4358 12.3275 22.9972 12.8837 14.4723 11.9089 -5.5377 TIMING: 1847000 CPU: 5036.29, 0.0025667/step Wall: 5036.29, 0.0025667/step, 2.248 hours remaining, 206.914062 MB of memory in use. ENERGY: 1847000 590.0614 1806.6815 1763.5239 105.0664 -212777.6777 18349.9570 0.0000 0.0000 34377.5137 -155784.8739 298.1396 -190162.3876 -155694.5657 298.3508 -82.6209 -49.3301 561960.0326 2.3656 2.2338 PRESSURE: 1848000 77.5496 -41.6993 -114.358 -41.6988 -155.741 -72.4895 -114.359 -72.4885 23.8226 GPRESSURE: 1848000 60.352 -43.9492 -133.444 -19.2336 -101.835 -60.5818 -60.1407 -134.638 94.8796 PRESSAVG: 1848000 13.2288 5.69436 21.1521 5.69436 -10.6172 8.47857 21.1521 8.47856 12.3218 GPRESSAVG: 1848000 13.4226 5.55228 21.1036 5.76363 -10.5736 8.40371 21.3912 8.5244 12.0227 TIMING: 1848000 CPU: 5038.87, 0.00257808/step Wall: 5038.87, 0.00257808/step, 2.25726 hours remaining, 206.914062 MB of memory in use. ENERGY: 1848000 635.6463 1789.6265 1751.8018 85.9210 -212413.5896 18186.7819 0.0000 0.0000 34648.9009 -155314.9111 300.4932 -189963.8120 -155224.0589 298.6345 -18.1230 17.7990 560321.6862 4.9778 4.9572 LDB: ============= START OF LOAD BALANCING ============== 5042.9 LDB: ============== END OF LOAD BALANCING =============== 5042.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5042.9 LDB: ============= START OF LOAD BALANCING ============== 5043.16 LDB: Largest compute 5842 load 0.023133 is 19.4% of average load 0.118956 LDB: Average compute 0.001346 is 1.1% of average load 0.118956 LDB: TIME 5043.16 LOAD: AVG 0.118956 MAX 0.165013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.973 MB LDB: TIME 5043.16 LOAD: AVG 0.118956 MAX 0.165013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.051 MB LDB: TIME 5043.16 LOAD: AVG 0.118956 MAX 0.165013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.051 MB LDB: ============== END OF LOAD BALANCING =============== 5043.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5043.17 PRESSURE: 1849000 175.35 -75.38 136.406 -75.381 43.2045 60.3385 136.406 60.3383 -41.9508 GPRESSURE: 1849000 193.54 -87.5237 94.1363 -101.84 82.0297 80.8813 124.892 42.7958 -10.7896 PRESSAVG: 1849000 12.3722 13.734 29.9322 13.734 -1.59231 17.5508 29.9322 17.5507 -17.3298 GPRESSAVG: 1849000 12.348 13.6543 29.7711 14.0155 -1.98584 17.1382 29.467 17.9634 -16.9772 TIMING: 1849000 CPU: 5041.46, 0.00258976/step Wall: 5041.46, 0.00258976/step, 2.26676 hours remaining, 209.621094 MB of memory in use. ENERGY: 1849000 590.9693 1793.0846 1755.3437 97.2847 -212444.9901 18246.6572 0.0000 0.0000 34613.7381 -155347.9124 300.1883 -189961.6505 -155254.6531 299.1669 58.8679 88.2600 561976.7682 -2.1833 -2.2050 PRESSURE: 1850000 -134.688 49.6318 66.154 49.632 1.52827 -72.6106 66.1533 -72.6095 -64.8977 GPRESSURE: 1850000 -86.8088 100.885 45.0905 -12.4997 48.8961 -44.2634 88.486 -119.642 -72.3618 PRESSAVG: 1850000 -24.0014 44.8148 16.9233 44.8149 -15.5784 -2.76391 16.9233 -2.76387 34.7718 GPRESSAVG: 1850000 -23.8389 44.768 16.9603 44.9457 -15.3685 -2.73537 17.0211 -3.1664 34.469 TIMING: 1850000 CPU: 5044.04, 0.00257865/step Wall: 5044.04, 0.00257865/step, 2.25632 hours remaining, 209.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1850000 615.8615 1750.5066 1751.8145 92.6420 -212305.4224 18185.7826 0.0000 0.0000 34331.1009 -155577.7144 297.7371 -189908.8152 -155481.4232 298.6221 -66.0192 -36.7582 562174.0817 -1.6027 -1.5795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1850000 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: 1851000 -79.3272 -85.6774 35.4051 -85.6763 68.0793 95.7135 35.4054 95.7128 -219.34 GPRESSURE: 1851000 -72.8256 -75.4998 10.5019 -114.871 153.849 82.7201 72.8907 75.6787 -216.037 PRESSAVG: 1851000 -8.07042 16.8766 -24.271 16.8766 15.6141 -18.1499 -24.271 -18.1499 -6.61061 GPRESSAVG: 1851000 -7.77104 16.8204 -24.0916 16.9242 15.7195 -17.6458 -24.7809 -18.2879 -6.60935 TIMING: 1851000 CPU: 5046.89, 0.00285173/step Wall: 5046.89, 0.00285173/step, 2.49447 hours remaining, 209.824219 MB of memory in use. ENERGY: 1851000 601.3146 1766.6660 1754.7959 106.8683 -212395.9112 18246.3053 0.0000 0.0000 34348.1281 -155571.8330 297.8848 -189919.9611 -155475.5219 298.6606 -76.8626 -45.0045 564205.1578 0.3110 0.4464 PRESSURE: 1852000 193.878 122.274 -51.5059 122.273 -89.1245 -14.0446 -51.5054 -14.045 21.1044 GPRESSURE: 1852000 204.846 107.348 30.4135 114.351 -68.8193 -16.6136 -101.733 -13.639 90.8411 PRESSAVG: 1852000 -48.4299 0.711726 2.24767 0.711731 21.5901 -14.7324 2.24766 -14.7323 23.4282 GPRESSAVG: 1852000 -48.406 0.381777 1.79453 0.585956 21.6584 -15.3082 2.63689 -14.4913 23.5825 TIMING: 1852000 CPU: 5049.46, 0.00257039/step Wall: 5049.46, 0.00257039/step, 2.24767 hours remaining, 209.824219 MB of memory in use. ENERGY: 1852000 565.6201 1775.2861 1744.5449 109.5327 -212288.4630 18258.9887 0.0000 0.0000 34452.0557 -155382.4349 298.7861 -189834.4906 -155298.4822 299.6199 41.9527 75.6227 561325.9568 -1.1372 -1.0551 LDB: ============= START OF LOAD BALANCING ============== 5053.49 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5053.49 LDB: =============== DONE WITH MIGRATION ================ 5053.49 LDB: ============= START OF LOAD BALANCING ============== 5053.75 LDB: Largest compute 5842 load 0.023436 is 19.7% of average load 0.119083 LDB: Average compute 0.001347 is 1.1% of average load 0.119083 LDB: TIME 5053.75 LOAD: AVG 0.119083 MAX 0.165945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 5053.75 LOAD: AVG 0.119083 MAX 0.165946 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 5053.75 LOAD: AVG 0.119083 MAX 0.165946 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5053.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5053.76 PRESSURE: 1853000 -24.4518 24.086 59.2175 24.086 56.5967 -1.87734 59.2171 -1.87904 -180.3 GPRESSURE: 1853000 -17.8649 128.507 129.867 -24.7318 73.1486 -21.2572 82.1457 -64.7542 -101.905 PRESSAVG: 1853000 -24.5426 -5.0719 -19.3257 -5.07186 -4.66549 -8.98363 -19.3257 -8.98362 26.043 GPRESSAVG: 1853000 -24.7337 -4.39393 -19.2708 -5.4632 -4.50132 -8.89416 -19.5205 -9.25771 26.1394 TIMING: 1853000 CPU: 5052.05, 0.00259123/step Wall: 5052.05, 0.00259123/step, 2.26516 hours remaining, 209.621094 MB of memory in use. ENERGY: 1853000 615.9061 1722.6229 1769.8292 96.7073 -212471.3157 18276.5983 0.0000 0.0000 34512.4245 -155477.2273 299.3096 -189989.6519 -155380.3842 298.8684 -49.3851 -15.5405 561508.1582 -1.0550 -1.0319 PRESSURE: 1854000 118.254 162.073 -135.898 162.074 -279.802 -19.9071 -135.898 -19.9065 -126.568 GPRESSURE: 1854000 131.449 119.889 -69.0099 165.024 -268.278 -58.2259 11.7861 -124.935 -54.5658 PRESSAVG: 1854000 20.4272 -6.58422 20.8766 -6.58421 -4.11671 -20.0556 20.8766 -20.0556 0.410493 GPRESSAVG: 1854000 20.6166 -6.57186 20.9369 -6.84637 -4.26598 -19.9499 20.8718 -20.0353 0.174979 TIMING: 1854000 CPU: 5054.63, 0.00258014/step Wall: 5054.63, 0.00258014/step, 2.25476 hours remaining, 209.691406 MB of memory in use. ENERGY: 1854000 608.7685 1772.9240 1717.1541 106.1100 -212149.2223 18005.3454 0.0000 0.0000 34515.3087 -155423.6116 299.3347 -189938.9203 -155325.1906 299.2599 -96.0385 -63.7982 562109.0789 5.5737 5.5085 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 15.7283 105.327 -47.5169 105.327 -7.07612 -60.5547 -47.5166 -60.5545 -383.656 GPRESSURE: 1855000 60.634 86.4274 11.6208 92.2292 56.296 -20.2579 -107.42 -110.595 -405.986 PRESSAVG: 1855000 2.05034 -1.08357 3.0577 -1.0836 8.00092 11.717 3.0577 11.717 -11.6023 GPRESSAVG: 1855000 2.13094 -1.22283 3.05894 -0.601314 7.77775 11.9182 3.19233 11.8965 -11.3456 TIMING: 1855000 CPU: 5057.35, 0.00272478/step Wall: 5057.35, 0.00272478/step, 2.3804 hours remaining, 209.691406 MB of memory in use. ENERGY: 1855000 616.3363 1809.5413 1734.5767 98.1622 -212549.4656 18280.9067 0.0000 0.0000 34453.2455 -155556.6971 298.7964 -190009.9426 -155465.1489 298.9250 -125.0014 -96.3519 562678.4997 -0.5170 -0.4790 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1855000 PRESSURE: 1856000 123.653 -10.7757 -83.1359 -10.7761 106.597 -34.4198 -83.1361 -34.4202 89.8879 GPRESSURE: 1856000 145.774 16.8292 -26.0695 -49.4541 210.36 -46.0306 -104.209 8.33697 80.1592 PRESSAVG: 1856000 -4.06951 -9.07741 15.8049 -9.07741 -12.8858 -10.9747 15.8049 -10.9747 11.9034 GPRESSAVG: 1856000 -3.98671 -9.34229 15.6234 -8.94522 -12.6532 -11.1158 15.8856 -11.2902 11.6522 TIMING: 1856000 CPU: 5059.97, 0.0026175/step Wall: 5059.97, 0.0026175/step, 2.28595 hours remaining, 209.691406 MB of memory in use. ENERGY: 1856000 579.9466 1796.6163 1762.3312 101.2683 -212917.0577 18420.1313 0.0000 0.0000 34355.2949 -155901.4691 297.9469 -190256.7640 -155803.9985 298.2552 106.7127 145.4311 560362.8165 -1.6840 -1.6626 LDB: ============= START OF LOAD BALANCING ============== 5064 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5064 LDB: =============== DONE WITH MIGRATION ================ 5064 LDB: ============= START OF LOAD BALANCING ============== 5064.26 LDB: Largest compute 5842 load 0.023802 is 20.0% of average load 0.119010 LDB: Average compute 0.001346 is 1.1% of average load 0.119010 LDB: TIME 5064.27 LOAD: AVG 0.11901 MAX 0.16386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.852 MB LDB: TIME 5064.27 LOAD: AVG 0.11901 MAX 0.16386 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: TIME 5064.27 LOAD: AVG 0.11901 MAX 0.16386 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5064.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5064.27 PRESSURE: 1857000 44.4803 54.1388 -73.2501 54.1395 227.792 -92.6892 -73.2492 -92.6894 -144.046 GPRESSURE: 1857000 38.9089 15.7634 -114.414 73.466 186.06 -105.264 75.5023 -69.155 4.53328 PRESSAVG: 1857000 -33.1728 -20.0673 4.57981 -20.0673 3.41127 3.10294 4.57981 3.10292 45.1131 GPRESSAVG: 1857000 -33.4674 -19.9502 4.51894 -20.0587 3.36363 3.26685 4.52111 3.30401 45.2327 TIMING: 1857000 CPU: 5062.56, 0.00258613/step Wall: 5062.56, 0.00258613/step, 2.25784 hours remaining, 209.109375 MB of memory in use. ENERGY: 1857000 600.7625 1790.4197 1748.5143 100.7311 -212878.2248 18402.7088 0.0000 0.0000 34531.1561 -155703.9322 299.4721 -190235.0884 -155610.5029 298.2001 42.7421 76.5007 558841.8513 5.1172 5.0430 PRESSURE: 1858000 66.8847 158.723 -129.041 158.722 483.129 4.05207 -129.04 4.05155 133.238 GPRESSURE: 1858000 47.4757 130.579 -60.8279 183.367 534.786 -32.8157 -113.726 -13.7741 202.338 PRESSAVG: 1858000 19.7039 37.0812 16.9794 37.0812 9.52997 -23.0436 16.9795 -23.0436 -19.0983 GPRESSAVG: 1858000 19.5621 36.8515 17.5133 36.5868 9.50382 -23.284 16.8291 -22.782 -19.3496 TIMING: 1858000 CPU: 5065.13, 0.00257078/step Wall: 5065.13, 0.00257078/step, 2.24372 hours remaining, 209.175781 MB of memory in use. ENERGY: 1858000 601.6972 1770.8495 1755.8046 92.4083 -213054.1365 18701.4032 0.0000 0.0000 34470.5289 -155661.4449 298.9463 -190131.9738 -155566.2135 298.3447 227.7504 261.5332 561436.8612 3.3785 3.2388 PRESSURE: 1859000 -350.217 27.5779 -10.1977 27.5782 -179.538 -107.206 -10.1986 -107.207 -35.2513 GPRESSURE: 1859000 -336.563 34.8674 -25.8214 13.7244 -137.792 -64.1868 -0.338539 -60.4857 4.74679 PRESSAVG: 1859000 -4.90819 5.17632 -15.5926 5.1763 -14.5393 0.525091 -15.5926 0.525106 13.5704 GPRESSAVG: 1859000 -5.07308 5.60926 -15.8388 5.27746 -14.5893 0.448493 -15.2941 0.548849 13.7204 TIMING: 1859000 CPU: 5067.7, 0.00257503/step Wall: 5067.7, 0.00257503/step, 2.24671 hours remaining, 209.175781 MB of memory in use. ENERGY: 1859000 583.3218 1787.7195 1785.5842 105.0170 -212231.1058 17916.0812 0.0000 0.0000 34239.9686 -155813.4135 296.9468 -190053.3820 -155724.8206 297.5939 -188.3353 -156.5360 561033.0600 -1.9590 -1.9807 PRESSURE: 1860000 20.3787 11.5114 152.715 11.512 -322.395 -9.77776 152.714 -9.77746 167.037 GPRESSURE: 1860000 55.1712 -53.6306 189.751 54.7721 -264.784 5.82768 147.786 -19.2425 171.536 PRESSAVG: 1860000 -10.1691 43.0954 -27.41 43.0954 6.08133 7.19006 -27.41 7.19005 7.89795 GPRESSAVG: 1860000 -10.1152 42.4625 -26.9265 43.0196 6.12951 7.30038 -28.0594 7.13322 7.82001 TIMING: 1860000 CPU: 5070.28, 0.00257835/step Wall: 5070.28, 0.00257835/step, 2.2489 hours remaining, 209.175781 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: 1860000 596.6521 1828.0754 1761.5227 102.4497 -212896.0026 18438.5841 0.0000 0.0000 34482.0356 -155686.6830 299.0461 -190168.7186 -155592.7467 297.9755 -44.9932 -12.6924 562534.7029 1.2701 1.2781 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 ============== 5075.5 LDB: ============== END OF LOAD BALANCING =============== 5075.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5075.5 LDB: ============= START OF LOAD BALANCING ============== 5075.77 LDB: Largest compute 5842 load 0.022880 is 19.2% of average load 0.119090 LDB: Average compute 0.001349 is 1.1% of average load 0.119090 LDB: TIME 5075.77 LOAD: AVG 0.11909 MAX 0.165961 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.398 MB LDB: TIME 5075.77 LOAD: AVG 0.11909 MAX 0.165961 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: TIME 5075.77 LOAD: AVG 0.11909 MAX 0.165961 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.398 MB LDB: ============== END OF LOAD BALANCING =============== 5075.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5075.78 PRESSURE: 1861000 -72.9597 147.94 -28.1249 147.941 -210.673 -97.1987 -28.1244 -97.2005 -199.703 GPRESSURE: 1861000 -76.5272 181.572 -19.0644 150.28 -171.348 -83.906 -0.840873 -60.9287 -146.649 PRESSAVG: 1861000 35.5613 20.0844 -5.70885 20.0845 -40.1522 -10.5186 -5.70881 -10.5186 24.5718 GPRESSAVG: 1861000 35.885 20.7029 -5.51267 19.8855 -40.1503 -10.3467 -5.59524 -10.4421 24.385 TIMING: 1861000 CPU: 5074.07, 0.00378384/step Wall: 5074.07, 0.00378384/step, 3.2993 hours remaining, 209.367188 MB of memory in use. ENERGY: 1861000 619.1680 1833.1679 1748.3971 96.4142 -212176.0466 18068.8578 0.0000 0.0000 34561.8623 -155248.1792 299.7384 -189810.0415 -155156.6122 299.3249 -161.1119 -131.5083 561069.8137 6.6603 6.7066 PRESSURE: 1862000 -118.564 19.1439 74.1304 19.1431 -89.244 95.3762 74.1313 95.3769 -77.3896 GPRESSURE: 1862000 -60.3389 45.5329 -15.0794 -40.2073 -146.451 127.559 74.2971 29.4583 16.5911 PRESSAVG: 1862000 9.29108 21.5273 22.1575 21.5273 -31.3381 29.637 22.1574 29.6369 15.1508 GPRESSAVG: 1862000 9.04599 21.2638 21.8816 21.7597 -31.289 29.6236 22.2608 29.5667 15.3034 TIMING: 1862000 CPU: 5076.64, 0.00257713/step Wall: 5076.64, 0.00257713/step, 2.2464 hours remaining, 209.570312 MB of memory in use. ENERGY: 1862000 591.0442 1761.3079 1745.8045 94.2587 -212270.2968 18042.3921 0.0000 0.0000 34496.8376 -155538.6520 299.1745 -190035.4895 -155445.7791 299.4946 -95.0660 -63.3996 561756.2233 -2.2987 -2.3132 PRESSURE: 1863000 -38.8193 28.6915 154.565 28.6923 -93.0296 139.19 154.565 139.189 -181.47 GPRESSURE: 1863000 -22.59 107.831 166.08 -10.3227 -72.3744 165.343 112.221 97.093 -120.616 PRESSAVG: 1863000 30.7651 18.7086 -3.51059 18.7086 34.8728 17.8337 -3.51061 17.8337 -34.0983 GPRESSAVG: 1863000 30.7754 18.8884 -3.43994 18.1808 35.2396 17.9754 -3.8016 18.2246 -34.4008 TIMING: 1863000 CPU: 5079.22, 0.00257604/step Wall: 5079.22, 0.00257604/step, 2.24473 hours remaining, 209.570312 MB of memory in use. ENERGY: 1863000 598.1406 1796.3479 1740.8910 113.4440 -212083.3184 17996.7750 0.0000 0.0000 34788.2656 -155049.4543 301.7019 -189837.7199 -154960.8552 299.3679 -104.4395 -71.8600 563237.0180 10.5132 10.5380 PRESSURE: 1864000 77.0134 -138.045 -43.3375 -138.045 24.867 160.674 -43.3375 160.675 -244.435 GPRESSURE: 1864000 73.2712 -85.5435 -36.9857 -93.2708 100.358 194.087 -75.4086 177.343 -214.106 PRESSAVG: 1864000 11.2541 -26.3663 -4.14046 -26.3663 4.70766 -0.0908221 -4.14042 -0.0907906 -22.5397 GPRESSAVG: 1864000 11.5665 -26.5981 -4.30585 -25.7362 4.30535 -0.14393 -3.47967 -0.121049 -22.4963 TIMING: 1864000 CPU: 5081.81, 0.00258633/step Wall: 5081.81, 0.00258633/step, 2.25298 hours remaining, 209.570312 MB of memory in use. ENERGY: 1864000 581.8737 1807.7221 1733.6551 94.2734 -212262.4049 18201.7194 0.0000 0.0000 34561.4353 -155281.7259 299.7347 -189843.1612 -155194.8067 299.1730 -47.5183 -13.4923 562107.4721 -2.1927 -2.2081 LDB: ============= START OF LOAD BALANCING ============== 5085.84 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5085.84 LDB: =============== DONE WITH MIGRATION ================ 5085.84 LDB: ============= START OF LOAD BALANCING ============== 5086.1 LDB: Largest compute 5842 load 0.022284 is 18.7% of average load 0.119060 LDB: Average compute 0.001342 is 1.1% of average load 0.119060 LDB: TIME 5086.1 LOAD: AVG 0.11906 MAX 0.165372 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.754 MB LDB: TIME 5086.1 LOAD: AVG 0.11906 MAX 0.165372 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.754 MB LDB: TIME 5086.1 LOAD: AVG 0.11906 MAX 0.165372 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5086.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5086.11 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 -58.6743 30.0197 51.5998 30.0189 19.9271 -100.756 51.6 -100.755 -136.546 GPRESSURE: 1865000 7.02424 33.9537 93.7145 16.4676 -2.21733 -150.813 -80.56 -117.629 -76.3564 PRESSAVG: 1865000 -0.470686 -22.4785 28.2129 -22.4785 -32.8492 14.1361 28.2129 14.1361 36.1625 GPRESSAVG: 1865000 -0.617817 -22.4415 28.3221 -22.7196 -33.2083 14.2027 27.5054 13.8151 36.5621 TIMING: 1865000 CPU: 5084.46, 0.00265296/step Wall: 5084.46, 0.00265296/step, 2.31029 hours remaining, 211.105469 MB of memory in use. ENERGY: 1865000 605.7227 1780.7034 1747.3130 80.2218 -212149.0308 18222.3325 0.0000 0.0000 34533.8467 -155178.8907 299.4954 -189712.7375 -155079.4060 300.2090 -58.4311 -23.8498 563202.4483 0.9475 0.9120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1865000 PRESSURE: 1866000 16.0882 83.4282 -24.0017 83.4287 -17.5775 -282.719 -24.0006 -282.719 -18.9874 GPRESSURE: 1866000 58.3566 5.55876 -7.15819 74.5599 44.1995 -402.678 -51.4582 -186.506 -13.4205 PRESSAVG: 1866000 -30.2602 14.5849 -11.7084 14.5849 -18.0431 -28.5048 -11.7084 -28.5048 45.4978 GPRESSAVG: 1866000 -30.3463 14.7337 -12.141 14.6987 -17.49 -28.9743 -11.3568 -28.6593 45.3406 TIMING: 1866000 CPU: 5087.04, 0.00258583/step Wall: 5087.04, 0.00258583/step, 2.25111 hours remaining, 211.105469 MB of memory in use. ENERGY: 1866000 598.5860 1848.8115 1735.6813 98.7461 -212236.4741 18107.5623 0.0000 0.0000 34657.8046 -155189.2824 300.5705 -189847.0870 -155100.5065 299.9130 -6.8256 29.7119 561250.7412 -0.9352 -0.8319 PRESSURE: 1867000 -175.68 68.5813 -13.5002 68.5822 -274.616 6.80529 -13.5001 6.80578 -186.943 GPRESSURE: 1867000 -147.565 70.8147 53.6217 88.8802 -226.916 -50.8846 0.333591 37.2616 -155.141 PRESSAVG: 1867000 -8.46123 28.8296 18.1256 28.8296 -1.16664 -6.44104 18.1256 -6.44104 0.952974 GPRESSAVG: 1867000 -8.23437 28.927 18.6231 28.4122 -1.38133 -6.10687 17.7529 -6.34301 1.29797 TIMING: 1867000 CPU: 5089.62, 0.00257878/step Wall: 5089.62, 0.00257878/step, 2.24425 hours remaining, 211.105469 MB of memory in use. ENERGY: 1867000 592.9720 1804.9474 1726.9110 95.1145 -212364.1731 18091.1533 0.0000 0.0000 34414.3532 -155638.7216 298.4591 -190053.0748 -155542.8685 299.1610 -212.4130 -176.5407 563767.0931 -2.8916 -2.7726 PRESSURE: 1868000 -184.595 -5.64727 32.9573 -5.64758 -123.905 -27.6618 32.9575 -27.6624 -48.2306 GPRESSURE: 1868000 -112.411 -44.939 2.33712 67.2696 -80.7461 -10.2018 95.2544 -60.8097 -64.5656 PRESSAVG: 1868000 0.211373 6.57175 21.1223 6.57174 -11.2617 18.217 21.1223 18.217 12.8422 GPRESSAVG: 1868000 0.454181 5.91053 20.8053 7.01491 -11.0012 18.3513 21.4325 18.4332 12.3312 TIMING: 1868000 CPU: 5092.2, 0.00257944/step Wall: 5092.2, 0.00257944/step, 2.24411 hours remaining, 211.105469 MB of memory in use. ENERGY: 1868000 621.4398 1830.8644 1752.2113 99.4479 -212787.9245 18354.5987 0.0000 0.0000 34516.8077 -155612.5548 299.3477 -190129.3625 -155507.4190 298.4520 -118.9105 -85.9074 562772.0448 0.5973 0.5947 LDB: ============= START OF LOAD BALANCING ============== 5096.23 LDB: ============== END OF LOAD BALANCING =============== 5096.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5096.24 LDB: ============= START OF LOAD BALANCING ============== 5096.49 LDB: Largest compute 5842 load 0.022224 is 18.7% of average load 0.119060 LDB: Average compute 0.001343 is 1.1% of average load 0.119060 LDB: TIME 5096.5 LOAD: AVG 0.11906 MAX 0.16692 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.676 MB LDB: TIME 5096.5 LOAD: AVG 0.11906 MAX 0.16692 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: TIME 5096.5 LOAD: AVG 0.11906 MAX 0.16692 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.742 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5096.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5096.51 PRESSURE: 1869000 -266.854 117.355 -20.5455 117.356 -144.177 -24.6671 -20.5456 -24.6661 -248.907 GPRESSURE: 1869000 -224.021 78.8721 -85.6886 100.993 -150.514 34.0886 -10.1448 -83.371 -204.302 PRESSAVG: 1869000 -12.83 -23.091 -8.08041 -23.091 10.7976 9.26151 -8.08039 9.26153 14.0758 GPRESSAVG: 1869000 -13.1479 -22.7608 -8.15457 -23.0585 11.1761 9.53472 -8.11181 8.76909 14.229 TIMING: 1869000 CPU: 5094.8, 0.00259824/step Wall: 5094.8, 0.00259824/step, 2.25975 hours remaining, 209.109375 MB of memory in use. ENERGY: 1869000 580.5559 1861.5384 1739.5061 97.8465 -212578.9940 18132.7489 0.0000 0.0000 34499.0311 -155667.7672 299.1935 -190166.7983 -155570.9420 298.6496 -219.9793 -192.9456 563767.5673 4.0145 4.0857 PRESSURE: 1870000 117.246 -36.5134 -90.8855 -36.5142 -40.1531 -48.9641 -90.885 -48.9641 154.933 GPRESSURE: 1870000 180.278 -65.8801 -89.2551 -79.5671 5.74173 -133.464 -70.4802 22.4779 137.734 PRESSAVG: 1870000 16.3746 -5.46646 26.1462 -5.46647 -1.8762 7.38842 26.1462 7.38846 1.52038 GPRESSAVG: 1870000 16.483 -5.33077 26.4946 -5.5832 -2.08824 7.16284 25.916 7.54191 1.63478 TIMING: 1870000 CPU: 5097.39, 0.00258412/step Wall: 5097.39, 0.00258412/step, 2.24675 hours remaining, 209.109375 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: 1870000 637.0705 1772.7275 1750.2096 106.3925 -212381.4528 18418.3696 0.0000 0.0000 34398.3839 -155298.2993 298.3206 -189696.6832 -155212.5558 299.0598 77.3422 107.9180 561055.0076 5.3396 5.3432 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 134.866 -10.3937 88.2748 -10.3927 -30.4053 15.8256 88.274 15.8251 179.18 GPRESSURE: 1871000 137.921 -8.92786 61.6895 -102.319 -44.3773 22.0241 112.508 2.70392 286.578 PRESSAVG: 1871000 10.7942 6.20223 0.669091 6.20226 -23.2426 0.24863 0.669071 0.248599 0.617886 GPRESSAVG: 1871000 10.939 6.19231 0.36334 6.43656 -23.5454 0.32073 0.856757 0.370928 0.576521 TIMING: 1871000 CPU: 5099.99, 0.0025999/step Wall: 5099.99, 0.0025999/step, 2.25975 hours remaining, 209.109375 MB of memory in use. ENERGY: 1871000 612.9846 1786.7063 1736.4795 103.1453 -212125.9458 18254.7442 0.0000 0.0000 34607.4072 -155024.4785 300.1334 -189631.8858 -154932.0295 299.4643 94.5467 126.7074 560028.0504 -3.9435 -4.0100 PRESSURE: 1872000 -175.007 73.0442 -113.422 73.0448 -410.648 61.457 -113.422 61.4545 -61.9819 GPRESSURE: 1872000 -117.652 58.1781 -129.162 44.2847 -391.539 25.5989 -9.98929 23.9094 -38.9723 PRESSAVG: 1872000 8.25916 18.7705 -8.36157 18.7705 -15.944 3.3895 -8.36158 3.38946 24.1658 GPRESSAVG: 1872000 8.27686 18.7342 -8.07614 18.7468 -15.9462 3.69695 -8.54905 3.45675 24.2729 TIMING: 1872000 CPU: 5102.56, 0.0025729/step Wall: 5102.56, 0.0025729/step, 2.23556 hours remaining, 209.109375 MB of memory in use. ENERGY: 1872000 583.8308 1799.3094 1738.4197 115.7510 -211859.8311 17958.0622 0.0000 0.0000 34308.2991 -155356.1590 297.5394 -189664.4581 -155259.1428 300.4361 -215.8790 -182.7212 563541.1069 5.4936 5.5345 LDB: ============= START OF LOAD BALANCING ============== 5106.59 LDB: ============== END OF LOAD BALANCING =============== 5106.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5106.59 LDB: ============= START OF LOAD BALANCING ============== 5106.85 LDB: Largest compute 5842 load 0.021000 is 17.6% of average load 0.119076 LDB: Average compute 0.001339 is 1.1% of average load 0.119076 LDB: TIME 5106.85 LOAD: AVG 0.119076 MAX 0.166251 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 5106.85 LOAD: AVG 0.119076 MAX 0.166251 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: TIME 5106.85 LOAD: AVG 0.119076 MAX 0.166251 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: ============== END OF LOAD BALANCING =============== 5106.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5106.86 PRESSURE: 1873000 -89.1092 61.4956 -58.9677 61.4962 -309.256 -36.1596 -58.9675 -36.1574 -89.9723 GPRESSURE: 1873000 -29.1368 -13.9969 -132.438 40.8153 -257.755 34.5898 -85.4367 -30.5707 -98.4569 PRESSAVG: 1873000 0.335854 12.0466 7.1446 12.0466 -11.5441 15.9445 7.14458 15.9445 15.0559 GPRESSAVG: 1873000 0.401125 11.9025 7.01813 12.1455 -11.3257 15.936 7.22346 15.7765 14.7793 TIMING: 1873000 CPU: 5105.15, 0.00258688/step Wall: 5105.15, 0.00258688/step, 2.24699 hours remaining, 209.480469 MB of memory in use. ENERGY: 1873000 600.7059 1744.2153 1745.2974 100.4669 -211762.8490 18049.7951 0.0000 0.0000 34130.1677 -155392.2006 295.9945 -189522.3683 -155295.1759 298.7031 -162.7793 -128.4496 563207.7326 1.2826 1.2849 PRESSURE: 1874000 -106.359 -108.375 -78.1116 -108.374 63.4294 -124.645 -78.111 -124.645 123.743 GPRESSURE: 1874000 -90.7514 -138.368 -59.4705 -67.2024 131.283 -201.319 -124.575 -125.179 135.087 PRESSAVG: 1874000 24.6335 9.4947 18.8558 9.49473 -17.0699 31.0999 18.8558 31.0998 -6.05155 GPRESSAVG: 1874000 24.5031 9.62907 19.0646 9.36591 -17.1181 31.4324 18.7229 30.9152 -5.88085 TIMING: 1874000 CPU: 5107.73, 0.00258285/step Wall: 5107.73, 0.00258285/step, 2.24277 hours remaining, 209.480469 MB of memory in use. ENERGY: 1874000 594.9501 1790.8868 1741.4806 105.9963 -212363.3448 18307.5490 0.0000 0.0000 34635.7226 -155186.7594 300.3789 -189822.4820 -155090.7397 299.4855 26.9376 58.5394 561249.6613 0.5040 0.5014 PRESSURE: 1875000 -239.016 84.592 100.648 84.5911 -288.541 97.4838 100.647 97.4842 -293.057 GPRESSURE: 1875000 -175.064 148.358 49.6078 112.437 -271.351 58.4268 157.176 134.047 -278.522 PRESSAVG: 1875000 21.3263 6.96334 -29.9882 6.96333 -4.44517 1.03582 -29.9882 1.03581 -12.5148 GPRESSAVG: 1875000 21.0312 7.01407 -29.9986 7.13114 -4.51732 1.05189 -30.1663 0.695616 -12.2925 TIMING: 1875000 CPU: 5110.31, 0.00257813/step Wall: 5110.31, 0.00257813/step, 2.23796 hours remaining, 209.480469 MB of memory in use. ENERGY: 1875000 608.4835 1759.6903 1740.5861 104.7548 -212133.4219 17896.1331 0.0000 0.0000 34538.0006 -155485.7735 299.5315 -190023.7741 -155388.7236 299.2843 -273.5379 -241.6454 562433.6070 1.4554 1.4071 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1875000 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: 1876000 63.721 -108.998 -79.6951 -108.998 -52.2638 -105.484 -79.6952 -105.484 79.4977 GPRESSURE: 1876000 149.903 -173.856 -26.2764 -63.3829 -74.0586 -99.235 -33.1235 -111.681 105.932 PRESSAVG: 1876000 3.65616 0.206739 10.0768 0.206757 24.1222 -65.9422 10.0768 -65.9423 -4.12726 GPRESSAVG: 1876000 3.76301 -0.0845465 10.2866 0.398839 23.8263 -66.2998 10.1124 -64.9264 -4.22782 TIMING: 1876000 CPU: 5114, 0.00368984/step Wall: 5114, 0.00368984/step, 3.20196 hours remaining, 209.605469 MB of memory in use. ENERGY: 1876000 619.2114 1782.5005 1716.3268 102.0155 -212420.5416 18301.9210 0.0000 0.0000 34706.2752 -155192.2911 300.9908 -189898.5663 -155097.1999 299.8042 30.3183 60.5921 563672.1952 7.8837 7.7872 LDB: ============= START OF LOAD BALANCING ============== 5118.03 LDB: ============== END OF LOAD BALANCING =============== 5118.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5118.03 LDB: ============= START OF LOAD BALANCING ============== 5118.29 LDB: Largest compute 5842 load 0.021371 is 18.0% of average load 0.119054 LDB: Average compute 0.001342 is 1.1% of average load 0.119054 LDB: TIME 5118.29 LOAD: AVG 0.119054 MAX 0.166106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.652 MB LDB: TIME 5118.29 LOAD: AVG 0.119054 MAX 0.166106 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: TIME 5118.29 LOAD: AVG 0.119054 MAX 0.166106 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.656 MB LDB: ============== END OF LOAD BALANCING =============== 5118.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5118.3 PRESSURE: 1877000 -51.9838 67.4192 24.4536 67.4194 -161.832 -20.3022 24.4548 -20.3023 -159.82 GPRESSURE: 1877000 -65.6347 55.746 10.4435 118.969 -149.005 -64.2169 -48.9501 13.1195 -62.8319 PRESSAVG: 1877000 -42.3499 -9.32879 -1.33819 -9.3288 11.3669 -44.7242 -1.33818 -44.7242 20.9443 GPRESSAVG: 1877000 -42.5909 -9.28348 -2.16136 -9.28075 11.3987 -44.9317 -0.493977 -44.9673 20.8274 TIMING: 1877000 CPU: 5116.59, 0.00259188/step Wall: 5116.59, 0.00259188/step, 2.24845 hours remaining, 210.652344 MB of memory in use. ENERGY: 1877000 635.0804 1812.5454 1724.7543 97.6690 -212474.4370 18286.3098 0.0000 0.0000 34314.9272 -155603.1508 297.5968 -189918.0780 -155510.7572 298.9580 -124.5455 -92.4905 563143.9391 -3.3463 -3.4550 PRESSURE: 1878000 -63.4186 98.9583 28.2626 98.9589 -223.393 186.021 28.2638 186.021 -325.421 GPRESSURE: 1878000 -40.7758 91.7839 62.679 60.01 -169.2 247.849 14.8977 214.587 -297.563 PRESSAVG: 1878000 -16.004 -3.22973 3.50016 -3.22973 11.6516 -5.76447 3.50019 -5.76449 6.13746 GPRESSAVG: 1878000 -16.0039 -3.13009 3.73052 -3.56042 11.9938 -5.10404 2.89144 -6.03119 5.9072 TIMING: 1878000 CPU: 5119.16, 0.00257719/step Wall: 5119.16, 0.00257719/step, 2.235 hours remaining, 210.722656 MB of memory in use. ENERGY: 1878000 598.5145 1790.5082 1730.0027 96.1961 -212062.8203 18029.5458 0.0000 0.0000 34298.5722 -155519.4808 297.4550 -189818.0530 -155426.4797 299.1071 -204.0773 -169.1794 563487.3910 0.5950 0.6324 PRESSURE: 1879000 -13.4943 18.3536 -113.675 18.3539 -228.331 -69.0219 -113.676 -69.0216 -48.0881 GPRESSURE: 1879000 48.5855 32.1296 -70.6579 -27.3763 -178.074 -17.948 -118.46 -34.9723 -51.4358 PRESSAVG: 1879000 16.49 18.8727 18.8125 18.8727 -16.9317 18.7911 18.8126 18.7911 -3.21257 GPRESSAVG: 1879000 16.6576 19.2762 19.1481 19.011 -16.9412 19.0164 18.8271 18.7661 -3.24254 TIMING: 1879000 CPU: 5121.74, 0.0025787/step Wall: 5121.74, 0.0025787/step, 2.23559 hours remaining, 210.722656 MB of memory in use. ENERGY: 1879000 610.9388 1729.5545 1721.5804 87.0576 -212091.6237 18131.2302 0.0000 0.0000 34449.1404 -155362.1219 298.7608 -189811.2623 -155264.3236 298.8904 -96.6379 -60.3080 561839.2570 -1.2181 -1.1754 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1880000 WRITING COORDINATES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1880000 -11.203 -137.244 -125.54 -137.243 -39.8245 71.5273 -125.541 71.5279 38.1065 GPRESSURE: 1880000 37.113 -55.4352 -194.828 -235.377 16.2309 99.4407 23.8714 44.1638 26.4723 PRESSAVG: 1880000 -7.95021 9.76911 -30.617 9.7691 -5.17505 40.2439 -30.6171 40.2438 -22.9455 GPRESSAVG: 1880000 -7.83711 9.62357 -30.389 9.56895 -5.23318 40.0834 -31.0032 40.2397 -22.8249 TIMING: 1880000 CPU: 5124.42, 0.00267435/step Wall: 5124.42, 0.00267434/step, 2.31777 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: 1880000 595.9654 1773.5914 1728.9211 95.7844 -212218.0924 18135.9723 0.0000 0.0000 34486.5196 -155401.3382 299.0850 -189887.8578 -155315.4732 299.2167 -4.3070 26.6054 562067.1269 -12.0236 -11.9651 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1880000 WRITING VELOCITIES TO RESTART FILE AT STEP 1880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5128.58 LDB: ============== END OF LOAD BALANCING =============== 5128.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5128.58 LDB: ============= START OF LOAD BALANCING ============== 5128.84 LDB: Largest compute 5843 load 0.020578 is 17.3% of average load 0.119046 LDB: Average compute 0.001348 is 1.1% of average load 0.119046 LDB: TIME 5128.84 LOAD: AVG 0.119046 MAX 0.166267 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 5128.84 LOAD: AVG 0.119046 MAX 0.166267 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: TIME 5128.84 LOAD: AVG 0.119046 MAX 0.166267 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5128.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5128.85 PRESSURE: 1881000 51.3821 112.521 54.0694 112.522 12.4065 45.1298 54.0707 45.1299 30.1529 GPRESSURE: 1881000 96.1897 143.798 -67.8106 62.3133 70.9586 91.7962 59.5987 14.4297 18.6785 PRESSAVG: 1881000 7.14762 -6.96247 24.8069 -6.96245 -4.81862 -0.292505 24.8069 -0.292487 -6.26437 GPRESSAVG: 1881000 7.14404 -7.24173 24.0226 -6.29056 -5.24975 -0.693253 25.2569 0.260222 -6.02324 TIMING: 1881000 CPU: 5127.15, 0.0027315/step Wall: 5127.15, 0.0027315/step, 2.36654 hours remaining, 210.507812 MB of memory in use. ENERGY: 1881000 566.4558 1801.7507 1741.9786 103.5260 -212484.1576 18361.6846 0.0000 0.0000 34466.0644 -155442.6974 298.9076 -189908.7618 -155356.0409 298.9284 31.3138 61.9423 561596.4174 -1.3118 -1.3763 PRESSURE: 1882000 151.216 -177.203 -133.637 -177.202 29.5697 -146.428 -133.638 -146.428 84.487 GPRESSURE: 1882000 150.192 -255.999 -78.3082 -136.715 70.6548 -177.712 -152.729 -120.353 145.61 PRESSAVG: 1882000 13.5294 -0.730654 -26.2722 -0.730625 7.4234 -32.3308 -26.2723 -32.3308 -19.5401 GPRESSAVG: 1882000 13.6775 -0.524644 -25.7626 -1.08057 7.53677 -32.3822 -26.342 -33.0079 -19.8672 TIMING: 1882000 CPU: 5129.74, 0.00259246/step Wall: 5129.74, 0.00259246/step, 2.24536 hours remaining, 210.507812 MB of memory in use. ENERGY: 1882000 599.2199 1756.9992 1742.4394 114.8227 -212616.4275 18323.8882 0.0000 0.0000 34664.7537 -155414.3044 300.6307 -190079.0580 -155321.3633 298.9970 88.4242 122.1525 559699.9376 0.4709 0.4490 PRESSURE: 1883000 15.6899 -31.385 214.951 -31.3856 109.793 79.9342 214.951 79.9343 -17.6403 GPRESSURE: 1883000 72.1093 -64.4036 82.7039 -21.3291 91.8111 146.231 269.711 50.1299 44.6127 PRESSAVG: 1883000 40.3401 -14.8271 -1.18095 -14.8271 -16.5473 -22.0002 -1.18093 -22.0002 -11.0431 GPRESSAVG: 1883000 40.357 -15.1154 -1.40168 -14.7779 -16.9043 -21.9111 -1.32845 -21.6993 -10.7422 TIMING: 1883000 CPU: 5132.32, 0.00258281/step Wall: 5132.32, 0.00258281/step, 2.23628 hours remaining, 210.507812 MB of memory in use. ENERGY: 1883000 625.8815 1836.8052 1750.8586 94.4921 -212932.1392 18426.7825 0.0000 0.0000 34700.5193 -155496.8000 300.9409 -190197.3193 -155412.7889 299.0968 35.9477 69.5110 561139.0018 4.2499 4.2368 PRESSURE: 1884000 -207.316 109.739 -133.101 109.738 -208.738 -1.86337 -133.101 -1.86388 -323.901 GPRESSURE: 1884000 -209.177 101.145 -90.2009 36.958 -177.014 -0.816352 -142.735 -57.2355 -260.333 PRESSAVG: 1884000 -23.7687 7.0028 1.35732 7.0028 14.7697 -11.3228 1.35729 -11.3228 13.0513 GPRESSAVG: 1884000 -23.8209 7.48415 1.12248 6.79929 15.0832 -11.2478 2.11061 -11.3547 12.9009 TIMING: 1884000 CPU: 5134.91, 0.00258955/step Wall: 5134.91, 0.00258955/step, 2.2414 hours remaining, 210.507812 MB of memory in use. ENERGY: 1884000 620.4363 1745.8720 1707.3163 107.0294 -212257.8781 17813.9913 0.0000 0.0000 34657.0677 -155606.1651 300.5641 -190263.2328 -155512.0247 298.8464 -246.6517 -215.5080 559511.6719 1.3508 1.3877 LDB: ============= START OF LOAD BALANCING ============== 5138.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5138.95 LDB: =============== DONE WITH MIGRATION ================ 5138.95 LDB: ============= START OF LOAD BALANCING ============== 5139.21 LDB: Largest compute 5842 load 0.019480 is 16.4% of average load 0.118987 LDB: Average compute 0.001348 is 1.1% of average load 0.118987 LDB: TIME 5139.21 LOAD: AVG 0.118987 MAX 0.165947 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.824 MB LDB: TIME 5139.21 LOAD: AVG 0.118987 MAX 0.165947 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: TIME 5139.21 LOAD: AVG 0.118987 MAX 0.165947 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: ============== END OF LOAD BALANCING =============== 5139.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5139.22 PRESSURE: 1885000 457.306 -16.7201 234.789 -16.7198 -19.601 142.819 234.79 142.819 208.178 GPRESSURE: 1885000 450.231 12.2354 191.483 75.0357 31.7185 49.676 266.267 173.703 273.831 PRESSAVG: 1885000 9.82705 -3.58494 20.727 -3.58494 -19.2114 -5.52214 20.727 -5.52213 11.8255 GPRESSAVG: 1885000 9.78149 -3.57267 20.5499 -3.21571 -19.1546 -5.47263 20.3377 -5.80614 11.805 TIMING: 1885000 CPU: 5137.51, 0.00259451/step Wall: 5137.51, 0.00259451/step, 2.24497 hours remaining, 208.960938 MB of memory in use. ENERGY: 1885000 611.5179 1798.7799 1742.2267 108.0728 -212971.9038 18618.9634 0.0000 0.0000 34722.0886 -155370.2545 301.1280 -190092.3430 -155270.1809 298.0594 215.2943 251.9267 560367.4175 0.8137 0.8107 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1885000 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: 1886000 -94.6624 -215.43 13.9253 -215.43 19.741 -59.5631 13.9247 -59.5643 59.3693 GPRESSURE: 1886000 -47.1195 -145.491 36.8854 -207.223 57.4233 -43.4675 -10.4366 -88.3769 73.9977 PRESSAVG: 1886000 2.67595 -14.8375 -0.171462 -14.8375 -34.2216 -27.1495 -0.17146 -27.1496 43.9327 GPRESSAVG: 1886000 2.58219 -14.6116 0.344671 -14.6201 -34.1872 -27.2983 -0.14764 -27.4905 43.9475 TIMING: 1886000 CPU: 5140.48, 0.00296951/step Wall: 5140.48, 0.00296951/step, 2.56863 hours remaining, 209.289062 MB of memory in use. ENERGY: 1886000 573.9339 1784.2121 1753.2307 94.5810 -212435.9972 18209.3177 0.0000 0.0000 34423.8549 -155596.8668 298.5415 -190020.7217 -155502.0550 298.8258 -5.1840 28.1005 561399.1980 4.1290 4.1142 PRESSURE: 1887000 35.6555 -76.868 108.401 -76.8694 -68.7245 -51.2609 108.401 -51.2609 -132.644 GPRESSURE: 1887000 39.8014 -71.0023 143.556 -79.284 -72.4164 -106.883 59.7383 -19.7889 -29.3413 PRESSAVG: 1887000 44.9929 -27.7954 17.695 -27.7955 1.34025 -20.8547 17.695 -20.8548 -49.1344 GPRESSAVG: 1887000 44.7867 -28.1996 17.451 -28.1533 1.63065 -20.9497 17.7334 -20.3148 -49.0444 TIMING: 1887000 CPU: 5143.07, 0.00258758/step Wall: 5143.07, 0.00258758/step, 2.23754 hours remaining, 209.289062 MB of memory in use. ENERGY: 1887000 586.8727 1790.3544 1752.4344 102.9833 -212647.4516 18309.7992 0.0000 0.0000 34277.0130 -155827.9946 297.2680 -190105.0076 -155734.7927 298.5359 -55.2376 -20.6521 560886.2529 -0.9338 -0.8757 PRESSURE: 1888000 -69.5792 93.3587 52.8311 93.3585 -135.287 -116.715 52.8316 -116.714 -215.928 GPRESSURE: 1888000 -59.5857 62.312 69.3913 0.359468 -105.867 -123.564 117.067 -102.664 -153.869 PRESSAVG: 1888000 26.7666 15.0103 17.8099 15.0103 8.38248 5.50495 17.8098 5.50492 -35.6675 GPRESSAVG: 1888000 26.6197 15.58 18.2832 14.8015 8.27487 5.68131 17.8746 5.48838 -35.6614 TIMING: 1888000 CPU: 5145.65, 0.00258672/step Wall: 5145.65, 0.00258672/step, 2.23608 hours remaining, 209.289062 MB of memory in use. ENERGY: 1888000 601.3492 1776.3962 1739.5677 100.0764 -212599.2336 18194.5524 0.0000 0.0000 34577.1642 -155610.1275 299.8711 -190187.2917 -155510.3718 297.8231 -140.2645 -106.4406 562777.1345 -0.1728 -0.2556 LDB: ============= START OF LOAD BALANCING ============== 5149.69 LDB: ============== END OF LOAD BALANCING =============== 5149.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5149.69 LDB: ============= START OF LOAD BALANCING ============== 5149.95 LDB: Largest compute 5843 load 0.019701 is 16.5% of average load 0.119053 LDB: Average compute 0.001352 is 1.1% of average load 0.119053 LDB: TIME 5149.95 LOAD: AVG 0.119053 MAX 0.167301 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.602 MB LDB: TIME 5149.95 LOAD: AVG 0.119053 MAX 0.167301 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: TIME 5149.95 LOAD: AVG 0.119053 MAX 0.167301 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5149.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5149.96 PRESSURE: 1889000 90.3712 26.6537 -204.566 26.6528 99.2806 87.604 -204.566 87.6052 24.6879 GPRESSURE: 1889000 118.317 27.9063 -186.018 17.0605 174.526 91.3165 -154.386 105.092 35.0427 PRESSAVG: 1889000 -25.4685 5.38678 10.4949 5.38678 -17.8764 4.83552 10.4949 4.83558 37.8476 GPRESSAVG: 1889000 -25.2979 5.16629 9.69338 5.49467 -17.8769 5.0471 10.57 4.44926 37.6759 TIMING: 1889000 CPU: 5148.26, 0.00260419/step Wall: 5148.26, 0.00260419/step, 2.25045 hours remaining, 210.589844 MB of memory in use. ENERGY: 1889000 566.5055 1741.0420 1756.0043 104.4959 -212701.6724 18368.0883 0.0000 0.0000 34359.8272 -155805.7092 297.9862 -190165.5364 -155711.7427 297.9525 71.4466 109.2953 562448.2333 -1.8324 -1.8330 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 -172.938 -29.9792 -66.0993 -29.9803 -107.344 -31.7483 -66.0999 -31.7483 -116.324 GPRESSURE: 1890000 -121.344 -27.7527 -52.6457 -69.8 -106.941 -119.246 -89.7672 -26.9961 -62.0985 PRESSAVG: 1890000 -22.9317 -10.6031 17.3471 -10.6031 45.0392 -20.7182 17.3471 -20.7183 -20.0622 GPRESSAVG: 1890000 -22.9824 -10.92 17.6773 -10.2681 45.011 -20.8035 17.3399 -20.8382 -20.0864 TIMING: 1890000 CPU: 5150.86, 0.00259984/step Wall: 5150.86, 0.00259984/step, 2.24598 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: 1890000 601.8738 1757.3662 1723.8413 102.2342 -211940.2505 18036.8726 0.0000 0.0000 34362.2412 -155355.8211 298.0072 -189718.0623 -155269.0848 298.2977 -132.2019 -96.7947 562104.4101 0.6818 0.6474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1890000 PRESSURE: 1891000 -43.5254 130.572 173.974 130.572 -28.9939 94.5534 173.973 94.5524 -136.295 GPRESSURE: 1891000 63.9459 93.081 198.096 132.621 38.0963 -24.8413 41.3306 112.858 -202.998 PRESSAVG: 1891000 -31.4786 8.57085 -1.0247 8.57086 14.221 4.32884 -1.02471 4.32889 18.1796 GPRESSAVG: 1891000 -31.2833 9.03133 -1.22917 8.44554 14.1384 4.18342 -0.72681 4.49452 18.0658 TIMING: 1891000 CPU: 5153.43, 0.00257261/step Wall: 5153.43, 0.00257261/step, 2.22173 hours remaining, 210.589844 MB of memory in use. ENERGY: 1891000 639.3165 1732.9154 1751.5416 117.1680 -212838.5974 18502.5657 0.0000 0.0000 34472.9034 -155622.1867 298.9669 -190095.0901 -155536.9002 298.8313 -69.6048 -33.6519 560611.9086 0.3073 0.3070 PRESSURE: 1892000 -190.128 259.628 28.0791 259.627 -130.475 30.4702 28.0794 30.4717 -49.4334 GPRESSURE: 1892000 -137.899 311.539 102.43 268.898 -118.27 42.5579 4.35835 33.9652 -12.4859 PRESSAVG: 1892000 -63.5614 36.9868 17.7657 36.9868 35.41 13.3055 17.7657 13.3055 22.3104 GPRESSAVG: 1892000 -63.6165 36.7402 17.7526 37.6986 35.5196 13.4174 17.2837 13.0229 22.2546 TIMING: 1892000 CPU: 5155.99, 0.00256513/step Wall: 5155.99, 0.00256513/step, 2.21456 hours remaining, 210.589844 MB of memory in use. ENERGY: 1892000 575.8968 1812.1364 1751.1114 116.5747 -212324.2479 18111.1098 0.0000 0.0000 34317.5241 -155639.8946 297.6194 -189957.4186 -155548.4638 298.4423 -123.3455 -89.5519 562149.8488 -1.9470 -1.9474 LDB: ============= START OF LOAD BALANCING ============== 5160.02 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5160.02 LDB: =============== DONE WITH MIGRATION ================ 5160.03 LDB: ============= START OF LOAD BALANCING ============== 5160.28 LDB: Largest compute 5842 load 0.019897 is 16.7% of average load 0.119083 LDB: Average compute 0.001355 is 1.1% of average load 0.119083 LDB: TIME 5160.29 LOAD: AVG 0.119083 MAX 0.164429 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.316 MB LDB: TIME 5160.29 LOAD: AVG 0.119083 MAX 0.164429 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: TIME 5160.29 LOAD: AVG 0.119083 MAX 0.164429 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.316 MB LDB: ============== END OF LOAD BALANCING =============== 5160.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5160.29 PRESSURE: 1893000 -6.62998 -103.943 -21.9442 -103.943 192.032 245.283 -21.9447 245.282 -169.328 GPRESSURE: 1893000 39.115 -133.317 -20.3039 -127.314 213.881 185.255 -7.82648 214.511 -132.04 PRESSAVG: 1893000 -44.1082 -14.9717 -22.7665 -14.9717 30.2579 1.67101 -22.7665 1.67102 7.31397 GPRESSAVG: 1893000 -44.2525 -14.872 -22.4979 -15.3415 30.3569 1.57168 -22.319 2.16581 7.34214 TIMING: 1893000 CPU: 5158.59, 0.00259204/step Wall: 5158.59, 0.00259204/step, 2.23707 hours remaining, 208.332031 MB of memory in use. ENERGY: 1893000 620.5841 1801.4590 1745.1152 94.1259 -212383.2035 18347.1351 0.0000 0.0000 34561.3961 -155213.3880 299.7343 -189774.7841 -155123.8798 299.2223 5.3581 40.3187 560615.6655 -2.1788 -2.1845 PRESSURE: 1894000 -67.0481 65.6022 -27.5559 65.6017 63.902 20.2993 -27.5559 20.298 119.938 GPRESSURE: 1894000 -20.1678 76.2315 -140.812 149.234 94.23 93.5349 70.2654 7.57805 142.529 PRESSAVG: 1894000 30.4913 -5.45135 -18.5389 -5.45134 -29.9837 14.6176 -18.5389 14.6176 23.6689 GPRESSAVG: 1894000 30.6162 -5.14392 -18.4665 -5.61114 -30.1885 14.7412 -18.9578 14.7279 23.6458 TIMING: 1894000 CPU: 5161.16, 0.00257237/step Wall: 5161.16, 0.00257237/step, 2.21938 hours remaining, 208.332031 MB of memory in use. ENERGY: 1894000 593.6612 1760.5569 1726.8503 94.1999 -212294.3443 18180.7129 0.0000 0.0000 34520.2813 -155418.0817 299.3778 -189938.3630 -155327.1060 299.5046 38.9306 72.1970 561402.2027 8.0588 8.0245 PRESSURE: 1895000 -191.067 36.6756 78.0747 36.6767 -97.4997 36.0981 78.0743 36.0964 -231.64 GPRESSURE: 1895000 -166.211 -2.64233 130.21 57.9212 -71.0141 -13.9263 60.3328 78.8622 -192.081 PRESSAVG: 1895000 -31.5359 -3.09383 14.2854 -3.09384 14.0487 34.5653 14.2854 34.5653 2.82229 GPRESSAVG: 1895000 -31.7405 -3.22105 14.1259 -2.45621 14.0497 34.411 14.5444 34.5498 2.96884 TIMING: 1895000 CPU: 5163.73, 0.00257319/step Wall: 5163.73, 0.00257319/step, 2.21938 hours remaining, 208.332031 MB of memory in use. ENERGY: 1895000 621.7216 1806.3971 1721.6168 93.7270 -212184.3234 18194.6611 0.0000 0.0000 34512.8807 -155233.3190 299.3136 -189746.1998 -155149.3668 299.6635 -173.4021 -143.1019 563510.4952 -4.8883 -4.9073 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1895000 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: 1896000 70.9544 50.0245 -62.2119 50.025 -212.429 -62.1998 -62.2119 -62.2 -100.249 GPRESSURE: 1896000 159.943 63.5391 -188.912 81.2399 -172.719 -65.0653 -40.2783 -13.8905 -127.055 PRESSAVG: 1896000 16.0301 -9.84864 12.0256 -9.84861 -8.53846 -17.6471 12.0255 -17.6471 -15.2068 GPRESSAVG: 1896000 16.0063 -9.52642 11.7481 -10.249 -8.55239 -17.2447 11.6806 -17.7255 -15.2802 TIMING: 1896000 CPU: 5166.42, 0.00269064/step Wall: 5166.42, 0.00269064/step, 2.31993 hours remaining, 208.457031 MB of memory in use. ENERGY: 1896000 606.3125 1806.9264 1727.8962 111.1994 -212577.5324 18381.1121 0.0000 0.0000 34323.4706 -155620.6152 297.6709 -189944.0859 -155528.0251 299.4285 -80.5745 -46.6104 561449.0799 -2.5717 -2.6088 LDB: ============= START OF LOAD BALANCING ============== 5170.45 LDB: ============== END OF LOAD BALANCING =============== 5170.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5170.45 LDB: ============= START OF LOAD BALANCING ============== 5170.71 LDB: Largest compute 5842 load 0.019595 is 16.5% of average load 0.119012 LDB: Average compute 0.001357 is 1.1% of average load 0.119012 LDB: TIME 5170.71 LOAD: AVG 0.119012 MAX 0.164676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.871 MB LDB: TIME 5170.71 LOAD: AVG 0.119012 MAX 0.164676 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 5170.71 LOAD: AVG 0.119012 MAX 0.164676 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5170.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5170.72 PRESSURE: 1897000 -191.578 -60.5502 10.5154 -60.5493 -158.043 -85.8794 10.5157 -85.8798 -47.5194 GPRESSURE: 1897000 -136.964 -44.0421 -47.4892 -60.9802 -127.005 -86.8042 16.0996 -150.857 -11.4854 PRESSAVG: 1897000 -0.997815 -1.97936 3.11743 -1.97938 8.20812 11.3885 3.11744 11.3885 0.777224 GPRESSAVG: 1897000 -1.04743 -1.97746 3.03017 -2.21945 7.83285 11.2001 3.53731 11.0719 0.982326 TIMING: 1897000 CPU: 5169.01, 0.00258492/step Wall: 5169.01, 0.00258492/step, 2.22805 hours remaining, 209.109375 MB of memory in use. ENERGY: 1897000 594.7590 1769.3178 1719.8080 99.0709 -212328.8919 17962.9860 0.0000 0.0000 34413.0268 -155769.9233 298.4476 -190182.9501 -155684.2932 298.6119 -132.3799 -91.8180 560522.8768 2.6625 2.5892 PRESSURE: 1898000 -0.0478114 135.689 -25.3645 135.688 -21.6381 -127.494 -25.3639 -127.495 31.1669 GPRESSURE: 1898000 48.8067 180.763 -26.8823 112.935 -42.3792 -159.987 -98.092 -149.958 90.3359 PRESSAVG: 1898000 -5.75946 5.39314 4.00706 5.39312 4.22535 23.9547 4.00706 23.9546 14.614 GPRESSAVG: 1898000 -6.01129 5.57301 4.27485 5.49984 4.5906 23.8471 4.11615 23.9327 14.4755 TIMING: 1898000 CPU: 5171.59, 0.00257822/step Wall: 5171.59, 0.00257822/step, 2.22156 hours remaining, 209.109375 MB of memory in use. ENERGY: 1898000 590.5392 1840.0300 1695.8330 109.7185 -212312.3459 18202.7312 0.0000 0.0000 34436.1466 -155437.3474 298.6481 -189873.4940 -155350.4055 298.4533 3.1603 32.2545 561551.5369 4.3599 4.3516 PRESSURE: 1899000 -158.692 -71.0725 33.634 -71.0743 5.73893 126.999 33.6344 126.998 -331.403 GPRESSURE: 1899000 -122.539 -34.301 -16.2161 -138.038 54.6695 90.7073 65.3756 151.899 -304.642 PRESSAVG: 1899000 -5.46944 -6.10917 -10.0025 -6.10917 5.29691 -2.73954 -10.0025 -2.73953 -2.99191 GPRESSAVG: 1899000 -5.47789 -5.85556 -9.80486 -6.02925 5.64503 -2.4542 -10.5958 -2.63144 -3.43357 TIMING: 1899000 CPU: 5174.16, 0.00257147/step Wall: 5174.16, 0.00257147/step, 2.21503 hours remaining, 209.109375 MB of memory in use. ENERGY: 1899000 577.7064 1757.0683 1757.9900 89.6983 -212181.3793 17918.8931 0.0000 0.0000 34671.5271 -155408.4962 300.6895 -190080.0233 -155312.3500 299.4009 -161.4520 -124.1707 559752.1153 -1.0548 -1.0888 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 -124.027 98.2022 56.6238 98.2033 -87.5669 66.2061 56.6236 66.205 51.1219 GPRESSURE: 1900000 -78.4343 49.5049 60.691 131.649 -10.8933 126.364 13.8064 -14.7216 39.0247 PRESSAVG: 1900000 -11.8558 -3.58218 -8.47419 -3.58223 23.4454 34.5549 -8.47421 34.5549 -5.88346 GPRESSAVG: 1900000 -11.9479 -3.89001 -8.53655 -3.70311 23.1128 34.8625 -8.4775 34.4362 -5.74026 TIMING: 1900000 CPU: 5176.85, 0.00269048/step Wall: 5176.85, 0.00269048/step, 2.3168 hours remaining, 209.109375 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: 1900000 582.6819 1815.1018 1736.8662 106.3827 -212146.8602 18081.5531 0.0000 0.0000 34699.7785 -155124.4960 300.9345 -189824.2745 -155032.5409 299.9173 -53.4907 -16.7676 561343.0877 1.9021 1.8082 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1900000 LDB: ============= START OF LOAD BALANCING ============== 5180.94 LDB: ============== END OF LOAD BALANCING =============== 5180.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5180.94 LDB: ============= START OF LOAD BALANCING ============== 5181.19 LDB: Largest compute 5842 load 0.020527 is 17.2% of average load 0.119008 LDB: Average compute 0.001352 is 1.1% of average load 0.119008 LDB: TIME 5181.2 LOAD: AVG 0.119008 MAX 0.163684 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.938 MB LDB: TIME 5181.2 LOAD: AVG 0.119008 MAX 0.163684 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: TIME 5181.2 LOAD: AVG 0.119008 MAX 0.163684 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.938 MB LDB: ============== END OF LOAD BALANCING =============== 5181.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5181.21 PRESSURE: 1901000 239.214 176.146 -63.6574 176.146 315.037 -104.511 -63.657 -104.51 -149.848 GPRESSURE: 1901000 256.473 138.206 -194.839 163.762 375.457 -150.657 28.7936 -135.844 -129.744 PRESSAVG: 1901000 11.0974 0.369743 30.7863 0.369779 -9.84842 -12.8872 30.7863 -12.8872 19.8634 GPRESSAVG: 1901000 10.9693 0.332642 30.8974 0.351111 -10.0545 -13.2115 30.6971 -12.765 19.8753 TIMING: 1901000 CPU: 5179.49, 0.00264564/step Wall: 5179.49, 0.00264564/step, 2.27745 hours remaining, 210.910156 MB of memory in use. ENERGY: 1901000 618.7924 1800.5073 1724.1628 102.9053 -212645.6830 18555.1427 0.0000 0.0000 34587.0599 -155257.1125 299.9569 -189844.1724 -155162.4562 299.9028 134.8009 167.3951 562020.7915 7.0375 6.9300 PRESSURE: 1902000 9.58918 45.0317 92.2685 45.0335 351.616 4.20925 92.2672 4.20863 -179.466 GPRESSURE: 1902000 34.058 67.3584 78.8084 -26.9921 377.743 47.8867 68.3527 -22.9046 -126.73 PRESSAVG: 1902000 23.4025 -25.7368 -6.0712 -25.7369 -17.8431 -11.0787 -6.07122 -11.0787 -0.441015 GPRESSAVG: 1902000 23.3748 -25.506 -6.15584 -25.6235 -17.8005 -11.1827 -5.80189 -10.9164 -0.535043 TIMING: 1902000 CPU: 5182.07, 0.00257235/step Wall: 5182.07, 0.00257235/step, 2.21365 hours remaining, 210.980469 MB of memory in use. ENERGY: 1902000 583.3265 1801.2780 1715.3998 104.4173 -212106.2215 18166.9500 0.0000 0.0000 34558.0024 -155176.8474 299.7049 -189734.8498 -155079.1805 299.6980 60.5797 95.0235 561565.3900 1.7061 1.6798 PRESSURE: 1903000 -28.9848 -112.285 -29.4918 -112.286 -261.216 3.16145 -29.4914 3.16094 -154.387 GPRESSURE: 1903000 21.2859 -106.788 -25.1473 -54.0717 -205.453 21.9794 -30.4959 6.36931 -162.989 PRESSAVG: 1903000 -2.55675 19.0315 13.7641 19.0315 9.69029 -5.33894 13.7641 -5.339 4.09021 GPRESSAVG: 1903000 -2.38057 18.8686 13.8415 19.3641 9.73636 -5.40005 13.782 -5.18518 4.09141 TIMING: 1903000 CPU: 5184.64, 0.00257432/step Wall: 5184.64, 0.00257432/step, 2.21463 hours remaining, 210.980469 MB of memory in use. ENERGY: 1903000 590.1445 1768.4253 1745.0369 102.1996 -212025.4127 17958.7622 0.0000 0.0000 34556.8044 -155304.0398 299.6945 -189860.8442 -155207.9802 299.4396 -148.1959 -115.7187 562757.3771 3.7413 3.8157 PRESSURE: 1904000 -123.351 9.59976 -77.208 9.59834 -356.135 185.588 -77.2086 185.588 -91.0726 GPRESSURE: 1904000 -90.7604 -4.70404 -52.3092 58.9873 -310.632 216.559 -75.5929 201.188 -69.9507 PRESSAVG: 1904000 6.13416 -16.7416 -24.6463 -16.7416 -9.25809 -1.64926 -24.6464 -1.64931 23.4694 GPRESSAVG: 1904000 6.08622 -16.7484 -24.7818 -16.7678 -9.16827 -1.06649 -24.9419 -1.86922 23.562 TIMING: 1904000 CPU: 5187.21, 0.00257158/step Wall: 5187.21, 0.00257158/step, 2.21156 hours remaining, 210.980469 MB of memory in use. ENERGY: 1904000 590.3360 1763.2028 1732.9691 104.9841 -212091.3337 18046.1834 0.0000 0.0000 34300.6300 -155553.0283 297.4729 -189853.6583 -155460.2697 298.9675 -190.1863 -157.1144 563267.8732 6.7818 6.8266 LDB: ============= START OF LOAD BALANCING ============== 5191.24 LDB: ============== END OF LOAD BALANCING =============== 5191.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5191.24 LDB: ============= START OF LOAD BALANCING ============== 5191.49 LDB: Largest compute 5842 load 0.021200 is 17.8% of average load 0.118941 LDB: Average compute 0.001355 is 1.1% of average load 0.118941 LDB: TIME 5191.5 LOAD: AVG 0.118941 MAX 0.164114 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.238 MB LDB: TIME 5191.5 LOAD: AVG 0.118941 MAX 0.164114 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: TIME 5191.5 LOAD: AVG 0.118941 MAX 0.164114 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: ============== END OF LOAD BALANCING =============== 5191.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5191.5 PRESSURE: 1905000 -293.222 -46.0887 120.756 -46.089 -244.645 59.674 120.756 59.6745 -78.8711 GPRESSURE: 1905000 -269.637 -123.715 102.347 -108.316 -177.8 48.4636 36.7939 62.6414 -62.5809 PRESSAVG: 1905000 -20.2167 -25.732 0.954813 -25.732 -14.9973 -13.6004 0.954788 -13.6003 55.6002 GPRESSAVG: 1905000 -19.8997 -25.9499 1.06227 -25.4328 -15.1153 -14.1053 1.06316 -13.2244 55.5352 TIMING: 1905000 CPU: 5189.79, 0.00257712/step Wall: 5189.79, 0.00257712/step, 2.21561 hours remaining, 208.339844 MB of memory in use. ENERGY: 1905000 568.6104 1738.0992 1721.8150 96.5606 -212180.3434 17989.5926 0.0000 0.0000 34376.1236 -155689.5420 298.1276 -190065.6657 -155591.8809 298.4528 -205.5794 -170.0062 562045.5669 6.7954 6.8401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1905000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1905000 WRITING COORDINATES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1906000 41.0153 -179.383 -36.6535 -179.381 -3.78899 -44.6429 -36.6545 -44.6425 237.233 GPRESSURE: 1906000 76.1772 -164.186 5.50457 -123.616 104.543 -30.9071 11.9755 -127.44 186.271 PRESSAVG: 1906000 -33.9664 -12.3622 -6.24169 -12.3621 31.3073 4.01635 -6.2417 4.01636 22.9658 GPRESSAVG: 1906000 -34.2095 -12.0122 -6.63719 -12.7889 31.2048 4.26106 -6.20862 4.12713 23.2835 TIMING: 1906000 CPU: 5192.37, 0.00258067/step Wall: 5192.37, 0.00258067/step, 2.21794 hours remaining, 208.468750 MB of memory in use. ENERGY: 1906000 562.3716 1758.8793 1731.9414 96.3634 -212533.7798 18350.4910 0.0000 0.0000 34148.0705 -155885.6625 296.1498 -190033.7330 -155793.4655 298.2499 91.4863 122.3304 560649.7752 6.7689 6.7596 PRESSURE: 1907000 48.9987 -170.602 3.91081 -170.602 217.135 143.198 3.90971 143.198 -61.1141 GPRESSURE: 1907000 26.6929 -182.282 -3.09179 -188.205 266.93 133.853 -17.1224 56.7677 1.7164 PRESSAVG: 1907000 17.0351 -5.59988 -20.4788 -5.59986 6.83294 15.8244 -20.4788 15.8244 -4.2572 GPRESSAVG: 1907000 17.0741 -5.52344 -20.2525 -5.76021 6.93431 15.91 -20.4718 15.5342 -4.27485 TIMING: 1907000 CPU: 5194.92, 0.00255531/step Wall: 5194.92, 0.00255531/step, 2.19544 hours remaining, 208.468750 MB of memory in use. ENERGY: 1907000 555.2487 1790.6057 1725.4190 97.3472 -213006.5933 18510.9160 0.0000 0.0000 34567.7808 -155759.2759 299.7897 -190327.0567 -155663.6472 298.8911 68.3398 98.4465 560043.8433 6.5369 6.5779 PRESSURE: 1908000 -270.478 -10.3213 -70.8046 -10.3197 -127.514 79.5558 -70.8036 79.5545 -298.259 GPRESSURE: 1908000 -239.55 -101.302 -68.8563 -52.5945 -103.559 14.7751 -76.1859 71.7688 -258.707 PRESSAVG: 1908000 -12.616 8.10526 10.8136 8.10522 -2.072 10.8386 10.8136 10.8386 4.53048 GPRESSAVG: 1908000 -12.3564 8.01042 11.2434 8.05598 -2.06993 10.6127 10.5754 11.3153 4.18449 TIMING: 1908000 CPU: 5197.49, 0.00256483/step Wall: 5197.49, 0.00256483/step, 2.2029 hours remaining, 208.468750 MB of memory in use. ENERGY: 1908000 610.4023 1805.1521 1719.6900 100.6960 -212551.2147 18153.1627 0.0000 0.0000 34296.6927 -155865.4190 297.4387 -190162.1116 -155771.6170 298.0257 -232.0834 -200.6053 562387.1533 -3.3858 -3.4140 LDB: ============= START OF LOAD BALANCING ============== 5201.52 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5201.52 LDB: =============== DONE WITH MIGRATION ================ 5201.52 LDB: ============= START OF LOAD BALANCING ============== 5201.78 LDB: Largest compute 5842 load 0.021792 is 18.3% of average load 0.119048 LDB: Average compute 0.001356 is 1.1% of average load 0.119048 LDB: TIME 5201.78 LOAD: AVG 0.119048 MAX 0.164512 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.523 MB LDB: TIME 5201.78 LOAD: AVG 0.119048 MAX 0.164512 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: TIME 5201.78 LOAD: AVG 0.119048 MAX 0.164512 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5201.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5201.79 PRESSURE: 1909000 -14.8274 -10.583 -131.842 -10.5821 28.615 -79.3479 -131.842 -79.3471 219.126 GPRESSURE: 1909000 83.8487 -72.9631 -88.9362 -42.0988 -19.2317 -158.693 -119.122 -61.9485 267.157 PRESSAVG: 1909000 -17.2093 11.3454 4.16688 11.3454 29.1394 -15.3883 4.16688 -15.3883 -0.647173 GPRESSAVG: 1909000 -16.9896 11.3376 3.97534 11.15 28.8982 -14.9586 4.50709 -16.2909 -0.835135 TIMING: 1909000 CPU: 5200.07, 0.0025831/step Wall: 5200.07, 0.0025831/step, 2.21788 hours remaining, 209.683594 MB of memory in use. ENERGY: 1909000 626.8499 1770.9634 1743.0349 102.4306 -213051.1300 18493.2835 0.0000 0.0000 34581.2433 -155733.3243 299.9065 -190314.5676 -155641.1130 298.3026 77.6380 110.5913 560501.3816 3.7610 3.6912 PRESSURE: 1910000 -202.182 55.5441 150.266 55.5441 22.3466 4.09026 150.267 4.09016 -134.003 GPRESSURE: 1910000 -187.552 4.35379 114.694 17.5328 94.8233 -50.0852 166.676 37.5816 -115.877 PRESSAVG: 1910000 -21.8768 9.87283 -34.3992 9.87284 -0.1578 -12.9705 -34.3991 -12.9705 28.6308 GPRESSAVG: 1910000 -22.0501 9.62802 -34.9135 10.1885 -0.346757 -12.9283 -34.5843 -12.3045 28.7992 TIMING: 1910000 CPU: 5202.65, 0.00257652/step Wall: 5202.65, 0.00257652/step, 2.21151 hours remaining, 209.886719 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: 1910000 614.6415 1788.7695 1719.3441 101.9501 -212475.0528 18182.1756 0.0000 0.0000 34544.1485 -155524.0234 299.5848 -190068.1719 -155435.3173 299.3180 -104.6127 -69.5352 560818.5594 2.1987 2.1341 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 -320.348 97.9121 17.784 97.9124 -207.077 -89.2597 17.784 -89.2596 -167.568 GPRESSURE: 1911000 -285.484 126.259 131.271 53.7313 -127.45 -32.6783 -81.5004 -175.276 -175.358 PRESSAVG: 1911000 -27.8354 -17.3507 14.7898 -17.3507 19.3722 -13.8863 14.7898 -13.8863 12.3496 GPRESSAVG: 1911000 -27.8795 -17.3514 15.106 -17.3171 19.4324 -13.8796 14.8378 -14.381 12.5235 TIMING: 1911000 CPU: 5205.43, 0.00278237/step Wall: 5205.43, 0.00278237/step, 2.38743 hours remaining, 210.011719 MB of memory in use. ENERGY: 1911000 608.5720 1768.4441 1741.3646 109.0148 -212496.5883 18098.8119 0.0000 0.0000 34462.2074 -155708.1734 298.8741 -190170.3808 -155606.3178 298.7236 -231.6642 -196.0971 562106.4380 1.2955 1.3588 PRESSURE: 1912000 115.84 69.0837 155.334 69.0835 -173.595 192.163 155.334 192.162 -2.49576 GPRESSURE: 1912000 145.832 59.6247 202.692 42.8025 -177.434 225.225 138.444 203.18 50.4146 PRESSAVG: 1912000 31.8053 4.11769 17.8116 4.11769 -38.7665 14.6523 17.8115 14.6523 27.9736 GPRESSAVG: 1912000 31.7116 4.30584 17.9456 3.95892 -38.8751 14.2919 17.8234 14.7835 27.9522 TIMING: 1912000 CPU: 5208, 0.00256364/step Wall: 5208, 0.00256364/step, 2.19904 hours remaining, 210.011719 MB of memory in use. ENERGY: 1912000 583.4074 1813.2335 1717.0698 93.3961 -212204.4789 18144.2768 0.0000 0.0000 34442.3430 -155410.7521 298.7019 -189853.0952 -155320.4424 298.2001 -20.0837 6.2710 561332.2780 7.0041 6.9296 LDB: ============= START OF LOAD BALANCING ============== 5212.02 LDB: ============== END OF LOAD BALANCING =============== 5212.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5212.03 LDB: ============= START OF LOAD BALANCING ============== 5212.28 LDB: Largest compute 5833 load 0.019467 is 16.4% of average load 0.119029 LDB: Average compute 0.001350 is 1.1% of average load 0.119029 LDB: TIME 5212.29 LOAD: AVG 0.119029 MAX 0.164232 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.648 MB LDB: TIME 5212.29 LOAD: AVG 0.119029 MAX 0.164232 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: TIME 5212.29 LOAD: AVG 0.119029 MAX 0.164232 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.852 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5212.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5212.29 PRESSURE: 1913000 -179.91 117.737 30.8827 117.737 -135.96 -105.346 30.883 -105.346 -238.55 GPRESSURE: 1913000 -154.785 60.8843 73.0285 210.34 -104.005 -33.9444 4.63827 -163.793 -198.433 PRESSAVG: 1913000 -28.4314 -0.199942 24.0169 -0.199954 22.5263 22.1199 24.0169 22.1199 -2.09664 GPRESSAVG: 1913000 -28.4173 -0.0879217 23.8214 -0.0585528 22.6888 22.2579 23.8884 22.3127 -2.18234 TIMING: 1913000 CPU: 5210.58, 0.002589/step Wall: 5210.58, 0.002589/step, 2.22007 hours remaining, 210.128906 MB of memory in use. ENERGY: 1913000 613.7156 1811.9152 1710.9103 98.8991 -212145.2749 17966.9436 0.0000 0.0000 34355.8040 -155587.0872 297.9513 -189942.8912 -155493.9021 298.6393 -184.8068 -152.4078 562365.7461 -2.6673 -2.6370 PRESSURE: 1914000 3.33491 34.0486 -167.274 34.0487 2.98587 51.3922 -167.275 51.3916 9.8 GPRESSURE: 1914000 57.6206 36.4977 -258.123 -34.0401 31.4347 -2.41915 -121.435 97.4412 29.7615 PRESSAVG: 1914000 -17.2677 30.3318 1.28419 30.3318 -3.7046 -0.903217 1.2842 -0.903209 17.3307 GPRESSAVG: 1914000 -17.246 30.2828 1.35531 30.2023 -3.80584 -1.09995 1.42234 -1.06216 17.5275 TIMING: 1914000 CPU: 5213.15, 0.00256964/step Wall: 5213.15, 0.00256964/step, 2.20275 hours remaining, 210.332031 MB of memory in use. ENERGY: 1914000 616.2795 1783.2491 1740.6788 102.2732 -212812.5533 18565.1691 0.0000 0.0000 34389.9097 -155614.9939 298.2471 -190004.9036 -155525.4493 298.4862 5.3736 39.6056 561475.6907 -1.2139 -1.1748 PRESSURE: 1915000 -37.7527 72.5437 -74.0897 72.5422 -42.8227 56.7062 -74.0894 56.7051 -245.142 GPRESSURE: 1915000 9.84934 -19.2558 -89.0148 139.067 -51.8042 67.8764 -50.6591 10.9789 -180.254 PRESSAVG: 1915000 11.9794 -3.29383 17.3458 -3.2938 24.1394 10.9813 17.3458 10.9813 -46.2918 GPRESSAVG: 1915000 12.1244 -3.53609 16.9061 -3.20868 24.142 11.0376 17.294 10.3332 -46.5163 TIMING: 1915000 CPU: 5215.73, 0.00257772/step Wall: 5215.73, 0.00257772/step, 2.20896 hours remaining, 210.332031 MB of memory in use. ENERGY: 1915000 627.1896 1795.7678 1712.9224 100.4841 -212118.0174 18216.0897 0.0000 0.0000 34373.9707 -155291.5932 298.1089 -189665.5639 -155202.0951 298.9561 -108.5725 -74.0695 563121.3353 -3.3910 -3.4166 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 -108.951 -30.6321 3.18819 -30.6319 175.237 211.464 3.18725 211.464 146.654 GPRESSURE: 1916000 -21.3777 -57.8638 -21.4785 -18.4145 123.192 212.841 24.1611 177.802 209.945 PRESSAVG: 1916000 8.54978 -13.4271 2.00972 -13.427 -3.11856 21.0023 2.00974 21.0023 -7.37829 GPRESSAVG: 1916000 8.25465 -12.9747 1.90066 -13.5296 -3.0695 21.04 2.24794 20.7144 -7.32602 TIMING: 1916000 CPU: 5218.31, 0.00258039/step Wall: 5218.31, 0.00258039/step, 2.21054 hours remaining, 210.332031 MB of memory in use. ENERGY: 1916000 598.3363 1817.7884 1732.7463 102.9279 -212563.7785 18348.5545 0.0000 0.0000 34484.1121 -155479.3131 299.0641 -189963.4252 -155391.5805 299.3312 70.9800 103.9198 560826.6886 -0.6490 -0.7136 LDB: ============= START OF LOAD BALANCING ============== 5222.34 LDB: ============== END OF LOAD BALANCING =============== 5222.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5222.34 LDB: ============= START OF LOAD BALANCING ============== 5222.6 LDB: Largest compute 5833 load 0.021078 is 17.7% of average load 0.119030 LDB: Average compute 0.001350 is 1.1% of average load 0.119030 LDB: TIME 5222.6 LOAD: AVG 0.11903 MAX 0.164242 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.969 MB LDB: TIME 5222.6 LOAD: AVG 0.11903 MAX 0.164242 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: TIME 5222.6 LOAD: AVG 0.11903 MAX 0.164242 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: ============== END OF LOAD BALANCING =============== 5222.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5222.61 PRESSURE: 1917000 56.413 6.18575 -4.87642 6.18549 -78.4076 -17.446 -4.87655 -17.4447 -75.1431 GPRESSURE: 1917000 115.068 31.8963 18.277 -14.0416 -36.1842 -60.8314 7.24422 -47.2846 -76.5969 PRESSAVG: 1917000 10.4438 12.4463 21.2726 12.4463 9.09586 1.08555 21.2726 1.08556 -6.28555 GPRESSAVG: 1917000 10.3879 11.9647 21.5755 12.5182 9.13007 0.909824 21.076 1.31869 -6.41461 TIMING: 1917000 CPU: 5220.89, 0.00258162/step Wall: 5220.89, 0.00258162/step, 2.21087 hours remaining, 209.621094 MB of memory in use. ENERGY: 1917000 627.1884 1776.9363 1730.0734 109.7642 -212504.6887 18312.9893 0.0000 0.0000 34201.6788 -155746.0583 296.6147 -189947.7371 -155654.9667 298.5240 -32.3792 0.7622 561132.6340 4.4180 4.3678 PRESSURE: 1918000 -19.7534 69.4946 59.5208 69.495 -133.16 108.749 59.5211 108.749 19.7843 GPRESSURE: 1918000 31.8853 76.5806 -18.2133 94.9191 -105.163 58.3457 109.765 167.478 25.7364 PRESSAVG: 1918000 10.048 -12.3675 -38.1714 -12.3675 16.4559 -3.38255 -38.1714 -3.38251 -34.1522 GPRESSAVG: 1918000 9.80208 -12.5787 -37.9663 -12.3619 16.2316 -2.97207 -38.4005 -2.93925 -33.8897 TIMING: 1918000 CPU: 5223.47, 0.00257384/step Wall: 5223.47, 0.00257384/step, 2.20349 hours remaining, 209.824219 MB of memory in use. ENERGY: 1918000 606.6378 1790.8061 1739.4599 104.4216 -212404.5544 18270.6712 0.0000 0.0000 34455.6848 -155436.8730 298.8176 -189892.5578 -155338.3343 298.3442 -44.3763 -15.8472 561210.5221 -2.5494 -2.6187 PRESSURE: 1919000 215.668 16.2104 78.1959 16.2109 -115.496 -77.7512 78.1961 -77.7522 -128.063 GPRESSURE: 1919000 232.283 59.7536 31.1927 -0.0147954 -65.0051 -33.871 132.501 -112.65 -94.6369 PRESSAVG: 1919000 14.1536 32.0911 6.64638 32.0912 -22.0024 7.88473 6.64639 7.88472 16.0868 GPRESSAVG: 1919000 14.349 32.3037 6.6812 32.1056 -21.8101 7.52654 6.49551 7.5981 15.9579 TIMING: 1919000 CPU: 5226.05, 0.00257905/step Wall: 5226.05, 0.00257905/step, 2.20724 hours remaining, 209.824219 MB of memory in use. ENERGY: 1919000 579.4147 1751.8508 1741.4613 101.2971 -212458.5215 18281.0760 0.0000 0.0000 34652.5608 -155350.8608 300.5250 -190003.4216 -155257.7217 298.8613 -9.2970 24.2137 561845.5220 2.7460 2.8323 PRESSURE: 1920000 -30.0364 129.164 -123.289 129.165 26.8667 -147.641 -123.289 -147.642 146.372 GPRESSURE: 1920000 7.33004 54.6782 -142.162 107.814 66.0685 -210.024 -189.732 -108.61 166.893 PRESSAVG: 1920000 15.5326 2.03602 -3.389 2.03602 -13.4344 2.57845 -3.389 2.57848 -3.0123 GPRESSAVG: 1920000 15.2989 1.8272 -3.65831 1.92426 -13.1439 2.77268 -3.04284 2.509 -3.11279 TIMING: 1920000 CPU: 5228.62, 0.00257432/step Wall: 5228.62, 0.00257432/step, 2.20247 hours remaining, 209.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1920000 604.7343 1781.9962 1755.5263 98.0531 -212594.0213 18366.1074 0.0000 0.0000 34506.2304 -155481.3736 299.2559 -189987.6039 -155387.7089 298.9958 47.7342 80.0971 560274.0884 -0.3047 -0.3193 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 ============== 5232.67 LDB: ============== END OF LOAD BALANCING =============== 5232.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5232.67 LDB: ============= START OF LOAD BALANCING ============== 5232.93 LDB: Largest compute 5833 load 0.020347 is 17.1% of average load 0.119093 LDB: Average compute 0.001347 is 1.1% of average load 0.119093 LDB: TIME 5232.93 LOAD: AVG 0.119093 MAX 0.160784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.887 MB LDB: TIME 5232.93 LOAD: AVG 0.119093 MAX 0.160784 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: TIME 5232.93 LOAD: AVG 0.119093 MAX 0.160784 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.887 MB LDB: ============== END OF LOAD BALANCING =============== 5232.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5232.94 PRESSURE: 1921000 -307.92 36.2875 10.3568 36.287 -272.894 9.47695 10.3576 9.47608 71.1773 GPRESSURE: 1921000 -205.682 60.9351 -84.8174 7.85436 -260.484 -11.3023 49.8743 32.4371 67.9143 PRESSAVG: 1921000 25.9058 23.5858 13.7996 23.5857 -20.2327 -20.0304 13.7996 -20.0304 -10.25 GPRESSAVG: 1921000 25.7931 24.0896 14.0611 23.1888 -20.0796 -19.7622 13.6015 -20.2615 -10.2463 TIMING: 1921000 CPU: 5231.22, 0.00259816/step Wall: 5231.22, 0.00259816/step, 2.22215 hours remaining, 208.339844 MB of memory in use. ENERGY: 1921000 593.3862 1783.2799 1742.2571 84.3102 -212200.3518 17932.8353 0.0000 0.0000 34580.9278 -155483.3554 299.9037 -190064.2831 -155388.8860 299.0073 -169.8789 -132.7508 562243.8238 -1.5257 -1.5110 PRESSURE: 1922000 -25.993 72.4024 -7.26415 72.4037 63.0415 -31.1762 -7.26452 -31.1781 -134.672 GPRESSURE: 1922000 18.7256 107.34 -110.908 70.2122 102.628 20.3437 55.4679 -70.3678 -115.511 PRESSAVG: 1922000 -6.2507 -10.1809 25.6583 -10.1808 6.25647 9.53403 25.6584 9.53406 5.60125 GPRESSAVG: 1922000 -6.31271 -10.0982 25.4039 -9.75044 6.11179 9.34152 25.949 9.91113 5.90316 TIMING: 1922000 CPU: 5233.78, 0.00256373/step Wall: 5233.78, 0.00256373/step, 2.19199 hours remaining, 208.542969 MB of memory in use. ENERGY: 1922000 632.1447 1754.7944 1737.8383 103.3573 -212433.8405 18429.8399 0.0000 0.0000 34449.1542 -155326.7117 298.7609 -189775.8659 -155239.2253 298.9920 -32.5411 1.9475 562388.2572 1.8690 1.9007 PRESSURE: 1923000 272.066 -73.1904 -53.5945 -73.1915 -119.477 -54.5806 -53.5939 -54.5802 41.1945 GPRESSURE: 1923000 316.283 -11.753 -65.2791 -118.839 -68.8578 17.2485 -37.2488 -88.0557 58.0493 PRESSAVG: 1923000 43.7636 4.54701 -27.6825 4.54702 -4.6664 11.309 -27.6825 11.309 -36.8295 GPRESSAVG: 1923000 43.8666 4.16732 -27.1659 4.73647 -4.4934 11.194 -28.3503 11.4484 -36.9912 TIMING: 1923000 CPU: 5236.36, 0.00257651/step Wall: 5236.36, 0.00257651/step, 2.2022 hours remaining, 208.542969 MB of memory in use. ENERGY: 1923000 580.0613 1758.1917 1708.9440 106.1235 -212809.7144 18593.4393 0.0000 0.0000 34442.9514 -155620.0033 298.7071 -190062.9547 -155522.4316 298.9492 64.5946 101.8247 561774.3151 0.7559 0.7940 PRESSURE: 1924000 -121.332 -83.6482 177.775 -83.6484 -230.657 165.926 177.775 165.927 -153.903 GPRESSURE: 1924000 -95.9225 -58.6229 140.385 -64.3185 -187.84 181.907 278.078 199.645 -125.202 PRESSAVG: 1924000 -16.6192 20.6994 23.612 20.6995 -22.8138 8.22556 23.612 8.22556 35.3324 GPRESSAVG: 1924000 -16.6526 21.1423 23.3173 20.2459 -22.6517 8.46983 23.6961 8.13468 35.0642 TIMING: 1924000 CPU: 5238.93, 0.00256761/step Wall: 5238.93, 0.00256761/step, 2.19388 hours remaining, 208.542969 MB of memory in use. ENERGY: 1924000 599.8262 1800.3622 1735.4000 100.7857 -212431.2696 18064.0363 0.0000 0.0000 34756.2715 -155374.5877 301.4244 -190130.8593 -155279.4185 298.6421 -168.6308 -136.3217 562542.0850 -1.3669 -1.4134 LDB: ============= START OF LOAD BALANCING ============== 5242.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5242.95 LDB: =============== DONE WITH MIGRATION ================ 5242.95 LDB: ============= START OF LOAD BALANCING ============== 5243.21 LDB: Largest compute 5842 load 0.019646 is 16.5% of average load 0.119061 LDB: Average compute 0.001345 is 1.1% of average load 0.119061 LDB: TIME 5243.22 LOAD: AVG 0.119061 MAX 0.170139 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.621 MB LDB: TIME 5243.22 LOAD: AVG 0.119061 MAX 0.170139 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.824 MB LDB: TIME 5243.22 LOAD: AVG 0.119061 MAX 0.170139 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5243.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5243.22 PRESSURE: 1925000 -171.311 73.9131 -88.3802 73.914 -139.9 29.0901 -88.379 29.0899 -90.6594 GPRESSURE: 1925000 -117.451 43.186 -160.769 42.6525 -104.2 100.355 6.30961 11.6199 -84.6938 PRESSAVG: 1925000 6.92538 -4.1068 -2.2833 -4.10677 8.19737 -35.23 -2.28332 -35.23 -26.1265 GPRESSAVG: 1925000 6.91661 -4.48397 -2.23627 -4.04816 8.01675 -35.0644 -2.18049 -35.3238 -25.9569 TIMING: 1925000 CPU: 5241.52, 0.00259159/step Wall: 5241.52, 0.00259159/step, 2.21365 hours remaining, 210.062500 MB of memory in use. ENERGY: 1925000 630.4323 1750.9660 1745.3063 105.6627 -212679.9649 18288.6070 0.0000 0.0000 34603.2550 -155555.7356 300.0974 -190158.9906 -155458.9766 299.3126 -133.9568 -102.1149 562617.0747 -3.6679 -3.6745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1925000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1925000 WRITING COORDINATES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 1925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1926000 -22.2972 -13.0919 -52.4465 -13.0899 -38.1658 -20.6113 -52.4458 -20.6107 -1.07741 GPRESSURE: 1926000 42.2594 -109.224 -56.9287 -51.4328 -30.7349 44.5057 -130.327 -75.7149 24.2226 PRESSAVG: 1926000 -4.60793 3.20243 10.7616 3.20246 12.7297 -22.1202 10.7616 -22.1202 2.95918 GPRESSAVG: 1926000 -4.60877 3.20312 10.2663 3.32466 12.7182 -22.2465 11.4283 -22.0862 3.08747 TIMING: 1926000 CPU: 5244.18, 0.00266214/step Wall: 5244.18, 0.00266214/step, 2.27318 hours remaining, 210.207031 MB of memory in use. ENERGY: 1926000 595.9541 1785.3998 1714.4343 105.9431 -212401.4658 18267.4157 0.0000 0.0000 34197.5662 -155734.7527 296.5790 -189932.3189 -155645.2590 298.3385 -20.5135 11.9157 562065.8336 3.6937 3.7323 PRESSURE: 1927000 27.6514 -62.4139 -1.52486 -62.4135 -112.792 30.5521 -1.52548 30.5514 -33.4467 GPRESSURE: 1927000 55.1923 -144.086 41.9758 -54.9881 -92.7847 60.4719 2.17982 22.7429 13.4918 PRESSAVG: 1927000 -14.3715 -4.32983 -2.16566 -4.32977 2.919 -2.38513 -2.16563 -2.3851 19.033 GPRESSAVG: 1927000 -14.3259 -4.26924 -1.41737 -3.96637 3.01897 -2.59051 -2.51952 -2.21083 19.2145 TIMING: 1927000 CPU: 5246.75, 0.00257357/step Wall: 5246.75, 0.00257357/step, 2.19682 hours remaining, 210.207031 MB of memory in use. ENERGY: 1927000 617.6686 1801.8078 1742.4814 105.7236 -212679.2592 18302.4123 0.0000 0.0000 34527.2563 -155581.9091 299.4383 -190109.1654 -155485.9100 297.9633 -39.5290 -8.0336 561602.4910 2.5268 2.6358 PRESSURE: 1928000 -174.749 -32.3169 64.1087 -32.3168 232.701 -93.9438 64.11 -93.9428 -7.53159 GPRESSURE: 1928000 -104.277 -100.755 93.911 6.84483 250.595 13.2136 150.233 -145.026 8.75398 PRESSAVG: 1928000 -7.77778 -2.21905 14.1225 -2.21909 15.5782 -4.05354 14.1226 -4.05349 0.681456 GPRESSAVG: 1928000 -7.54076 -2.17065 13.5476 -2.83731 15.4751 -4.18784 14.4599 -4.19273 0.649555 TIMING: 1928000 CPU: 5249.34, 0.00258221/step Wall: 5249.34, 0.00258221/step, 2.20348 hours remaining, 210.207031 MB of memory in use. ENERGY: 1928000 567.6249 1720.4017 1750.0296 89.3815 -212187.1374 18258.7939 0.0000 0.0000 34347.9139 -155452.9920 297.8829 -189800.9058 -155362.8420 298.6225 16.8069 51.6907 563063.2634 2.8273 2.8613 LDB: ============= START OF LOAD BALANCING ============== 5253.37 LDB: ============== END OF LOAD BALANCING =============== 5253.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5253.37 LDB: ============= START OF LOAD BALANCING ============== 5253.63 LDB: Largest compute 5833 load 0.020469 is 17.2% of average load 0.119095 LDB: Average compute 0.001347 is 1.1% of average load 0.119095 LDB: TIME 5253.63 LOAD: AVG 0.119095 MAX 0.164679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.68 MB LDB: TIME 5253.63 LOAD: AVG 0.119095 MAX 0.164679 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.883 MB LDB: TIME 5253.63 LOAD: AVG 0.119095 MAX 0.164679 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.883 MB LDB: ============== END OF LOAD BALANCING =============== 5253.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5253.64 PRESSURE: 1929000 71.4656 -144.312 -79.1407 -144.312 77.262 -1.36614 -79.1404 -1.36681 53.902 GPRESSURE: 1929000 117.479 -210.015 -127.189 -24.6844 87.2419 -59.5826 -179.417 47.3024 99.7829 PRESSAVG: 1929000 6.51809 31.6367 7.11251 31.6366 -15.6617 10.1771 7.11252 10.1771 -3.50316 GPRESSAVG: 1929000 6.35527 31.6842 7.21838 32.1597 -15.5685 10.3316 6.98895 10.55 -3.41286 TIMING: 1929000 CPU: 5251.93, 0.00259673/step Wall: 5251.93, 0.00259673/step, 2.21515 hours remaining, 209.304688 MB of memory in use. ENERGY: 1929000 623.9131 1748.2463 1728.3567 105.6071 -212326.5192 18199.5864 0.0000 0.0000 34578.0006 -155342.8090 299.8784 -189920.8096 -155250.8000 299.0405 67.5432 101.5012 560250.9490 -4.2156 -4.2087 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1930000 WRITING COORDINATES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1930000 44.0537 127.991 -36.8957 127.991 -193.439 -36.4772 -36.8971 -36.4782 40.8952 GPRESSURE: 1930000 104.855 75.7043 -4.79565 155.618 -79.2246 -96.0065 -29.5492 7.91843 -20.8759 PRESSAVG: 1930000 -0.310681 -1.02318 -32.3423 -1.02316 5.49262 -19.1469 -32.3423 -19.1469 5.98539 GPRESSAVG: 1930000 -0.160512 -1.11697 -32.5663 -1.28302 5.56591 -18.8596 -32.481 -19.4325 5.92196 TIMING: 1930000 CPU: 5254.52, 0.00259201/step Wall: 5254.52, 0.00259201/step, 2.21041 hours remaining, 209.429688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1930000 531.3695 1782.8139 1710.2022 96.6930 -212313.8275 18194.5242 0.0000 0.0000 34419.8920 -155578.3325 298.5072 -189998.2246 -155482.9934 298.4338 -36.1634 1.5848 562081.8269 3.7224 3.7758 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1930000 WRITING VELOCITIES TO RESTART FILE AT STEP 1930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1931000 114.505 -76.1488 -100.304 -76.15 201.17 143.534 -100.303 143.535 -64.0022 GPRESSURE: 1931000 92.3455 35.2848 -61.7218 -50.5348 227.669 190.279 -84.4308 125.378 31.8837 PRESSAVG: 1931000 -3.61065 -24.4217 -14.8823 -24.4217 -29.3554 -9.10916 -14.8824 -9.10914 46.1235 GPRESSAVG: 1931000 -3.70852 -24.2156 -15.072 -24.3852 -29.307 -9.23235 -14.4911 -9.11734 46.1743 TIMING: 1931000 CPU: 5257.12, 0.00259858/step Wall: 5257.12, 0.00259858/step, 2.21529 hours remaining, 209.429688 MB of memory in use. ENERGY: 1931000 604.7539 1718.7289 1734.8351 107.2820 -212725.0231 18639.1761 0.0000 0.0000 34420.8168 -155499.4302 298.5152 -189920.2470 -155406.0168 298.0211 83.8911 117.2994 563041.3233 4.3858 4.3863 PRESSURE: 1932000 -175.87 -103.132 66.7222 -103.132 -368.121 -78.8284 66.7219 -78.8282 -221.496 GPRESSURE: 1932000 -106.32 -187.36 175.784 -135.274 -359.242 22.395 -13.0535 -111.751 -200.842 PRESSAVG: 1932000 38.048 -8.76928 8.69385 -8.76924 -0.342823 2.34494 8.69387 2.34497 -17.486 GPRESSAVG: 1932000 38.2211 -8.78269 9.0051 -9.1524 -0.601778 2.72701 8.2513 2.33678 -17.4397 TIMING: 1932000 CPU: 5259.7, 0.00257607/step Wall: 5259.7, 0.00257607/step, 2.19538 hours remaining, 209.429688 MB of memory in use. ENERGY: 1932000 629.7942 1740.5507 1732.0300 93.7034 -212100.7246 17727.2635 0.0000 0.0000 34692.8809 -155484.5019 300.8747 -190177.3828 -155390.0753 299.1305 -255.1624 -222.1349 561717.4038 6.7397 6.7265 LDB: ============= START OF LOAD BALANCING ============== 5263.73 LDB: ============== END OF LOAD BALANCING =============== 5263.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5263.73 LDB: ============= START OF LOAD BALANCING ============== 5263.99 LDB: Largest compute 5842 load 0.020716 is 17.4% of average load 0.119036 LDB: Average compute 0.001347 is 1.1% of average load 0.119036 LDB: TIME 5263.99 LOAD: AVG 0.119036 MAX 0.166505 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.367 MB LDB: TIME 5263.99 LOAD: AVG 0.119036 MAX 0.166505 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: TIME 5263.99 LOAD: AVG 0.119036 MAX 0.166505 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: ============== END OF LOAD BALANCING =============== 5263.99 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 PRESSURE: 1933000 128.402 -6.76965 89.2113 -6.76908 -116.598 -130.248 89.2109 -130.248 28.971 GPRESSURE: 1933000 176.169 -83.7868 36.1427 -10.7372 -104.196 -48.3684 97.3979 -68.878 66.2425 PRESSAVG: 1933000 27.4628 -0.250641 -17.2021 -0.250637 -44.3843 -0.901757 -17.2021 -0.901739 8.08021 GPRESSAVG: 1933000 27.5945 -0.719709 -17.3695 0.436841 -44.3709 -1.11754 -16.9634 -0.964732 8.11422 TIMING: 1933000 CPU: 5262.29, 0.00258904/step Wall: 5262.29, 0.00258904/step, 2.20572 hours remaining, 208.585938 MB of memory in use. ENERGY: 1933000 602.7756 1772.8118 1732.8542 94.4651 -212926.8265 18445.6767 0.0000 0.0000 34352.2578 -155925.9854 297.9206 -190278.2433 -155829.8351 298.3718 13.5916 46.0720 561176.6427 -2.9471 -2.8874 PRESSURE: 1934000 -46.1932 -129.771 -15.3223 -129.771 -180.061 65.5853 -15.3225 65.5841 -37.4779 GPRESSURE: 1934000 -14.0231 -167.235 -69.2943 -88.9299 -147.643 107.642 2.66497 121.191 -16.0542 PRESSAVG: 1934000 -22.2946 15.7458 -13.3755 15.7458 -36.9027 20.6083 -13.3755 20.6083 58.8784 GPRESSAVG: 1934000 -22.2985 16.1191 -13.445 15.5781 -36.7795 20.9548 -13.6534 20.545 58.8751 TIMING: 1934000 CPU: 5264.87, 0.00258533/step Wall: 5264.87, 0.00258533/step, 2.20184 hours remaining, 208.597656 MB of memory in use. ENERGY: 1934000 618.7527 1830.1032 1715.4596 98.3998 -212615.6898 18239.9520 0.0000 0.0000 34438.7408 -155674.2818 298.6706 -190113.0226 -155578.9587 297.5338 -87.9107 -59.2400 561418.7736 -0.1063 -0.0676 PRESSURE: 1935000 -309.004 9.73286 -18.6553 9.73092 242.268 119.053 -18.6538 119.053 -33.1905 GPRESSURE: 1935000 -283.312 78.714 58.5626 -28.4367 238.021 206.968 -10.6346 103.044 35.1965 PRESSAVG: 1935000 -16.7041 0.957856 4.81466 0.957851 28.8632 13.5179 4.81467 13.5178 -4.76968 GPRESSAVG: 1935000 -16.9317 1.00714 4.99437 0.979681 28.9644 13.4646 4.56793 13.3187 -4.52018 TIMING: 1935000 CPU: 5267.46, 0.00258362/step Wall: 5267.46, 0.00258362/step, 2.19967 hours remaining, 208.597656 MB of memory in use. ENERGY: 1935000 601.1309 1829.4770 1755.2219 107.5753 -212512.3580 18265.8183 0.0000 0.0000 34544.3062 -155408.8284 299.5861 -189953.1346 -155313.4350 298.7702 -33.3088 -3.3647 560641.1157 2.4632 2.5042 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1935000 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: 1936000 245.497 -10.1185 101.319 -10.1186 -144.737 -108.132 101.318 -108.133 420.944 GPRESSURE: 1936000 367.954 27.8371 42.5524 -48.1851 -93.3087 -73.5037 64.3287 -80.0116 345.106 PRESSAVG: 1936000 -14.8178 -2.35445 12.5859 -2.35444 29.7432 21.0272 12.5859 21.0272 -10.6201 GPRESSAVG: 1936000 -14.7183 -3.04059 12.8019 -2.36787 29.9113 20.8173 12.5403 21.1403 -10.8816 TIMING: 1936000 CPU: 5270.05, 0.00258951/step Wall: 5270.05, 0.00258951/step, 2.20396 hours remaining, 208.722656 MB of memory in use. ENERGY: 1936000 588.0764 1830.6544 1716.8227 103.6019 -212861.4156 18591.6165 0.0000 0.0000 34413.4310 -155617.2127 298.4511 -190030.6437 -155526.6234 298.8825 173.9014 206.5837 561073.4361 1.4351 1.4371 LDB: ============= START OF LOAD BALANCING ============== 5274.08 LDB: ============== END OF LOAD BALANCING =============== 5274.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5274.08 LDB: ============= START OF LOAD BALANCING ============== 5274.34 LDB: Largest compute 5842 load 0.019774 is 16.6% of average load 0.118972 LDB: Average compute 0.001345 is 1.1% of average load 0.118972 LDB: TIME 5274.34 LOAD: AVG 0.118972 MAX 0.16652 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 5274.34 LOAD: AVG 0.118972 MAX 0.16652 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: TIME 5274.34 LOAD: AVG 0.118972 MAX 0.16652 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5274.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5274.35 PRESSURE: 1937000 -266.155 34.8513 93.6634 34.8516 69.3449 -68.8834 93.6621 -68.8837 -114.162 GPRESSURE: 1937000 -179.242 55.6985 99.3453 7.08118 59.1585 -104.12 88.7019 12.2678 -80.3849 PRESSAVG: 1937000 3.34962 1.4926 18.8301 1.49263 -42.5244 9.49047 18.8301 9.49057 34.9131 GPRESSAVG: 1937000 3.32382 1.8483 18.5354 1.08861 -42.6634 9.46927 19.0287 9.62675 34.8064 TIMING: 1937000 CPU: 5272.63, 0.00258621/step Wall: 5272.63, 0.00258621/step, 2.20044 hours remaining, 208.656250 MB of memory in use. ENERGY: 1937000 593.7126 1744.5215 1734.7437 101.6388 -212497.6130 18287.7997 0.0000 0.0000 34413.8638 -155621.3330 298.4549 -190035.1968 -155528.5935 297.8599 -103.6571 -66.8229 561546.2754 -1.4205 -1.5110 PRESSURE: 1938000 26.355 162.585 -2.26324 162.585 102.959 -126.319 -2.26216 -126.32 -151.802 GPRESSURE: 1938000 14.8408 155.912 -27.3017 70.788 161.219 -134.163 61.7265 -115.329 -83.7023 PRESSAVG: 1938000 2.97246 -11.5012 -0.395589 -11.5012 -7.79735 23.855 -0.395592 23.8549 19.5273 GPRESSAVG: 1938000 2.87105 -11.9033 -0.0946466 -11.2318 -7.69959 23.6861 -0.328214 23.4985 19.7625 TIMING: 1938000 CPU: 5275.21, 0.00258048/step Wall: 5275.21, 0.00258048/step, 2.19484 hours remaining, 208.726562 MB of memory in use. ENERGY: 1938000 602.5290 1773.8670 1732.8038 103.0225 -212373.1338 18484.2091 0.0000 0.0000 34433.2116 -155243.4907 298.6227 -189676.7023 -155148.6388 299.2707 -7.4960 30.7859 563457.9058 4.9008 4.9780 PRESSURE: 1939000 -298.456 70.0468 53.8352 70.0466 111.406 73.4442 53.8351 73.4454 -208.81 GPRESSURE: 1939000 -244.348 19.1397 89.9404 54.2908 140.618 109.603 31.5681 115.191 -192.356 PRESSAVG: 1939000 -9.62517 10.6862 21.8853 10.6862 -17.6565 -1.7631 21.8853 -1.76308 6.96353 GPRESSAVG: 1939000 -9.65178 10.7784 21.7918 10.7261 -17.7787 -1.03796 21.6829 -2.05666 7.07541 TIMING: 1939000 CPU: 5277.8, 0.00258247/step Wall: 5277.8, 0.00258247/step, 2.19581 hours remaining, 208.726562 MB of memory in use. ENERGY: 1939000 608.0359 1754.0743 1760.1697 103.9638 -212097.2585 18247.3258 0.0000 0.0000 34388.7744 -155234.9146 298.2373 -189623.6890 -155135.1452 300.0374 -131.9530 -98.6956 563410.1013 -6.7727 -6.7850 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1940000 WRITING COORDINATES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1940000 68.8653 138.373 -43.3628 138.372 161.955 108.036 -43.3629 108.036 230.476 GPRESSURE: 1940000 113.261 135.73 -56.7729 139.248 186.454 66.6398 -29.5881 145.055 254.486 PRESSAVG: 1940000 9.1375 -4.52356 17.9277 -4.52358 15.2091 29.4475 17.9278 29.4474 -16.5586 GPRESSAVG: 1940000 9.00063 -4.45325 17.6251 -4.56598 15.273 29.0836 17.9104 29.4576 -16.3509 TIMING: 1940000 CPU: 5281.2, 0.00339928/step Wall: 5281.2, 0.00339928/step, 2.88939 hours remaining, 208.726562 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: 1940000 614.3648 1820.8101 1718.8573 98.9535 -212380.3802 18440.8934 0.0000 0.0000 34423.4774 -155263.0236 298.5382 -189686.5010 -155174.0492 300.0066 153.7654 184.7335 561632.6114 2.5960 2.6409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1940000 WRITING VELOCITIES TO RESTART FILE AT STEP 1940000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5287.78 LDB: ============== END OF LOAD BALANCING =============== 5287.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5287.78 LDB: ============= START OF LOAD BALANCING ============== 5288.04 LDB: Largest compute 5842 load 0.020978 is 17.6% of average load 0.118993 LDB: Average compute 0.001352 is 1.1% of average load 0.118993 LDB: TIME 5288.04 LOAD: AVG 0.118993 MAX 0.163875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.965 MB LDB: TIME 5288.04 LOAD: AVG 0.118993 MAX 0.163875 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: TIME 5288.04 LOAD: AVG 0.118993 MAX 0.163875 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.039 MB LDB: ============== END OF LOAD BALANCING =============== 5288.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5288.05 PRESSURE: 1941000 -276.783 27.0962 154.611 27.0968 165.879 27.763 154.611 27.7644 -119.469 GPRESSURE: 1941000 -189.225 9.26167 107.275 119.082 179.166 27.8101 138.205 85.8695 -123.276 PRESSAVG: 1941000 1.16334 12.5947 -5.34908 12.5948 5.32598 -21.2766 -5.34908 -21.2767 13.8737 GPRESSAVG: 1941000 1.05598 12.5341 -5.31253 12.6537 5.42008 -21.4519 -4.86678 -21.3646 14.0127 TIMING: 1941000 CPU: 5286.35, 0.00515359/step Wall: 5286.35, 0.00515359/step, 4.37912 hours remaining, 209.878906 MB of memory in use. ENERGY: 1941000 619.1508 1805.0965 1731.7354 102.0803 -211953.9699 18061.2753 0.0000 0.0000 34403.5014 -155231.1302 298.3650 -189634.6316 -155146.2104 299.5134 -76.7907 -44.4451 562573.6341 6.7877 6.8296 PRESSURE: 1942000 139.938 -60.5229 30.2342 -60.5233 186.443 -36.7289 30.2341 -36.7287 67.4242 GPRESSURE: 1942000 190.103 2.11436 57.8697 -158.304 219.064 -75.0878 90.3084 -133.129 79.3871 PRESSAVG: 1942000 -11.483 -6.06758 10.0675 -6.06756 38.6321 -10.4475 10.0675 -10.4475 -7.96401 GPRESSAVG: 1942000 -11.2903 -5.51241 10.0851 -6.5237 38.6317 -10.5868 9.8536 -10.3835 -8.11559 TIMING: 1942000 CPU: 5288.92, 0.00257495/step Wall: 5288.92, 0.00257495/step, 2.18728 hours remaining, 210.082031 MB of memory in use. ENERGY: 1942000 572.1657 1824.7059 1762.0823 102.0874 -212686.5493 18460.1557 0.0000 0.0000 34366.2196 -155599.1327 298.0417 -189965.3523 -155501.9692 299.3505 131.2685 162.8515 562130.3243 6.3950 6.4086 PRESSURE: 1943000 23.4137 14.4481 -18.2709 14.4489 114.991 262.938 -18.2711 262.939 -230.322 GPRESSURE: 1943000 58.8671 112.829 -85.3563 35.8697 125.691 259.979 68.3454 138.49 -179.547 PRESSAVG: 1943000 5.46194 -31.2898 33.9935 -31.2898 9.8029 -28.1155 33.9935 -28.1155 -14.7944 GPRESSAVG: 1943000 5.16516 -31.6343 34.0749 -31.076 9.7376 -28.2729 33.6693 -27.8809 -14.5965 TIMING: 1943000 CPU: 5291.5, 0.00257779/step Wall: 5291.5, 0.00257779/step, 2.18897 hours remaining, 210.082031 MB of memory in use. ENERGY: 1943000 599.9951 1793.1834 1775.5690 102.4570 -212817.0982 18458.6644 0.0000 0.0000 34706.5034 -155380.7258 300.9928 -190087.2293 -155281.0047 299.1213 -30.6391 1.6705 562977.5156 0.1568 0.1021 PRESSURE: 1944000 78.9423 135.621 -119.595 135.62 -324.978 -16.9945 -119.596 -16.995 -90.7501 GPRESSURE: 1944000 127.208 158.462 -129.315 118.161 -269.204 39.486 -69.2653 -16.2138 -88.0585 PRESSAVG: 1944000 44.8782 11.8731 0.902553 11.8731 -24.912 -10.7171 0.902585 -10.7172 -0.565926 GPRESSAVG: 1944000 45.0049 11.8559 0.930005 11.8435 -25.2556 -10.6333 0.972826 -10.5438 -0.443856 TIMING: 1944000 CPU: 5294.08, 0.00257617/step Wall: 5294.08, 0.00257617/step, 2.18688 hours remaining, 210.082031 MB of memory in use. ENERGY: 1944000 647.2813 1803.4236 1750.4086 101.9850 -212559.5132 18206.3222 0.0000 0.0000 34318.8498 -155731.2428 297.6309 -190050.0926 -155642.2412 298.8593 -112.2618 -76.6847 560313.5305 6.4668 6.4352 LDB: ============= START OF LOAD BALANCING ============== 5298.11 LDB: ============== END OF LOAD BALANCING =============== 5298.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5298.11 LDB: ============= START OF LOAD BALANCING ============== 5298.37 LDB: Largest compute 5842 load 0.021050 is 17.7% of average load 0.118904 LDB: Average compute 0.001351 is 1.1% of average load 0.118904 LDB: TIME 5298.37 LOAD: AVG 0.118904 MAX 0.164399 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.391 MB LDB: TIME 5298.37 LOAD: AVG 0.118904 MAX 0.164399 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: TIME 5298.37 LOAD: AVG 0.118904 MAX 0.164399 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5298.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5298.38 PRESSURE: 1945000 10.8288 54.0432 -126.087 54.0438 381.907 141.849 -126.087 141.85 213.507 GPRESSURE: 1945000 31.7472 41.5003 -86.8384 65.8235 455.587 149.345 -164.075 88.8267 238.486 PRESSAVG: 1945000 -29.1899 -0.599763 1.36344 -0.599753 19.968 6.90148 1.36344 6.90153 -0.0368885 GPRESSAVG: 1945000 -29.6248 -0.547678 1.40309 -0.518869 20.1142 6.52041 1.32511 6.99785 0.106653 TIMING: 1945000 CPU: 5296.66, 0.00258601/step Wall: 5296.66, 0.00258601/step, 2.19451 hours remaining, 210.066406 MB of memory in use. ENERGY: 1945000 573.9717 1760.2722 1777.5250 112.9500 -213208.5021 18702.7926 0.0000 0.0000 34634.2083 -155646.7824 300.3658 -190280.9907 -155549.6537 298.4487 202.0808 241.9400 559421.2153 -3.0863 -3.1347 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1945000 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: 1946000 167.261 137.14 110.879 137.141 48.684 18.7974 110.878 18.7964 182.055 GPRESSURE: 1946000 223.858 126.923 98.7988 48.0471 24.9466 -39.4804 132.631 65.8143 248.044 PRESSAVG: 1946000 4.81567 -20.4172 -9.74823 -20.4172 -18.6899 1.51922 -9.74827 1.51925 22.0991 GPRESSAVG: 1946000 5.08475 -20.0224 -9.89278 -20.2867 -18.5732 2.13293 -9.77768 1.19901 21.8676 TIMING: 1946000 CPU: 5299.25, 0.00258724/step Wall: 5299.25, 0.00258724/step, 2.19485 hours remaining, 210.394531 MB of memory in use. ENERGY: 1946000 570.8518 1766.9659 1745.4522 103.0014 -212525.3246 18386.9681 0.0000 0.0000 34556.5464 -155395.5388 299.6923 -189952.0852 -155296.4765 299.6233 132.6666 165.6160 561052.4488 2.7416 2.7930 PRESSURE: 1947000 -77.031 -115.24 -22.8444 -115.241 -180.373 -43.2038 -22.8441 -43.2034 -30.6697 GPRESSURE: 1947000 -94.7363 -126.888 24.9421 -132.592 -95.4314 -63.6851 -85.8069 -81.8027 -12.1066 PRESSAVG: 1947000 -4.73968 -34.8601 8.39806 -34.86 21.59 7.04232 8.39808 7.04231 0.953519 GPRESSAVG: 1947000 -4.78295 -35.2035 8.1502 -34.6354 21.4951 6.94861 8.53665 7.09291 1.16243 TIMING: 1947000 CPU: 5301.82, 0.00256811/step Wall: 5301.82, 0.00256811/step, 2.1779 hours remaining, 210.394531 MB of memory in use. ENERGY: 1947000 624.9386 1784.7631 1752.0038 106.4719 -212226.6577 18183.2934 0.0000 0.0000 34524.6230 -155250.5638 299.4154 -189775.1869 -155160.5167 299.5214 -96.0245 -67.4248 562908.1030 5.9346 5.9582 PRESSURE: 1948000 -254.016 -55.4389 -43.4608 -55.4385 -99.8211 -31.8627 -43.4612 -31.8625 0.869483 GPRESSURE: 1948000 -188.329 -142.005 -11.2626 0.847116 -72.8289 -5.38715 -80.2653 -27.5197 12.2612 PRESSAVG: 1948000 -20.4846 -45.4691 0.639373 -45.4692 40.6347 17.0984 0.639359 17.0984 -18.4341 GPRESSAVG: 1948000 -20.4047 -45.2758 0.927209 -45.6419 40.3982 17.4383 0.3376 16.804 -18.7469 TIMING: 1948000 CPU: 5304.39, 0.002575/step Wall: 5304.39, 0.002575/step, 2.18303 hours remaining, 210.394531 MB of memory in use. ENERGY: 1948000 585.5059 1832.9462 1770.9838 97.6033 -212353.9973 18230.3322 0.0000 0.0000 34641.4774 -155195.1486 300.4289 -189836.6259 -155098.1702 300.1801 -117.6559 -82.9656 562606.7474 0.5720 0.4155 LDB: ============= START OF LOAD BALANCING ============== 5308.42 LDB: ============== END OF LOAD BALANCING =============== 5308.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5308.42 LDB: ============= START OF LOAD BALANCING ============== 5308.68 LDB: Largest compute 5842 load 0.020733 is 17.4% of average load 0.119118 LDB: Average compute 0.001350 is 1.1% of average load 0.119118 LDB: TIME 5308.68 LOAD: AVG 0.119118 MAX 0.167379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.609 MB LDB: TIME 5308.68 LOAD: AVG 0.119118 MAX 0.167379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: TIME 5308.68 LOAD: AVG 0.119118 MAX 0.167379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.812 MB LDB: ============== END OF LOAD BALANCING =============== 5308.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5308.69 PRESSURE: 1949000 -133.735 48.3379 -227.239 48.3369 -64.0799 208.831 -227.239 208.831 -176.632 GPRESSURE: 1949000 -65.9933 58.8132 -236.504 51.4243 -49.5359 164.002 -216.992 164.804 -170.21 PRESSAVG: 1949000 -6.69866 37.8 -5.83051 37.8 -13.3324 6.31399 -5.8305 6.31394 12.6368 GPRESSAVG: 1949000 -6.96008 37.6213 -5.86269 37.8277 -13.1514 5.63565 -5.57222 6.98799 12.649 TIMING: 1949000 CPU: 5306.98, 0.00258442/step Wall: 5306.98, 0.00258442/step, 2.1903 hours remaining, 209.167969 MB of memory in use. ENERGY: 1949000 606.7279 1772.3018 1757.7551 99.7693 -212063.3759 17984.9648 0.0000 0.0000 34584.7771 -155257.0799 299.9371 -189841.8571 -155166.6035 299.6760 -124.8155 -95.2464 562370.7467 -2.4648 -2.4875 PRESSURE: 1950000 -112.025 -64.8666 -102.312 -64.8662 -199.578 32.1296 -102.312 32.1297 -46.0103 GPRESSURE: 1950000 -78.3871 -65.2689 -111.988 -0.439607 -192.705 53.8344 -153.134 -35.3962 11.072 PRESSAVG: 1950000 50.3 -24.242 -9.35442 -24.242 -12.5699 -2.56211 -9.35441 -2.56211 -30.1651 GPRESSAVG: 1950000 50.2188 -24.1884 -8.96067 -23.6161 -12.6257 -2.17478 -9.64656 -2.73916 -29.9194 TIMING: 1950000 CPU: 5309.57, 0.00258675/step Wall: 5309.57, 0.00258675/step, 2.19155 hours remaining, 209.371094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1950000 603.0498 1830.7477 1715.0930 91.3826 -212105.0527 18117.1841 0.0000 0.0000 34437.8805 -155309.7150 298.6632 -189747.5955 -155216.7749 299.9281 -119.2046 -86.6734 562069.0282 2.5216 2.5579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1950000 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: 1951000 288.127 8.12162 40.1504 8.12115 187.227 -17.9149 40.1505 -17.9149 -13.7374 GPRESSURE: 1951000 288.45 -1.90308 98.8484 5.75719 223.443 -20.846 -29.1564 -26.5392 58.8342 PRESSAVG: 1951000 32.0177 -6.20504 -11.6206 -6.20505 -1.4872 -1.34397 -11.6206 -1.34398 -33.4173 GPRESSAVG: 1951000 31.694 -6.23313 -11.9153 -6.85762 -1.30495 -1.69578 -11.6753 -0.843385 -33.4147 TIMING: 1951000 CPU: 5312.16, 0.00259499/step Wall: 5312.16, 0.00259499/step, 2.19782 hours remaining, 209.371094 MB of memory in use. ENERGY: 1951000 617.4497 1742.7825 1730.5786 100.7422 -212728.1939 18521.1024 0.0000 0.0000 34468.2309 -155547.3075 298.9264 -190015.5385 -155457.8647 299.2580 153.8721 190.2425 560335.8704 -0.9623 -1.0086 PRESSURE: 1952000 -64.0446 116.229 211.103 116.23 -165.826 14.6319 211.103 14.6313 67.6586 GPRESSURE: 1952000 -95.2041 166.058 185.407 122.279 -68.4469 43.2423 218.931 -10.3034 91.864 PRESSAVG: 1952000 -22.8836 1.17857 15.6533 1.17863 -4.94521 33.3841 15.6533 33.384 22.5017 GPRESSAVG: 1952000 -22.7517 0.74813 15.3953 1.56062 -5.11797 33.6844 15.9859 33.0154 22.6094 TIMING: 1952000 CPU: 5314.73, 0.0025736/step Wall: 5314.73, 0.0025736/step, 2.17898 hours remaining, 209.371094 MB of memory in use. ENERGY: 1952000 600.6277 1850.0547 1744.6958 105.4772 -212327.4565 18245.2354 0.0000 0.0000 34567.5445 -155213.8212 299.7877 -189781.3657 -155134.1391 298.9754 -54.0705 -23.9290 563137.5900 -1.7757 -1.7534 LDB: ============= START OF LOAD BALANCING ============== 5318.76 LDB: ============== END OF LOAD BALANCING =============== 5318.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5318.77 LDB: ============= START OF LOAD BALANCING ============== 5319.02 LDB: Largest compute 5842 load 0.022005 is 18.5% of average load 0.119084 LDB: Average compute 0.001347 is 1.1% of average load 0.119084 LDB: TIME 5319.03 LOAD: AVG 0.119084 MAX 0.165982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.598 MB LDB: TIME 5319.03 LOAD: AVG 0.119084 MAX 0.165982 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: TIME 5319.03 LOAD: AVG 0.119084 MAX 0.165982 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.797 MB LDB: ============== END OF LOAD BALANCING =============== 5319.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5319.04 PRESSURE: 1953000 -179.707 91.7681 -4.19328 91.7694 -76.8847 222.825 -4.19455 222.826 28.5426 GPRESSURE: 1953000 -152.041 69.2777 70.8817 55.3122 -57.2822 177.402 13.7682 275.169 99.3369 PRESSAVG: 1953000 -1.25311 3.51527 25.8152 3.51528 19.3738 13.8411 25.8152 13.8411 -2.87897 GPRESSAVG: 1953000 -1.35198 3.32483 26.2365 3.95084 19.6761 13.9046 25.4688 13.8489 -2.81261 TIMING: 1953000 CPU: 5317.33, 0.00259535/step Wall: 5317.33, 0.00259535/step, 2.19667 hours remaining, 208.906250 MB of memory in use. ENERGY: 1953000 598.7114 1788.6918 1767.9090 105.1399 -212122.0780 18303.0562 0.0000 0.0000 34263.3204 -155295.2492 297.1493 -189558.5697 -155208.3628 299.4544 -76.0164 -36.6622 563476.7902 5.0806 5.1705 PRESSURE: 1954000 200.872 43.1631 -202.218 43.1642 219.781 -110.673 -202.218 -110.674 -11.982 GPRESSURE: 1954000 165.853 35.5231 -282.022 -48.5183 284.34 -119.237 -173.465 -126.598 59.424 PRESSAVG: 1954000 -22.7855 5.88638 -38.0427 5.88642 -2.75158 5.54499 -38.0427 5.54498 37.8928 GPRESSAVG: 1954000 -22.613 6.59901 -38.1454 5.46898 -2.79223 5.23377 -38.0678 5.56155 37.6659 TIMING: 1954000 CPU: 5319.9, 0.00257342/step Wall: 5319.9, 0.00257342/step, 2.1774 hours remaining, 209.109375 MB of memory in use. ENERGY: 1954000 597.6238 1777.0012 1722.9440 103.1745 -212710.1978 18601.1429 0.0000 0.0000 34532.3283 -155375.9831 299.4823 -189908.3114 -155278.0265 298.8498 136.2238 169.8723 562709.8749 4.1186 4.0869 PRESSURE: 1955000 -292.512 145.478 -109.132 145.478 87.499 -105.722 -109.133 -105.722 -236.464 GPRESSURE: 1955000 -255.885 101.622 -96.3215 168.132 89.5639 -14.4483 -143.996 -154.794 -165.286 PRESSAVG: 1955000 7.48336 9.51013 -7.53518 9.51009 -14.8828 -31.473 -7.53517 -31.473 -0.235877 GPRESSAVG: 1955000 7.65676 9.21514 -7.66785 9.56514 -14.8255 -30.9064 -7.42696 -32.0336 -0.203777 TIMING: 1955000 CPU: 5322.47, 0.00257042/step Wall: 5322.47, 0.00257042/step, 2.17414 hours remaining, 209.109375 MB of memory in use. ENERGY: 1955000 604.8343 1770.0455 1729.6043 102.0672 -212441.6113 18244.1157 0.0000 0.0000 34402.4275 -155588.5168 298.3557 -189990.9443 -155502.1872 299.1062 -147.1588 -110.5358 562944.1158 -2.5451 -2.4575 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1955000 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: 1956000 -64.2211 -44.3782 -35.8757 -44.3784 191.39 -97.2326 -35.8767 -97.2324 18.9872 GPRESSURE: 1956000 -27.7751 -31.2563 -7.25704 -9.15819 150.551 -100.504 -18.7304 -96.7715 121.305 PRESSAVG: 1956000 4.57285 -9.79047 -22.2787 -9.7905 7.20568 -11.4343 -22.2787 -11.4342 -10.779 GPRESSAVG: 1956000 4.42918 -9.85078 -21.9537 -10.2147 7.36452 -11.7865 -22.3156 -11.014 -10.7503 TIMING: 1956000 CPU: 5325.11, 0.00264039/step Wall: 5325.11, 0.00264039/step, 2.23259 hours remaining, 209.109375 MB of memory in use. ENERGY: 1956000 586.1486 1787.5559 1729.4991 108.1345 -212722.9300 18411.3843 0.0000 0.0000 34524.3901 -155575.8177 299.4134 -190100.2078 -155485.5165 298.5872 48.7187 81.3602 559991.8067 0.3332 0.3478 LDB: ============= START OF LOAD BALANCING ============== 5329.15 LDB: ============== END OF LOAD BALANCING =============== 5329.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5329.15 LDB: ============= START OF LOAD BALANCING ============== 5329.41 LDB: Largest compute 5842 load 0.020924 is 17.6% of average load 0.119018 LDB: Average compute 0.001342 is 1.1% of average load 0.119018 LDB: TIME 5329.41 LOAD: AVG 0.119018 MAX 0.16996 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.547 MB LDB: TIME 5329.41 LOAD: AVG 0.119018 MAX 0.16996 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: TIME 5329.41 LOAD: AVG 0.119018 MAX 0.16996 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: ============== END OF LOAD BALANCING =============== 5329.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5329.42 PRESSURE: 1957000 -130.259 -63.304 -70.2967 -63.3035 105.871 -24.5615 -70.2959 -24.562 307.786 GPRESSURE: 1957000 -23.5907 -120.4 -162.591 -63.3157 136.483 -88.1099 -74.1253 45.4563 268.392 PRESSAVG: 1957000 4.49604 18.4628 -9.08843 18.4628 -30.9962 6.30683 -9.08845 6.30678 21.6809 GPRESSAVG: 1957000 4.57697 18.5043 -9.02149 18.8066 -31.2318 5.99422 -9.10849 6.672 21.7729 TIMING: 1957000 CPU: 5327.71, 0.00259919/step Wall: 5327.71, 0.00259919/step, 2.19704 hours remaining, 208.402344 MB of memory in use. ENERGY: 1957000 583.7237 1780.8264 1753.6536 101.6615 -212399.6739 18343.3369 0.0000 0.0000 34256.3611 -155580.1106 297.0889 -189836.4717 -155486.3413 298.6254 94.4660 127.0949 561378.4617 -1.6064 -1.6273 PRESSURE: 1958000 -234.428 150.537 -60.3748 150.538 129.497 114.185 -60.374 114.184 17.041 GPRESSURE: 1958000 -188.158 136.89 -87.5779 157.516 156.99 122.522 1.13063 22.7062 46.7769 PRESSAVG: 1958000 -11.6101 -8.97419 -9.61761 -8.9742 -17.5283 -31.964 -9.61759 -31.964 38.5548 GPRESSAVG: 1958000 -11.4625 -9.12457 -9.78769 -8.8683 -17.3644 -31.5132 -9.73543 -32.1507 38.5001 TIMING: 1958000 CPU: 5330.29, 0.00257326/step Wall: 5330.29, 0.00257326/step, 2.17441 hours remaining, 208.402344 MB of memory in use. ENERGY: 1958000 594.6776 1789.0409 1724.1076 102.8650 -212599.2371 18414.1031 0.0000 0.0000 34472.5488 -155501.8941 298.9638 -189974.4429 -155400.3149 298.7752 -29.2966 5.2030 561828.5154 3.1388 3.2244 PRESSURE: 1959000 157.15 24.9915 -32.2569 24.9912 101.287 22.657 -32.2577 22.6565 -498.032 GPRESSURE: 1959000 160.636 -44.6857 -34.9402 19.1537 100.2 -10.7608 -41.8208 74.1092 -394.129 PRESSAVG: 1959000 5.38187 -28.4846 2.82374 -28.4846 -15.2801 -3.25393 2.82377 -3.25392 -1.60265 GPRESSAVG: 1959000 5.47237 -28.4145 2.88092 -28.6734 -15.2009 -3.36708 2.90066 -3.18682 -1.91714 TIMING: 1959000 CPU: 5332.86, 0.00257123/step Wall: 5332.86, 0.00257123/step, 2.17197 hours remaining, 208.402344 MB of memory in use. ENERGY: 1959000 629.5992 1744.8079 1786.8484 107.3745 -212632.6473 18300.0973 0.0000 0.0000 34536.7324 -155527.1876 299.5205 -190063.9200 -155425.2608 299.2161 -79.8649 -44.4312 561112.0035 -3.8336 -3.8819 PRESSURE: 1960000 10.2204 29.6237 -130.078 29.6232 74.126 -18.1638 -130.078 -18.1641 -17.479 GPRESSURE: 1960000 49.9965 85.4611 -151.927 -47.7148 109.943 56.3503 -186.376 21.4177 -2.80735 PRESSAVG: 1960000 7.88458 -15.1913 24.286 -15.1913 -11.7682 32.5149 24.286 32.5149 -1.1186 GPRESSAVG: 1960000 7.74137 -15.107 24.1343 -15.5317 -12.1554 32.6915 24.1275 32.9966 -0.599284 TIMING: 1960000 CPU: 5335.42, 0.00255757/step Wall: 5335.42, 0.00255757/step, 2.15973 hours remaining, 208.402344 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: 1960000 612.3451 1750.1085 1746.7790 102.3651 -212472.2066 18279.4859 0.0000 0.0000 34336.0923 -155645.0307 297.7804 -189981.1230 -155554.7895 298.8746 22.2891 52.3775 561233.5196 -1.6674 -1.6711 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 ============== 5339.51 LDB: ============== END OF LOAD BALANCING =============== 5339.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5339.51 LDB: ============= START OF LOAD BALANCING ============== 5339.77 LDB: Largest compute 5842 load 0.020575 is 17.3% of average load 0.119073 LDB: Average compute 0.001346 is 1.1% of average load 0.119073 LDB: TIME 5339.77 LOAD: AVG 0.119073 MAX 0.166518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.371 MB LDB: TIME 5339.77 LOAD: AVG 0.119073 MAX 0.166518 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 5339.77 LOAD: AVG 0.119073 MAX 0.166518 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5339.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5339.78 PRESSURE: 1961000 -305.27 36.6549 0.262953 36.655 -71.1492 64.75 0.262809 64.7506 -5.26473 GPRESSURE: 1961000 -264.84 -16.3982 -18.4511 107.338 -33.5108 55.7009 37.7381 99.6636 12.598 PRESSAVG: 1961000 -12.1209 29.0247 -8.81112 29.0248 23.8283 -42.6004 -8.81108 -42.6004 -7.80028 GPRESSAVG: 1961000 -12.0629 29.084 -9.03998 29.2508 24.0709 -42.5509 -8.72004 -43.1182 -8.36801 TIMING: 1961000 CPU: 5338.06, 0.00264526/step Wall: 5338.06, 0.00264526/step, 2.23304 hours remaining, 208.597656 MB of memory in use. ENERGY: 1961000 601.8523 1797.0461 1758.2919 108.1135 -212719.5990 18173.9734 0.0000 0.0000 34370.3682 -155909.9537 298.0777 -190280.3219 -155815.3015 298.3699 -127.2279 -95.2509 561428.0585 1.3024 1.2133 PRESSURE: 1962000 -91.494 -177.586 -138.099 -177.587 149.147 2.25013 -138.099 2.25053 161.098 GPRESSURE: 1962000 -96.2786 -262.719 -144.467 -117.403 222.906 -4.57058 -82.0896 -6.16394 194.406 PRESSAVG: 1962000 5.24645 -22.113 -1.89474 -22.1129 -4.2085 -3.82069 -1.89475 -3.82072 9.88851 GPRESSAVG: 1962000 5.0285 -22.3007 -1.49429 -22.3296 -4.45048 -4.04101 -1.90256 -4.12381 10.3367 TIMING: 1962000 CPU: 5340.63, 0.00257353/step Wall: 5340.63, 0.00257353/step, 2.17178 hours remaining, 208.597656 MB of memory in use. ENERGY: 1962000 610.4676 1863.2991 1724.5238 106.9904 -213375.6666 18719.2766 0.0000 0.0000 34376.5165 -155974.5927 298.1310 -190351.1091 -155883.8843 297.1272 72.9171 107.0114 562387.9741 3.6422 3.6382 PRESSURE: 1963000 59.1478 -37.0698 138.831 -37.0711 -72.4687 -131.03 138.831 -131.031 27.8028 GPRESSURE: 1963000 68.783 -2.88442 182.097 -117.485 -58.1554 -53.1454 202.311 -117.329 103.917 PRESSAVG: 1963000 -37.8333 -3.61816 -15.2378 -3.61816 37.2854 32.57 -15.2378 32.57 14.5123 GPRESSAVG: 1963000 -37.624 -3.652 -15.2805 -3.59298 37.0844 32.8632 -15.8774 33.0479 14.4075 TIMING: 1963000 CPU: 5343.2, 0.00256185/step Wall: 5343.2, 0.00256185/step, 2.1612 hours remaining, 208.597656 MB of memory in use. ENERGY: 1963000 615.3850 1807.0661 1738.0201 110.8646 -213124.4263 18487.7456 0.0000 0.0000 34442.4636 -155922.8814 298.7029 -190365.3450 -155831.1662 297.6755 4.8273 38.1814 560759.2488 4.6548 4.6226 PRESSURE: 1964000 -260.594 83.3622 -31.2828 83.3615 -148.464 57.3705 -31.2844 57.3706 -160.731 GPRESSURE: 1964000 -223.31 120.92 -50.1786 83.1927 -131.428 -26.5295 -58.1695 18.7818 -110.842 PRESSAVG: 1964000 -32.9188 -4.85019 -3.96248 -4.85021 45.2644 16.5651 -3.96246 16.5651 -14.9376 GPRESSAVG: 1964000 -33.2771 -4.72719 -3.84566 -4.7819 45.6984 15.9268 -3.87759 16.758 -14.5869 TIMING: 1964000 CPU: 5345.77, 0.00256986/step Wall: 5345.77, 0.00256986/step, 2.16725 hours remaining, 208.597656 MB of memory in use. ENERGY: 1964000 598.8006 1696.8215 1755.5168 106.5598 -212595.8615 18003.3276 0.0000 0.0000 34504.0949 -155930.7403 299.2374 -190434.8351 -155830.6415 297.2329 -189.9298 -155.1938 560476.3375 -0.8640 -0.7219 LDB: ============= START OF LOAD BALANCING ============== 5349.79 LDB: ============== END OF LOAD BALANCING =============== 5349.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5349.8 LDB: ============= START OF LOAD BALANCING ============== 5350.05 LDB: Largest compute 5842 load 0.020843 is 17.5% of average load 0.119094 LDB: Average compute 0.001346 is 1.1% of average load 0.119094 LDB: TIME 5350.06 LOAD: AVG 0.119094 MAX 0.167562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.449 MB LDB: TIME 5350.06 LOAD: AVG 0.119094 MAX 0.167562 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.598 MB LDB: TIME 5350.06 LOAD: AVG 0.119094 MAX 0.167562 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.598 MB LDB: ============== END OF LOAD BALANCING =============== 5350.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5350.06 PRESSURE: 1965000 -1.97001 -39.6661 -58.6656 -39.6668 217.388 -156.548 -58.6643 -156.548 252.076 GPRESSURE: 1965000 33.6526 -64.8307 -36.5508 -5.53409 257.743 -175.434 -40.6931 -61.8751 276.186 PRESSAVG: 1965000 -28.4488 -10.9639 -35.5663 -10.964 29.0617 -7.45184 -35.5663 -7.45184 -4.5231 GPRESSAVG: 1965000 -28.0898 -11.049 -35.4164 -10.6126 28.922 -7.03479 -35.6031 -7.4718 -4.60599 TIMING: 1965000 CPU: 5348.35, 0.00258793/step Wall: 5348.35, 0.00258793/step, 2.18177 hours remaining, 209.425781 MB of memory in use. ENERGY: 1965000 555.3265 1798.4510 1738.5693 100.7141 -212900.3188 18531.5850 0.0000 0.0000 34489.2111 -155686.4617 299.1083 -190175.6728 -155592.9890 298.5430 155.8315 189.1940 560821.0896 -1.3034 -1.2579 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 -134.421 41.3316 18.9115 41.3325 206.64 -156.371 18.9111 -156.371 -216.18 GPRESSURE: 1966000 -114.785 -67.971 1.51963 31.549 246.912 -174.81 -0.986596 -145.898 -171.408 PRESSAVG: 1966000 -31.317 -8.52344 -24.6761 -8.52344 28.5137 -32.2909 -24.6761 -32.2909 -1.54678 GPRESSAVG: 1966000 -31.2201 -8.17532 -25.1847 -9.14425 28.4748 -32.6919 -24.2367 -32.409 -1.51839 TIMING: 1966000 CPU: 5351.61, 0.00325903/step Wall: 5351.61, 0.00325903/step, 2.74664 hours remaining, 209.425781 MB of memory in use. ENERGY: 1966000 619.6814 1794.3467 1718.2611 93.2297 -212535.9423 18327.3347 0.0000 0.0000 34548.4375 -155434.6512 299.6220 -189983.0887 -155348.1079 299.0040 -47.9870 -13.0936 562609.8859 -1.4501 -1.4212 PRESSURE: 1967000 30.1476 -7.92358 -44.9485 -7.92368 -93.9866 -65.9667 -44.9494 -65.9661 -208.258 GPRESSURE: 1967000 44.6082 -29.8004 -125.347 9.88527 -56.9491 -33.6918 18.0622 -106.267 -157.784 PRESSAVG: 1967000 -8.84351 14.5619 5.6196 14.5619 21.9764 -3.82473 5.61963 -3.82472 17.8177 GPRESSAVG: 1967000 -8.77907 14.448 6.49227 14.9614 21.8864 -4.2146 5.38415 -3.42676 17.7674 TIMING: 1967000 CPU: 5354.19, 0.00257743/step Wall: 5354.19, 0.00257743/step, 2.17148 hours remaining, 209.425781 MB of memory in use. ENERGY: 1967000 603.4494 1768.4997 1747.9253 103.3178 -212262.6654 18133.9529 0.0000 0.0000 34302.3291 -155603.1910 297.4876 -189905.5202 -155508.8315 298.4442 -90.6990 -56.7083 562145.0792 10.3168 10.2916 PRESSURE: 1968000 -97.8032 -74.1164 -87.7341 -74.1173 47.7706 10.8461 -87.7332 10.8449 66.6013 GPRESSURE: 1968000 21.954 -144.029 -115.224 -26.8073 28.0519 52.0801 42.2199 -13.2849 80.0801 PRESSAVG: 1968000 -21.4078 6.25023 -10.2786 6.25022 22.9938 -38.0643 -10.2786 -38.0642 3.02085 GPRESSAVG: 1968000 -21.3004 6.38906 -10.0352 6.1225 22.9261 -37.8681 -10.3098 -38.2052 2.87753 TIMING: 1968000 CPU: 5356.75, 0.00256269/step Wall: 5356.75, 0.00256269/step, 2.15835 hours remaining, 209.425781 MB of memory in use. ENERGY: 1968000 573.5993 1774.1605 1726.1005 99.0782 -212542.2799 18284.8281 0.0000 0.0000 34480.6611 -155603.8522 299.0342 -190084.5133 -155515.5474 298.5351 5.5229 43.3620 559986.1160 1.5356 1.5010 LDB: ============= START OF LOAD BALANCING ============== 5360.78 LDB: ============== END OF LOAD BALANCING =============== 5360.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5360.78 LDB: ============= START OF LOAD BALANCING ============== 5361.04 LDB: Largest compute 5842 load 0.022392 is 18.8% of average load 0.119070 LDB: Average compute 0.001346 is 1.1% of average load 0.119070 LDB: TIME 5361.04 LOAD: AVG 0.11907 MAX 0.169159 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.504 MB LDB: TIME 5361.04 LOAD: AVG 0.11907 MAX 0.169159 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: TIME 5361.04 LOAD: AVG 0.11907 MAX 0.169159 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5361.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5361.05 PRESSURE: 1969000 -214.913 -77.6603 -202.259 -77.6602 75.9882 -19.3383 -202.259 -19.338 121.522 GPRESSURE: 1969000 -160.551 -39.4148 -156.258 -40.2322 110.575 42.6043 -256.619 47.8967 144.245 PRESSAVG: 1969000 -3.37297 5.33628 -42.6798 5.33631 3.8508 15.9279 -42.6798 15.9279 28.7647 GPRESSAVG: 1969000 -3.31125 5.10735 -43.5968 5.4863 3.94283 15.7908 -42.3314 15.7857 28.7151 TIMING: 1969000 CPU: 5359.33, 0.00257447/step Wall: 5359.33, 0.00257447/step, 2.16756 hours remaining, 208.386719 MB of memory in use. ENERGY: 1969000 589.7391 1743.5276 1784.9572 101.4441 -212418.4128 18149.7009 0.0000 0.0000 34487.6398 -155561.4042 299.0947 -190049.0439 -155471.2620 299.3748 -5.8010 31.4233 560974.6191 9.7475 9.7822 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1970000 WRITING COORDINATES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1970000 -142.096 -244.606 -95.8594 -244.606 -55.687 13.5045 -95.8604 13.505 88.9366 GPRESSURE: 1970000 -72.3193 -276.135 -98.3179 -164.507 -66.6329 50.745 -110.298 -94.0482 119.205 PRESSAVG: 1970000 -27.3532 -17.1906 -7.16235 -17.1906 22.8007 17.1726 -7.16233 17.1726 19.8645 GPRESSAVG: 1970000 -27.401 -17.0035 -7.16279 -17.236 22.7282 17.6526 -6.96085 16.7776 19.8493 TIMING: 1970000 CPU: 5361.95, 0.00262608/step Wall: 5361.95, 0.00262608/step, 2.21028 hours remaining, 208.589844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 1970000 594.4844 1714.8639 1733.4916 91.3490 -211939.7445 18097.8531 0.0000 0.0000 34565.8642 -155141.8384 299.7731 -189707.7026 -155048.6404 299.3253 -36.2820 -6.5822 561853.4012 5.1040 5.0588 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1970000 WRITING VELOCITIES TO RESTART FILE AT STEP 1970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1971000 -53.8069 39.3665 170.546 39.3667 -128.841 -94.3069 170.546 -94.3064 -107.322 GPRESSURE: 1971000 -31.4926 47.411 152.714 39.7799 -68.6739 -16.1705 130.521 -149.73 -85.1716 PRESSAVG: 1971000 -2.22532 6.05716 -20.6037 6.05714 2.37128 -0.845925 -20.6037 -0.845864 -11.6161 GPRESSAVG: 1971000 -2.09563 5.61344 -20.3794 6.3149 2.13206 -0.880998 -20.8146 -0.259245 -11.5061 TIMING: 1971000 CPU: 5364.52, 0.00256856/step Wall: 5364.52, 0.00256856/step, 2.16116 hours remaining, 208.589844 MB of memory in use. ENERGY: 1971000 591.6754 1788.2725 1725.6931 100.0105 -212187.7718 18180.0508 0.0000 0.0000 34509.2575 -155292.8119 299.2822 -189802.0695 -155206.4763 299.3516 -96.6568 -61.7794 562390.1420 -3.8234 -3.8232 PRESSURE: 1972000 69.4784 28.1829 -19.2767 28.185 -108.799 47.468 -19.2779 47.4689 -44.303 GPRESSURE: 1972000 116.788 38.6721 -12.01 0.41287 -76.2518 -40.165 -14.8774 139.05 -23.5111 PRESSAVG: 1972000 2.27143 15.0967 13.1243 15.0967 7.23936 -7.71768 13.1243 -7.71768 3.2099 GPRESSAVG: 1972000 2.2793 15.0872 12.8818 15.408 7.16591 -8.01049 13.0129 -7.74029 3.327 TIMING: 1972000 CPU: 5367.08, 0.00256299/step Wall: 5367.08, 0.00256299/step, 2.15576 hours remaining, 208.589844 MB of memory in use. ENERGY: 1972000 639.1643 1787.2820 1734.3778 107.2654 -212088.1002 18302.8204 0.0000 0.0000 34375.9322 -155141.2581 298.1259 -189517.1903 -155046.3851 299.6326 -27.8745 5.6749 562978.7304 4.2402 4.2574 LDB: ============= START OF LOAD BALANCING ============== 5371.11 LDB: ============== END OF LOAD BALANCING =============== 5371.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5371.12 LDB: ============= START OF LOAD BALANCING ============== 5371.37 LDB: Largest compute 5842 load 0.020710 is 17.4% of average load 0.119092 LDB: Average compute 0.001336 is 1.1% of average load 0.119092 LDB: TIME 5371.38 LOAD: AVG 0.119092 MAX 0.16817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.215 MB LDB: TIME 5371.38 LOAD: AVG 0.119092 MAX 0.16817 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.215 MB LDB: TIME 5371.38 LOAD: AVG 0.119092 MAX 0.16817 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.215 MB LDB: ============== END OF LOAD BALANCING =============== 5371.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5371.38 PRESSURE: 1973000 57.0638 102.551 -151.109 102.551 -53.209 -26.1609 -151.108 -26.1621 14.0481 GPRESSURE: 1973000 67.9001 80.501 -127.246 138.389 -66.6171 -70.577 -120.79 38.9165 120.295 PRESSAVG: 1973000 32.4084 17.4147 -6.55499 17.4147 -9.84541 6.5552 -6.55502 6.55523 -29.7125 GPRESSAVG: 1973000 32.6818 17.6103 -6.29937 16.9271 -9.71841 6.57346 -6.74947 6.49022 -29.9263 TIMING: 1973000 CPU: 5369.67, 0.00258857/step Wall: 5369.67, 0.00258857/step, 2.17655 hours remaining, 210.308594 MB of memory in use. ENERGY: 1973000 636.9509 1829.0170 1741.5373 102.1148 -212215.6243 18265.1180 0.0000 0.0000 34475.8866 -155164.9997 298.9928 -189640.8864 -155075.0534 299.8577 5.9676 40.5261 560959.2167 -2.3832 -2.3210 PRESSURE: 1974000 -25.972 127.481 38.8741 127.481 51.2491 58.2211 38.8764 58.2206 33.3201 GPRESSURE: 1974000 29.3165 71.6711 66.0281 163.117 58.04 45.2202 -36.1442 60.7315 79.0625 PRESSAVG: 1974000 17.1018 -19.8067 -16.5339 -19.8067 -5.12042 -5.6979 -16.5339 -5.69793 -4.74611 GPRESSAVG: 1974000 17.2244 -20.2042 -16.0405 -19.1867 -5.339 -5.40616 -16.2891 -5.92791 -4.70486 TIMING: 1974000 CPU: 5372.25, 0.00257766/step Wall: 5372.25, 0.00257766/step, 2.16666 hours remaining, 210.308594 MB of memory in use. ENERGY: 1974000 621.6974 1757.2052 1735.6102 98.6265 -212132.9810 18249.6487 0.0000 0.0000 34408.9125 -155261.2805 298.4119 -189670.1929 -155162.8382 299.8747 19.5324 55.4730 561595.7509 2.4117 2.3935 PRESSURE: 1975000 10.24 -123.39 180.905 -123.389 274.219 -55.8877 180.905 -55.8866 296.959 GPRESSURE: 1975000 82.4222 -65.9575 209.579 -100.372 264.646 -61.511 199.432 43.7553 326.578 PRESSAVG: 1975000 -3.46889 36.6866 15.376 36.6866 -16.0752 -0.844641 15.376 -0.844627 7.43795 GPRESSAVG: 1975000 -3.50764 36.9074 14.6707 36.1034 -16.1593 -1.00082 15.3318 -0.665379 7.49171 TIMING: 1975000 CPU: 5374.82, 0.00257182/step Wall: 5374.82, 0.00257182/step, 2.16104 hours remaining, 210.308594 MB of memory in use. ENERGY: 1975000 586.4854 1726.5790 1723.5417 110.6289 -212587.6037 18601.9861 0.0000 0.0000 34494.8714 -155343.5113 299.1574 -189838.3826 -155254.8013 299.4378 193.8058 224.5486 561497.9894 -4.0354 -4.0584 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1975000 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: 1976000 44.7161 37.4961 -122.97 37.4957 68.6657 0.743928 -122.97 0.743968 -204.989 GPRESSURE: 1976000 72.7204 82.6266 -49.0443 -3.67432 127.103 -21.04 -124.714 2.80441 -187.661 PRESSAVG: 1976000 -1.37759 -2.27218 14.0657 -2.27217 24.0446 -8.87146 14.0658 -8.87144 -22.1696 GPRESSAVG: 1976000 -1.79643 -2.1394 13.7107 -2.4387 24.6139 -8.79381 13.9351 -8.70228 -22.2253 TIMING: 1976000 CPU: 5377.45, 0.00262278/step Wall: 5377.45, 0.00262278/step, 2.20313 hours remaining, 210.308594 MB of memory in use. ENERGY: 1976000 622.5003 1734.7951 1731.5201 109.6665 -212200.7906 18223.2196 0.0000 0.0000 34440.6510 -155338.4381 298.6872 -189779.0890 -155239.7792 299.1084 -30.5357 4.0543 564235.8082 0.1658 0.1974 LDB: ============= START OF LOAD BALANCING ============== 5381.48 LDB: ============== END OF LOAD BALANCING =============== 5381.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5381.48 LDB: ============= START OF LOAD BALANCING ============== 5381.74 LDB: Largest compute 5842 load 0.020907 is 17.6% of average load 0.119023 LDB: Average compute 0.001352 is 1.1% of average load 0.119023 LDB: TIME 5381.74 LOAD: AVG 0.119023 MAX 0.165715 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.625 MB LDB: TIME 5381.74 LOAD: AVG 0.119023 MAX 0.165715 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.648 MB LDB: TIME 5381.74 LOAD: AVG 0.119023 MAX 0.165715 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.648 MB LDB: ============== END OF LOAD BALANCING =============== 5381.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5381.75 PRESSURE: 1977000 -97.4483 94.7901 26.5235 94.7906 -26.3392 -152.411 26.5241 -152.411 111.243 GPRESSURE: 1977000 -44.8329 -7.15474 23.8732 141.305 -31.3692 -157.969 81.0556 -146.228 167.709 PRESSAVG: 1977000 1.5985 8.51553 4.80632 8.51554 -6.32645 -1.9526 4.80634 -1.95259 0.978028 GPRESSAVG: 1977000 1.85512 8.23274 5.05628 8.5021 -6.56152 -2.22349 4.45169 -2.18027 0.760238 TIMING: 1977000 CPU: 5380.04, 0.002596/step Wall: 5380.04, 0.002596/step, 2.17992 hours remaining, 209.367188 MB of memory in use. ENERGY: 1977000 607.8953 1800.3574 1764.0792 100.1437 -212232.3601 18209.1975 0.0000 0.0000 34397.5618 -155353.1252 298.3135 -189750.6870 -155252.6073 299.0419 -4.1815 30.5022 561895.8727 -1.2500 -1.3154 PRESSURE: 1978000 -110.235 44.905 -43.9641 44.9056 18.1509 104.882 -43.9645 104.882 58.8408 GPRESSURE: 1978000 -67.8764 105.815 -50.9114 -7.87526 38.097 71.3144 -42.6848 118.356 90.4994 PRESSAVG: 1978000 33.0599 -0.303101 -3.73871 -0.303062 -14.1434 8.69575 -3.73872 8.69575 -10.0508 GPRESSAVG: 1978000 32.8703 -0.207028 -3.62956 0.11778 -13.9308 8.99389 -3.22355 8.72867 -10.1796 TIMING: 1978000 CPU: 5382.63, 0.00259143/step Wall: 5382.63, 0.00259143/step, 2.17536 hours remaining, 209.437500 MB of memory in use. ENERGY: 1978000 619.4737 1765.3360 1731.1817 110.0356 -211934.1540 18129.8922 0.0000 0.0000 34451.4511 -155126.7836 298.7808 -189578.2347 -155031.1507 299.5167 -11.0812 20.2400 561939.7465 2.9552 2.9199 PRESSURE: 1979000 -117.006 2.49253 44.7415 2.49239 -100.906 -13.3003 44.7418 -13.2999 114.047 GPRESSURE: 1979000 -89.3786 110.769 -10.0169 -90.6133 -41.5131 23.3653 64.9941 -32.9311 128.68 PRESSAVG: 1979000 9.51833 -31.2589 -10.8509 -31.259 -7.83505 6.8576 -10.8508 6.85763 11.45 GPRESSAVG: 1979000 9.4266 -31.2384 -10.664 -31.5364 -7.70725 6.60426 -11.0513 6.68771 11.2666 TIMING: 1979000 CPU: 5385.21, 0.00257802/step Wall: 5385.21, 0.00257802/step, 2.16339 hours remaining, 209.437500 MB of memory in use. ENERGY: 1979000 569.9343 1812.6495 1747.0616 101.4268 -212074.8449 18155.7962 0.0000 0.0000 34416.9472 -155271.0292 298.4816 -189687.9765 -155186.6833 299.6093 -34.6216 -0.7373 562484.9536 4.3778 4.3286 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1980000 WRITING COORDINATES TO RESTART FILE AT STEP 1980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1980000 230.262 -186.04 99.4593 -186.041 -30.6111 -134.602 99.459 -134.604 -131.429 GPRESSURE: 1980000 277.331 -148.842 106.802 -192.172 1.52789 -188.037 111.346 -69.1024 -100.462 PRESSAVG: 1980000 1.94716 23.9488 7.05784 23.9488 -3.44398 20.7544 7.05778 20.7544 10.1618 GPRESSAVG: 1980000 1.87332 24.5643 7.30068 23.6896 -3.41705 20.5398 7.10218 21.2173 10.0686 TIMING: 1980000 CPU: 5387.8, 0.00258835/step Wall: 5387.8, 0.00258835/step, 2.17134 hours remaining, 209.437500 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: 1980000 592.7264 1813.2675 1752.2638 102.0396 -212373.6456 18574.3121 0.0000 0.0000 34347.3052 -155191.7310 297.8776 -189539.0362 -155098.9178 299.8166 22.7407 59.4655 562117.9534 2.8883 2.8416 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 ============== 5391.84 LDB: ============== END OF LOAD BALANCING =============== 5391.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5391.84 LDB: ============= START OF LOAD BALANCING ============== 5392.1 LDB: Largest compute 5843 load 0.019435 is 16.3% of average load 0.119213 LDB: Average compute 0.001346 is 1.1% of average load 0.119213 LDB: TIME 5392.11 LOAD: AVG 0.119213 MAX 0.163401 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.91 MB LDB: TIME 5392.11 LOAD: AVG 0.119213 MAX 0.163401 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: TIME 5392.11 LOAD: AVG 0.119213 MAX 0.163401 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.91 MB LDB: ============== END OF LOAD BALANCING =============== 5392.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5392.11 PRESSURE: 1981000 12.649 123.523 77.952 123.523 -173.427 -112.111 77.9506 -112.112 -90.1106 GPRESSURE: 1981000 42.4427 72.8833 54.9643 219.199 -97.7575 -43.0113 40.5406 -47.6612 -80.5792 PRESSAVG: 1981000 3.77979 8.24263 37.8421 8.24267 -9.61554 -26.9946 37.8421 -26.9946 16.6949 GPRESSAVG: 1981000 3.80846 7.77619 37.6829 8.87684 -9.95081 -26.4778 37.9052 -27.4679 16.9872 TIMING: 1981000 CPU: 5390.41, 0.00260967/step Wall: 5390.41, 0.00260967/step, 2.1885 hours remaining, 209.621094 MB of memory in use. ENERGY: 1981000 598.0502 1803.0690 1725.4781 99.0909 -211940.2819 18061.6123 0.0000 0.0000 34448.2350 -155204.7464 298.7530 -189652.9813 -155114.8840 299.2816 -83.6295 -45.2980 562080.0556 3.6197 3.6150 PRESSURE: 1982000 -269.164 -67.0951 59.249 -67.0943 -79.1955 79.848 59.2507 79.8477 -150.454 GPRESSURE: 1982000 -285.51 -38.1971 24.2617 -46.138 -74.6554 166.766 -2.3073 77.5811 -39.5489 PRESSAVG: 1982000 3.24118 7.01748 13.3842 7.01747 0.0615864 8.20407 13.3841 8.20406 9.71576 GPRESSAVG: 1982000 3.19993 7.19971 12.9133 6.78245 0.407425 8.20023 13.4336 8.43813 9.54766 TIMING: 1982000 CPU: 5392.99, 0.00258355/step Wall: 5392.99, 0.00258355/step, 2.16588 hours remaining, 209.824219 MB of memory in use. ENERGY: 1982000 594.7961 1773.5492 1722.9783 100.8248 -212024.6593 17940.8150 0.0000 0.0000 34604.1201 -155287.5758 300.1049 -189891.6959 -155196.3343 299.9817 -166.2712 -133.2382 561356.2517 4.3395 4.3850 PRESSURE: 1983000 -291.277 -195.931 72.0861 -195.931 57.0866 163.781 72.0859 163.781 -261.23 GPRESSURE: 1983000 -184.192 -175.952 107.972 -164.273 46.0688 93.7575 -40.2477 201.924 -263.319 PRESSAVG: 1983000 15.4394 8.62653 3.16742 8.62658 -30.9129 28.6654 3.16742 28.6654 19.2816 GPRESSAVG: 1983000 15.6055 8.5647 3.71181 8.56859 -30.6868 28.8032 2.93718 28.7633 19.2137 TIMING: 1983000 CPU: 5395.56, 0.0025658/step Wall: 5395.56, 0.0025658/step, 2.15029 hours remaining, 209.824219 MB of memory in use. ENERGY: 1983000 608.2220 1780.8021 1760.9092 93.9498 -212185.3397 18068.3200 0.0000 0.0000 34651.7757 -155221.3609 300.5182 -189873.1366 -155123.0143 299.7910 -165.1403 -133.8142 561506.8056 1.2694 1.3774 PRESSURE: 1984000 238.36 -137.877 70.9588 -137.878 122.698 -137.874 70.959 -137.873 496.227 GPRESSURE: 1984000 295.25 -183.959 -7.54048 -121.357 85.637 -134.121 144.9 -148.638 576.574 PRESSAVG: 1984000 27.3714 2.10961 19.4873 2.10964 10.0746 -16.9657 19.4873 -16.9658 -16.4204 GPRESSAVG: 1984000 26.7772 2.04054 19.2984 2.34926 10.3909 -16.846 19.5793 -17.0565 -16.2253 TIMING: 1984000 CPU: 5398.13, 0.00257327/step Wall: 5398.13, 0.00257327/step, 2.15583 hours remaining, 209.824219 MB of memory in use. ENERGY: 1984000 617.0309 1828.8825 1731.8360 97.0687 -212786.8538 18818.3003 0.0000 0.0000 34505.4904 -155188.2451 299.2495 -189693.7355 -155104.2697 299.7527 285.7620 319.1538 560500.0366 7.0085 6.9809 LDB: ============= START OF LOAD BALANCING ============== 5402.16 LDB: ============== END OF LOAD BALANCING =============== 5402.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5402.16 LDB: ============= START OF LOAD BALANCING ============== 5402.42 LDB: Largest compute 5833 load 0.020348 is 17.1% of average load 0.118993 LDB: Average compute 0.001338 is 1.1% of average load 0.118993 LDB: TIME 5402.42 LOAD: AVG 0.118993 MAX 0.16212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.723 MB LDB: TIME 5402.42 LOAD: AVG 0.118993 MAX 0.16212 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 5402.42 LOAD: AVG 0.118993 MAX 0.16212 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5402.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5402.43 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: 1985000 72.4406 35.062 -118.165 35.0609 99.3105 -197.251 -118.165 -197.249 87.8538 GPRESSURE: 1985000 45.8024 60.3422 -74.7943 17.6692 163.227 -165.404 -34.6778 -248.984 160.65 PRESSAVG: 1985000 -1.70386 -7.07184 -10.1766 -7.07187 3.83064 -32.5548 -10.1766 -32.5547 0.267039 GPRESSAVG: 1985000 -1.416 -6.64929 -10.4793 -7.46926 3.49177 -32.3603 -10.1444 -32.8079 0.437537 TIMING: 1985000 CPU: 5400.8, 0.00266399/step Wall: 5400.8, 0.00266399/step, 2.2311 hours remaining, 207.953125 MB of memory in use. ENERGY: 1985000 580.7276 1823.3716 1750.1375 93.5611 -212412.7698 18344.4946 0.0000 0.0000 34499.6870 -155320.7903 299.1992 -189820.4774 -155225.0161 299.4130 86.5349 123.2262 560488.5327 0.7979 0.8378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1985000 PRESSURE: 1986000 19.5172 66.0415 -13.0887 66.0418 -50.1443 102.907 -13.0899 102.907 -86.5875 GPRESSURE: 1986000 61.9442 55.0444 -4.32124 93.3388 3.54228 65.1067 -27.3126 83.8433 -99.2878 PRESSAVG: 1986000 -3.09697 -3.69987 -3.86059 -3.69992 32.161 -3.63713 -3.86058 -3.63715 -19.1141 GPRESSAVG: 1986000 -2.83425 -4.48378 -3.91688 -3.32888 31.7477 -3.52578 -4.00611 -3.66524 -19.0218 TIMING: 1986000 CPU: 5403.38, 0.00258067/step Wall: 5403.38, 0.00258067/step, 2.1606 hours remaining, 207.953125 MB of memory in use. ENERGY: 1986000 602.1166 1750.7601 1728.0119 88.3098 -212336.4727 18191.9521 0.0000 0.0000 34595.9953 -155379.3268 300.0344 -189975.3221 -155287.0339 299.0866 -39.0715 -11.2671 561245.7282 3.3167 3.2972 PRESSURE: 1987000 -171.219 37.3162 51.6117 37.3164 -321.889 57.8023 51.6124 57.8015 -135.825 GPRESSURE: 1987000 -158.326 68.3532 53.5306 75.7859 -251.062 128.354 40.2071 12.565 -114.411 PRESSAVG: 1987000 5.82132 -2.78055 -6.23776 -2.78058 -23.3626 3.48023 -6.23777 3.48026 7.48245 GPRESSAVG: 1987000 5.61321 -2.69245 -5.91392 -3.20238 -22.7404 3.14394 -6.46136 3.53813 7.30917 TIMING: 1987000 CPU: 5405.96, 0.00258456/step Wall: 5405.96, 0.00258456/step, 2.16313 hours remaining, 207.953125 MB of memory in use. ENERGY: 1987000 623.4236 1800.4174 1728.4763 117.5138 -212395.5913 17974.7601 0.0000 0.0000 34454.9439 -155696.0562 298.8111 -190151.0001 -155601.5568 298.9946 -209.6443 -174.5997 561545.3639 -3.3530 -3.2727 PRESSURE: 1988000 -130.874 205.622 104.25 205.622 12.5601 -67.0864 104.251 -67.086 -33.7587 GPRESSURE: 1988000 -117.852 183.964 49.5248 191.866 65.8607 1.40749 118.735 -155.925 -1.00372 PRESSAVG: 1988000 -24.5318 7.45064 19.1968 7.45068 -0.525223 17.6104 19.1967 17.6104 33.7053 GPRESSAVG: 1988000 -24.1425 7.61288 18.8072 7.53875 -0.492607 17.5366 19.4949 17.6474 33.5438 TIMING: 1988000 CPU: 5408.55, 0.00258708/step Wall: 5408.55, 0.00258708/step, 2.16452 hours remaining, 207.953125 MB of memory in use. ENERGY: 1988000 578.3881 1772.3572 1703.6850 100.7879 -212278.5488 18123.9119 0.0000 0.0000 34371.3020 -155628.1167 298.0858 -189999.4187 -155535.9698 297.8092 -50.6910 -17.6650 561586.3290 2.8828 2.9695 LDB: ============= START OF LOAD BALANCING ============== 5412.58 LDB: ============== END OF LOAD BALANCING =============== 5412.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5412.58 LDB: ============= START OF LOAD BALANCING ============== 5412.84 LDB: Largest compute 5833 load 0.019719 is 16.6% of average load 0.119096 LDB: Average compute 0.001340 is 1.1% of average load 0.119096 LDB: TIME 5412.84 LOAD: AVG 0.119096 MAX 0.16486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 5412.84 LOAD: AVG 0.119096 MAX 0.16486 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.312 MB LDB: TIME 5412.85 LOAD: AVG 0.119096 MAX 0.16486 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5412.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5412.85 PRESSURE: 1989000 -124.097 90.7567 12.119 90.7574 148.304 42.3068 12.1186 42.3063 173.813 GPRESSURE: 1989000 -65.6224 86.6942 51.3167 96.0581 178.497 23.4082 -16.3159 47.6384 193.022 PRESSAVG: 1989000 -22.5855 -18.6706 0.895406 -18.6706 23.664 -23.4733 0.895438 -23.4732 -1.11991 GPRESSAVG: 1989000 -22.5242 -18.5254 1.1765 -18.361 23.7032 -23.4992 0.927898 -23.2929 -1.09123 TIMING: 1989000 CPU: 5411.14, 0.0025963/step Wall: 5411.14, 0.0025963/step, 2.17152 hours remaining, 209.683594 MB of memory in use. ENERGY: 1989000 605.6060 1796.0965 1726.9486 102.1333 -212624.7325 18415.0749 0.0000 0.0000 34449.9264 -155528.9468 298.7676 -189978.8732 -155433.2431 298.5382 66.0066 101.9657 560552.7493 -0.0138 0.0293 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 1990000 WRITING COORDINATES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 1990000 100.124 -156.927 86.3753 -156.928 -163.981 -39.6182 86.375 -39.617 -97.2628 GPRESSURE: 1990000 160.894 -110.01 5.4508 -215.983 -155.881 -17.0244 86.013 -88.7611 -59.1852 PRESSAVG: 1990000 13.8492 -7.34075 16.3923 -7.34073 27.4847 -11.1898 16.3923 -11.1899 -47.9617 GPRESSAVG: 1990000 13.9362 -7.14464 16.143 -7.62633 27.2244 -11.1626 16.3208 -10.9487 -47.7817 TIMING: 1990000 CPU: 5414.54, 0.00339762/step Wall: 5414.54, 0.00339762/step, 2.84078 hours remaining, 209.886719 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: 1990000 601.5347 1755.9793 1753.0007 105.9049 -212401.8016 18213.9269 0.0000 0.0000 34355.2128 -155616.2424 297.9462 -189971.4552 -155531.6522 298.5935 -53.7065 -18.0576 563186.9071 -2.2093 -2.2070 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 1990000 WRITING VELOCITIES TO RESTART FILE AT STEP 1990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 1991000 -166.627 93.6016 113.348 93.6014 31.5108 132.837 113.348 132.837 -216.989 GPRESSURE: 1991000 -114.73 118.017 110.731 63.6956 67.5309 137.359 122.748 145.791 -197.437 PRESSAVG: 1991000 -18.0853 -14.6509 11.2411 -14.6509 2.76253 -22.7689 11.2411 -22.7689 15.2303 GPRESSAVG: 1991000 -17.962 -14.6568 11.429 -14.9085 2.67559 -22.633 10.7869 -23.0976 15.0516 TIMING: 1991000 CPU: 5417.24, 0.00270203/step Wall: 5417.24, 0.00270203/step, 2.25845 hours remaining, 209.886719 MB of memory in use. ENERGY: 1991000 591.7424 1779.2356 1744.4112 102.1492 -212758.1103 18294.5114 0.0000 0.0000 34183.2415 -156062.8189 296.4548 -190246.0604 -155973.5090 297.7296 -117.3683 -81.5454 562669.7452 -0.0308 -0.0783 PRESSURE: 1992000 110.144 146.696 -214.638 146.697 -14.5133 54.9124 -214.638 54.9143 83.8414 GPRESSURE: 1992000 146.664 191.942 -90.9013 78.1352 27.3107 46.8369 -218.36 67.7223 102.44 PRESSAVG: 1992000 -15.2335 23.1529 10.5333 23.1529 -1.38167 -22.9579 10.5333 -22.9579 21.273 GPRESSAVG: 1992000 -15.2137 23.0131 10.7722 23.2776 -1.12219 -22.9498 10.3077 -22.6717 21.1858 TIMING: 1992000 CPU: 5419.83, 0.00258762/step Wall: 5419.83, 0.00258762/step, 2.1621 hours remaining, 209.886719 MB of memory in use. ENERGY: 1992000 596.1667 1763.8595 1715.5805 100.6987 -213096.0930 18521.2956 0.0000 0.0000 34549.5021 -155848.9899 299.6312 -190398.4920 -155757.8570 297.2418 59.8240 92.1384 560879.7579 1.5526 1.6166 LDB: ============= START OF LOAD BALANCING ============== 5423.86 LDB: ============== END OF LOAD BALANCING =============== 5423.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5423.87 LDB: ============= START OF LOAD BALANCING ============== 5424.12 LDB: Largest compute 5842 load 0.020872 is 17.5% of average load 0.119018 LDB: Average compute 0.001340 is 1.1% of average load 0.119018 LDB: TIME 5424.13 LOAD: AVG 0.119018 MAX 0.166363 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.719 MB LDB: TIME 5424.13 LOAD: AVG 0.119018 MAX 0.166363 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: TIME 5424.13 LOAD: AVG 0.119018 MAX 0.166363 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.719 MB LDB: ============== END OF LOAD BALANCING =============== 5424.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5424.14 PRESSURE: 1993000 -285.791 23.5541 -198.574 23.554 -378.334 -85.3614 -198.573 -85.361 -160.884 GPRESSURE: 1993000 -232.277 35.2512 -179.037 31.6562 -338.851 -66.5066 -170.536 -140.546 -148.097 PRESSAVG: 1993000 26.6461 1.59716 -10.0335 1.59719 -20.8791 -14.6709 -10.0335 -14.6709 7.70535 GPRESSAVG: 1993000 26.6602 1.41305 -10.3647 1.4849 -20.798 -15.0348 -9.9846 -14.7779 7.72382 TIMING: 1993000 CPU: 5422.43, 0.00259618/step Wall: 5422.43, 0.00259618/step, 2.16853 hours remaining, 209.621094 MB of memory in use. ENERGY: 1993000 588.3924 1788.0085 1735.3896 117.0724 -212323.8869 17936.5253 0.0000 0.0000 34233.6824 -155924.8161 296.8922 -190158.4985 -155833.9888 297.4205 -275.0033 -239.7417 562474.2437 4.4908 4.5287 PRESSURE: 1994000 -56.61 -160.681 -46.8568 -160.679 -7.4624 82.1195 -46.8575 82.118 18.4972 GPRESSURE: 1994000 12.7178 -75.8082 -69.6865 -156.312 -19.3672 -16.3367 -66.5647 59.5819 70.3779 PRESSAVG: 1994000 -11.7013 -14.0029 -13.7138 -14.0029 -4.30711 6.80506 -13.7138 6.80506 24.9502 GPRESSAVG: 1994000 -11.6843 -13.6996 -13.6929 -13.9122 -4.45462 6.96972 -13.2704 6.66308 25.0865 TIMING: 1994000 CPU: 5425, 0.00257717/step Wall: 5425, 0.00257717/step, 2.15194 hours remaining, 209.824219 MB of memory in use. ENERGY: 1994000 604.9104 1813.9084 1738.4744 102.1708 -212369.9381 18116.5779 0.0000 0.0000 34533.8787 -155460.0175 299.4957 -189993.8963 -155368.6715 298.8644 -15.1917 21.2429 559602.1461 2.9806 2.9825 PRESSURE: 1995000 43.4698 -6.42558 208.015 -6.42581 25.0586 109.998 208.016 109.997 296.452 GPRESSURE: 1995000 98.1907 -10.8051 210.604 29.7933 30.5484 103.901 157.654 80.2732 341.071 PRESSAVG: 1995000 31.6167 -2.4039 -14.9754 -2.40387 7.12286 10.3272 -14.9755 10.3271 -20.9188 GPRESSAVG: 1995000 31.6572 -3.08647 -14.7485 -2.2474 6.92107 10.4286 -15.1571 10.2633 -20.769 TIMING: 1995000 CPU: 5427.58, 0.00257503/step Wall: 5427.58, 0.00257503/step, 2.14943 hours remaining, 209.824219 MB of memory in use. ENERGY: 1995000 584.7692 1745.3038 1768.5084 98.1029 -212818.3237 18481.4833 0.0000 0.0000 34452.4917 -155687.6644 298.7899 -190140.1561 -155594.4799 298.3111 121.6602 156.6032 560101.9263 5.9402 5.9364 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 -121.627 66.1122 34.6232 66.1132 -69.898 -29.8871 34.6221 -29.8877 71.9063 GPRESSURE: 1996000 -99.8485 98.9965 0.950091 76.8789 -13.2117 -56.7123 -11.9576 41.6056 95.9246 PRESSAVG: 1996000 27.6535 17.468 0.0585269 17.468 -25.3048 -23.5736 0.0585671 -23.5736 15.6525 GPRESSAVG: 1996000 27.3619 17.8539 -0.205217 17.1633 -25.2202 -23.5344 0.139809 -23.2656 15.6646 TIMING: 1996000 CPU: 5430.18, 0.00259557/step Wall: 5430.18, 0.00259557/step, 2.16586 hours remaining, 209.949219 MB of memory in use. ENERGY: 1996000 562.5146 1753.9211 1766.4742 111.1332 -212259.4924 18220.6448 0.0000 0.0000 34532.7495 -155312.0548 299.4859 -189844.8044 -155200.4696 298.5520 -39.8728 -5.7119 562019.4099 6.0004 5.9354 LDB: ============= START OF LOAD BALANCING ============== 5434.2 LDB: ============== END OF LOAD BALANCING =============== 5434.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5434.2 LDB: ============= START OF LOAD BALANCING ============== 5434.46 LDB: Largest compute 5833 load 0.020317 is 17.1% of average load 0.119025 LDB: Average compute 0.001342 is 1.1% of average load 0.119025 LDB: TIME 5434.47 LOAD: AVG 0.119025 MAX 0.165006 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.656 MB LDB: TIME 5434.47 LOAD: AVG 0.119025 MAX 0.165006 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: TIME 5434.47 LOAD: AVG 0.119025 MAX 0.165006 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.73 MB LDB: ============== END OF LOAD BALANCING =============== 5434.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5434.47 PRESSURE: 1997000 -156.917 10.5237 -25.0777 10.5227 110.338 -64.5873 -25.0793 -64.5881 -320.713 GPRESSURE: 1997000 -53.7978 18.8119 -26.6722 -9.78965 148.636 -99.9542 7.21311 -39.612 -346.783 PRESSAVG: 1997000 -13.4234 12.9399 -10.8753 12.9399 6.65724 41.1968 -10.8753 41.1968 -6.72323 GPRESSAVG: 1997000 -13.5757 12.595 -11.2002 13.0791 6.50164 41.302 -10.8425 40.7747 -6.63072 TIMING: 1997000 CPU: 5432.77, 0.00259286/step Wall: 5432.77, 0.00259286/step, 2.16288 hours remaining, 209.167969 MB of memory in use. ENERGY: 1997000 614.7139 1781.0465 1764.5597 100.8520 -212117.4249 18110.4843 0.0000 0.0000 34557.9215 -155187.8471 299.7042 -189745.7686 -155107.7474 298.8314 -122.4306 -83.9816 561896.7052 -4.4965 -4.5683 PRESSURE: 1998000 -227.416 -83.2621 45.6884 -83.2624 -351.728 -41.7648 45.6873 -41.7659 -94.611 GPRESSURE: 1998000 -238.462 -75.4482 -25.4083 -119.459 -348.786 -73.4225 73.8056 -4.65771 19.5358 PRESSAVG: 1998000 -7.48775 4.86664 8.38702 4.86667 1.26326 -22.2266 8.387 -22.2266 12.7516 GPRESSAVG: 1998000 -7.28799 4.94084 8.74697 4.94382 1.2355 -22.1987 8.1847 -22.2995 12.7597 TIMING: 1998000 CPU: 5435.35, 0.00257962/step Wall: 5435.35, 0.00257962/step, 2.15111 hours remaining, 209.167969 MB of memory in use. ENERGY: 1998000 605.0343 1766.1892 1742.8454 102.1969 -211713.9407 17756.8716 0.0000 0.0000 34361.9622 -155378.8411 298.0048 -189740.8033 -155286.7624 299.6247 -224.5850 -189.2374 561033.9619 2.1757 2.2358 PRESSURE: 1999000 -32.8716 121.766 -70.3979 121.766 -119.461 -71.7083 -70.3974 -71.7072 -36.8451 GPRESSURE: 1999000 13.1364 80.4744 -32.703 105.879 -80.361 12.8282 -86.8356 -110.094 -15.115 PRESSAVG: 1999000 17.0027 11.3633 9.17784 11.3634 5.7411 -3.83945 9.17785 -3.83945 -14.6412 GPRESSAVG: 1999000 16.8634 11.3648 9.00727 11.4278 5.86657 -3.83584 9.62864 -3.40855 -14.7171 TIMING: 1999000 CPU: 5437.94, 0.00259107/step Wall: 5437.94, 0.00259107/step, 2.15994 hours remaining, 209.167969 MB of memory in use. ENERGY: 1999000 605.1688 1805.6153 1737.5754 93.4281 -211851.3137 17897.7532 0.0000 0.0000 34299.8167 -155411.9564 297.4658 -189711.7730 -155321.8728 299.6504 -63.0591 -27.4465 559777.7876 2.7008 2.6710 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 PRESSURE: 2000000 120.476 50.9198 -85.9909 50.9191 125.122 -44.0536 -85.9909 -44.0554 199.948 GPRESSURE: 2000000 176.559 17.9031 -107.19 121.08 142.331 47.1854 -87.7151 -100.63 234.62 PRESSAVG: 2000000 37.7925 28.2258 21.6199 28.2259 -8.40833 3.76776 21.6199 3.76776 -9.56634 GPRESSAVG: 2000000 37.8925 28.101 21.8327 28.1529 -8.63418 3.77892 21.1676 3.96318 -9.4332 TIMING: 2000000 CPU: 5440.76, 0.0028254/step Wall: 5440.76, 0.0028254/step, 2.3545 hours remaining, 209.292969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2000000 587.5147 1749.9521 1719.3720 110.9750 -212548.8072 18414.1288 0.0000 0.0000 34380.0459 -155586.8186 298.1616 -189966.8646 -155495.6884 299.1366 148.5153 184.5035 561700.7467 6.6059 6.6084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2000000 LDB: ============= START OF LOAD BALANCING ============== 5444.8 LDB: ============== END OF LOAD BALANCING =============== 5444.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5444.8 LDB: ============= START OF LOAD BALANCING ============== 5445.06 LDB: Largest compute 5842 load 0.019652 is 16.5% of average load 0.119083 LDB: Average compute 0.001341 is 1.1% of average load 0.119083 LDB: TIME 5445.06 LOAD: AVG 0.119083 MAX 0.163568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.68 MB LDB: TIME 5445.06 LOAD: AVG 0.119083 MAX 0.163568 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: TIME 5445.06 LOAD: AVG 0.119083 MAX 0.163568 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: ============== END OF LOAD BALANCING =============== 5445.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5445.07 PRESSURE: 2001000 58.7848 -102.274 35.9273 -102.275 -170.491 -7.82809 35.927 -7.82975 93.2912 GPRESSURE: 2001000 63.5559 -109.684 -16.3629 -176.323 -113.443 7.37115 -9.80826 -28.6371 136.765 PRESSAVG: 2001000 31.6046 -13.5241 8.84886 -13.5241 -14.7998 -18.4256 8.84887 -18.4255 -17.2666 GPRESSAVG: 2001000 31.3263 -13.1047 8.98963 -13.9444 -14.5882 -18.8805 8.48491 -18.4378 -17.2524 TIMING: 2001000 CPU: 5443.36, 0.00259435/step Wall: 5443.36, 0.00259435/step, 2.16123 hours remaining, 209.429688 MB of memory in use. ENERGY: 2001000 602.6522 1834.5832 1750.6621 102.2887 -212731.3338 18401.2074 0.0000 0.0000 34351.1043 -155688.8359 297.9106 -190039.9402 -155590.7137 298.2741 -6.1383 28.9594 561442.6364 -0.1539 -0.1714 PRESSURE: 2002000 -116.739 -102.746 -6.6207 -102.746 -105.76 -73.2036 -6.62017 -73.2037 -251.601 GPRESSURE: 2002000 -86.6653 -76.4301 69.4328 -90.6706 -15.9906 -133.843 -37.4242 -89.394 -263.707 PRESSAVG: 2002000 25.2417 -14.729 -25.2393 -14.729 -5.92889 -24.5651 -25.2393 -24.5651 -6.07142 GPRESSAVG: 2002000 25.2224 -14.7779 -24.9253 -14.4994 -5.79169 -24.3756 -24.773 -24.9385 -6.16601 TIMING: 2002000 CPU: 5445.94, 0.00257643/step Wall: 5445.94, 0.00257643/step, 2.1456 hours remaining, 209.429688 MB of memory in use. ENERGY: 2002000 631.0870 1779.6402 1733.6239 105.1505 -212257.6834 18154.2682 0.0000 0.0000 34341.0395 -155512.8740 297.8233 -189853.9135 -155419.3176 298.9717 -158.0332 -122.1211 563212.3730 4.4138 4.4216 PRESSURE: 2003000 366.691 -105.122 -109.753 -105.121 101.656 54.1994 -109.754 54.2001 -173.535 GPRESSURE: 2003000 370.88 -94.3943 -88.518 -62.7529 153.364 110.945 -182.995 62.5904 -122.044 PRESSAVG: 2003000 -17.9643 5.33025 -8.29236 5.33018 18.2538 -34.7594 -8.29237 -34.7595 19.9909 GPRESSAVG: 2003000 -18.0284 5.10437 -8.72367 5.2773 18.3651 -34.53 -8.71498 -34.6356 20.0248 TIMING: 2003000 CPU: 5448.52, 0.00258345/step Wall: 5448.52, 0.00258345/step, 2.15072 hours remaining, 209.429688 MB of memory in use. ENERGY: 2003000 582.4861 1764.8947 1748.0089 106.9678 -212795.8184 18635.3233 0.0000 0.0000 34327.2324 -155630.9052 297.7036 -189958.1375 -155543.6354 298.7230 98.2709 134.0663 562522.2744 6.7601 6.7872 PRESSURE: 2004000 -145.923 -70.8262 -38.6048 -70.8253 -106.029 -13.87 -38.6049 -13.8687 -75.5028 GPRESSURE: 2004000 -85.0226 -92.8307 -43.2357 -105.864 -96.8976 -6.93954 -33.3035 10.096 -41.113 PRESSAVG: 2004000 33.7596 21.8144 -1.17414 21.8144 -34.8417 19.8233 -1.1741 19.8233 1.47345 GPRESSAVG: 2004000 33.802 21.791 -0.786732 21.7049 -34.749 19.6576 -1.29812 19.7182 1.36097 TIMING: 2004000 CPU: 5451.09, 0.00257321/step Wall: 5451.09, 0.00257321/step, 2.14149 hours remaining, 209.429688 MB of memory in use. ENERGY: 2004000 608.3974 1768.4302 1709.8276 101.0748 -212776.9140 18342.0728 0.0000 0.0000 34474.5654 -155772.5458 298.9813 -190247.1111 -155681.9833 298.3861 -109.1515 -74.3444 562034.9226 0.1304 0.1380 LDB: ============= START OF LOAD BALANCING ============== 5455.12 LDB: ============== END OF LOAD BALANCING =============== 5455.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5455.12 LDB: ============= START OF LOAD BALANCING ============== 5455.38 LDB: Largest compute 5842 load 0.019856 is 16.7% of average load 0.118942 LDB: Average compute 0.001335 is 1.1% of average load 0.118942 LDB: TIME 5455.38 LOAD: AVG 0.118942 MAX 0.162619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.133 MB LDB: TIME 5455.38 LOAD: AVG 0.118942 MAX 0.162619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: TIME 5455.38 LOAD: AVG 0.118942 MAX 0.162619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.133 MB LDB: ============== END OF LOAD BALANCING =============== 5455.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5455.39 PRESSURE: 2005000 2.59542 -54.9025 55.5584 -54.9032 -12.4425 -56.5105 55.5577 -56.5106 -48.6371 GPRESSURE: 2005000 52.9054 -98.5634 22.6636 -6.9476 20.4756 -32.9748 32.258 -66.9944 -44.9129 PRESSAVG: 2005000 -5.22018 -10.3737 -3.65261 -10.3737 -2.62886 -13.4294 -3.65261 -13.4294 18.1618 GPRESSAVG: 2005000 -5.10076 -9.88247 -3.98917 -10.8123 -2.59483 -13.0489 -3.3127 -13.546 18.2648 TIMING: 2005000 CPU: 5453.69, 0.00259453/step Wall: 5453.69, 0.00259453/step, 2.1585 hours remaining, 208.910156 MB of memory in use. ENERGY: 2005000 569.6499 1798.3439 1688.6695 91.6467 -212408.8719 18207.4495 0.0000 0.0000 34675.8821 -155377.2302 300.7272 -190053.1123 -155278.9175 298.2123 -19.4947 9.4894 561349.9381 3.4376 3.5231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2005000 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: 2006000 128.171 -94.3814 -147.84 -94.3831 -19.0656 -39.2284 -147.84 -39.2276 -97.2767 GPRESSURE: 2006000 150.135 -114.577 -176.61 -120.708 -6.63151 -50.0866 -95.9409 21.766 -35.3035 PRESSAVG: 2006000 2.56662 -0.883472 -4.13477 -0.883459 2.52416 -20.2215 -4.13478 -20.2214 -5.09721 GPRESSAVG: 2006000 2.47773 -1.20852 -3.77446 -0.523954 2.46271 -20.1205 -4.1395 -19.9458 -5.14661 TIMING: 2006000 CPU: 5456.28, 0.00259003/step Wall: 5456.28, 0.00259003/step, 2.15404 hours remaining, 209.035156 MB of memory in use. ENERGY: 2006000 566.9654 1751.1889 1722.1992 94.4220 -212776.4242 18387.9044 0.0000 0.0000 34276.7920 -155976.9523 297.2661 -190253.7443 -155883.2570 298.3723 3.9428 36.0665 560912.3239 -0.0021 -0.0687 PRESSURE: 2007000 75.1545 -56.0503 28.0931 -56.0512 -5.90379 -132.589 28.0939 -132.588 6.32633 GPRESSURE: 2007000 100.432 -84.2115 23.8002 60.9779 37.5664 -120.505 -35.5071 -164.98 42.596 PRESSAVG: 2007000 -4.65509 -17.4374 6.40573 -17.4374 32.7997 -8.69546 6.40572 -8.69543 -13.2342 GPRESSAVG: 2007000 -4.50154 -17.5488 6.07053 -17.4569 32.8596 -8.59779 6.52453 -8.81033 -13.2132 TIMING: 2007000 CPU: 5458.84, 0.00256528/step Wall: 5458.84, 0.00256528/step, 2.13275 hours remaining, 209.035156 MB of memory in use. ENERGY: 2007000 569.6192 1797.7893 1719.8444 93.7761 -212606.1515 18364.4671 0.0000 0.0000 34366.3356 -155694.3199 298.0427 -190060.6556 -155599.3370 297.6196 25.1923 60.1981 561475.2537 4.9701 5.0483 PRESSURE: 2008000 132.921 -23.4956 -174.411 -23.4958 -92.8483 -75.2555 -174.412 -75.2548 27.6182 GPRESSURE: 2008000 145.775 -60.0251 -132.796 -46.6667 -56.0724 -157.5 -107.785 -55.6033 76.2167 PRESSAVG: 2008000 -34.5011 -14.5144 9.58617 -14.5144 22.7808 -12.9534 9.5862 -12.9534 4.56299 GPRESSAVG: 2008000 -34.8545 -14.8187 9.92733 -14.5773 23.0071 -13.097 9.09098 -12.8368 4.38815 TIMING: 2008000 CPU: 5461.4, 0.00256074/step Wall: 5461.4, 0.00256074/step, 2.12826 hours remaining, 209.035156 MB of memory in use. ENERGY: 2008000 612.2261 1815.9703 1748.9295 108.4121 -212243.4094 18200.4841 0.0000 0.0000 34339.4098 -155417.9776 297.8092 -189757.3874 -155324.2019 298.7903 22.5638 55.3066 561542.5992 -2.3858 -2.4864 LDB: ============= START OF LOAD BALANCING ============== 5465.43 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5465.43 LDB: =============== DONE WITH MIGRATION ================ 5465.43 LDB: ============= START OF LOAD BALANCING ============== 5465.69 LDB: Largest compute 5842 load 0.022032 is 18.5% of average load 0.119081 LDB: Average compute 0.001345 is 1.1% of average load 0.119081 LDB: TIME 5465.69 LOAD: AVG 0.119081 MAX 0.165768 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.195 MB LDB: TIME 5465.69 LOAD: AVG 0.119081 MAX 0.165768 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: TIME 5465.69 LOAD: AVG 0.119081 MAX 0.165768 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5465.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5465.7 PRESSURE: 2009000 219.503 182.24 11.6583 182.24 383.993 -17.3285 11.6591 -17.3284 298.865 GPRESSURE: 2009000 265.157 93.1502 -47.0854 185.09 407.767 57.8223 40.2618 -54.2123 331.839 PRESSAVG: 2009000 -8.2555 -0.601033 0.0349574 -0.601041 22.6167 11.9193 0.0349804 11.9193 -6.18449 GPRESSAVG: 2009000 -8.25034 -0.442885 0.0702092 -0.361788 22.4681 12.2269 -0.109562 11.8911 -5.89677 TIMING: 2009000 CPU: 5463.98, 0.00258126/step Wall: 5463.98, 0.00258126/step, 2.1446 hours remaining, 211.480469 MB of memory in use. ENERGY: 2009000 609.9940 1737.4577 1727.4422 96.5397 -212917.4587 18767.2052 0.0000 0.0000 34509.7595 -155469.0604 299.2865 -189978.8199 -155372.0237 299.2662 300.7872 334.9210 561356.2534 2.7256 2.7737 PRESSURE: 2010000 -37.4322 -107.663 121.244 -107.663 -162.281 136.503 121.244 136.501 -112.011 GPRESSURE: 2010000 -28.6428 -142.648 111.893 -93.5875 -119.632 68.6529 155.916 141.797 -60.2647 PRESSAVG: 2010000 -31.5849 5.14433 -7.91491 5.14436 39.0472 -18.1279 -7.91494 -18.1279 -13.4536 GPRESSAVG: 2010000 -31.3682 5.19589 -7.81504 4.69509 39.0792 -18.1412 -7.30126 -18.3411 -13.6311 TIMING: 2010000 CPU: 5466.55, 0.0025709/step Wall: 5466.55, 0.0025709/step, 2.13528 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: 2010000 623.6112 1802.9392 1681.3642 97.0835 -212135.7932 17970.5751 0.0000 0.0000 34290.9951 -155669.2248 297.3893 -189960.2200 -155577.9426 298.9237 -103.9080 -69.5131 561558.1074 -1.9971 -1.9734 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 -209.361 -124.379 117.134 -124.379 -131.41 3.34698 117.135 3.3471 41.4803 GPRESSURE: 2011000 -128.171 -73.7074 111.445 -159.8 -112.809 51.5979 70.1727 -12.4866 29.8332 PRESSAVG: 2011000 -42.9818 -37.7039 28.6318 -37.7039 34.2287 19.0811 28.6318 19.0811 1.57257 GPRESSAVG: 2011000 -43.1526 -37.4718 28.495 -37.743 34.2034 19.0916 28.5213 19.2888 1.7363 TIMING: 2011000 CPU: 5469.13, 0.00257902/step Wall: 5469.13, 0.00257902/step, 2.1413 hours remaining, 211.683594 MB of memory in use. ENERGY: 2011000 588.9950 1801.4284 1715.5446 112.7105 -211910.3380 17998.5186 0.0000 0.0000 34358.7582 -155334.3827 297.9770 -189693.1409 -155240.2530 299.2832 -99.7636 -70.3823 562315.8174 -2.3935 -2.4043 PRESSURE: 2012000 236.175 -22.84 99.282 -22.8402 -1.1465 -38.5875 99.2817 -38.5876 27.032 GPRESSURE: 2012000 316.05 -24.8819 79.4993 6.66207 9.77515 -73.4161 72.2383 -13.5379 28.3089 PRESSAVG: 2012000 6.13492 -6.70491 -6.03614 -6.70486 -10.379 -6.52114 -6.03614 -6.52112 22.1734 GPRESSAVG: 2012000 6.2958 -6.89632 -5.95501 -6.91167 -10.555 -6.90948 -6.05445 -6.52272 21.9642 TIMING: 2012000 CPU: 5471.7, 0.0025674/step Wall: 5471.7, 0.0025674/step, 2.13095 hours remaining, 211.683594 MB of memory in use. ENERGY: 2012000 608.2805 1789.8125 1704.1260 99.8759 -212384.5400 18406.5731 0.0000 0.0000 34427.0341 -155348.8380 298.5691 -189775.8721 -155255.7928 299.6736 87.3535 118.0446 560909.6715 5.9764 5.9017 LDB: ============= START OF LOAD BALANCING ============== 5475.73 LDB: ============== END OF LOAD BALANCING =============== 5475.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5475.73 LDB: ============= START OF LOAD BALANCING ============== 5475.99 LDB: Largest compute 5842 load 0.020807 is 17.5% of average load 0.119112 LDB: Average compute 0.001342 is 1.1% of average load 0.119112 LDB: TIME 5475.99 LOAD: AVG 0.119112 MAX 0.166069 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.938 MB LDB: TIME 5475.99 LOAD: AVG 0.119112 MAX 0.166069 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 5475.99 LOAD: AVG 0.119112 MAX 0.166069 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: ============== END OF LOAD BALANCING =============== 5475.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5476 PRESSURE: 2013000 -190.257 -78.0893 -84.5186 -78.0883 -200.549 60.2714 -84.5184 60.2725 -129.412 GPRESSURE: 2013000 -152.738 -87.5728 -44.7292 -86.5353 -159.092 44.6051 -129.573 106.322 -107.404 PRESSAVG: 2013000 -7.4765 13.5601 -3.63865 13.5602 4.69824 -8.94196 -3.63868 -8.94202 11.3084 GPRESSAVG: 2013000 -7.48293 13.6688 -3.4939 13.9531 4.61599 -9.06718 -3.93894 -8.8985 11.4578 TIMING: 2013000 CPU: 5474.29, 0.0025874/step Wall: 5474.29, 0.0025874/step, 2.14683 hours remaining, 209.679688 MB of memory in use. ENERGY: 2013000 590.7966 1818.4194 1708.7123 97.8390 -212125.4548 18123.9230 0.0000 0.0000 34623.0493 -155162.7151 300.2690 -189785.7644 -155061.0932 299.3017 -173.4060 -139.7448 561775.4349 2.8434 2.8636 PRESSURE: 2014000 417.724 -14.609 -116.171 -14.6079 166.995 109.358 -116.172 109.356 10.2786 GPRESSURE: 2014000 396.297 21.0828 -55.9808 -12.7943 194.107 114.296 -110.6 75.0269 113.938 PRESSAVG: 2014000 49.8961 7.60481 8.19394 7.60481 -41.4266 8.05324 8.19396 8.05325 -12.531 GPRESSAVG: 2014000 49.7016 7.63498 8.50391 7.54997 -40.9757 8.33183 7.89391 7.93463 -12.7741 TIMING: 2014000 CPU: 5476.85, 0.00256265/step Wall: 5476.85, 0.00256265/step, 2.12558 hours remaining, 209.882812 MB of memory in use. ENERGY: 2014000 572.4695 1741.3034 1716.8029 101.0843 -212499.6003 18460.6110 0.0000 0.0000 34599.7927 -155307.5366 300.0673 -189907.3292 -155204.6058 299.5304 198.3327 234.7810 560210.9293 -1.3538 -1.3494 PRESSURE: 2015000 276.335 -81.7383 32.2626 -81.7392 182.999 100.762 32.263 100.762 225.121 GPRESSURE: 2015000 318.35 -170.982 12.2698 -84.9323 261.956 98.6714 -4.0303 72.7424 203.737 PRESSAVG: 2015000 7.11555 7.41499 0.406468 7.41498 -9.1962 -20.0505 0.406444 -20.0505 12.9137 GPRESSAVG: 2015000 6.82314 7.62241 0.131175 7.98534 -9.23059 -20.2807 0.94109 -19.7958 13.1292 TIMING: 2015000 CPU: 5479.41, 0.00256254/step Wall: 5479.41, 0.00256254/step, 2.12477 hours remaining, 209.882812 MB of memory in use. ENERGY: 2015000 582.6853 1768.2023 1701.3554 109.6144 -212563.8663 18573.2856 0.0000 0.0000 34346.2966 -155482.4266 297.8689 -189828.7232 -155393.9475 298.8964 228.1515 261.3479 562323.5154 3.6110 3.5739 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2015000 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: 2016000 0.264856 56.0802 -135.411 56.0782 -152.313 14.2383 -135.412 14.2382 -16.5696 GPRESSURE: 2016000 1.42906 117.438 -159.013 65.2358 -59.3067 67.5438 -103.556 -2.30613 -19.8945 PRESSAVG: 2016000 -6.56147 27.0041 19.3787 27.0041 2.22956 -3.77499 19.3787 -3.77499 -16.5924 GPRESSAVG: 2016000 -6.50268 27.0838 19.622 26.4737 2.20565 -4.17387 19.6224 -3.85505 -16.8003 TIMING: 2016000 CPU: 5482.09, 0.00267374/step Wall: 5482.09, 0.00267374/step, 2.21624 hours remaining, 209.882812 MB of memory in use. ENERGY: 2016000 608.7904 1847.6759 1695.9026 94.3346 -212474.7872 18345.8530 0.0000 0.0000 34437.3596 -155444.8710 298.6586 -189882.2307 -155346.1662 298.6326 -56.2058 -25.9240 561384.8200 -6.9748 -7.0324 LDB: ============= START OF LOAD BALANCING ============== 5486.11 LDB: ============== END OF LOAD BALANCING =============== 5486.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5486.11 LDB: ============= START OF LOAD BALANCING ============== 5486.37 LDB: Largest compute 5842 load 0.021435 is 18.0% of average load 0.119089 LDB: Average compute 0.001337 is 1.1% of average load 0.119089 LDB: TIME 5486.37 LOAD: AVG 0.119089 MAX 0.164747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.117 MB LDB: TIME 5486.37 LOAD: AVG 0.119089 MAX 0.164747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.117 MB LDB: TIME 5486.37 LOAD: AVG 0.119089 MAX 0.164747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.117 MB LDB: ============== END OF LOAD BALANCING =============== 5486.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5486.38 PRESSURE: 2017000 62.0386 -62.3922 170.175 -62.3919 189.809 1.82538 170.175 1.82634 38.9573 GPRESSURE: 2017000 85.94 -28.5873 192.539 -95.8111 258.484 28.3339 127.589 14.1226 50.0817 PRESSAVG: 2017000 15.6433 6.98095 -5.29934 6.98094 -7.7091 3.01062 -5.29933 3.01061 9.4268 GPRESSAVG: 2017000 15.5536 6.82362 -5.4734 7.23546 -7.93516 3.08371 -5.13197 3.02865 9.54745 TIMING: 2017000 CPU: 5484.67, 0.00257973/step Wall: 5484.67, 0.00257973/step, 2.1376 hours remaining, 208.265625 MB of memory in use. ENERGY: 2017000 594.7890 1791.1742 1749.8251 106.1219 -212045.5416 18280.7389 0.0000 0.0000 34592.2750 -154930.6175 300.0021 -189522.8925 -154838.7629 299.3504 96.9350 131.5020 561417.5839 5.7870 5.7220 PRESSURE: 2018000 5.98321 -58.6127 -18.1385 -58.6126 -28.1457 68.6542 -18.14 68.6549 135.2 GPRESSURE: 2018000 46.3709 -135.642 -44.0556 -7.61552 11.2014 44.8454 -34.6105 66.6742 153.344 PRESSAVG: 2018000 24.4227 -6.74313 9.06902 -6.7431 -11.3888 7.25889 9.06905 7.25891 13.2104 GPRESSAVG: 2018000 24.5114 -6.66278 8.83571 -7.03465 -11.239 7.93933 8.90557 6.96983 13.0425 TIMING: 2018000 CPU: 5487.23, 0.00256398/step Wall: 5487.23, 0.00256398/step, 2.12383 hours remaining, 208.468750 MB of memory in use. ENERGY: 2018000 605.7051 1858.2195 1711.3390 89.9628 -212145.6415 18361.1202 0.0000 0.0000 34492.2380 -155027.0568 299.1346 -189519.2949 -154940.1741 300.3225 37.6790 70.3054 563549.0621 8.7481 8.7716 PRESSURE: 2019000 -6.59644 120.899 69.6828 120.899 -94.2889 -32.0112 69.6827 -32.0115 55.0184 GPRESSURE: 2019000 -27.6464 108.904 108.299 39.8582 -0.854435 6.63176 63.8595 -40.0738 79.585 PRESSAVG: 2019000 19.581 -11.4026 29.9155 -11.4026 6.41116 32.2734 29.9155 32.2734 -15.4841 GPRESSAVG: 2019000 19.3803 -11.4915 30.385 -11.7633 6.67979 32.145 29.5614 32.4561 -15.2928 TIMING: 2019000 CPU: 5489.79, 0.00255765/step Wall: 5489.79, 0.00255765/step, 2.11788 hours remaining, 208.468750 MB of memory in use. ENERGY: 2019000 622.3275 1862.9762 1729.9542 103.4239 -211978.4311 18101.1781 0.0000 0.0000 34483.7384 -155074.8328 299.0609 -189558.5712 -154991.3387 299.9010 -15.2890 17.0280 561461.7224 3.5027 3.5891 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 -100.353 -5.66339 -134.423 -5.66396 -256.419 96.134 -134.424 96.133 -141.597 GPRESSURE: 2020000 -55.9716 -33.1834 -38.1636 26.2366 -267.623 1.38827 -165.6 47.501 -80.6 PRESSAVG: 2020000 11.0479 -41.8856 -27.2354 -41.8856 -34.7048 -29.2224 -27.2354 -29.2224 14.8699 GPRESSAVG: 2020000 11.2407 -41.5592 -27.6076 -42.0905 -34.9063 -29.5483 -26.8961 -29.3703 14.8463 TIMING: 2020000 CPU: 5492.38, 0.00258773/step Wall: 5492.38, 0.00258773/step, 2.14206 hours remaining, 208.593750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2020000 672.5629 1787.3570 1740.4032 97.9082 -211850.4010 18002.9891 0.0000 0.0000 34561.0056 -154988.1749 299.7310 -189549.1805 -154895.7598 300.0540 -166.1230 -134.7314 562404.5634 -2.9290 -2.9398 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2020000 LDB: ============= START OF LOAD BALANCING ============== 5496.4 LDB: ============== END OF LOAD BALANCING =============== 5496.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5496.4 LDB: ============= START OF LOAD BALANCING ============== 5496.66 LDB: Largest compute 5842 load 0.023370 is 19.6% of average load 0.118964 LDB: Average compute 0.001354 is 1.1% of average load 0.118964 LDB: TIME 5496.66 LOAD: AVG 0.118964 MAX 0.166565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.227 MB LDB: TIME 5496.66 LOAD: AVG 0.118964 MAX 0.166565 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: TIME 5496.66 LOAD: AVG 0.118964 MAX 0.166565 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.23 MB LDB: ============== END OF LOAD BALANCING =============== 5496.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5496.67 PRESSURE: 2021000 100.697 -1.85203 -65.2597 -1.85316 -106.805 78.5748 -65.2593 78.5766 -230.726 GPRESSURE: 2021000 60.4817 -73.7572 -84.2658 -13.0417 -74.0783 75.5522 -92.1177 69.3014 -125.098 PRESSAVG: 2021000 56.4974 -16.7173 -16.1026 -16.7172 -31.8029 18.1887 -16.1026 18.1888 -5.98527 GPRESSAVG: 2021000 56.2555 -17.0414 -16.1449 -16.347 -31.6229 18.5469 -16.0003 18.1454 -5.77603 TIMING: 2021000 CPU: 5494.95, 0.00257616/step Wall: 5494.95, 0.00257616/step, 2.13177 hours remaining, 210.574219 MB of memory in use. ENERGY: 2021000 620.5923 1785.4563 1737.5792 110.8489 -211752.5287 18174.6188 0.0000 0.0000 34447.1076 -154876.3255 298.7432 -189323.4331 -154780.2242 300.0852 -78.9448 -46.2316 563285.6263 6.2364 6.2855 PRESSURE: 2022000 -129.558 -105.454 28.6857 -105.455 152.756 -130.255 28.6853 -130.256 18.0206 GPRESSURE: 2022000 -94.0261 -112.689 71.25 -134.803 182.826 -106.744 36.9398 -137.987 45.0234 PRESSAVG: 2022000 16.665 -48.3126 14.1998 -48.3125 0.800281 6.56928 14.1998 6.56927 -4.07422 GPRESSAVG: 2022000 16.7058 -48.2957 14.3936 -48.6659 0.910949 6.59949 13.9812 6.19168 -4.05375 TIMING: 2022000 CPU: 5497.52, 0.00256604/step Wall: 5497.52, 0.00256604/step, 2.12268 hours remaining, 210.777344 MB of memory in use. ENERGY: 2022000 592.8971 1823.5861 1764.9748 103.0245 -211948.1732 18258.7487 0.0000 0.0000 34320.7177 -155084.2245 297.6471 -189404.9422 -154993.5418 299.9337 13.7393 44.6079 562820.1953 4.4637 4.5210 PRESSURE: 2023000 -95.2464 -13.4473 -133.132 -13.4467 -310.879 -65.3841 -133.133 -65.3834 -159.983 GPRESSURE: 2023000 -61.0935 -64.3566 -120.457 15.8982 -293.752 18.8558 -59.0706 -90.6085 -127.969 PRESSAVG: 2023000 12.1836 -6.73375 0.337825 -6.73375 13.2806 22.263 0.337789 22.263 -12.5873 GPRESSAVG: 2023000 12.4955 -6.69631 0.126821 -6.63788 13.1891 21.7752 0.566667 22.5527 -12.6008 TIMING: 2023000 CPU: 5500.09, 0.00256884/step Wall: 5500.09, 0.00256884/step, 2.12429 hours remaining, 210.777344 MB of memory in use. ENERGY: 2023000 625.9387 1807.9413 1733.0355 95.9058 -212236.2102 18179.1739 0.0000 0.0000 34501.8180 -155292.3970 299.2177 -189794.2150 -155207.9027 299.5957 -188.7027 -160.9382 564292.5756 4.2923 4.3613 PRESSURE: 2024000 94.5414 11.176 -15.235 11.1755 69.8913 -48.2593 -15.2337 -48.2591 16.453 GPRESSURE: 2024000 159.509 -48.9764 -72.4475 26.8236 69.0849 -42.5847 0.562714 -31.5636 38.4389 PRESSAVG: 2024000 22.4988 10.567 -10.61 10.567 -3.96702 5.38783 -10.61 5.38786 -26.6407 GPRESSAVG: 2024000 22.5152 10.9738 -10.9541 10.4858 -4.07669 5.63673 -10.6277 5.29809 -26.4162 TIMING: 2024000 CPU: 5502.66, 0.00257367/step Wall: 5502.66, 0.00257367/step, 2.12757 hours remaining, 210.777344 MB of memory in use. ENERGY: 2024000 633.8658 1813.8081 1719.6903 93.1759 -212263.5644 18327.2887 0.0000 0.0000 34472.0108 -155203.7248 298.9592 -189675.7355 -155120.1608 299.2952 60.2952 89.0109 560855.0821 -2.7030 -2.6592 LDB: ============= START OF LOAD BALANCING ============== 5506.69 LDB: ============== END OF LOAD BALANCING =============== 5506.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5506.69 LDB: ============= START OF LOAD BALANCING ============== 5506.95 LDB: Largest compute 5842 load 0.023751 is 20.0% of average load 0.119026 LDB: Average compute 0.001354 is 1.1% of average load 0.119026 LDB: TIME 5506.95 LOAD: AVG 0.119026 MAX 0.165577 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.34 MB LDB: TIME 5506.95 LOAD: AVG 0.119026 MAX 0.165577 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: TIME 5506.95 LOAD: AVG 0.119026 MAX 0.165577 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.34 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5506.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5506.96 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: 2025000 -153.946 -28.0339 -44.1601 -28.0336 -135.682 204.912 -44.1607 204.911 30.7959 GPRESSURE: 2025000 -89.6768 -90.7455 -66.3764 -6.20963 -85.7559 171.602 29.61 218.198 7.15281 PRESSAVG: 2025000 11.5657 32.46 5.34873 32.46 19.316 -2.11425 5.3487 -2.11427 -12.0883 GPRESSAVG: 2025000 11.355 32.3073 5.45053 32.3288 19.4928 -2.43847 5.75348 -1.87546 -12.2357 TIMING: 2025000 CPU: 5505.56, 0.00289783/step Wall: 5505.56, 0.00289783/step, 2.39473 hours remaining, 209.949219 MB of memory in use. ENERGY: 2025000 602.4522 1813.3200 1725.4785 103.8300 -211952.9199 18063.1108 0.0000 0.0000 34445.3394 -155199.3891 298.7278 -189644.7284 -155110.7581 299.7699 -86.2774 -56.0933 562828.9224 6.2645 6.2040 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2025000 PRESSURE: 2026000 -51.6127 14.4599 -67.9264 14.4624 30.0862 -112.825 -67.9267 -112.825 -40.199 GPRESSURE: 2026000 -27.4568 123.033 -102.121 -61.721 89.5228 -93.7679 -82.6458 -225.777 -16.73 PRESSAVG: 2026000 -30.2922 -1.4176 1.43464 -1.41764 7.51348 -8.92082 1.43464 -8.92076 37.5356 GPRESSAVG: 2026000 -30.5034 -1.37223 1.66461 -1.52184 7.42734 -8.70024 1.24255 -9.35776 37.8785 TIMING: 2026000 CPU: 5508.15, 0.00259418/step Wall: 5508.15, 0.00259418/step, 2.14308 hours remaining, 209.949219 MB of memory in use. ENERGY: 2026000 556.4761 1770.4591 1731.5004 103.6714 -211898.1640 18061.7932 0.0000 0.0000 34492.7220 -155181.5419 299.1388 -189674.2639 -155090.6774 299.7990 -20.5752 15.1120 562985.8436 4.9190 4.9342 PRESSURE: 2027000 96.339 -38.7881 -14.4663 -38.7875 18.6708 4.48237 -14.4647 4.48151 320.673 GPRESSURE: 2027000 108.423 -35.4872 -16.8915 -57.2274 116.338 -21.199 -49.5939 -18.4973 319.173 PRESSAVG: 2027000 -16.0254 -20.2182 9.80319 -20.2182 -6.97517 -7.37468 9.8032 -7.37471 18.2383 GPRESSAVG: 2027000 -15.8017 -19.9582 9.60439 -20.3259 -7.09737 -7.66383 9.67258 -7.35292 18.1566 TIMING: 2027000 CPU: 5510.73, 0.00257203/step Wall: 5510.73, 0.00257203/step, 2.12407 hours remaining, 209.949219 MB of memory in use. ENERGY: 2027000 599.7713 1823.7855 1725.3736 90.9029 -212299.4279 18501.0931 0.0000 0.0000 34396.7053 -155161.7961 298.3061 -189558.5014 -155072.6846 299.5136 145.2277 181.3111 561684.5202 -1.5874 -1.5808 PRESSURE: 2028000 26.6867 -228.376 6.98897 -228.375 174.066 -25.6884 6.9885 -25.6884 181.162 GPRESSURE: 2028000 49.7207 -167.177 43.4152 -194.049 206.856 -71.6043 -30.1138 73.7519 227.161 PRESSAVG: 2028000 15.0315 -33.5936 -2.63198 -33.5935 -1.9356 -35.3784 -2.63198 -35.3784 -16.3198 GPRESSAVG: 2028000 14.8761 -34.1314 -2.31717 -33.2203 -2.21082 -34.8678 -2.3667 -35.1229 -16.2946 TIMING: 2028000 CPU: 5513.29, 0.0025694/step Wall: 5513.29, 0.0025694/step, 2.12118 hours remaining, 209.949219 MB of memory in use. ENERGY: 2028000 584.1794 1768.4285 1709.4886 102.7173 -212761.2110 18545.3807 0.0000 0.0000 34494.3717 -155556.6448 299.1531 -190051.0165 -155458.5749 298.8789 127.3049 161.2460 560703.3180 -1.0746 -1.2098 LDB: ============= START OF LOAD BALANCING ============== 5517.32 LDB: ============== END OF LOAD BALANCING =============== 5517.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5517.32 LDB: ============= START OF LOAD BALANCING ============== 5517.58 LDB: Largest compute 5842 load 0.024611 is 20.7% of average load 0.118988 LDB: Average compute 0.001356 is 1.1% of average load 0.118988 LDB: TIME 5517.58 LOAD: AVG 0.118988 MAX 0.160696 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.68 MB LDB: TIME 5517.58 LOAD: AVG 0.118988 MAX 0.160696 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.887 MB LDB: TIME 5517.58 LOAD: AVG 0.118988 MAX 0.160696 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.887 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5517.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5517.59 PRESSURE: 2029000 -4.44315 82.035 120.41 82.0349 256.227 44.2829 120.41 44.2834 -52.6547 GPRESSURE: 2029000 65.8525 -83.2948 168.664 120.789 302.55 51.014 139.924 19.7476 -65.9992 PRESSAVG: 2029000 29.094 7.76897 5.48079 7.76893 23.1887 -5.19626 5.48084 -5.19632 -39.6577 GPRESSAVG: 2029000 29.1136 7.57494 5.21794 7.89993 23.1666 -5.47406 5.4101 -4.93838 -39.8043 TIMING: 2029000 CPU: 5515.87, 0.00257235/step Wall: 5515.87, 0.00257235/step, 2.1229 hours remaining, 208.722656 MB of memory in use. ENERGY: 2029000 593.8300 1808.0002 1734.7792 113.0033 -212875.7723 18401.1470 0.0000 0.0000 34567.4669 -155657.5457 299.7870 -190225.0126 -155568.2240 298.4792 66.3763 100.8011 561011.2896 4.2083 4.1587 PRESSURE: 2030000 -307.812 -16.7426 237.692 -16.7429 -326.361 94.0977 237.691 94.0969 -50.6418 GPRESSURE: 2030000 -274.342 56.1879 108.654 -134.519 -308.054 102.193 164.768 111.969 5.07916 PRESSAVG: 2030000 -30.0117 -15.5685 8.03 -15.5685 37.7848 -2.0719 8.03 -2.07194 2.94017 GPRESSAVG: 2030000 -29.8851 -15.7291 8.5499 -15.4987 37.682 -1.73465 7.52634 -2.36005 2.95479 TIMING: 2030000 CPU: 5518.44, 0.00256889/step Wall: 5518.44, 0.00256889/step, 2.11934 hours remaining, 208.792969 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: 2030000 631.1002 1769.4860 1755.6709 95.0675 -212310.3578 17992.1932 0.0000 0.0000 34648.4769 -155418.3631 300.4896 -190066.8401 -155321.8579 298.6484 -228.2714 -192.4391 562445.5210 3.5711 3.5839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2030000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2030000 WRITING COORDINATES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2031000 64.6626 27.4886 81.9637 27.49 -12.4965 -29.757 81.9645 -29.7557 432.763 GPRESSURE: 2031000 54.6712 -64.1607 57.141 121.425 38.7836 5.41595 28.8209 31.2614 493.356 PRESSAVG: 2031000 19.6474 -2.40579 3.64868 -2.40578 -17.678 31.9633 3.6487 31.9633 8.59709 GPRESSAVG: 2031000 19.6347 -2.16384 3.46788 -2.22977 -17.627 31.6949 3.61411 31.7594 8.425 TIMING: 2031000 CPU: 5521.07, 0.00263879/step Wall: 5521.07, 0.00263879/step, 2.17627 hours remaining, 208.792969 MB of memory in use. ENERGY: 2031000 636.3251 1710.2057 1713.8543 103.0538 -212841.5915 18556.8001 0.0000 0.0000 34387.8233 -155733.5292 298.2290 -190121.3525 -155646.1632 298.5435 161.6430 195.6035 559892.5928 3.5222 3.4776 PRESSURE: 2032000 187.329 -103.403 28.3003 -103.403 205.791 -41.497 28.3001 -41.4968 213.886 GPRESSURE: 2032000 173.532 -125.909 39.2104 -22.1454 310.233 -120.597 11.7849 17.5513 219.275 PRESSAVG: 2032000 -26.9686 -14.6993 -16.0678 -14.6993 12.3882 12.0769 -16.0678 12.077 13.3572 GPRESSAVG: 2032000 -27.23 -14.5301 -16.0169 -14.8051 12.5056 12.0296 -15.9599 12.0893 13.3651 TIMING: 2032000 CPU: 5523.64, 0.00256928/step Wall: 5523.64, 0.00256928/step, 2.11823 hours remaining, 208.792969 MB of memory in use. ENERGY: 2032000 602.8902 1788.2595 1720.0198 102.0784 -212855.4638 18738.4548 0.0000 0.0000 34514.5024 -155389.2586 299.3277 -189903.7611 -155293.9254 298.3373 202.3352 234.3465 561069.6705 -0.4077 -0.4531 LDB: ============= START OF LOAD BALANCING ============== 5527.67 LDB: ============== END OF LOAD BALANCING =============== 5527.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5527.67 LDB: ============= START OF LOAD BALANCING ============== 5527.93 LDB: Largest compute 5842 load 0.023954 is 20.1% of average load 0.119155 LDB: Average compute 0.001354 is 1.1% of average load 0.119155 LDB: TIME 5527.93 LOAD: AVG 0.119155 MAX 0.161488 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 5527.93 LOAD: AVG 0.119155 MAX 0.161488 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: TIME 5527.93 LOAD: AVG 0.119155 MAX 0.161488 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5527.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5527.94 PRESSURE: 2033000 76.1578 -5.28723 -48.1435 -5.2861 -76.828 -38.3915 -48.1434 -38.3929 -74.558 GPRESSURE: 2033000 99.4426 56.0017 -50.0845 -18.7734 -30.2626 -60.7861 -31.1463 19.357 -26.698 PRESSAVG: 2033000 4.76332 0.174093 8.90143 0.174094 -21.9152 -24.3498 8.90142 -24.3498 9.25347 GPRESSAVG: 2033000 4.80467 -0.224841 8.57034 0.535363 -22.1058 -24.3236 8.98703 -24.0139 9.40811 TIMING: 2033000 CPU: 5526.22, 0.00257676/step Wall: 5526.22, 0.00257676/step, 2.12368 hours remaining, 209.179688 MB of memory in use. ENERGY: 2033000 535.0902 1734.6689 1743.9006 93.4785 -212479.3766 18330.1774 0.0000 0.0000 34306.2508 -155735.8103 297.5216 -190042.0611 -155638.6501 298.2535 -25.0761 14.1607 563365.0639 -2.6328 -2.6310 PRESSURE: 2034000 5.59568 -93.6134 42.6894 -93.6132 -245.819 -46.9074 42.6902 -46.9084 -73.1917 GPRESSURE: 2034000 80.5327 -57.9715 52.0987 -168.075 -267.209 -61.893 -70.0366 0.661879 -31.0485 PRESSAVG: 2034000 18.6529 -8.37762 -19.3633 -8.37762 2.94403 -25.3611 -19.3634 -25.3611 -11.2873 GPRESSAVG: 2034000 18.8039 -8.24894 -19.5267 -8.95223 3.23049 -24.853 -19.1559 -25.4506 -11.6846 TIMING: 2034000 CPU: 5528.79, 0.00257081/step Wall: 5528.79, 0.00257081/step, 2.11806 hours remaining, 209.320312 MB of memory in use. ENERGY: 2034000 567.4470 1818.3932 1735.8338 103.0069 -212175.4631 18126.5109 0.0000 0.0000 34423.6700 -155400.6012 298.5399 -189824.2712 -155306.1751 298.1707 -104.4718 -72.5751 562294.4216 3.4365 3.4499 WRITING VELOCITIES TO RESTART FILE AT STEP 2035000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2035000 -178.794 113.016 77.0753 113.017 -22.3739 -25.7758 77.0758 -25.775 -40.4703 GPRESSURE: 2035000 -126.543 21.7379 64.2583 145.994 53.7371 -49.2079 67.368 4.54502 -67.6966 PRESSAVG: 2035000 -1.39471 -3.89917 22.7472 -3.8992 2.74354 -14.1817 22.7472 -14.1816 -9.06861 GPRESSAVG: 2035000 -1.04892 -4.19458 22.5037 -3.50634 2.48216 -14.3676 22.5643 -14.4149 -8.88216 TIMING: 2035000 CPU: 5531.37, 0.00257645/step Wall: 5531.37, 0.00257645/step, 2.12199 hours remaining, 209.320312 MB of memory in use. ENERGY: 2035000 633.2002 1798.7232 1736.3458 116.2259 -212231.7364 18043.7277 0.0000 0.0000 34915.4423 -154988.0714 302.8048 -189903.5137 -154888.3540 299.2637 -80.5459 -46.8341 561200.4328 -2.5733 -2.4830 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 PRESSURE: 2036000 46.5471 -46.4255 49.522 -46.4249 -77.3562 -137.187 49.522 -137.186 20.7715 GPRESSURE: 2036000 97.7195 -22.2642 134.739 -7.34429 -84.3535 -73.0289 64.8502 -98.4227 81.822 PRESSAVG: 2036000 8.1648 4.44847 -18.0931 4.44843 -10.913 21.6194 -18.093 21.6193 1.88137 GPRESSAVG: 2036000 8.25511 4.62964 -17.5771 4.33826 -10.8626 21.6944 -18.266 21.6932 1.8357 TIMING: 2036000 CPU: 5533.97, 0.002599/step Wall: 5533.97, 0.002599/step, 2.13985 hours remaining, 209.320312 MB of memory in use. ENERGY: 2036000 612.0330 1787.8441 1728.0706 105.8120 -212058.3496 18159.4497 0.0000 0.0000 34486.0813 -155179.0590 299.0812 -189665.1403 -155082.7520 300.3639 -3.3459 31.7294 561636.3689 -0.2890 -0.2573 LDB: ============= START OF LOAD BALANCING ============== 5538 LDB: ============== END OF LOAD BALANCING =============== 5538 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5538 LDB: ============= START OF LOAD BALANCING ============== 5538.25 LDB: Largest compute 5842 load 0.024471 is 20.6% of average load 0.118996 LDB: Average compute 0.001356 is 1.1% of average load 0.118996 LDB: TIME 5538.26 LOAD: AVG 0.118996 MAX 0.162799 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 5538.26 LOAD: AVG 0.118996 MAX 0.162799 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: TIME 5538.26 LOAD: AVG 0.118996 MAX 0.162799 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5538.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5538.26 PRESSURE: 2037000 -159.829 -118.2 -34.8597 -118.2 -81.0804 -138.56 -34.8592 -138.561 -37.5566 GPRESSURE: 2037000 -56.5231 -83.2152 -55.1243 -130.91 -47.0459 -116.074 -42.0963 -127.723 -89.4051 PRESSAVG: 2037000 9.80313 -33.8113 -14.1151 -33.8113 23.7791 20.3661 -14.1151 20.3661 -39.4975 GPRESSAVG: 2037000 9.51156 -33.882 -14.0956 -34.1475 23.8294 20.0358 -14.0595 20.8271 -39.3826 TIMING: 2037000 CPU: 5536.56, 0.00258971/step Wall: 5536.56, 0.00258971/step, 2.13147 hours remaining, 210.910156 MB of memory in use. ENERGY: 2037000 598.0697 1749.4060 1739.5003 100.2588 -212155.2370 18280.4025 0.0000 0.0000 34766.3472 -154921.2524 301.5118 -189687.5997 -154828.9087 299.7324 -92.8220 -64.3247 563730.5555 -1.9718 -2.0139 PRESSURE: 2038000 -357.043 40.4455 78.5169 40.4455 86.3757 32.1109 78.5168 32.1096 -229.409 GPRESSURE: 2038000 -250.9 65.9419 77.4283 35.7871 104.445 -12.639 32.6738 59.5461 -249.602 PRESSAVG: 2038000 29.2218 -23.0594 -2.29442 -23.0595 5.18955 -2.11972 -2.29441 -2.11969 -37.9879 GPRESSAVG: 2038000 29.102 -22.4086 -2.59946 -23.1324 5.30336 -2.15838 -2.00449 -2.46603 -37.8232 TIMING: 2038000 CPU: 5539.14, 0.00257978/step Wall: 5539.14, 0.00257978/step, 2.12259 hours remaining, 211.113281 MB of memory in use. ENERGY: 2038000 612.6902 1814.5689 1753.5013 102.0782 -212214.5780 17996.2258 0.0000 0.0000 34457.6538 -155477.8598 298.8346 -189935.5136 -155383.8992 299.4124 -166.6921 -132.0190 562523.6113 -1.1922 -1.1393 PRESSURE: 2039000 49.0623 153.592 -122.988 153.593 -232.063 -31.54 -122.988 -31.5401 -334.031 GPRESSURE: 2039000 106.554 150.907 -127.12 87.425 -224.578 -34.8725 -145.019 -10.3002 -282.509 PRESSAVG: 2039000 42.8746 -14.3092 26.0428 -14.3092 -37.0588 3.69093 26.0428 3.69092 -1.12637 GPRESSAVG: 2039000 43.0667 -14.6608 26.4761 -14.4704 -37.1342 3.7325 25.5735 3.67519 -1.00392 TIMING: 2039000 CPU: 5541.72, 0.00257921/step Wall: 5541.72, 0.00257921/step, 2.1214 hours remaining, 211.113281 MB of memory in use. ENERGY: 2039000 666.0651 1783.0164 1719.0297 108.4237 -212385.1951 17994.6353 0.0000 0.0000 34312.0914 -155801.9337 297.5723 -190114.0250 -155707.8686 298.1032 -172.3439 -133.5109 561433.9693 1.5631 1.6429 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 PRESSURE: 2040000 161.742 -57.2354 71.2532 -57.236 -8.86049 -5.37351 71.2533 -5.37331 -3.60919 GPRESSURE: 2040000 274.882 -26.1758 44.4911 -92.9185 28.7809 79.7847 113.544 -37.6839 -54.3281 PRESSAVG: 2040000 17.1237 -21.795 5.04725 -21.795 -30.1149 -3.35432 5.04726 -3.35443 30.1163 GPRESSAVG: 2040000 17.0788 -21.8758 4.83058 -21.6481 -29.9768 -2.69634 5.4541 -3.15232 30.0589 TIMING: 2040000 CPU: 5544.31, 0.00259891/step Wall: 5544.31, 0.00259891/step, 2.13688 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: 2040000 601.3799 1771.1314 1755.4428 100.5797 -212923.1438 18608.1650 0.0000 0.0000 34323.6981 -155762.7469 297.6729 -190086.4449 -155666.8910 298.5079 49.7574 83.1118 561874.9102 5.7083 5.7203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2040000 LDB: ============= START OF LOAD BALANCING ============== 5548.35 LDB: ============== END OF LOAD BALANCING =============== 5548.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5548.35 LDB: ============= START OF LOAD BALANCING ============== 5548.61 LDB: Largest compute 5842 load 0.022737 is 19.1% of average load 0.119011 LDB: Average compute 0.001352 is 1.1% of average load 0.119011 LDB: TIME 5548.61 LOAD: AVG 0.119011 MAX 0.165208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.746 MB LDB: TIME 5548.62 LOAD: AVG 0.119011 MAX 0.165208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.746 MB LDB: TIME 5548.62 LOAD: AVG 0.119011 MAX 0.165208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.746 MB LDB: ============== END OF LOAD BALANCING =============== 5548.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5548.62 PRESSURE: 2041000 -455.407 102.609 -63.8877 102.608 -31.2165 -14.6375 -63.888 -14.6383 -72.1064 GPRESSURE: 2041000 -371.203 85.6043 -83.5767 67.4493 -9.35577 -3.08802 -31.5718 22.0076 -88.9669 PRESSAVG: 2041000 7.8 -7.60588 -2.80882 -7.60589 -16.0716 -14.3418 -2.80886 -14.3418 4.69989 GPRESSAVG: 2041000 7.88994 -7.93328 -3.25813 -7.54717 -16.116 -14.9102 -2.74408 -14.255 4.57874 TIMING: 2041000 CPU: 5546.92, 0.00260781/step Wall: 5546.92, 0.00260781/step, 2.14347 hours remaining, 209.753906 MB of memory in use. ENERGY: 2041000 601.1251 1837.6732 1744.2150 100.7228 -212008.0271 17919.3729 0.0000 0.0000 34643.1852 -155161.7328 300.4437 -189804.9180 -155060.9304 299.3171 -186.2432 -156.5087 561999.4935 -1.1906 -1.2158 PRESSURE: 2042000 -188.437 -176.783 8.24294 -176.783 -10.822 -58.1641 8.2428 -58.1633 305.405 GPRESSURE: 2042000 -139.007 -157.019 41.4258 -177.649 31.3784 16.1989 48.3302 -173.822 309.973 PRESSAVG: 2042000 -8.38755 -0.355666 -4.37697 -0.355637 5.54367 8.94478 -4.37699 8.94481 -4.51385 GPRESSAVG: 2042000 -8.46067 -0.175442 -4.18296 -0.687505 5.53512 8.52592 -4.36326 8.86485 -4.51319 TIMING: 2042000 CPU: 5549.53, 0.00260446/step Wall: 5549.53, 0.00260446/step, 2.13999 hours remaining, 209.753906 MB of memory in use. ENERGY: 2042000 602.7289 1779.6089 1737.1007 106.3650 -212173.3855 18290.6641 0.0000 0.0000 34349.5771 -155307.3408 297.8973 -189656.9179 -155213.4162 299.8992 35.3821 67.4481 561968.0458 -2.4526 -2.4796 PRESSURE: 2043000 -115.515 -34.0987 -99.8624 -34.0989 -185.63 75.2276 -99.8616 75.2272 -280.336 GPRESSURE: 2043000 -81.9225 -141.762 -130.556 -29.839 -179.54 23.4517 -151.702 141.994 -217.847 PRESSAVG: 2043000 -0.935812 -15.6502 10.0792 -15.6502 -23.4442 26.8047 10.0793 26.8047 38.8325 GPRESSAVG: 2043000 -1.08128 -15.6837 10.023 -15.6821 -23.3566 27.0783 10.4408 26.833 38.8388 TIMING: 2043000 CPU: 5552.13, 0.00260349/step Wall: 5552.13, 0.00260349/step, 2.13848 hours remaining, 209.753906 MB of memory in use. ENERGY: 2043000 595.2852 1770.0045 1736.3236 94.5083 -212438.1574 18030.0702 0.0000 0.0000 34304.1642 -155907.8012 297.5035 -190211.9655 -155807.5701 298.5338 -193.8270 -159.7700 562583.4835 4.8175 4.8003 PRESSURE: 2044000 -42.8846 -19.1159 -99.1216 -19.1151 254.268 -90.7913 -99.1208 -90.7901 219.485 GPRESSURE: 2044000 46.3869 -72.0333 -52.769 34.6845 268.184 -130.713 -48.3608 -51.5752 206.663 PRESSAVG: 2044000 -11.2914 -5.49592 -10.5765 -5.49593 -20.6751 -17.8528 -10.5765 -17.8527 15.8551 GPRESSAVG: 2044000 -11.3032 -5.48409 -10.4247 -5.41027 -20.8868 -17.8226 -10.3286 -18.0651 16.0241 TIMING: 2044000 CPU: 5554.7, 0.00257214/step Wall: 5554.7, 0.00257214/step, 2.11201 hours remaining, 209.753906 MB of memory in use. ENERGY: 2044000 607.3318 1855.7181 1735.3832 98.8405 -212635.3053 18389.8122 0.0000 0.0000 34380.9302 -155567.2894 298.1693 -189948.2196 -155477.6158 297.8261 143.6227 173.7445 561067.3363 -5.3705 -5.3886 LDB: ============= START OF LOAD BALANCING ============== 5558.74 LDB: ============== END OF LOAD BALANCING =============== 5558.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5558.74 LDB: ============= START OF LOAD BALANCING ============== 5559 LDB: Largest compute 5844 load 0.020866 is 17.5% of average load 0.119029 LDB: Average compute 0.001345 is 1.1% of average load 0.119029 LDB: TIME 5559 LOAD: AVG 0.119029 MAX 0.164934 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.719 MB LDB: TIME 5559 LOAD: AVG 0.119029 MAX 0.164934 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: TIME 5559 LOAD: AVG 0.119029 MAX 0.164934 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.926 MB LDB: ============== END OF LOAD BALANCING =============== 5559 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5559.01 PRESSURE: 2045000 -119.485 -78.29 20.272 -78.2912 10.9155 21.8189 20.2717 21.8188 17.8691 GPRESSURE: 2045000 -44.9178 -132.818 4.94743 -75.284 -3.03796 34.2036 13.114 -58.124 49.2337 PRESSAVG: 2045000 12.581 -19.1867 -45.5159 -19.1867 -2.98699 -13.5738 -45.5159 -13.5738 -0.532001 GPRESSAVG: 2045000 12.6582 -19.1278 -45.0957 -19.1041 -2.84916 -13.5837 -46.2399 -13.7619 -0.828881 TIMING: 2045000 CPU: 5557.31, 0.00260327/step Wall: 5557.31, 0.00260327/step, 2.13685 hours remaining, 209.292969 MB of memory in use. ENERGY: 2045000 613.3525 1776.1700 1744.7286 98.7627 -212817.0451 18404.2809 0.0000 0.0000 34556.0452 -155623.7052 299.6879 -190179.7504 -155533.2991 298.4456 -30.2334 0.4260 561764.8647 3.0207 2.9934 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2045000 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: 2046000 -311.847 -56.0777 19.6271 -56.0782 -295.802 -277.869 19.6253 -277.87 -118.441 GPRESSURE: 2046000 -278.983 -119.14 71.1921 -23.6527 -228.589 -205.902 -42.1495 -265.852 -117.813 PRESSAVG: 2046000 8.71202 15.0383 -37.804 15.0383 -10.5193 -8.2657 -37.8039 -8.26566 7.98143 GPRESSAVG: 2046000 8.76242 15.2055 -38.2475 15.1816 -10.5877 -8.24434 -38.1113 -8.22173 7.80379 TIMING: 2046000 CPU: 5560.23, 0.0029211/step Wall: 5560.23, 0.0029211/step, 2.39693 hours remaining, 209.363281 MB of memory in use. ENERGY: 2046000 649.2002 1767.1137 1715.6099 97.8879 -212123.7041 17917.6129 0.0000 0.0000 34504.1880 -155472.0915 299.2382 -189976.2795 -155374.9276 298.5915 -242.0299 -208.4615 561615.4934 2.0581 1.9928 PRESSURE: 2047000 2.5605 44.8824 7.28486 44.8837 181.533 -76.0984 7.28568 -76.0981 69.3096 GPRESSURE: 2047000 48.3026 38.7089 47.3226 25.6615 189.455 -51.8296 14.5267 -138.222 111.148 PRESSAVG: 2047000 -10.8679 7.86068 16.9213 7.86068 26.0138 -7.30631 16.9213 -7.30629 -19.8879 GPRESSAVG: 2047000 -10.9519 7.87391 17.2706 7.9246 25.9102 -7.52076 17.2868 -7.35163 -19.7848 TIMING: 2047000 CPU: 5562.81, 0.00258344/step Wall: 5562.81, 0.00258344/step, 2.11914 hours remaining, 209.363281 MB of memory in use. ENERGY: 2047000 592.2150 1805.7963 1741.8992 96.6101 -212863.3504 18657.7555 0.0000 0.0000 34503.1336 -155465.9408 299.2291 -189969.0744 -155374.5645 298.7716 84.4679 116.3018 560298.9152 -1.5807 -1.6088 PRESSURE: 2048000 3.37413 8.29197 -121.146 8.29269 -60.1451 -1.95986 -121.147 -1.95882 -188.329 GPRESSURE: 2048000 13.2425 -122.043 -94.6149 94.4021 -68.2612 43.4429 -246.713 25.7877 -80.1415 PRESSAVG: 2048000 -31.1682 17.6742 -7.25954 17.6742 18.3945 -45.5677 -7.25957 -45.5677 12.4454 GPRESSAVG: 2048000 -31.1601 17.4255 -6.99162 17.6405 18.2967 -45.5352 -7.71129 -45.6867 12.4488 TIMING: 2048000 CPU: 5565.37, 0.00256232/step Wall: 5565.37, 0.00256232/step, 2.1011 hours remaining, 209.363281 MB of memory in use. ENERGY: 2048000 572.6773 1817.3932 1753.0645 107.6824 -212046.2753 17988.8415 0.0000 0.0000 34527.2701 -155279.3462 299.4384 -189806.6163 -155178.0800 299.4987 -81.7000 -45.0534 561544.9643 -0.1095 -0.1382 LDB: ============= START OF LOAD BALANCING ============== 5569.4 LDB: ============== END OF LOAD BALANCING =============== 5569.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5569.4 LDB: ============= START OF LOAD BALANCING ============== 5569.66 LDB: Largest compute 5842 load 0.021836 is 18.3% of average load 0.119066 LDB: Average compute 0.001346 is 1.1% of average load 0.119066 LDB: TIME 5569.66 LOAD: AVG 0.119066 MAX 0.165217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.324 MB LDB: TIME 5569.67 LOAD: AVG 0.119066 MAX 0.165217 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: TIME 5569.67 LOAD: AVG 0.119066 MAX 0.165217 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.523 MB LDB: ============== END OF LOAD BALANCING =============== 5569.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5569.67 PRESSURE: 2049000 185.91 -74.5029 -102.587 -74.5035 76.2196 -126.593 -102.588 -126.593 -34.4965 GPRESSURE: 2049000 202.783 -96.8012 -65.4521 -57.0799 87.2135 -294.501 -100.585 -20.4161 36.6455 PRESSAVG: 2049000 6.96617 16.9788 -12.3856 16.9788 17.433 -18.7292 -12.3856 -18.7292 -13.0307 GPRESSAVG: 2049000 6.78957 17.1527 -12.5305 16.7272 17.6771 -18.431 -12.0854 -18.5187 -13.0821 TIMING: 2049000 CPU: 5567.96, 0.00258419/step Wall: 5567.96, 0.00258419/step, 2.11832 hours remaining, 208.976562 MB of memory in use. ENERGY: 2049000 590.3216 1779.3048 1753.9655 107.4654 -212452.1996 18438.7341 0.0000 0.0000 34456.5241 -155325.8840 298.8248 -189782.4081 -155237.0887 299.2921 75.8775 108.8808 562765.9844 3.7895 3.7948 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2050000 WRITING COORDINATES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2050000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2050000 50.4072 -103.797 15.4468 -103.798 -283.082 -20.8409 15.4456 -20.8399 84.9435 GPRESSURE: 2050000 113.674 -123.336 -162.193 -25.6004 -269.387 -41.4809 112.202 -7.07323 98.8099 PRESSAVG: 2050000 14.3188 12.5604 20.5189 12.5604 -3.12564 4.4483 20.5189 4.44828 -6.71706 GPRESSAVG: 2050000 14.3935 12.0333 20.481 12.9424 -3.5198 4.1137 20.5994 4.50585 -6.29171 TIMING: 2050000 CPU: 5571.1, 0.0031482/step Wall: 5571.1, 0.0031482/step, 2.57978 hours remaining, 208.976562 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: 2050000 600.8844 1777.8011 1742.0350 100.8565 -212651.5272 18284.6429 0.0000 0.0000 34580.4653 -155564.8420 299.8997 -190145.3073 -155476.7491 298.9166 -49.2439 -18.9679 561083.5131 1.4920 1.5273 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2050000 PRESSURE: 2051000 46.7593 -39.9825 -39.683 -39.9816 -139.065 -82.8707 -39.6835 -82.8698 -57.7875 GPRESSURE: 2051000 79.1727 -81.4481 -131.072 17.3287 -102.047 -112.346 -45.0289 -84.2259 -23.3672 PRESSAVG: 2051000 3.57549 8.46158 39.1679 8.46161 0.573318 30.568 39.1679 30.5681 28.7102 GPRESSAVG: 2051000 3.99071 8.90968 39.3296 8.25436 0.774833 30.7624 39.3288 30.3472 28.1938 TIMING: 2051000 CPU: 5581.5, 0.0103907/step Wall: 5581.5, 0.0103907/step, 8.51175 hours remaining, 208.976562 MB of memory in use. ENERGY: 2051000 571.9082 1812.7600 1731.2247 108.0882 -212424.2048 18171.0086 0.0000 0.0000 34614.6775 -155414.5375 300.1964 -190029.2150 -155321.8450 299.1790 -50.0311 -15.4138 562538.2854 10.9530 10.9864 PRESSURE: 2052000 -191.937 97.425 -78.0866 97.4255 -172.304 55.7763 -78.0862 55.7764 4.98663 GPRESSURE: 2052000 -122.453 52.3043 -61.0281 148.828 -139.27 132.225 -55.3568 60.2499 -10.8169 PRESSAVG: 2052000 -13.3423 48.8849 -13.4624 48.8849 -12.2275 -6.8356 -13.4624 -6.83563 23.2412 GPRESSAVG: 2052000 -13.3149 48.7113 -13.4574 49.1202 -12.177 -6.94036 -13.5165 -6.41951 23.1951 TIMING: 2052000 CPU: 5584.06, 0.00256748/step Wall: 5584.06, 0.00256748/step, 2.10248 hours remaining, 208.976562 MB of memory in use. ENERGY: 2052000 597.8350 1827.1445 1717.4255 98.0068 -212032.8452 18021.3278 0.0000 0.0000 34621.9395 -155149.1662 300.2594 -189771.1056 -155054.9476 299.4354 -119.7515 -90.8466 561310.5806 -0.7762 -0.7656 LDB: ============= START OF LOAD BALANCING ============== 5588.09 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5588.09 LDB: =============== DONE WITH MIGRATION ================ 5588.09 LDB: ============= START OF LOAD BALANCING ============== 5588.35 LDB: Largest compute 5842 load 0.022123 is 18.6% of average load 0.118932 LDB: Average compute 0.001351 is 1.1% of average load 0.118932 LDB: TIME 5588.36 LOAD: AVG 0.118932 MAX 0.164377 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.008 MB LDB: TIME 5588.36 LOAD: AVG 0.118932 MAX 0.164377 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 5588.36 LOAD: AVG 0.118932 MAX 0.164377 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: ============== END OF LOAD BALANCING =============== 5588.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5588.36 PRESSURE: 2053000 35.867 -76.7778 -231.318 -76.7779 11.8987 83.9717 -231.319 83.9713 -20.4044 GPRESSURE: 2053000 79.1204 -6.51354 -199.616 -40.1701 89.34 204.35 -252.882 128.191 -36.4834 PRESSAVG: 2053000 -51.0244 13.1763 -8.64076 13.1763 38.3575 2.45929 -8.64076 2.45925 41.149 GPRESSAVG: 2053000 -51.1543 13.3982 -8.33445 13.0026 38.3065 2.45156 -8.55292 2.43019 41.4858 TIMING: 2053000 CPU: 5586.66, 0.00259372/step Wall: 5586.66, 0.00259372/step, 2.12325 hours remaining, 209.378906 MB of memory in use. ENERGY: 2053000 577.1719 1809.5145 1743.4110 101.7647 -212003.9988 18045.2839 0.0000 0.0000 34577.4423 -155149.4105 299.8735 -189726.8528 -155055.2194 299.7059 9.1204 43.9923 560866.4665 9.4940 9.5460 PRESSURE: 2054000 110.445 108.527 41.2511 108.527 146.958 14.3082 41.2521 14.309 -173.717 GPRESSURE: 2054000 171.454 200.325 92.3695 80.9505 156.661 31.142 -2.76377 34.4248 -133.145 PRESSAVG: 2054000 15.231 7.58862 -32.3805 7.58865 9.28451 -6.85425 -32.3805 -6.85426 -28.6212 GPRESSAVG: 2054000 15.3845 7.37439 -32.7032 7.8532 9.23273 -6.56927 -32.2016 -7.05724 -28.6774 TIMING: 2054000 CPU: 5589.25, 0.00258823/step Wall: 5589.25, 0.00258823/step, 2.11804 hours remaining, 209.378906 MB of memory in use. ENERGY: 2054000 613.5923 1845.6536 1717.6211 104.1023 -212666.3712 18585.4120 0.0000 0.0000 34484.2021 -155315.7878 299.0649 -189799.9899 -155224.5676 299.4968 27.8955 64.9903 562547.0471 -1.3686 -1.3534 PRESSURE: 2055000 -404.342 80.8462 -176.168 80.8472 -124.245 114.039 -176.168 114.04 -240.077 GPRESSURE: 2055000 -383.434 71.0584 -182.289 32.6616 -94.0489 90.6295 -203.863 117.1 -192.385 PRESSAVG: 2055000 -18.2348 28.451 -16.268 28.451 15.6608 -12.0526 -16.2679 -12.0526 3.48596 GPRESSAVG: 2055000 -18.1739 28.6494 -16.0981 28.3974 15.5039 -12.5249 -16.6265 -11.8227 3.4384 TIMING: 2055000 CPU: 5591.82, 0.00257717/step Wall: 5591.82, 0.00257717/step, 2.10827 hours remaining, 209.378906 MB of memory in use. ENERGY: 2055000 609.4445 1870.4798 1716.5028 100.7439 -212147.7463 17997.3005 0.0000 0.0000 34624.8772 -155228.3975 300.2849 -189853.2747 -155130.7444 299.5352 -256.2212 -223.2893 562773.0046 0.3040 0.2561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2055000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2055000 WRITING COORDINATES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2056000 -244.912 -45.8541 42.5326 -45.8547 24.4523 103.815 42.5308 103.815 -289.045 GPRESSURE: 2056000 -241.703 -66.5514 16.9943 -70.221 102.707 81.6236 47.4684 95.8632 -258.008 PRESSAVG: 2056000 -10.1232 18.9979 -21.9789 18.998 33.0185 -10.0693 -21.9789 -10.0693 -13.7608 GPRESSAVG: 2056000 -10.1713 19.0032 -22.0979 18.7154 32.9884 -9.82826 -22.0277 -10.1134 -14.0336 TIMING: 2056000 CPU: 5594.56, 0.00273867/step Wall: 5594.56, 0.00273867/step, 2.23962 hours remaining, 209.378906 MB of memory in use. ENERGY: 2056000 617.3820 1757.7988 1728.1115 99.1075 -212128.3182 17919.2657 0.0000 0.0000 34874.7157 -155131.9369 302.4516 -190006.6526 -155039.3549 299.6987 -169.8348 -132.3346 560250.2750 3.0448 2.9279 LDB: ============= START OF LOAD BALANCING ============== 5598.59 LDB: ============== END OF LOAD BALANCING =============== 5598.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5598.6 LDB: ============= START OF LOAD BALANCING ============== 5598.86 LDB: Largest compute 5842 load 0.020567 is 17.3% of average load 0.119057 LDB: Average compute 0.001350 is 1.1% of average load 0.119057 LDB: TIME 5598.86 LOAD: AVG 0.119057 MAX 0.166543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.488 MB LDB: TIME 5598.86 LOAD: AVG 0.119057 MAX 0.166543 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: TIME 5598.86 LOAD: AVG 0.119057 MAX 0.166543 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.559 MB LDB: ============== END OF LOAD BALANCING =============== 5598.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5598.87 PRESSURE: 2057000 -222.969 134.773 -29.2851 134.773 -51.0906 -22.1505 -29.285 -22.1519 154.273 GPRESSURE: 2057000 -210.134 115.773 -86.9833 167.302 22.9007 -45.7258 -26.4384 -90.6012 168.783 PRESSAVG: 2057000 -15.6536 -6.07305 -5.62424 -6.07307 25.6419 -19.573 -5.62423 -19.5729 11.659 GPRESSAVG: 2057000 -15.8214 -6.1348 -6.19038 -5.86941 25.8445 -19.8921 -5.36603 -19.8498 11.5524 TIMING: 2057000 CPU: 5597.15, 0.00259331/step Wall: 5597.15, 0.00259331/step, 2.12003 hours remaining, 209.750000 MB of memory in use. ENERGY: 2057000 632.3598 1832.8426 1712.6389 107.9906 -212092.7044 18188.1786 0.0000 0.0000 34547.6668 -155071.0271 299.6153 -189618.6939 -154979.8282 300.1265 -39.9291 -6.1501 562462.6356 7.2157 7.1918 PRESSURE: 2058000 33.349 -194.939 89.7672 -194.94 86.7265 -46.8075 89.7676 -46.8056 -166.055 GPRESSURE: 2058000 53.0841 -129.025 8.84377 -150.357 138.156 -33.206 162.702 0.51393 -144.063 PRESSAVG: 2058000 -20.2746 -20.5459 -11.4961 -20.5459 25.4961 -3.70951 -11.4961 -3.70957 -1.17928 GPRESSAVG: 2058000 -20.3854 -20.0341 -11.1293 -20.8319 25.5037 -3.2552 -11.2975 -3.29395 -1.03443 TIMING: 2058000 CPU: 5599.73, 0.00257375/step Wall: 5599.73, 0.00257375/step, 2.10332 hours remaining, 209.750000 MB of memory in use. ENERGY: 2058000 573.9096 1796.0790 1723.1776 96.6657 -212496.4771 18243.2086 0.0000 0.0000 34689.6956 -155373.7408 300.8470 -190063.4365 -155274.7017 299.6729 -15.3266 15.7257 559684.4913 1.3474 1.3613 PRESSURE: 2059000 -6.79852 -57.7206 13.8697 -57.7204 -47.6099 -140.296 13.8696 -140.295 -249.295 GPRESSURE: 2059000 -35.3553 -27.3501 5.46517 -159.687 -18.2231 -116.146 51.8687 -207.371 -155.619 PRESSAVG: 2059000 5.33093 -17.7976 4.44511 -17.7976 13.7304 -43.164 4.44509 -43.164 -4.36916 GPRESSAVG: 2059000 5.18045 -17.9464 4.66924 -17.3572 13.6746 -43.1903 4.31486 -43.3883 -4.38111 TIMING: 2059000 CPU: 5602.3, 0.0025685/step Wall: 5602.3, 0.0025685/step, 2.09832 hours remaining, 209.750000 MB of memory in use. ENERGY: 2059000 618.9740 1761.1812 1701.5196 97.4177 -212257.7826 18246.6550 0.0000 0.0000 34457.2181 -155374.8171 298.8309 -189832.0352 -155276.2420 298.9742 -101.2345 -69.7324 562239.7544 4.8974 4.8246 PRESSURE: 2060000 -107.652 -80.3861 130.903 -80.3847 117.329 63.5678 130.904 63.5689 -185.95 GPRESSURE: 2060000 -71.1126 -33.1092 109.17 -153.24 149.528 37.3286 114.325 19.4415 -156.228 PRESSAVG: 2060000 18.0967 11.526 51.616 11.526 -9.05084 -16.6457 51.616 -16.6456 -3.8988 GPRESSAVG: 2060000 18.097 11.8764 51.5414 11.2512 -9.07625 -16.7327 51.62 -16.8398 -3.66182 TIMING: 2060000 CPU: 5604.87, 0.00257136/step Wall: 5604.87, 0.00257136/step, 2.09994 hours remaining, 209.750000 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: 2060000 607.7092 1816.4165 1734.9486 108.8875 -212485.4624 18271.4905 0.0000 0.0000 34549.2185 -155396.7915 299.6287 -189946.0100 -155301.3670 298.9913 -58.7576 -25.9374 561614.2373 1.7157 1.7863 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 ============== 5608.95 LDB: ============== END OF LOAD BALANCING =============== 5608.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5608.96 LDB: ============= START OF LOAD BALANCING ============== 5609.21 LDB: Largest compute 5842 load 0.022078 is 18.5% of average load 0.119064 LDB: Average compute 0.001348 is 1.1% of average load 0.119064 LDB: TIME 5609.22 LOAD: AVG 0.119064 MAX 0.165169 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.336 MB LDB: TIME 5609.22 LOAD: AVG 0.119064 MAX 0.165169 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: TIME 5609.22 LOAD: AVG 0.119064 MAX 0.165169 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: ============== END OF LOAD BALANCING =============== 5609.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5609.22 PRESSURE: 2061000 -203.773 151.85 -64.7827 151.851 27.1716 10.0815 -64.7813 10.0816 -67.1161 GPRESSURE: 2061000 -185.014 98.5087 3.6708 127.018 133.233 -59.9921 -99.8716 110.208 -91.5077 PRESSAVG: 2061000 3.6311 -9.03355 -4.05251 -9.03353 -14.3906 -19.8692 -4.05252 -19.8693 7.84476 GPRESSAVG: 2061000 3.70709 -9.29977 -3.61221 -8.92683 -14.2943 -20.686 -4.33681 -19.3085 7.39498 TIMING: 2061000 CPU: 5607.52, 0.00264953/step Wall: 5607.52, 0.00264953/step, 2.16304 hours remaining, 209.617188 MB of memory in use. ENERGY: 2061000 588.6018 1836.4174 1740.2069 108.2388 -212242.7741 18329.4933 0.0000 0.0000 34528.8782 -155110.9375 299.4523 -189639.8158 -155023.8853 300.1209 -81.2390 -47.7629 565052.5858 -0.9716 -1.0641 PRESSURE: 2062000 161.631 13.9846 72.4907 13.985 149.504 -32.5859 72.492 -32.5858 123.735 GPRESSURE: 2062000 116.478 -16.4801 -5.69083 -35.1129 212.299 -74.1992 86.474 -51.7339 201.168 PRESSAVG: 2062000 -0.222193 18.9527 8.12486 18.9527 14.977 -5.41656 8.1249 -5.41658 -2.74985 GPRESSAVG: 2062000 -0.491387 19.034 7.55046 18.9516 15.0319 -4.74706 8.15065 -6.0368 -2.49113 TIMING: 2062000 CPU: 5610.09, 0.00257101/step Wall: 5610.09, 0.00257101/step, 2.09823 hours remaining, 209.687500 MB of memory in use. ENERGY: 2062000 594.9060 1798.9079 1744.1413 92.5104 -212751.5386 18616.5861 0.0000 0.0000 34586.9662 -155317.5208 299.9561 -189904.4870 -155228.8036 300.0424 144.9565 176.6483 561518.9226 4.0016 4.0165 PRESSURE: 2063000 -55.4142 -6.38767 -21.4727 -6.38849 -4.38299 41.5679 -21.4719 41.568 135.662 GPRESSURE: 2063000 1.08131 46.5412 -17.1155 -13.5381 38.5134 126.282 17.0829 -4.46542 128.266 PRESSAVG: 2063000 -7.22489 -6.65474 -7.05292 -6.65477 2.21421 2.97018 -7.05292 2.97016 1.98661 GPRESSAVG: 2063000 -6.85078 -6.9568 -7.08995 -6.47091 1.79911 2.97228 -6.93218 3.00508 1.82374 TIMING: 2063000 CPU: 5612.66, 0.00257422/step Wall: 5612.66, 0.00257422/step, 2.10014 hours remaining, 209.687500 MB of memory in use. ENERGY: 2063000 580.8525 1773.1923 1716.4438 88.0334 -212365.7038 18361.8434 0.0000 0.0000 34498.3587 -155346.9796 299.1877 -189845.3383 -155250.3015 299.7778 25.2883 55.9536 561312.1901 -1.0080 -1.0760 PRESSURE: 2064000 49.6456 -66.7511 -17.323 -66.7517 204.335 -47.8232 -17.3227 -47.8234 122.223 GPRESSURE: 2064000 121.068 -79.1018 1.06615 -104.144 219.911 -9.79165 -116.452 -48.4436 133.38 PRESSAVG: 2064000 8.9607 -7.67463 2.83531 -7.67459 -4.24858 -22.6372 2.83533 -22.6372 17.442 GPRESSAVG: 2064000 8.67078 -7.69636 2.83698 -7.8147 -3.98523 -22.5679 2.80318 -22.6083 17.4789 TIMING: 2064000 CPU: 5615.23, 0.00256795/step Wall: 5615.23, 0.00256795/step, 2.0943 hours remaining, 209.687500 MB of memory in use. ENERGY: 2064000 586.1242 1776.8923 1748.1324 93.6235 -212684.8570 18519.7990 0.0000 0.0000 34372.1288 -155588.1568 298.0929 -189960.2856 -155498.3314 299.3193 125.4013 158.1198 560680.8462 7.3847 7.3882 LDB: ============= START OF LOAD BALANCING ============== 5619.26 LDB: ============== END OF LOAD BALANCING =============== 5619.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5619.26 LDB: ============= START OF LOAD BALANCING ============== 5619.52 LDB: Largest compute 5842 load 0.021672 is 18.2% of average load 0.119014 LDB: Average compute 0.001346 is 1.1% of average load 0.119014 LDB: TIME 5619.52 LOAD: AVG 0.119014 MAX 0.171453 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.676 MB LDB: TIME 5619.52 LOAD: AVG 0.119014 MAX 0.171453 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.879 MB LDB: TIME 5619.52 LOAD: AVG 0.119014 MAX 0.171453 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5619.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5619.53 PRESSURE: 2065000 249.841 330.31 41.605 330.309 -129.288 -50.8741 41.6046 -50.8746 -104.61 GPRESSURE: 2065000 237.485 259.542 14.8574 299.564 -46.3586 -101.593 10.7359 9.85172 -82.7763 PRESSAVG: 2065000 0.580683 -9.79623 -10.229 -9.79624 -7.66914 -13.4622 -10.229 -13.4622 12.7361 GPRESSAVG: 2065000 0.74293 -10.19 -9.91932 -9.44968 -7.81573 -13.4112 -10.5706 -13.7476 12.4973 TIMING: 2065000 CPU: 5617.82, 0.00259133/step Wall: 5617.82, 0.00259133/step, 2.11266 hours remaining, 209.117188 MB of memory in use. ENERGY: 2065000 621.1222 1856.6806 1746.9639 105.5207 -212633.3000 18320.4713 0.0000 0.0000 34459.9765 -155522.5647 298.8548 -189982.5413 -155440.7140 298.2832 5.3143 36.1169 560653.9577 1.8825 1.8082 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 -93.8952 -108.218 38.0363 -108.219 -21.839 143.883 38.0366 143.884 205.077 GPRESSURE: 2066000 -8.70637 -43.9868 -26.7606 -130.24 -28.9765 114.302 117.535 117.668 221.584 PRESSAVG: 2066000 11.9345 26.1211 -2.42729 26.1211 -33.0889 21.4305 -2.42726 21.4304 31.734 GPRESSAVG: 2066000 12.0772 26.3923 -2.81411 25.6527 -33.0268 21.1673 -2.05979 21.8291 31.6964 TIMING: 2066000 CPU: 5620.44, 0.00261619/step Wall: 5620.44, 0.00261619/step, 2.13219 hours remaining, 209.308594 MB of memory in use. ENERGY: 2066000 592.3410 1777.9649 1701.9174 111.1932 -212263.9924 18438.2526 0.0000 0.0000 34257.7984 -155384.5248 297.1014 -189642.3232 -155291.8770 298.8991 29.7808 61.3004 562163.7013 3.5266 3.5822 PRESSURE: 2067000 137.364 -105.363 -86.3378 -105.363 -134.402 -171.682 -86.3381 -171.681 100.374 GPRESSURE: 2067000 136.408 -13.1216 -44.037 -129.286 -63.6254 -146.086 -113.416 -186.325 123.488 PRESSAVG: 2067000 -21.4153 -21.4323 -17.7013 -21.4323 -0.252556 -22.0437 -17.7013 -22.0437 13.0494 GPRESSAVG: 2067000 -21.5936 -21.3646 -17.4783 -21.2364 -0.390615 -22.3018 -18.0396 -22.0584 13.458 TIMING: 2067000 CPU: 5623.01, 0.00256884/step Wall: 5623.01, 0.00256884/step, 2.09289 hours remaining, 209.308594 MB of memory in use. ENERGY: 2067000 597.6388 1773.8825 1746.0298 101.3707 -212387.8252 18175.8932 0.0000 0.0000 34701.7191 -155291.2911 300.9513 -189993.0102 -155200.6507 299.3390 34.4455 65.4234 560571.3063 -2.8728 -2.8421 PRESSURE: 2068000 -221.315 68.183 1.15123 68.1828 38.4484 -59.2364 1.15081 -59.2359 -254.806 GPRESSURE: 2068000 -155.678 57.9436 -104.519 89.5081 78.4566 -15.1511 163.884 -107.175 -271.23 PRESSAVG: 2068000 -4.3138 -0.143095 -19.8657 -0.143158 -4.05957 -32.6089 -19.8658 -32.6089 10.6014 GPRESSAVG: 2068000 -4.4898 -0.101307 -19.9325 -0.386005 -3.98323 -32.1924 -19.5115 -32.5602 10.4279 TIMING: 2068000 CPU: 5625.57, 0.00256385/step Wall: 5625.57, 0.00256385/step, 2.08812 hours remaining, 209.308594 MB of memory in use. ENERGY: 2068000 619.5313 1775.8363 1749.0475 113.2778 -211929.2624 18051.3985 0.0000 0.0000 34386.1464 -155234.0245 298.2145 -189620.1710 -155135.2914 299.9293 -145.8910 -116.1507 562199.3765 0.7427 0.6516 LDB: ============= START OF LOAD BALANCING ============== 5629.6 LDB: ============== END OF LOAD BALANCING =============== 5629.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5629.6 LDB: ============= START OF LOAD BALANCING ============== 5629.85 LDB: Largest compute 5842 load 0.021567 is 18.1% of average load 0.119133 LDB: Average compute 0.001346 is 1.1% of average load 0.119133 LDB: TIME 5629.86 LOAD: AVG 0.119133 MAX 0.170758 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.945 MB LDB: TIME 5629.86 LOAD: AVG 0.119133 MAX 0.170758 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.02 MB LDB: TIME 5629.86 LOAD: AVG 0.119133 MAX 0.170758 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5629.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5629.86 PRESSURE: 2069000 -388.617 -133.745 -6.57119 -133.745 -17.3661 85.6255 -6.57154 85.6262 -122.324 GPRESSURE: 2069000 -390.432 -86.8195 -22.0054 -157.908 34.1529 41.0007 -33.2935 65.5479 -76.0359 PRESSAVG: 2069000 -15.6714 -16.5548 22.5694 -16.5548 -6.35933 -28.4434 22.5695 -28.4434 2.74432 GPRESSAVG: 2069000 -15.8491 -16.904 22.7876 -16.1294 -6.27668 -28.8494 22.161 -28.4928 2.74569 TIMING: 2069000 CPU: 5628.15, 0.00257719/step Wall: 5628.15, 0.00257719/step, 2.09826 hours remaining, 209.234375 MB of memory in use. ENERGY: 2069000 596.3480 1817.7704 1754.2539 89.5216 -212119.7927 17987.6795 0.0000 0.0000 34485.1906 -155389.0287 299.0735 -189874.2192 -155290.8506 299.4319 -176.1023 -144.1051 562566.0579 -6.4288 -6.4600 PRESSURE: 2070000 -129.461 -4.54303 87.5218 -4.54318 12.0948 -68.9132 87.5222 -68.9127 -25.5948 GPRESSURE: 2070000 -133.127 -90.0259 121.07 -39.3685 45.3868 -79.7944 28.5146 -174.976 38.5356 PRESSAVG: 2070000 -28.264 7.60543 3.309 7.60546 -30.2571 -8.736 3.30902 -8.73603 53.3002 GPRESSAVG: 2070000 -28.2983 8.01614 3.3937 7.17881 -30.4462 -8.45567 3.51722 -8.59473 53.272 TIMING: 2070000 CPU: 5630.72, 0.00257167/step Wall: 5630.72, 0.00257167/step, 2.09306 hours remaining, 209.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2070000 616.6930 1820.9054 1756.3724 114.0626 -212792.5004 18308.3658 0.0000 0.0000 34690.1830 -155485.9183 300.8513 -190176.1012 -155393.0319 298.8038 -47.6537 -16.4016 561558.1783 -1.7403 -1.8242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2070000 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: 2071000 -70.4228 121.296 -41.931 121.295 -257.66 -107.275 -41.9309 -107.277 -247.717 GPRESSURE: 2071000 -73.9133 110.553 -71.9843 88.8517 -182.353 -121.272 18.5321 -76.9962 -217.47 PRESSAVG: 2071000 -21.7367 -20.1561 7.41174 -20.1561 -7.15625 -31.7144 7.41177 -31.7144 28.6962 GPRESSAVG: 2071000 -21.7339 -20.553 7.45615 -19.9765 -7.14955 -31.5953 7.51196 -31.6384 28.6114 TIMING: 2071000 CPU: 5633.32, 0.00259556/step Wall: 5633.32, 0.00259556/step, 2.11178 hours remaining, 209.378906 MB of memory in use. ENERGY: 2071000 608.6086 1783.6327 1720.7598 88.2613 -212229.6036 18133.5284 0.0000 0.0000 34242.2263 -155652.5865 296.9663 -189894.8128 -155557.2462 298.8341 -191.9334 -157.9123 561811.4014 -0.0656 -0.0907 PRESSURE: 2072000 -95.999 50.8656 -91.313 50.8656 45.0588 10.2323 -91.3127 10.2334 -19.332 GPRESSURE: 2072000 -29.4274 141.794 -157.583 -16.9819 79.3353 -35.3949 -25.6817 19.151 -22.3247 PRESSAVG: 2072000 -16.5453 15.3534 -24.314 15.3535 -6.67054 21.4399 -24.314 21.4399 19.5587 GPRESSAVG: 2072000 -16.2762 15.345 -24.2687 15.2367 -6.7161 21.7675 -24.0947 21.2478 19.349 TIMING: 2072000 CPU: 5635.88, 0.00256863/step Wall: 5635.88, 0.00256863/step, 2.08915 hours remaining, 209.378906 MB of memory in use. ENERGY: 2072000 632.4827 1799.4659 1747.5564 102.0541 -212592.5061 18279.9442 0.0000 0.0000 34273.3253 -155757.6776 297.2361 -190031.0028 -155666.5410 298.1592 -23.4241 9.1944 560394.9927 -1.2190 -1.2145 LDB: ============= START OF LOAD BALANCING ============== 5639.91 LDB: ============== END OF LOAD BALANCING =============== 5639.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5639.91 LDB: ============= START OF LOAD BALANCING ============== 5640.17 LDB: Largest compute 5842 load 0.019847 is 16.7% of average load 0.119015 LDB: Average compute 0.001338 is 1.1% of average load 0.119015 LDB: TIME 5640.18 LOAD: AVG 0.119015 MAX 0.173162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.234 MB LDB: TIME 5640.18 LOAD: AVG 0.119015 MAX 0.173162 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.434 MB LDB: TIME 5640.18 LOAD: AVG 0.119015 MAX 0.173162 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.434 MB LDB: ============== END OF LOAD BALANCING =============== 5640.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5640.18 PRESSURE: 2073000 166.819 19.2168 -8.21678 19.2168 23.1755 50.7699 -8.21645 50.7689 -40.5244 GPRESSURE: 2073000 153.637 4.16171 -69.5339 105.069 85.4307 86.2841 1.37832 68.8358 5.34067 PRESSAVG: 2073000 17.7755 -12.2965 -11.9136 -12.2965 -19.8391 33.7113 -11.9136 33.7113 7.0328 GPRESSAVG: 2073000 17.7616 -12.3674 -11.8344 -12.3293 -19.8383 33.4697 -12.0592 33.8828 7.16391 TIMING: 2073000 CPU: 5638.47, 0.00258736/step Wall: 5638.47, 0.00258736/step, 2.10366 hours remaining, 208.347656 MB of memory in use. ENERGY: 2073000 601.7211 1776.3238 1762.5290 97.5713 -212444.8266 18450.1440 0.0000 0.0000 34290.4948 -155466.0425 297.3850 -189756.5373 -155369.4678 298.9137 49.8234 81.4693 562710.1909 1.6564 1.6957 PRESSURE: 2074000 -16.9829 -12.0308 -176.421 -12.0303 -91.529 -69.2885 -176.421 -69.2881 -109.159 GPRESSURE: 2074000 88.4634 -61.2642 -213.676 30.8178 -91.3098 9.52854 -86.9651 -80.5874 -113.818 PRESSAVG: 2074000 -18.8302 -7.90186 3.59629 -7.90185 -7.46283 3.42448 3.59631 3.42445 13.3731 GPRESSAVG: 2074000 -18.6607 -7.32104 3.41865 -8.42698 -7.50582 3.42178 3.89542 3.47402 13.4368 TIMING: 2074000 CPU: 5641.04, 0.00256922/step Wall: 5641.04, 0.00256922/step, 2.0882 hours remaining, 208.347656 MB of memory in use. ENERGY: 2074000 578.8241 1782.4267 1732.6304 97.2250 -212737.2977 18418.1896 0.0000 0.0000 34616.9139 -155511.0881 300.2158 -190128.0020 -155415.7442 299.1390 -72.5570 -38.8883 561283.6563 -4.3066 -4.2432 PRESSURE: 2075000 -96.6991 140.517 -102.365 140.517 -85.1757 55.3809 -102.365 55.3794 264.045 GPRESSURE: 2075000 -55.479 148.443 -84.7945 91.6296 -17.2217 145.367 -171.546 57.2196 265.468 PRESSAVG: 2075000 16.0726 37.0356 -12.8664 37.0356 -32.9961 -14.0045 -12.8664 -14.0045 18.2215 GPRESSAVG: 2075000 15.7725 36.624 -12.8129 37.5586 -32.7229 -14.327 -13.0006 -14.0176 18.1411 TIMING: 2075000 CPU: 5643.61, 0.00257303/step Wall: 5643.61, 0.00257303/step, 2.09059 hours remaining, 208.347656 MB of memory in use. ENERGY: 2075000 629.0608 1792.5316 1693.0279 111.3042 -212322.2051 18302.9769 0.0000 0.0000 34437.8320 -155355.4717 298.6627 -189793.3037 -155263.9235 299.0654 27.3902 64.2557 561556.6547 0.4327 0.3969 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 -240.764 -2.45982 -13.3078 -2.46068 -370.612 -28.3429 -13.3073 -28.3415 -304.678 GPRESSURE: 2076000 -195.443 -33.5168 60.0603 1.38873 -350.314 -36.8065 69.8545 -15.91 -267.16 PRESSAVG: 2076000 46.8486 -6.4418 -13.0497 -6.44182 -32.3908 12.8749 -13.0497 12.8749 -1.47485 GPRESSAVG: 2076000 46.8558 -6.75535 -13.2508 -6.05755 -32.3287 13.2989 -12.8044 12.9691 -1.76881 TIMING: 2076000 CPU: 5646.23, 0.00262144/step Wall: 5646.23, 0.00262144/step, 2.12919 hours remaining, 208.472656 MB of memory in use. ENERGY: 2076000 636.3056 1790.6156 1712.1797 111.7871 -211485.9772 17755.6065 0.0000 0.0000 34475.7305 -155003.7522 298.9914 -189479.4828 -154905.6062 300.0376 -305.3511 -270.9725 561465.4782 4.3277 4.2528 LDB: ============= START OF LOAD BALANCING ============== 5650.26 LDB: ============== END OF LOAD BALANCING =============== 5650.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5650.26 LDB: ============= START OF LOAD BALANCING ============== 5650.52 LDB: Largest compute 5842 load 0.021266 is 17.9% of average load 0.119070 LDB: Average compute 0.001338 is 1.1% of average load 0.119070 LDB: TIME 5650.53 LOAD: AVG 0.11907 MAX 0.171343 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.582 MB LDB: TIME 5650.53 LOAD: AVG 0.11907 MAX 0.171343 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.781 MB LDB: TIME 5650.53 LOAD: AVG 0.11907 MAX 0.171343 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.781 MB LDB: ============== END OF LOAD BALANCING =============== 5650.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5650.53 PRESSURE: 2077000 12.077 62.7326 310.956 62.7339 103.111 -120.943 310.956 -120.943 -68.305 GPRESSURE: 2077000 39.4826 17.384 299.523 45.1985 133.512 -98.5246 249.9 -172.031 -19.3531 PRESSAVG: 2077000 12.3907 6.63348 1.54074 6.63351 -34.8598 6.43521 1.54074 6.43519 39.8189 GPRESSAVG: 2077000 12.4668 7.01182 2.00991 6.58925 -35.213 6.45969 1.41518 6.84727 40.0175 TIMING: 2077000 CPU: 5648.82, 0.00258507/step Wall: 5648.82, 0.00258507/step, 2.09893 hours remaining, 211.488281 MB of memory in use. ENERGY: 2077000 613.0587 1773.3874 1746.9909 92.2344 -211758.9874 18186.4793 0.0000 0.0000 34572.9758 -154773.8608 299.8348 -189346.8366 -154687.2180 300.6678 15.6278 51.2138 563532.0015 5.7833 5.7571 PRESSURE: 2078000 -205.812 55.2185 111.567 55.2198 108.019 -94.8472 111.566 -94.8481 -122.404 GPRESSURE: 2078000 -210.163 74.9877 75.2708 51.8409 104.096 -67.2503 105.852 -116.525 -21.0097 PRESSAVG: 2078000 27.1586 -10.2712 20.161 -10.2712 -14.2706 -8.90698 20.161 -8.90698 10.9344 GPRESSAVG: 2078000 27.0036 -10.2585 19.6951 -10.7522 -14.2487 -9.28904 20.2387 -8.55752 11.1376 TIMING: 2078000 CPU: 5651.39, 0.00256578/step Wall: 5651.39, 0.00256578/step, 2.08255 hours remaining, 211.558594 MB of memory in use. ENERGY: 2078000 591.9340 1773.4586 1720.8826 112.8561 -211736.7731 18233.8514 0.0000 0.0000 34671.7850 -154632.0054 300.6917 -189303.7904 -154535.9108 300.4684 -73.3991 -42.3590 565297.4967 7.9408 7.9642 PRESSURE: 2079000 193.605 145.506 -194.916 145.505 32.0552 69.1634 -194.915 69.1638 505.25 GPRESSURE: 2079000 304.302 125.739 -166.15 146.874 70.3479 21.5855 -142.802 27.7933 450.598 PRESSAVG: 2079000 -40.0879 4.19099 -21.6153 4.19101 -14.6255 2.54832 -21.6153 2.54835 41.2934 GPRESSAVG: 2079000 -39.8329 4.09269 -21.1573 4.6351 -14.5067 2.80876 -21.7073 2.15297 41.0101 TIMING: 2079000 CPU: 5653.96, 0.00257163/step Wall: 5653.96, 0.00257163/step, 2.08659 hours remaining, 211.558594 MB of memory in use. ENERGY: 2079000 607.2491 1753.8620 1722.9518 94.2527 -213067.1048 18813.5758 0.0000 0.0000 34752.2350 -155322.9783 301.3894 -190075.2133 -155235.1223 299.7103 243.6365 275.0827 561861.2935 -4.4733 -4.4432 PRESSURE: 2080000 -14.9191 -66.9579 -66.9096 -66.9589 58.4094 -130.308 -66.9102 -130.308 -97.1779 GPRESSURE: 2080000 3.08531 -91.84 -83.4658 -118.974 91.1162 -190.394 1.84447 -44.0891 -52.5531 PRESSAVG: 2080000 15.8354 23.5815 -3.33159 23.5816 -14.7702 -4.67286 -3.3316 -4.67291 4.13824 GPRESSAVG: 2080000 15.8418 23.7403 -3.55268 23.1126 -14.9187 -4.73295 -3.26713 -4.52834 4.49462 TIMING: 2080000 CPU: 5656.53, 0.00257007/step Wall: 5656.53, 0.00257007/step, 2.08461 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: 2080000 598.0485 1796.4313 1729.3798 97.9456 -212266.8311 18208.8273 0.0000 0.0000 34427.4357 -155408.7629 298.5726 -189836.1986 -155311.3463 299.2516 -17.8959 13.8828 562379.5830 1.7345 1.8059 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 ============== 5661.02 LDB: ============== END OF LOAD BALANCING =============== 5661.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5661.02 LDB: ============= START OF LOAD BALANCING ============== 5661.28 LDB: Largest compute 5842 load 0.021468 is 18.0% of average load 0.119047 LDB: Average compute 0.001340 is 1.1% of average load 0.119047 LDB: TIME 5661.28 LOAD: AVG 0.119047 MAX 0.171717 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 5661.28 LOAD: AVG 0.119047 MAX 0.171717 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 5661.28 LOAD: AVG 0.119047 MAX 0.171717 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5661.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5661.29 PRESSURE: 2081000 -306.959 -123.356 48.7881 -123.355 251.163 13.9122 48.7887 13.9126 -205.526 GPRESSURE: 2081000 -296.241 -179.777 -48.8977 -115.693 280.291 -48.2182 156.531 22.357 -137.548 PRESSAVG: 2081000 -15.9548 -22.8005 2.23718 -22.8005 -23.2555 13.1739 2.23719 13.1739 33.5403 GPRESSAVG: 2081000 -15.8306 -22.8937 2.32446 -22.2877 -23.295 13.1009 1.74375 13.4802 33.5858 TIMING: 2081000 CPU: 5659.58, 0.00305244/step Wall: 5659.58, 0.00305244/step, 2.47502 hours remaining, 208.914062 MB of memory in use. ENERGY: 2081000 585.7612 1816.5730 1712.6326 109.5155 -212630.5118 18362.0151 0.0000 0.0000 34696.2880 -155347.7265 300.9042 -190044.0145 -155247.0997 298.8320 -87.1075 -51.1660 562064.5413 -1.8900 -1.8466 PRESSURE: 2082000 -62.7396 89.8119 -121.926 89.8119 3.77389 -102.921 -121.926 -102.919 -101.924 GPRESSURE: 2082000 -26.5925 128.634 4.14389 77.8174 -7.47027 -88.8772 -220.145 -73.8756 -29.5749 PRESSAVG: 2082000 -22.6665 -9.02489 -22.3421 -9.02489 48.5873 22.8876 -22.3422 22.8876 -17.0143 GPRESSAVG: 2082000 -22.7336 -9.18231 -22.5634 -9.01062 48.7927 23.213 -21.9926 22.5825 -17.1937 TIMING: 2082000 CPU: 5662.15, 0.00257061/step Wall: 5662.15, 0.00257061/step, 2.08362 hours remaining, 208.914062 MB of memory in use. ENERGY: 2082000 622.3975 1807.4962 1713.1041 99.2358 -212287.5117 18237.5597 0.0000 0.0000 34423.0700 -155384.6483 298.5347 -189807.7183 -155288.5754 299.2204 -53.6299 -21.2125 561286.0636 2.9689 2.9551 PRESSURE: 2083000 135.994 -50.3865 20.5322 -50.3862 -270.068 32.0571 20.5325 32.058 -143.402 GPRESSURE: 2083000 141.721 -16.899 60.5417 -74.3933 -233.232 69.2551 -29.7856 -2.88425 -91.9512 PRESSAVG: 2083000 -3.97999 9.91026 -18.3368 9.91026 3.18886 5.63478 -18.3368 5.6348 -5.14982 GPRESSAVG: 2083000 -3.90061 9.93754 -18.2264 9.58459 3.23778 5.49027 -18.6435 5.57698 -5.14304 TIMING: 2083000 CPU: 5664.72, 0.00257307/step Wall: 5664.72, 0.00257307/step, 2.0849 hours remaining, 208.914062 MB of memory in use. ENERGY: 2083000 598.1526 1840.6665 1749.8024 114.1384 -212270.6169 18179.5887 0.0000 0.0000 34325.0956 -155463.1727 297.6850 -189788.2683 -155366.1573 298.8206 -92.4921 -61.1541 562897.3217 -1.9803 -1.9353 PRESSURE: 2084000 -21.742 -41.8068 18.766 -41.8076 -15.4075 97.0031 18.7667 97.0026 -18.3571 GPRESSURE: 2084000 -66.4012 2.63193 -21.9096 -93.2386 15.296 123.053 57.0482 133.716 95.0476 PRESSAVG: 2084000 22.1125 -8.16759 4.49578 -8.16755 -10.7383 -8.83467 4.49579 -8.8347 1.56855 GPRESSAVG: 2084000 22.2898 -8.38606 4.68085 -8.21084 -10.7658 -9.35274 4.71432 -8.76366 1.72115 TIMING: 2084000 CPU: 5667.29, 0.00256681/step Wall: 5667.29, 0.00256681/step, 2.07912 hours remaining, 208.914062 MB of memory in use. ENERGY: 2084000 616.2178 1767.2143 1709.3920 108.6193 -212542.1790 18270.3564 0.0000 0.0000 34585.8281 -155484.5512 299.9462 -190070.3792 -155394.6779 298.6196 -18.5022 14.6475 559125.3937 4.3142 4.4150 LDB: ============= START OF LOAD BALANCING ============== 5671.31 LDB: ============== END OF LOAD BALANCING =============== 5671.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5671.32 LDB: ============= START OF LOAD BALANCING ============== 5671.57 LDB: Largest compute 5842 load 0.020224 is 17.0% of average load 0.119064 LDB: Average compute 0.001334 is 1.1% of average load 0.119064 LDB: TIME 5671.58 LOAD: AVG 0.119064 MAX 0.17116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.258 MB LDB: TIME 5671.58 LOAD: AVG 0.119064 MAX 0.17116 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: TIME 5671.58 LOAD: AVG 0.119064 MAX 0.17116 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.277 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5671.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5671.58 PRESSURE: 2085000 -107.716 -142.64 -54.8806 -142.64 -221.775 -222.927 -54.8805 -222.926 -157.746 GPRESSURE: 2085000 -85.7485 -147.695 -24.7239 -169.051 -192.235 -121.43 -73.4984 -275.648 -114.451 PRESSAVG: 2085000 11.7475 30.76 10.3053 30.76 -19.783 7.87593 10.3053 7.87597 32.8103 GPRESSAVG: 2085000 11.7928 30.8191 10.0993 30.5958 -19.9349 8.0591 10.431 7.86163 32.8264 TIMING: 2085000 CPU: 5669.87, 0.00258004/step Wall: 5669.87, 0.00258004/step, 2.08912 hours remaining, 211.492188 MB of memory in use. ENERGY: 2085000 609.5503 1801.5045 1717.9176 106.5469 -212285.9847 18216.1135 0.0000 0.0000 34527.0669 -155307.2850 299.4366 -189834.3519 -155215.7397 299.1827 -162.4124 -130.8114 564624.5187 8.2583 8.2281 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2085000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2085000 WRITING COORDINATES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2085000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2086000 186.956 60.3874 94.4185 60.3868 141.345 87.1475 94.4195 87.1466 -24.3042 GPRESSURE: 2086000 156.441 117.289 45.24 115.531 206.601 42.2625 71.1769 126.764 42.7067 PRESSAVG: 2086000 3.74386 29.8204 -10.3303 29.8205 -28.0077 9.33332 -10.3302 9.33335 25.0231 GPRESSAVG: 2086000 3.88584 29.9252 -10.2834 29.8892 -28.0428 9.82262 -10.4859 8.82229 25.0157 TIMING: 2086000 CPU: 5672.46, 0.0025917/step Wall: 5672.46, 0.0025917/step, 2.09784 hours remaining, 211.617188 MB of memory in use. ENERGY: 2086000 621.9849 1783.6315 1738.4613 102.0283 -212715.9588 18456.8317 0.0000 0.0000 34431.2204 -155581.8007 298.6054 -190013.0211 -155490.9803 299.2810 101.3322 135.2496 561072.8763 0.2531 0.2863 PRESSURE: 2087000 -117.28 -17.6418 38.1477 -17.6413 21.3938 129.156 38.1473 129.157 -201.335 GPRESSURE: 2087000 -114.236 107.015 12.0484 -114.7 32.8803 126.442 22.5783 146.801 -117.385 PRESSAVG: 2087000 -21.2634 4.05902 19.2119 4.05904 24.1148 -8.05063 19.2119 -8.05061 3.36339 GPRESSAVG: 2087000 -21.54 4.14643 19.6886 4.10352 24.3504 -8.40127 19.4735 -7.87443 3.37715 TIMING: 2087000 CPU: 5675.03, 0.00256323/step Wall: 5675.03, 0.00256323/step, 2.07408 hours remaining, 211.617188 MB of memory in use. ENERGY: 2087000 557.6071 1800.0973 1719.3004 86.7681 -212559.2485 18230.6163 0.0000 0.0000 34486.6950 -155678.1642 299.0865 -190164.8592 -155577.8872 298.3819 -99.0737 -66.2470 561168.8350 2.0716 2.0625 PRESSURE: 2088000 210.761 -51.6744 -126.991 -51.6746 187.964 158.227 -126.992 158.226 281.844 GPRESSURE: 2088000 243.613 -15.7298 -71.3562 -63.9166 195.84 150.411 -120.019 171.932 331.611 PRESSAVG: 2088000 -0.85033 28.8427 4.06686 28.8426 32.7735 11.074 4.06686 11.0741 -35.2803 GPRESSAVG: 2088000 -0.632982 28.3419 4.02453 29.022 32.7799 11.3731 4.09941 11.1495 -35.4192 TIMING: 2088000 CPU: 5677.59, 0.00256872/step Wall: 5677.59, 0.00256872/step, 2.07781 hours remaining, 211.617188 MB of memory in use. ENERGY: 2088000 586.1239 1758.3005 1748.6113 98.5625 -212665.1740 18564.6943 0.0000 0.0000 34569.4532 -155339.4283 299.8042 -189908.8815 -155243.7489 298.8087 226.8562 257.0215 561175.0897 -1.1190 -1.0908 LDB: ============= START OF LOAD BALANCING ============== 5681.62 LDB: ============== END OF LOAD BALANCING =============== 5681.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5681.62 LDB: ============= START OF LOAD BALANCING ============== 5681.88 LDB: Largest compute 5842 load 0.020666 is 17.3% of average load 0.119116 LDB: Average compute 0.001338 is 1.1% of average load 0.119116 LDB: TIME 5681.88 LOAD: AVG 0.119116 MAX 0.170212 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.094 MB LDB: TIME 5681.88 LOAD: AVG 0.119116 MAX 0.170212 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: TIME 5681.88 LOAD: AVG 0.119116 MAX 0.170212 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5681.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5681.89 PRESSURE: 2089000 199.795 31.1201 112.239 31.1199 -26.8354 -160.331 112.24 -160.333 214.983 GPRESSURE: 2089000 234.251 11.845 173.034 -31.2944 -33.7771 -121.029 113.198 -125.31 300.457 PRESSAVG: 2089000 -33.9067 2.89555 -5.09005 2.8955 26.4871 13.928 -5.09004 13.928 31.7467 GPRESSAVG: 2089000 -34.3043 3.33238 -5.27838 2.92918 26.8942 13.7458 -4.85431 13.9041 31.76 TIMING: 2089000 CPU: 5680.17, 0.00257745/step Wall: 5680.17, 0.00257745/step, 2.08415 hours remaining, 208.914062 MB of memory in use. ENERGY: 2089000 588.6718 1852.8526 1731.3751 93.5932 -212804.5179 18446.1320 0.0000 0.0000 34581.8148 -155510.0785 299.9114 -190091.8933 -155409.4140 299.1551 129.3142 166.9771 558629.6489 8.1090 8.1166 PRESSURE: 2090000 -134.426 66.3232 64.8101 66.3232 -38.5342 99.3449 64.8103 99.3449 -154.744 GPRESSURE: 2090000 -139.694 109.516 72.2421 78.7111 19.8002 88.6875 16.5389 116.192 -111.79 PRESSAVG: 2090000 0.73403 3.35472 -1.17408 3.35473 22.5535 2.99983 -1.1741 2.99978 -19.9237 GPRESSAVG: 2090000 1.20821 3.53816 -1.17537 3.46951 22.3585 2.80946 -1.70404 3.42589 -20.2264 TIMING: 2090000 CPU: 5682.74, 0.00256921/step Wall: 5682.74, 0.00256921/step, 2.07677 hours remaining, 208.914062 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: 2090000 668.7271 1731.7059 1722.8271 96.1638 -212646.5811 18234.7005 0.0000 0.0000 34600.3935 -155592.0632 300.0726 -190192.4567 -155491.9982 299.1335 -109.2350 -77.2278 559893.1977 1.1213 1.1135 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 -71.4128 -59.2144 63.9884 -59.2153 32.0852 83.075 63.9896 83.0731 -38.1039 GPRESSURE: 2091000 -49.9142 7.52887 47.9894 -132.872 121.105 56.1535 86.4499 2.90537 -49.9615 PRESSAVG: 2091000 51.7204 17.3093 -14.9164 17.3093 -1.79231 -11.7791 -14.9163 -11.779 -33.1443 GPRESSAVG: 2091000 51.9995 16.8127 -15.1221 17.4065 -1.82779 -11.5967 -14.4679 -11.9331 -33.0787 TIMING: 2091000 CPU: 5687.17, 0.00443229/step Wall: 5687.17, 0.00443229/step, 3.58153 hours remaining, 208.914062 MB of memory in use. ENERGY: 2091000 629.8506 1769.2856 1734.9451 103.2147 -212257.5144 18165.7460 0.0000 0.0000 34650.4239 -155204.0486 300.5064 -189854.4725 -155107.4631 299.0737 -25.8105 7.0763 560562.9595 5.5946 5.6977 PRESSURE: 2092000 53.9339 -26.3358 -37.5101 -26.3361 138.804 -333.296 -37.51 -333.299 24.3348 GPRESSURE: 2092000 120.037 4.48024 -84.7657 -66.2574 153.766 -368.693 26.0475 -290.907 47.2538 PRESSAVG: 2092000 -15.7773 11.0309 -4.5859 11.0309 -5.31064 27.7037 -4.5859 27.7037 32.8315 GPRESSAVG: 2092000 -15.8247 11.6101 -4.09571 11.0599 -5.22565 27.5941 -4.50645 27.525 32.999 TIMING: 2092000 CPU: 5689.74, 0.00256853/step Wall: 5689.74, 0.00256853/step, 2.0748 hours remaining, 208.914062 MB of memory in use. ENERGY: 2092000 617.0993 1720.1755 1727.6838 114.0106 -212131.0100 18517.6331 0.0000 0.0000 34509.2372 -154925.1706 299.2820 -189434.4078 -154824.4324 300.4110 72.3575 107.0189 563468.7844 3.9145 3.9829 LDB: ============= START OF LOAD BALANCING ============== 5693.77 LDB: ============== END OF LOAD BALANCING =============== 5693.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5693.77 LDB: ============= START OF LOAD BALANCING ============== 5694.03 LDB: Largest compute 5842 load 0.019832 is 16.7% of average load 0.119033 LDB: Average compute 0.001338 is 1.1% of average load 0.119033 LDB: TIME 5694.03 LOAD: AVG 0.119033 MAX 0.16929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.711 MB LDB: TIME 5694.03 LOAD: AVG 0.119033 MAX 0.16929 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: TIME 5694.03 LOAD: AVG 0.119033 MAX 0.16929 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5694.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5694.04 PRESSURE: 2093000 -195.971 65.574 149.9 65.5738 55.3206 -72.3003 149.899 -72.2998 -11.4537 GPRESSURE: 2093000 -132.01 37.4217 158.316 118.22 103.488 43.2501 160.124 -117.453 -13.7014 PRESSAVG: 2093000 -28.1977 8.90725 -10.413 8.90726 20.4567 -14.2053 -10.413 -14.2053 -6.67344 GPRESSAVG: 2093000 -28.2102 8.79081 -10.9606 8.50795 20.5775 -13.4324 -10.024 -14.2539 -6.79788 TIMING: 2093000 CPU: 5692.32, 0.0025743/step Wall: 5692.32, 0.0025743/step, 2.07874 hours remaining, 209.488281 MB of memory in use. ENERGY: 2093000 604.1216 1788.3397 1713.0877 103.6397 -212060.5233 18189.7568 0.0000 0.0000 34561.1731 -155100.4048 299.7324 -189661.5778 -155004.1049 300.2191 -50.7015 -14.0745 561599.9208 -4.8048 -4.8102 PRESSURE: 2094000 -61.8301 27.4912 11.5528 27.4913 67.5218 15.9313 11.5519 15.9316 -151.364 GPRESSURE: 2094000 -9.39901 31.4008 62.256 -33.3068 94.24 6.2079 -22.627 -50.4503 -138.714 PRESSAVG: 2094000 26.6404 -17.9827 -8.22428 -17.9826 -38.7541 -16.7474 -8.22426 -16.7474 10.6085 GPRESSAVG: 2094000 26.3617 -18.0266 -7.48701 -17.8234 -38.7701 -17.3145 -8.88636 -16.647 10.6822 TIMING: 2094000 CPU: 5694.87, 0.0025575/step Wall: 5694.87, 0.0025575/step, 2.06447 hours remaining, 209.488281 MB of memory in use. ENERGY: 2094000 569.0227 1790.8241 1745.8996 105.9795 -211977.4743 18167.9901 0.0000 0.0000 34678.1576 -154919.6007 300.7470 -189597.7583 -154829.7078 300.0189 -48.5575 -17.9577 562425.9701 -0.5018 -0.5754 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 -159.2 -2.86889 166.457 -2.86939 -86.412 -33.1159 166.458 -33.1171 -129.058 GPRESSURE: 2095000 -164.437 -23.153 49.0707 34.8219 -41.0652 1.90083 240.451 -75.2995 -55.7802 PRESSAVG: 2095000 4.68175 -6.72831 -19.1798 -6.72833 30.7905 -19.4187 -19.1798 -19.4186 -9.30388 GPRESSAVG: 2095000 4.91396 -6.69501 -19.4576 -6.81595 30.7306 -19.34 -18.961 -19.1504 -9.39914 TIMING: 2095000 CPU: 5697.48, 0.00260863/step Wall: 5697.48, 0.00260863/step, 2.10502 hours remaining, 209.488281 MB of memory in use. ENERGY: 2095000 605.7303 1770.3734 1714.8338 98.2103 -212161.5090 18136.9042 0.0000 0.0000 34458.0375 -155377.4196 298.8380 -189835.4572 -155295.8514 299.4975 -124.8900 -87.0942 562083.3201 8.7228 8.7485 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2095000 PRESSURE: 2096000 -198.594 -54.14 106.313 -54.1397 43.4159 26.4373 106.313 26.4368 -54.2942 GPRESSURE: 2096000 -184.212 -52.5869 33.6887 -89.9193 58.4462 15.3036 167.2 -10.4314 -0.867386 PRESSAVG: 2096000 7.7912 -22.286 -5.11134 -22.2859 2.45068 -15.9447 -5.11134 -15.9447 7.78457 GPRESSAVG: 2096000 7.62629 -22.1545 -5.47574 -21.9539 2.51065 -15.3402 -5.41063 -16.1263 7.85749 TIMING: 2096000 CPU: 5700.05, 0.00256897/step Wall: 5700.05, 0.00256897/step, 2.0723 hours remaining, 209.488281 MB of memory in use. ENERGY: 2096000 608.8200 1760.8950 1700.4767 108.7808 -212501.5198 18274.2777 0.0000 0.0000 34522.3461 -155525.9235 299.3957 -190048.2696 -155432.1616 298.8599 -69.8240 -42.2110 562220.2709 6.0088 5.9981 LDB: ============= START OF LOAD BALANCING ============== 5704.08 LDB: ============== END OF LOAD BALANCING =============== 5704.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5704.08 LDB: ============= START OF LOAD BALANCING ============== 5704.34 LDB: Largest compute 5842 load 0.018714 is 15.7% of average load 0.119029 LDB: Average compute 0.001338 is 1.1% of average load 0.119029 LDB: TIME 5704.34 LOAD: AVG 0.119029 MAX 0.171832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.719 MB LDB: TIME 5704.34 LOAD: AVG 0.119029 MAX 0.171832 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: TIME 5704.34 LOAD: AVG 0.119029 MAX 0.171832 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.898 MB LDB: ============== END OF LOAD BALANCING =============== 5704.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5704.35 PRESSURE: 2097000 -69.8063 31.3325 -69.1639 31.3327 88.909 -27.8084 -69.1649 -27.8075 36.5767 GPRESSURE: 2097000 -28.2147 -58.1858 -5.8014 -8.73893 123.825 -30.776 -133.548 -116.571 63.8456 PRESSAVG: 2097000 10.0168 -17.3249 -8.07307 -17.325 -4.20418 -24.673 -8.07306 -24.6729 -1.49636 GPRESSAVG: 2097000 9.88563 -17.7936 -8.0995 -17.7287 -4.26685 -24.8172 -7.35867 -24.6245 -1.40091 TIMING: 2097000 CPU: 5702.63, 0.0025767/step Wall: 5702.63, 0.0025767/step, 2.07783 hours remaining, 209.886719 MB of memory in use. ENERGY: 2097000 587.9314 1731.2794 1734.4462 102.6994 -212599.5190 18452.4770 0.0000 0.0000 34322.4546 -155668.2311 297.6621 -189990.6856 -155576.7411 298.3425 18.5598 53.1521 561330.1625 1.4387 1.4060 PRESSURE: 2098000 138.924 -83.8213 -96.5977 -83.8212 19.6922 -22.8334 -96.5965 -22.8329 -119.414 GPRESSURE: 2098000 166.557 -109.428 -140.694 -26.5914 -3.70748 -125.494 -43.3027 20.4091 -12.1005 PRESSAVG: 2098000 -3.4196 -8.65318 -22.7442 -8.65317 17.8384 -6.00488 -22.7442 -6.00489 -12.1065 GPRESSAVG: 2098000 -3.3205 -8.31045 -22.7598 -8.8579 17.8736 -6.08929 -22.782 -5.66767 -12.1347 TIMING: 2098000 CPU: 5705.19, 0.00256501/step Wall: 5705.19, 0.00256501/step, 2.06768 hours remaining, 209.886719 MB of memory in use. ENERGY: 2098000 608.5142 1789.5140 1717.0876 105.3480 -212291.3814 18280.0455 0.0000 0.0000 34340.6985 -155450.1738 297.8203 -189790.8722 -155352.6059 298.6617 13.0673 50.2495 560902.8370 0.7708 0.8061 PRESSURE: 2099000 150.098 1.17363 136.632 1.17375 245.961 -21.6405 136.633 -21.6404 -59.5025 GPRESSURE: 2099000 215.503 -101.05 178.946 42.8469 268.011 87.0912 91.384 -86.0727 -41.0933 PRESSAVG: 2099000 -45.5039 -2.899 -4.46087 -2.899 17.9225 -29.0908 -4.46086 -29.0908 18.888 GPRESSAVG: 2099000 -45.382 -2.9077 -4.48848 -2.66479 18.0483 -29.2231 -4.32402 -29.0842 18.8786 TIMING: 2099000 CPU: 5707.75, 0.00255607/step Wall: 5707.75, 0.00255607/step, 2.05977 hours remaining, 209.886719 MB of memory in use. ENERGY: 2099000 584.1072 1799.1448 1718.8446 102.4140 -212673.6311 18579.3177 0.0000 0.0000 34420.7453 -155469.0576 298.5146 -189889.8028 -155374.6382 298.5032 112.1855 147.4736 562110.1071 -2.8978 -2.8184 PRESSURE: 2100000 37.1184 -37.8571 -42.1664 -37.8555 27.5258 82.1268 -42.1666 82.1272 -168.732 GPRESSURE: 2100000 46.0885 -58.2297 -50.3009 7.15518 104.283 87.3942 -11.2845 36.6499 -156.023 PRESSAVG: 2100000 -11.4369 -10.8449 9.3214 -10.8449 -4.63098 16.9398 9.32141 16.9398 6.86106 GPRESSAVG: 2100000 -11.6075 -10.8377 9.02559 -10.9378 -4.53573 16.7667 9.69006 17.0099 6.71151 TIMING: 2100000 CPU: 5710.31, 0.00256083/step Wall: 5710.31, 0.00256083/step, 2.06289 hours remaining, 209.886719 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: 2100000 609.3362 1806.8953 1720.3983 94.3087 -212658.1807 18248.9866 0.0000 0.0000 34543.4277 -155634.8278 299.5785 -190178.2555 -155543.7866 298.6294 -34.6959 -1.8838 560820.5945 -3.0689 -3.1439 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2100000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2100000 WRITING COORDINATES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5714.35 LDB: ============== END OF LOAD BALANCING =============== 5714.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5714.36 LDB: ============= START OF LOAD BALANCING ============== 5714.61 LDB: Largest compute 5842 load 0.018832 is 15.8% of average load 0.119027 LDB: Average compute 0.001337 is 1.1% of average load 0.119027 LDB: TIME 5714.62 LOAD: AVG 0.119027 MAX 0.169545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.492 MB LDB: TIME 5714.62 LOAD: AVG 0.119027 MAX 0.169545 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: TIME 5714.62 LOAD: AVG 0.119027 MAX 0.169545 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.695 MB LDB: ============== END OF LOAD BALANCING =============== 5714.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5714.62 PRESSURE: 2101000 336.697 3.6287 -25.0351 3.62783 25.5548 -21.9846 -25.0351 -21.9843 69.4544 GPRESSURE: 2101000 365.333 -57.5063 -15.7081 18.5226 70.8626 -21.0075 -65.8183 0.688479 87.3652 PRESSAVG: 2101000 -9.12707 4.36292 17.4343 4.36296 9.20564 15.1272 17.4343 15.1272 -1.34333 GPRESSAVG: 2101000 -9.08106 3.86536 17.6018 4.72018 9.01584 15.5496 17.3022 14.9486 -1.01473 TIMING: 2101000 CPU: 5712.91, 0.00259692/step Wall: 5712.91, 0.00259692/step, 2.09124 hours remaining, 208.207031 MB of memory in use. ENERGY: 2101000 603.5291 1777.0107 1740.6226 105.8613 -212729.4332 18532.9994 0.0000 0.0000 34379.5894 -155589.8207 298.1576 -189969.4102 -155498.8828 298.4696 143.9021 174.5201 561593.3497 -0.4216 -0.3600 PRESSURE: 2102000 -188.281 -169.577 40.9308 -169.576 -58.7773 -20.3271 40.9316 -20.3263 32.7157 GPRESSURE: 2102000 -121.131 -139.396 -6.05939 -194.619 -52.1996 57.6421 9.84355 -10.0622 49.7461 PRESSAVG: 2102000 -28.5426 -15.5975 10.6314 -15.5975 32.6181 -27.8497 10.6314 -27.8497 9.59711 GPRESSAVG: 2102000 -28.7218 -15.7178 10.5315 -16.0724 33.0299 -27.3716 10.8245 -28.0152 9.59967 TIMING: 2102000 CPU: 5715.47, 0.00256398/step Wall: 5715.47, 0.00256398/step, 2.064 hours remaining, 208.207031 MB of memory in use. ENERGY: 2102000 594.4342 1765.4314 1724.6797 110.7385 -212552.9388 18156.1893 0.0000 0.0000 34745.4288 -155456.0370 301.3304 -190201.4658 -155365.1305 299.1466 -71.4475 -41.1949 562610.3848 4.5575 4.6359 PRESSURE: 2103000 -61.2888 139.673 95.1513 139.673 -14.3506 71.3672 95.1511 71.3681 -23.4679 GPRESSURE: 2103000 5.70018 189.676 35.0328 135.304 19.9313 69.8884 116.493 22.6762 -24.7134 PRESSAVG: 2103000 -52.7883 -9.51659 18.2662 -9.51663 11.7509 -9.47237 18.2662 -9.47236 29.6551 GPRESSAVG: 2103000 -52.5621 -9.49411 18.5018 -8.88124 11.6727 -9.97664 17.461 -9.45319 29.7454 TIMING: 2103000 CPU: 5718.03, 0.00256169/step Wall: 5718.03, 0.00256169/step, 2.06145 hours remaining, 208.207031 MB of memory in use. ENERGY: 2103000 623.1188 1817.3932 1724.8883 112.9191 -212694.5622 18393.9324 0.0000 0.0000 34468.2175 -155554.0929 298.9263 -190022.3104 -155459.3382 298.8941 -33.0358 0.3060 563236.7233 -3.7941 -3.7147 PRESSURE: 2104000 -153.067 169.462 3.06609 169.461 50.2117 -87.9355 3.06675 -87.9351 -3.28359 GPRESSURE: 2104000 -143.192 238.35 7.50671 91.1108 115.852 -108.626 1.86914 -76.1828 8.10841 PRESSAVG: 2104000 -14.1967 27.7167 12.141 27.7167 21.9252 12.9066 12.1409 12.9066 -3.84394 GPRESSAVG: 2104000 -13.9717 27.5287 12.307 27.4741 21.6141 12.6803 12.1753 13.4837 -3.92225 TIMING: 2104000 CPU: 5720.6, 0.00256548/step Wall: 5720.6, 0.00256548/step, 2.06378 hours remaining, 208.207031 MB of memory in use. ENERGY: 2104000 604.5342 1824.0743 1721.1382 111.2183 -212206.9779 18260.9071 0.0000 0.0000 34355.0570 -155330.0489 297.9449 -189685.1059 -155233.1058 298.7486 -35.3796 -6.4105 562166.4125 1.2948 1.2400 LDB: ============= START OF LOAD BALANCING ============== 5724.63 LDB: ============== END OF LOAD BALANCING =============== 5724.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5724.63 LDB: ============= START OF LOAD BALANCING ============== 5724.88 LDB: Largest compute 5842 load 0.020153 is 16.9% of average load 0.118974 LDB: Average compute 0.001337 is 1.1% of average load 0.118974 LDB: TIME 5724.89 LOAD: AVG 0.118974 MAX 0.171606 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.234 MB LDB: TIME 5724.89 LOAD: AVG 0.118974 MAX 0.171606 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 5724.89 LOAD: AVG 0.118974 MAX 0.171606 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 5724.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5724.89 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: 2105000 199.788 -125.08 120.034 -125.08 -44.2048 66.5254 120.032 66.5251 -90.699 GPRESSURE: 2105000 221.967 -139.325 79.3298 -108.989 1.76791 1.32329 107.579 20.7414 -62.8396 PRESSAVG: 2105000 28.3733 -2.95028 -19.9156 -2.95027 -4.65136 -11.4249 -19.9156 -11.4249 -21.7664 GPRESSAVG: 2105000 28.0407 -2.84031 -20.3922 -2.96353 -4.50764 -11.164 -19.8412 -11.7435 -21.9675 TIMING: 2105000 CPU: 5723.23, 0.00262922/step Wall: 5723.23, 0.00262922/step, 2.11433 hours remaining, 210.335938 MB of memory in use. ENERGY: 2105000 609.5021 1813.9640 1735.6928 102.1460 -212443.3297 18170.6997 0.0000 0.0000 34299.8055 -155711.5197 297.4657 -190011.3252 -155616.7770 298.3336 21.6280 53.6318 559435.1440 0.6518 0.5219 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2105000 PRESSURE: 2106000 -264.287 -64.9177 74.398 -64.9164 -243.261 41.9266 74.3986 41.927 12.5557 GPRESSURE: 2106000 -189.277 -158.704 91.4665 -10.9052 -219.579 74.1997 30.6261 62.8654 6.3586 PRESSAVG: 2106000 -6.34111 -13.9243 23.8397 -13.9243 19.234 -9.88925 23.8397 -9.88927 -2.75425 GPRESSAVG: 2106000 -6.60715 -13.7908 24.1548 -13.9674 19.2387 -9.41891 23.8992 -10.247 -2.64737 TIMING: 2106000 CPU: 5725.8, 0.00256863/step Wall: 5725.8, 0.00256863/step, 2.06489 hours remaining, 210.335938 MB of memory in use. ENERGY: 2106000 631.5407 1763.6464 1716.4832 101.8880 -212277.7113 17944.9829 0.0000 0.0000 34348.0612 -155771.1089 297.8842 -190119.1701 -155680.5661 298.6710 -164.9973 -134.1659 561936.0744 3.3795 3.3281 PRESSURE: 2107000 13.2845 36.1104 -15.644 36.1106 -141.104 35.8952 -15.644 35.8934 -278.62 GPRESSURE: 2107000 58.6673 94.091 89.4921 69.8323 -102.845 -30.4692 28.4101 84.5567 -259.702 PRESSAVG: 2107000 -5.47985 -20.7949 9.0093 -20.7949 -20.6388 19.2908 9.00933 19.2908 33.7194 GPRESSAVG: 2107000 -5.18669 -20.3685 8.70206 -20.8755 -20.7053 18.9193 8.88191 19.8395 33.7631 TIMING: 2107000 CPU: 5728.36, 0.00256518/step Wall: 5728.36, 0.00256518/step, 2.06141 hours remaining, 210.335938 MB of memory in use. ENERGY: 2107000 621.9836 1759.2523 1731.6476 112.4290 -212214.7572 18174.5804 0.0000 0.0000 34525.1467 -155289.7177 299.4200 -189814.8644 -155195.1048 299.0617 -135.4797 -101.2933 560444.9058 2.5336 2.6237 PRESSURE: 2108000 -46.7076 24.3533 -187.527 24.3544 131.39 -22.6545 -187.528 -22.6559 108.608 GPRESSURE: 2108000 8.12544 -11.2038 -232.415 28.2117 142.746 -39.3443 -159.375 20.7603 140.769 PRESSAVG: 2108000 34.3693 32.4165 -0.153174 32.4165 13.7487 2.4044 -0.153171 2.40446 -16.4504 GPRESSAVG: 2108000 34.4499 32.1422 0.171607 32.6772 13.8914 2.34958 -0.151012 2.31616 -16.5068 TIMING: 2108000 CPU: 5730.92, 0.00256322/step Wall: 5730.92, 0.00256322/step, 2.05912 hours remaining, 210.335938 MB of memory in use. ENERGY: 2108000 611.7829 1803.0295 1752.8122 104.5277 -212539.5339 18412.2479 0.0000 0.0000 34642.6921 -155212.4417 300.4394 -189855.1338 -155123.6858 299.7657 64.4300 97.2138 560038.5638 10.5559 10.6115 LDB: ============= START OF LOAD BALANCING ============== 5734.95 LDB: ============== END OF LOAD BALANCING =============== 5734.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5734.95 LDB: ============= START OF LOAD BALANCING ============== 5735.21 LDB: Largest compute 5842 load 0.019896 is 16.7% of average load 0.119019 LDB: Average compute 0.001341 is 1.1% of average load 0.119019 LDB: TIME 5735.21 LOAD: AVG 0.119019 MAX 0.169435 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.68 MB LDB: TIME 5735.21 LOAD: AVG 0.119019 MAX 0.169435 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: TIME 5735.21 LOAD: AVG 0.119019 MAX 0.169435 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5735.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5735.22 PRESSURE: 2109000 -207.309 -111.689 -168.113 -111.688 -214.077 94.741 -168.112 94.7413 -297.838 GPRESSURE: 2109000 -189.3 -96.0714 -107.985 -68.4404 -151.816 115.755 -231.786 -11.6713 -265.451 PRESSAVG: 2109000 44.8303 1.20477 0.0046641 1.20479 -55.6633 22.6843 0.00465584 22.6843 20.155 GPRESSAVG: 2109000 44.8497 1.46213 -0.36612 0.889877 -55.5542 22.3681 0.238539 22.8537 20.0381 TIMING: 2109000 CPU: 5733.5, 0.00257297/step Wall: 5733.5, 0.00257297/step, 2.06624 hours remaining, 208.835938 MB of memory in use. ENERGY: 2109000 594.8988 1796.6765 1754.9090 94.8673 -211678.0442 17860.8653 0.0000 0.0000 34303.0200 -155272.8074 297.4936 -189575.8274 -155178.7140 299.8745 -239.7413 -202.1889 561947.4915 3.1073 3.1112 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 -143.77 -52.0744 11.3614 -52.0742 -114.665 -133.512 11.3611 -133.512 21.6313 GPRESSURE: 2110000 -104.92 -64.0698 75.8297 -83.8364 -58.5596 -122.065 44.0905 -41.5226 30.1665 PRESSAVG: 2110000 38.8494 36.5858 12.8812 36.5858 -12.7158 18.7242 12.8812 18.7242 -9.53386 GPRESSAVG: 2110000 38.8162 36.4712 13.3777 36.6813 -12.692 18.3015 12.595 19.2062 -9.34693 TIMING: 2110000 CPU: 5736.1, 0.00260244/step Wall: 5736.1, 0.00260244/step, 2.08918 hours remaining, 209.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2110000 597.1934 1750.4947 1734.8464 92.5727 -212237.1558 18096.3218 0.0000 0.0000 34417.3993 -155548.3275 298.4855 -189965.7268 -155459.6526 299.0401 -78.9346 -44.4378 560557.6393 5.5332 5.5924 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2110000 PRESSURE: 2111000 362.318 -37.8455 114.934 -37.8463 86.6223 83.8545 114.932 83.8566 83.8596 GPRESSURE: 2111000 376.741 -78.1111 111.506 -31.9029 135.872 49.5652 118.232 174.555 116.227 PRESSAVG: 2111000 -13.3154 -0.7416 5.75146 -0.741637 5.34086 20.8635 5.75144 20.8635 9.38523 GPRESSAVG: 2111000 -12.9147 -1.26147 5.6838 -0.412469 5.29465 21.4541 5.67739 20.5608 9.11285 TIMING: 2111000 CPU: 5738.66, 0.00256386/step Wall: 5738.66, 0.00256386/step, 2.0575 hours remaining, 209.039062 MB of memory in use. ENERGY: 2111000 586.4732 1807.6814 1727.9551 109.4147 -212524.1020 18543.3225 0.0000 0.0000 34351.7686 -155397.4865 297.9164 -189749.2550 -155314.4490 299.2080 177.5999 209.6133 560698.0318 0.4702 0.4976 PRESSURE: 2112000 -474.779 116.597 186.267 116.597 10.1763 -26.0912 186.268 -26.0904 -146.375 GPRESSURE: 2112000 -417.672 61.1632 197.31 177.692 33.2206 54.6944 241.597 -87.448 -134.829 PRESSAVG: 2112000 -28.8881 8.65969 -2.78376 8.65967 2.04054 33.8644 -2.78376 33.8644 19.4697 GPRESSAVG: 2112000 -28.977 8.67246 -2.8428 8.56779 1.90843 34.0193 -2.80634 33.5662 19.7535 TIMING: 2112000 CPU: 5741.23, 0.00257055/step Wall: 5741.23, 0.00257055/step, 2.06215 hours remaining, 209.039062 MB of memory in use. ENERGY: 2112000 581.7272 1789.1471 1723.3734 105.6687 -211891.4556 17891.7890 0.0000 0.0000 34822.1800 -154977.5701 301.9960 -189799.7501 -154884.2719 299.4405 -203.6595 -173.0934 562849.0984 -2.4593 -2.4384 LDB: ============= START OF LOAD BALANCING ============== 5745.26 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5745.26 LDB: =============== DONE WITH MIGRATION ================ 5745.26 LDB: ============= START OF LOAD BALANCING ============== 5745.52 LDB: Largest compute 5842 load 0.018964 is 15.9% of average load 0.119085 LDB: Average compute 0.001336 is 1.1% of average load 0.119085 LDB: TIME 5745.52 LOAD: AVG 0.119085 MAX 0.171108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.582 MB LDB: TIME 5745.52 LOAD: AVG 0.119085 MAX 0.171108 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: TIME 5745.52 LOAD: AVG 0.119085 MAX 0.171108 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.602 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5745.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5745.53 PRESSURE: 2113000 141.455 -73.6614 -35.6414 -73.6601 -3.78925 -62.0703 -35.6407 -62.0704 7.53781 GPRESSURE: 2113000 175.209 -11.1298 -60.5043 -137.777 36.5078 -81.292 -13.1358 20.2745 37.8229 PRESSAVG: 2113000 0.0586023 -11.3101 -4.46836 -11.3101 2.44157 -5.67781 -4.46836 -5.67782 15.9259 GPRESSAVG: 2113000 0.306171 -10.9121 -4.20531 -11.6831 2.77129 -5.57022 -4.39523 -5.43883 15.5519 TIMING: 2113000 CPU: 5743.81, 0.00257784/step Wall: 5743.81, 0.00257784/step, 2.06728 hours remaining, 207.867188 MB of memory in use. ENERGY: 2113000 623.1723 1772.1554 1707.1509 90.2782 -212479.3183 18502.4560 0.0000 0.0000 34452.9126 -155331.1930 298.7935 -189784.1056 -155235.5239 299.8551 48.4011 83.1798 561316.7796 6.1420 6.2098 PRESSURE: 2114000 92.6292 114.611 -92.0275 114.61 182.442 -4.93154 -92.0285 -4.93238 -22.4477 GPRESSURE: 2114000 148.041 1.8207 -175.028 235.175 255.564 -37.6044 -139.667 -34.4765 -54.2278 PRESSAVG: 2114000 5.0344 8.16899 -23.4459 8.16899 -24.2487 -11.4185 -23.446 -11.4185 7.43516 GPRESSAVG: 2114000 4.84163 7.76882 -23.5931 8.0982 -24.1094 -11.678 -23.6175 -11.6507 7.89296 TIMING: 2114000 CPU: 5746.38, 0.00256353/step Wall: 5746.38, 0.00256353/step, 2.0551 hours remaining, 207.867188 MB of memory in use. ENERGY: 2114000 577.1145 1854.3222 1730.4276 102.0310 -212461.8260 18425.7369 0.0000 0.0000 34336.6672 -155435.5265 297.7854 -189772.1937 -155341.4863 299.3623 84.2078 116.4588 562006.6431 -3.9264 -3.7916 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2115000 WRITING COORDINATES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2115000 365.068 5.78568 91.3379 5.78692 7.95013 59.602 91.3368 59.6014 -78.3662 GPRESSURE: 2115000 368.19 -92.2429 104.212 99.0689 79.0086 42.4691 83.4856 126.922 -50.0461 PRESSAVG: 2115000 4.9596 31.5912 31.1635 31.5912 -23.6531 15.6528 31.1635 15.6527 12.87 GPRESSAVG: 2115000 4.95334 31.6778 31.3967 31.8605 -23.9426 16.4135 31.1867 15.4793 13.0355 TIMING: 2115000 CPU: 5749.18, 0.00280194/step Wall: 5749.18, 0.00280194/step, 2.24544 hours remaining, 207.867188 MB of memory in use. ENERGY: 2115000 602.1290 1783.7363 1721.7693 93.2393 -212761.7894 18476.2909 0.0000 0.0000 34443.6085 -155641.0161 298.7128 -190084.6246 -155539.9676 298.4760 98.2173 132.3840 561523.8606 -1.9412 -1.9846 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2115000 WRITING VELOCITIES TO RESTART FILE AT STEP 2115000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2116000 -31.9682 7.32597 65.7851 7.32605 -196.107 140.04 65.7854 140.041 -68.1908 GPRESSURE: 2116000 -46.7076 16.303 39.4994 3.22512 -131.928 90.0919 59.6657 129.39 -26.718 PRESSAVG: 2116000 22.8034 -8.5646 -14.1046 -8.56456 -10.8973 -17.9358 -14.1045 -17.9358 -0.289784 GPRESSAVG: 2116000 22.4541 -8.67933 -14.1741 -8.53578 -10.7176 -18.4923 -14.5648 -17.645 -0.320992 TIMING: 2116000 CPU: 5751.77, 0.00259016/step Wall: 5751.77, 0.00259016/step, 2.07501 hours remaining, 207.867188 MB of memory in use. ENERGY: 2116000 611.6852 1820.4608 1718.4307 100.3152 -212270.4874 18120.0453 0.0000 0.0000 34623.6856 -155275.8647 300.2746 -189899.5503 -155187.0096 298.8179 -98.7553 -68.4511 562758.9482 3.8721 3.8052 LDB: ============= START OF LOAD BALANCING ============== 5755.79 LDB: ============== END OF LOAD BALANCING =============== 5755.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5755.79 LDB: ============= START OF LOAD BALANCING ============== 5756.05 LDB: Largest compute 5842 load 0.018691 is 15.7% of average load 0.119094 LDB: Average compute 0.001333 is 1.1% of average load 0.119094 LDB: TIME 5756.05 LOAD: AVG 0.119094 MAX 0.171355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.121 MB LDB: TIME 5756.05 LOAD: AVG 0.119094 MAX 0.171355 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: TIME 5756.05 LOAD: AVG 0.119094 MAX 0.171355 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5756.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5756.06 PRESSURE: 2117000 -33.9926 46.034 130.666 46.0342 -326.141 -6.01486 130.666 -6.01586 50.4702 GPRESSURE: 2117000 35.8861 65.2193 123.942 48.7481 -296.518 -10.3629 121.057 14.2803 39.0503 PRESSAVG: 2117000 -12.6763 9.08191 -11.6946 9.08188 -2.49924 3.96891 -11.6947 3.96891 17.7177 GPRESSAVG: 2117000 -12.5207 9.83403 -11.9211 8.91029 -2.50578 3.88642 -10.8418 4.24758 17.7304 TIMING: 2117000 CPU: 5754.35, 0.00258363/step Wall: 5754.35, 0.00258363/step, 2.06906 hours remaining, 209.218750 MB of memory in use. ENERGY: 2117000 575.4518 1768.2517 1713.8976 102.9215 -212340.8326 18124.7072 0.0000 0.0000 34571.1980 -155484.4049 299.8194 -190055.6029 -155385.2131 298.6013 -103.2210 -73.8605 562963.7887 0.8474 0.9013 PRESSURE: 2118000 -54.241 48.9245 29.6046 48.9256 -148.172 -96.7343 29.6044 -96.7328 -29.8937 GPRESSURE: 2118000 -1.32265 -19.2795 21.9392 6.79902 -112.529 -83.4402 -1.04461 -64.1012 -16.6031 PRESSAVG: 2118000 0.385412 -8.94463 -13.6037 -8.94463 31.8836 -5.11121 -13.6037 -5.11121 -21.4738 GPRESSAVG: 2118000 0.347591 -9.84371 -13.5486 -8.56671 31.9138 -4.82073 -13.9889 -5.64959 -21.4608 TIMING: 2118000 CPU: 5756.92, 0.00256484/step Wall: 5756.92, 0.00256484/step, 2.0533 hours remaining, 209.421875 MB of memory in use. ENERGY: 2118000 589.4326 1759.9131 1732.4452 101.2524 -212016.6566 18110.9641 0.0000 0.0000 34630.8196 -155091.8296 300.3364 -189722.6492 -155005.1545 299.3871 -77.4357 -43.4848 560945.5506 3.5984 3.6002 PRESSURE: 2119000 -376.606 -77.881 -27.8351 -77.8799 -216.211 33.1991 -27.8346 33.1989 -275.377 GPRESSURE: 2119000 -317.89 -134.401 -86.9157 -44.7738 -225.736 4.4174 82.1265 76.6732 -218.932 PRESSAVG: 2119000 10.4233 15.3501 -12.2499 15.3501 2.16226 -23.3825 -12.25 -23.3826 -11.9554 GPRESSAVG: 2119000 10.4093 15.6479 -12.1421 14.9711 2.11132 -23.1088 -11.682 -23.5929 -11.6705 TIMING: 2119000 CPU: 5759.48, 0.00256541/step Wall: 5759.48, 0.00256541/step, 2.05304 hours remaining, 209.421875 MB of memory in use. ENERGY: 2119000 584.3521 1781.7433 1729.5879 95.9573 -211913.0535 18032.8471 0.0000 0.0000 34214.2584 -155474.3073 296.7238 -189688.5658 -155388.2382 299.3814 -289.3980 -254.1858 563244.9382 0.2100 0.2834 PRESSURE: 2120000 10.7043 -57.8927 91.146 -57.8926 -171.749 -64.2181 91.1451 -64.2168 -357.966 GPRESSURE: 2120000 -10.8625 -26.3345 82.233 -56.7471 -117.125 -87.2092 138.857 -135.304 -295.551 PRESSAVG: 2120000 24.2968 -3.74332 16.3034 -3.74337 14.7191 -1.02905 16.3034 -1.02903 -42.0637 GPRESSAVG: 2120000 24.2921 -3.70473 16.3869 -4.21911 14.7332 -2.05438 15.8965 -0.48464 -42.1717 TIMING: 2120000 CPU: 5762.05, 0.00257111/step Wall: 5762.05, 0.00257111/step, 2.05688 hours remaining, 209.421875 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: 2120000 611.5302 1746.1225 1746.9780 97.6036 -212327.5291 18220.9305 0.0000 0.0000 34334.4412 -155569.9230 297.7661 -189904.3642 -155468.6578 297.7395 -173.0035 -141.1795 562122.6979 -1.0159 -1.0488 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2120000 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 LDB: ============= START OF LOAD BALANCING ============== 5776.94 LDB: ============== END OF LOAD BALANCING =============== 5776.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5776.94 LDB: ============= START OF LOAD BALANCING ============== 5777.19 LDB: Largest compute 5844 load 0.020218 is 17.0% of average load 0.119089 LDB: Average compute 0.001338 is 1.1% of average load 0.119089 LDB: TIME 5777.2 LOAD: AVG 0.119089 MAX 0.170176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.207 MB LDB: TIME 5777.2 LOAD: AVG 0.119089 MAX 0.170176 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: TIME 5777.2 LOAD: AVG 0.119089 MAX 0.170176 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.207 MB LDB: ============== END OF LOAD BALANCING =============== 5777.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5777.2 PRESSURE: 2121000 45.9583 50.492 -136.45 50.4919 -223.616 -2.01597 -136.451 -2.01623 56.2979 GPRESSURE: 2121000 30.1987 94.867 -212.006 63.6124 -148.132 -42.9414 -111.574 46.2104 98.2432 PRESSAVG: 2121000 27.0733 18.82 -19.3991 18.82 0.300175 0.441416 -19.3991 0.441428 -17.9335 GPRESSAVG: 2121000 27.1338 18.8964 -19.5005 19.1592 0.102095 1.38268 -19.6203 -0.247698 -17.8547 TIMING: 2121000 CPU: 5775.49, 0.0134366/step Wall: 5775.49, 0.0134366/step, 10.7456 hours remaining, 210.714844 MB of memory in use. ENERGY: 2121000 631.8439 1816.2677 1739.3104 86.9041 -212451.3137 18315.2632 0.0000 0.0000 34573.3667 -155288.3576 299.8382 -189861.7244 -155199.4256 298.8326 -40.4531 -6.5632 559852.8767 3.1467 3.1271 PRESSURE: 2122000 137.084 -19.3324 -89.7091 -19.3331 -162.644 -2.2376 -89.709 -2.23717 -210.034 GPRESSURE: 2122000 143.398 1.86379 -70.4199 8.76747 -92.1762 -20.4226 34.908 -1.33335 -200.93 PRESSAVG: 2122000 -16.0757 0.739178 -10.459 0.739149 -4.5752 14.7692 -10.459 14.7693 7.02853 GPRESSAVG: 2122000 -15.9147 0.626942 -9.75124 0.560729 -4.66239 14.6474 -10.5511 15.2507 7.00783 TIMING: 2122000 CPU: 5778.05, 0.00256143/step Wall: 5778.05, 0.00256143/step, 2.04772 hours remaining, 210.859375 MB of memory in use. ENERGY: 2122000 574.4569 1752.5102 1727.8187 111.1166 -211764.6362 18001.9706 0.0000 0.0000 34360.1006 -155236.6626 297.9886 -189596.7631 -155143.4487 299.2760 -78.5314 -49.9028 563095.4342 -4.5408 -4.5231 PRESSURE: 2123000 -38.8074 147.991 43.2688 147.992 -271.616 -103.773 43.2699 -103.774 -303.794 GPRESSURE: 2123000 -21.6557 191.165 112.606 126.092 -262.952 -82.5557 -8.48905 -139.526 -240.433 PRESSAVG: 2123000 37.2784 1.53923 -11.4025 1.5392 -13.848 23.2992 -11.4025 23.2993 -15.848 GPRESSAVG: 2123000 37.2002 1.60592 -11.8846 1.898 -13.6188 23.3117 -11.2999 22.9654 -16.1721 TIMING: 2123000 CPU: 5780.63, 0.00257609/step Wall: 5780.63, 0.00257609/step, 2.05872 hours remaining, 210.859375 MB of memory in use. ENERGY: 2123000 617.2509 1751.5448 1706.3988 93.6564 -211947.8576 17943.0621 0.0000 0.0000 34299.3257 -155536.6189 297.4615 -189835.9446 -155438.0333 298.8012 -204.7394 -175.0135 562900.8499 2.5275 2.4698 PRESSURE: 2124000 -72.0802 -54.4781 -138.826 -54.4777 -195.335 63.564 -138.826 63.5643 -218.225 GPRESSURE: 2124000 -38.0938 -78.8528 -207.44 -48.7693 -245.994 -48.3653 -123.401 204.01 -105.872 PRESSAVG: 2124000 -8.50128 3.64975 7.55334 3.64977 25.0729 -14.1094 7.55339 -14.1094 -5.32621 GPRESSAVG: 2124000 -8.7615 3.93804 7.46532 3.47486 25.1741 -13.9545 7.33703 -13.6683 -5.05258 TIMING: 2124000 CPU: 5783.19, 0.00256848/step Wall: 5783.19, 0.00256848/step, 2.05193 hours remaining, 210.859375 MB of memory in use. ENERGY: 2124000 583.7876 1816.6066 1723.2910 100.3504 -212407.4138 18110.9317 0.0000 0.0000 34630.9289 -155441.5175 300.3374 -190072.4464 -155345.9643 298.7885 -161.8803 -129.9866 561387.3447 3.7485 3.7867 LDB: ============= START OF LOAD BALANCING ============== 5787.22 LDB: ============== END OF LOAD BALANCING =============== 5787.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5787.22 LDB: ============= START OF LOAD BALANCING ============== 5787.48 LDB: Largest compute 5844 load 0.019312 is 16.2% of average load 0.118997 LDB: Average compute 0.001338 is 1.1% of average load 0.118997 LDB: TIME 5787.49 LOAD: AVG 0.118997 MAX 0.170614 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.496 MB LDB: TIME 5787.49 LOAD: AVG 0.118997 MAX 0.170614 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.566 MB LDB: TIME 5787.49 LOAD: AVG 0.118997 MAX 0.170614 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.566 MB LDB: ============== END OF LOAD BALANCING =============== 5787.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5787.49 PRESSURE: 2125000 -76.4789 -57.6698 -78.1109 -57.6683 -18.8117 -54.3955 -78.1107 -54.3947 17.4081 GPRESSURE: 2125000 -105.666 -50.3186 -102.867 -125.501 38.9543 -51.0404 -174.431 -48.6919 84.8298 PRESSAVG: 2125000 -38.0107 3.64354 -11.4331 3.64355 48.1846 27.8799 -11.4331 27.8799 -22.6687 GPRESSAVG: 2125000 -38.126 4.00512 -11.4104 3.51225 47.9673 28.149 -10.9981 27.295 -22.5668 TIMING: 2125000 CPU: 5785.79, 0.00259037/step Wall: 5785.79, 0.00259037/step, 2.0687 hours remaining, 208.914062 MB of memory in use. ENERGY: 2125000 600.0969 1751.6463 1744.1597 108.5279 -212332.1444 18277.7462 0.0000 0.0000 34528.8680 -155321.0995 299.4522 -189849.9674 -155225.5727 299.0547 -25.9608 6.0394 562211.0742 -4.1649 -4.2418 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 -78.5116 -16.6522 27.2543 -16.6516 22.7289 30.068 27.2528 30.0681 -74.1736 GPRESSURE: 2126000 -59.9994 -122.402 -85.0962 -47.2023 58.8354 87.0528 123.1 39.3539 -34.5936 PRESSAVG: 2126000 3.68174 -10.7812 3.87842 -10.7812 9.67137 -5.69386 3.87842 -5.6939 -10.3889 GPRESSAVG: 2126000 3.82723 -11.5513 4.12892 -10.2556 9.453 -6.33268 3.38821 -5.21257 -10.2481 TIMING: 2126000 CPU: 5788.37, 0.00258679/step Wall: 5788.37, 0.00258679/step, 2.06512 hours remaining, 209.242188 MB of memory in use. ENERGY: 2126000 606.8599 1778.5109 1747.7592 95.8604 -212393.1180 18280.1269 0.0000 0.0000 34300.6346 -155583.3660 297.4729 -189884.0006 -155495.0636 298.8912 -43.3188 -11.9192 562841.1366 0.9881 1.0107 PRESSURE: 2127000 -127.629 -59.142 -22.9239 -59.1424 -169.133 -8.13777 -22.9243 -8.13754 -36.2804 GPRESSURE: 2127000 -73.5358 -6.85373 -58.52 -7.46434 -158.978 -8.05552 80.4281 -15.0804 4.41261 PRESSAVG: 2127000 52.7029 1.55498 9.85981 1.55495 -32.8902 12.0396 9.85981 12.0397 -26.6205 GPRESSAVG: 2127000 52.668 2.31119 9.46961 0.967531 -32.5546 12.0327 9.85928 12.1658 -26.7106 TIMING: 2127000 CPU: 5790.94, 0.00257163/step Wall: 5790.94, 0.00257163/step, 2.05231 hours remaining, 209.242188 MB of memory in use. ENERGY: 2127000 593.9871 1839.6450 1699.6694 94.3876 -212142.8211 18000.0251 0.0000 0.0000 34490.5285 -155424.5783 299.1197 -189915.1068 -155331.1338 298.8761 -111.0140 -76.0338 562159.1503 -2.2693 -2.1991 PRESSURE: 2128000 219.262 -167.179 -214.406 -167.178 281.368 2.50634 -214.406 2.50558 279.364 GPRESSURE: 2128000 207.305 -313.86 -234.165 -132.824 400.518 55.4994 -105.509 -41.464 273.853 PRESSAVG: 2128000 -5.25044 -13.8417 -8.1861 -13.8417 -3.49084 2.06447 -8.18609 2.06453 5.63994 GPRESSAVG: 2128000 -5.12533 -14.4423 -7.51943 -13.6063 -3.6312 2.03733 -8.55611 2.13962 5.56412 TIMING: 2128000 CPU: 5793.52, 0.00257405/step Wall: 5793.52, 0.00257405/step, 2.05352 hours remaining, 209.242188 MB of memory in use. ENERGY: 2128000 588.4313 1805.2407 1730.8006 105.1171 -213031.0642 18830.7554 0.0000 0.0000 34568.1239 -155402.5952 299.7927 -189970.7191 -155315.4740 299.0076 259.9983 293.8921 561039.9238 -1.0338 -1.0641 LDB: ============= START OF LOAD BALANCING ============== 5797.54 LDB: ============== END OF LOAD BALANCING =============== 5797.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5797.54 LDB: ============= START OF LOAD BALANCING ============== 5797.8 LDB: Largest compute 5844 load 0.019250 is 16.2% of average load 0.119093 LDB: Average compute 0.001337 is 1.1% of average load 0.119093 LDB: TIME 5797.8 LOAD: AVG 0.119093 MAX 0.16965 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.973 MB LDB: TIME 5797.8 LOAD: AVG 0.119093 MAX 0.16965 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: TIME 5797.8 LOAD: AVG 0.119093 MAX 0.16965 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.973 MB LDB: ============== END OF LOAD BALANCING =============== 5797.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5797.81 PRESSURE: 2129000 -42.6226 54.3139 85.621 54.3145 -150.273 60.1373 85.6203 60.1361 15.6846 GPRESSURE: 2129000 -8.93782 43.9058 139.729 20.7562 -84.8039 73.4807 35.5066 28.4911 20.5193 PRESSAVG: 2129000 -30.6088 -18.8884 -11.3776 -18.8884 13.7784 15.0376 -11.3776 15.0375 11.2228 GPRESSAVG: 2129000 -30.8192 -18.2192 -11.2885 -19.0942 13.8561 14.9733 -11.3255 14.9768 11.2304 TIMING: 2129000 CPU: 5796.09, 0.00257316/step Wall: 5796.09, 0.00257316/step, 2.05209 hours remaining, 209.492188 MB of memory in use. ENERGY: 2129000 568.6047 1832.7487 1731.4202 114.1329 -211981.2360 18035.7017 0.0000 0.0000 34469.3482 -155229.2795 298.9361 -189698.6277 -155130.1160 299.5472 -59.0702 -24.4075 561353.7651 -1.8692 -1.9109 PRESSURE: 2130000 92.5473 -124.417 33.4011 -124.418 123.03 -109.667 33.4012 -109.667 363.294 GPRESSURE: 2130000 137.321 -62.2007 -45.878 -178.203 131.511 -91.8091 93.2353 -86.7309 397.104 PRESSAVG: 2130000 10.5568 -11.1353 18.7824 -11.1353 -21.9452 -18.2741 18.7824 -18.2741 12.1806 GPRESSAVG: 2130000 10.4294 -11.1719 18.1464 -11.0319 -22.3446 -18.1517 19.0816 -17.8991 12.5576 TIMING: 2130000 CPU: 5798.67, 0.00257561/step Wall: 5798.67, 0.00257561/step, 2.05333 hours remaining, 209.492188 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: 2130000 571.4412 1815.5260 1731.0378 100.1867 -212511.7668 18283.4094 0.0000 0.0000 34811.7176 -155198.4481 301.9053 -190010.1658 -155095.0948 299.9106 192.9570 221.9785 560112.0456 0.2641 0.2141 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2130000 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: 2131000 3.90445 -3.20509 73.3804 -3.20591 -207.346 -79.9643 73.3821 -79.9639 106.239 GPRESSURE: 2131000 -6.03327 15.4985 96.2428 -84.2972 -151.215 -47.8216 125.542 -174.651 158.159 PRESSAVG: 2131000 25.7421 -9.64907 20.6143 -9.64907 -38.7057 -3.9154 20.6144 -3.91548 24.3057 GPRESSAVG: 2131000 25.7069 -10.1526 20.6903 -9.6587 -38.6812 -3.91335 20.7329 -4.15997 24.4792 TIMING: 2131000 CPU: 5845.84, 0.0471725/step Wall: 5845.84, 0.0471725/step, 37.5938 hours remaining, 209.492188 MB of memory in use. ENERGY: 2131000 644.6856 1768.9920 1728.3568 105.7433 -212512.9507 18346.5695 0.0000 0.0000 34580.4337 -155338.1697 299.8995 -189918.6034 -155244.4158 299.4149 -32.4008 0.3033 561719.5198 3.7807 3.8350 PRESSURE: 2132000 -155.505 58.5611 -48.6688 58.5605 -20.4331 127.14 -48.6696 127.14 -36.2749 GPRESSURE: 2132000 -110.564 -35.7099 -33.3017 80.0266 7.76043 101.116 -35.837 112.729 -0.174514 PRESSAVG: 2132000 29.7764 -0.60416 -21.529 -0.604156 -33.7545 26.0476 -21.529 26.0476 -12.2119 GPRESSAVG: 2132000 30.0171 -0.40969 -21.6058 -0.302632 -33.7215 25.917 -21.1849 25.6423 -12.2777 TIMING: 2132000 CPU: 5848.4, 0.00256499/step Wall: 5848.4, 0.00256499/step, 2.04344 hours remaining, 209.492188 MB of memory in use. ENERGY: 2132000 620.9845 1752.7326 1725.0718 100.3504 -212918.7610 18447.5489 0.0000 0.0000 34623.4348 -155648.6379 300.2724 -190272.0727 -155557.3512 298.8635 -70.7376 -34.3261 562432.9302 -5.3967 -5.3274 LDB: ============= START OF LOAD BALANCING ============== 5852.43 LDB: ============== END OF LOAD BALANCING =============== 5852.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5852.43 LDB: ============= START OF LOAD BALANCING ============== 5852.69 LDB: Largest compute 5844 load 0.020251 is 17.0% of average load 0.119020 LDB: Average compute 0.001341 is 1.1% of average load 0.119020 LDB: TIME 5852.7 LOAD: AVG 0.11902 MAX 0.170225 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.977 MB LDB: TIME 5852.7 LOAD: AVG 0.11902 MAX 0.170225 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.996 MB LDB: TIME 5852.7 LOAD: AVG 0.11902 MAX 0.170225 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.996 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5852.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5852.7 PRESSURE: 2133000 272.926 29.7449 143.294 29.7449 -113.515 216.936 143.295 216.935 -104.355 GPRESSURE: 2133000 331.219 75.1958 116.47 -78.0298 -158.441 189.568 119.309 181.437 -17.177 PRESSAVG: 2133000 54.9647 5.25011 -23.6658 5.25011 -46.0231 22.1933 -23.6658 22.1933 -1.69527 GPRESSAVG: 2133000 54.6319 5.31031 -23.5029 5.20675 -45.8009 22.1901 -23.9158 22.4312 -1.74881 TIMING: 2133000 CPU: 5850.99, 0.0025846/step Wall: 5850.99, 0.0025846/step, 2.05835 hours remaining, 209.492188 MB of memory in use. ENERGY: 2133000 609.8554 1823.5580 1715.6621 106.9477 -212585.9746 18347.7795 0.0000 0.0000 34603.2249 -155378.9471 300.0971 -189982.1719 -155289.7943 298.6031 18.3518 51.8671 561302.6075 2.4155 2.3607 PRESSURE: 2134000 87.2314 -114.405 -25.3137 -114.405 -43.6079 -218.048 -25.3135 -218.047 136.395 GPRESSURE: 2134000 127.388 -58.3014 30.4955 -92.4467 -24.5965 -149.926 -28.1447 -260.373 167.266 PRESSAVG: 2134000 -28.4683 -16.1996 5.59354 -16.1996 -24.8365 -5.42031 5.59357 -5.42042 51.0943 GPRESSAVG: 2134000 -28.1894 -16.1687 5.71334 -16.3499 -25.0277 -5.4216 5.59574 -5.27896 51.0787 TIMING: 2134000 CPU: 5853.55, 0.00256405/step Wall: 5853.55, 0.00256405/step, 2.04127 hours remaining, 209.492188 MB of memory in use. ENERGY: 2134000 609.2773 1774.9980 1720.6028 103.1147 -212441.0255 18431.3970 0.0000 0.0000 34302.3461 -155499.2897 297.4877 -189801.6358 -155415.6335 299.4332 60.0062 90.0193 561469.3946 -0.7368 -0.7128 PRESSURE: 2135000 -38.8092 -78.5095 -62.9785 -78.5102 -130.589 -104.476 -62.9785 -104.476 128.352 GPRESSURE: 2135000 -29.8689 -41.9305 -126.243 -134.449 -82.9181 -74.6517 -58.2715 -115.44 165.802 PRESSAVG: 2135000 50.6136 -31.4648 6.16146 -31.4648 -25.5553 -6.47467 6.16147 -6.47466 -27.7328 GPRESSAVG: 2135000 50.3997 -31.376 5.82731 -31.1067 -25.6166 -6.20899 6.25668 -6.9263 -27.6033 TIMING: 2135000 CPU: 5856.13, 0.00257805/step Wall: 5856.13, 0.00257805/step, 2.0517 hours remaining, 209.492188 MB of memory in use. ENERGY: 2135000 590.8775 1788.4396 1737.0577 108.5683 -212526.9230 18166.5950 0.0000 0.0000 34447.3319 -155688.0531 298.7451 -190135.3849 -155601.5442 298.2398 -13.6822 17.6716 560699.2025 -0.8915 -0.9401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2135000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2135000 WRITING COORDINATES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2136000 -59.4304 26.8715 -137.942 26.8717 58.2668 -27.8609 -137.942 -27.8608 222.796 GPRESSURE: 2136000 64.9712 -71.6405 -172.249 64.8722 91.8018 7.59242 -80.7156 -21.7207 164.813 PRESSAVG: 2136000 5.66119 -30.2176 26.3674 -30.2176 -36.1224 12.0543 26.3674 12.0543 23.5027 GPRESSAVG: 2136000 5.96747 -30.3015 26.3367 -30.4119 -35.8246 11.7374 25.933 12.1838 23.4059 TIMING: 2136000 CPU: 5858.77, 0.00264255/step Wall: 5858.77, 0.00264255/step, 2.1023 hours remaining, 209.492188 MB of memory in use. ENERGY: 2136000 624.1500 1816.5521 1762.7894 116.2465 -212661.5329 18386.5319 0.0000 0.0000 34323.5972 -155631.6657 297.6720 -189955.2629 -155541.2933 298.1240 73.8776 107.1954 561137.4604 -2.3195 -2.1504 LDB: ============= START OF LOAD BALANCING ============== 5862.8 LDB: ============== END OF LOAD BALANCING =============== 5862.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5862.8 LDB: ============= START OF LOAD BALANCING ============== 5863.06 LDB: Largest compute 5844 load 0.018981 is 15.9% of average load 0.119036 LDB: Average compute 0.001343 is 1.1% of average load 0.119036 LDB: TIME 5863.06 LOAD: AVG 0.119036 MAX 0.168857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.758 MB LDB: TIME 5863.06 LOAD: AVG 0.119036 MAX 0.168857 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: TIME 5863.07 LOAD: AVG 0.119036 MAX 0.168857 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: ============== END OF LOAD BALANCING =============== 5863.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5863.07 PRESSURE: 2137000 -182.862 95.0507 -200.163 95.0512 -334.724 59.7387 -200.163 59.738 -264.914 GPRESSURE: 2137000 -90.0634 172.114 -199.887 42.0897 -311.545 -29.8571 -231.726 61.6978 -261.279 PRESSAVG: 2137000 -6.83284 0.552184 -0.999425 0.552212 -13.0468 -5.69842 -0.999444 -5.6984 15.9022 GPRESSAVG: 2137000 -7.05802 0.487688 -1.22313 0.829351 -12.8701 -5.50804 -0.815297 -5.79534 15.8327 TIMING: 2137000 CPU: 5861.36, 0.00258646/step Wall: 5861.36, 0.00258646/step, 2.05696 hours remaining, 210.203125 MB of memory in use. ENERGY: 2137000 624.6947 1800.7113 1717.7362 104.2847 -212785.8172 18154.7171 0.0000 0.0000 34533.1172 -155850.5562 299.4891 -190383.6733 -155760.2289 298.4873 -260.8331 -220.9623 561064.5561 -1.3258 -1.3651 PRESSURE: 2138000 -134.778 -71.9867 -22.6134 -71.9861 -48.865 25.3479 -22.6121 25.3475 -203.452 GPRESSURE: 2138000 -0.26959 -7.04422 -17.9872 -103.421 -56.5562 6.77493 -85.5839 76.2497 -223.786 PRESSAVG: 2138000 19.4608 26.512 0.750645 26.512 0.0192349 -8.60009 0.750668 -8.60012 -11.6933 GPRESSAVG: 2138000 19.6792 26.8134 0.496755 26.5749 -0.208977 -8.74533 0.640079 -8.2392 -11.6521 TIMING: 2138000 CPU: 5863.93, 0.00256972/step Wall: 5863.93, 0.00256972/step, 2.04292 hours remaining, 210.402344 MB of memory in use. ENERGY: 2138000 625.3503 1751.2922 1722.0429 101.1410 -212312.0420 18067.1105 0.0000 0.0000 34518.5632 -155526.5419 299.3629 -190045.1051 -155429.7331 298.9208 -129.0318 -93.5371 560968.4912 2.5956 2.6060 PRESSURE: 2139000 -238.908 -153.061 105.713 -153.061 -162.405 -174.127 105.713 -174.128 -146.961 GPRESSURE: 2139000 -187.46 -42.3843 70.5934 -172.384 -145.277 -190.951 164.714 -134.661 -102.091 PRESSAVG: 2139000 -14.8475 0.506139 -4.77992 0.506132 28.409 13.7494 -4.77991 13.7494 -0.382369 GPRESSAVG: 2139000 -14.8984 0.259901 -4.75377 0.442489 28.3422 14.4328 -4.28753 12.7505 -0.182274 TIMING: 2139000 CPU: 5866.5, 0.00256891/step Wall: 5866.5, 0.00256891/step, 2.04157 hours remaining, 210.402344 MB of memory in use. ENERGY: 2139000 600.9560 1813.8646 1743.0903 92.6713 -212552.9971 18072.5834 0.0000 0.0000 34408.5732 -155821.2584 298.4090 -190229.8316 -155728.7455 299.1281 -182.7580 -144.9430 561351.8776 4.3931 4.4205 PRESSURE: 2140000 169.096 -13.6115 162.069 -13.6121 151.433 18.1785 162.07 18.1785 84.5442 GPRESSURE: 2140000 220.066 -13.2252 263.521 -73.5682 176.823 -66.3381 59.2073 110.933 99.1637 PRESSAVG: 2140000 -20.5073 6.83904 8.2591 6.83902 7.69971 -13.1197 8.25912 -13.1197 12.6673 GPRESSAVG: 2140000 -20.5721 7.09909 8.50291 6.67938 7.90855 -13.433 8.18411 -12.8714 12.5956 TIMING: 2140000 CPU: 5869.07, 0.00257289/step Wall: 5869.07, 0.00257289/step, 2.04402 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: 2140000 582.5651 1769.6528 1738.7019 101.6871 -212768.6060 18622.9849 0.0000 0.0000 34320.3389 -155632.6753 297.6438 -189953.0142 -155533.1955 298.2995 135.0245 165.3510 561665.5403 -0.0468 -0.0227 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2140000 WRITING VELOCITIES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2140000 WRITING COORDINATES TO RESTART FILE AT STEP 2140000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 5873.31 LDB: ============== END OF LOAD BALANCING =============== 5873.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5873.31 LDB: ============= START OF LOAD BALANCING ============== 5873.56 LDB: Largest compute 5842 load 0.019492 is 16.4% of average load 0.118990 LDB: Average compute 0.001346 is 1.1% of average load 0.118990 LDB: TIME 5873.57 LOAD: AVG 0.11899 MAX 0.166409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.137 MB LDB: TIME 5873.57 LOAD: AVG 0.11899 MAX 0.166409 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.211 MB LDB: TIME 5873.57 LOAD: AVG 0.11899 MAX 0.166409 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5873.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5873.58 PRESSURE: 2141000 241.781 -119.663 -78.8468 -119.663 214.301 -37.075 -78.8471 -37.076 -98.2854 GPRESSURE: 2141000 225.331 -39.4182 -19.6776 -95.9299 282.951 -30.5896 -96.9056 -70.5754 -47.2153 PRESSAVG: 2141000 29.9888 -15.038 20.43 -15.0381 7.56626 10.7228 20.43 10.7229 -14.0466 GPRESSAVG: 2141000 29.9464 -15.1134 20.7658 -14.7137 7.54159 11.0068 20.237 10.4914 -14.096 TIMING: 2141000 CPU: 5871.86, 0.00279366/step Wall: 5871.86, 0.00279366/step, 2.21863 hours remaining, 207.765625 MB of memory in use. ENERGY: 2141000 602.8377 1760.7485 1726.9269 90.1565 -212862.4936 18461.6426 0.0000 0.0000 34568.6550 -155651.5263 299.7973 -190220.1813 -155557.0002 298.9358 119.2658 153.6890 560259.9788 7.8361 7.7974 PRESSURE: 2142000 174.805 162.941 -138.514 162.943 217.248 -125.282 -138.515 -125.282 290.024 GPRESSURE: 2142000 230.735 188.398 -244.939 108.155 232.162 -183.655 -101.874 -101.939 313.553 PRESSAVG: 2142000 -1.44843 -43.1342 -20.3982 -43.1342 18.1893 -19.5227 -20.3982 -19.5227 -16.0668 GPRESSAVG: 2142000 -1.47353 -43.5646 -20.2354 -43.5029 17.9171 -19.872 -20.4538 -19.6891 -16.0359 TIMING: 2142000 CPU: 5874.43, 0.00256428/step Wall: 5874.43, 0.00256428/step, 2.03575 hours remaining, 207.765625 MB of memory in use. ENERGY: 2142000 609.3134 1716.6162 1720.7531 96.8654 -212664.4190 18652.0957 0.0000 0.0000 34426.8730 -155441.9022 298.5677 -189868.7752 -155350.3149 298.6279 227.3591 258.8168 561365.2523 0.2247 0.1359 PRESSURE: 2143000 -184.952 112.168 -148.541 112.168 135.512 33.9164 -148.543 33.9158 -37.8559 GPRESSURE: 2143000 -146.011 60.7684 -174.04 109.383 134.159 55.0338 -77.3708 50.5573 31.2137 PRESSAVG: 2143000 -3.06352 8.84499 -2.94257 8.84498 30.5178 4.73003 -2.94258 4.73001 -13.5465 GPRESSAVG: 2143000 -2.71277 9.23452 -3.07381 9.0884 30.6233 4.87011 -3.15496 5.00964 -13.746 TIMING: 2143000 CPU: 5876.99, 0.002558/step Wall: 5876.99, 0.002558/step, 2.03006 hours remaining, 207.765625 MB of memory in use. ENERGY: 2143000 610.9404 1773.9833 1733.4544 96.5967 -212023.8482 18146.9012 0.0000 0.0000 34699.2428 -154962.7292 300.9298 -189661.9721 -154864.1234 300.0378 -29.0984 6.4538 562548.0031 4.6359 4.7215 PRESSURE: 2144000 -263.586 3.90446 29.8691 3.90405 104.668 21.6193 29.8692 21.6185 -142.187 GPRESSURE: 2144000 -216.726 27.731 65.9793 -38.5471 123.099 -21.3734 57.2126 52.8423 -104.232 PRESSAVG: 2144000 -20.6507 15.6481 19.7407 15.648 5.39378 -2.29609 19.7406 -2.29604 32.2779 GPRESSAVG: 2144000 -20.8023 15.8848 19.6844 15.293 5.40556 -2.25616 20.1449 -2.32515 32.411 TIMING: 2144000 CPU: 5879.55, 0.00256021/step Wall: 5879.55, 0.00256021/step, 2.0311 hours remaining, 207.765625 MB of memory in use. ENERGY: 2144000 580.6685 1822.2433 1735.7511 92.5679 -211648.5414 18028.2931 0.0000 0.0000 34287.2684 -155101.7492 297.3570 -189389.0176 -155010.0106 300.3063 -100.3682 -65.9531 562559.0411 5.6737 5.6714 LDB: ============= START OF LOAD BALANCING ============== 5883.57 LDB: ============== END OF LOAD BALANCING =============== 5883.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5883.57 LDB: ============= START OF LOAD BALANCING ============== 5883.83 LDB: Largest compute 5842 load 0.019514 is 16.4% of average load 0.119122 LDB: Average compute 0.001344 is 1.1% of average load 0.119122 LDB: TIME 5883.84 LOAD: AVG 0.119122 MAX 0.164726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.816 MB LDB: TIME 5883.84 LOAD: AVG 0.119122 MAX 0.164726 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: TIME 5883.84 LOAD: AVG 0.119122 MAX 0.164726 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5883.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5883.84 PRESSURE: 2145000 66.1745 122.722 -67.6362 122.722 159.648 2.00028 -67.6366 1.99897 177.573 GPRESSURE: 2145000 108.482 77.6773 -43.417 167.344 202.914 1.41825 -21.0109 -14.5815 193.321 PRESSAVG: 2145000 -17.0655 4.37825 3.39267 4.37821 0.893018 -4.39407 3.39266 -4.3941 25.5127 GPRESSAVG: 2145000 -17.3285 4.12459 3.58647 4.40627 1.08609 -4.37272 2.82016 -4.41495 25.3501 TIMING: 2145000 CPU: 5882.12, 0.00257644/step Wall: 5882.12, 0.00257644/step, 2.04326 hours remaining, 207.765625 MB of memory in use. ENERGY: 2145000 584.1137 1741.7311 1711.2851 105.7999 -212215.2396 18228.6319 0.0000 0.0000 34473.1890 -155370.4889 298.9694 -189843.6780 -155275.7993 299.5785 134.4654 168.2390 561799.6718 3.1134 3.0359 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2145000 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: 2146000 -273.042 -105.968 -36.7685 -105.968 -362.3 -67.8545 -36.7699 -67.8552 -294.365 GPRESSURE: 2146000 -208.303 -112.088 -3.84108 -134.082 -370.391 30.827 -7.50746 -85.9807 -256.411 PRESSAVG: 2146000 -21.1892 17.5752 2.1409 17.5752 -3.55227 -17.6353 2.1409 -17.6353 9.85199 GPRESSAVG: 2146000 -20.7326 17.4439 1.97588 17.7645 -3.68407 -17.7701 2.99879 -17.8441 10.0816 TIMING: 2146000 CPU: 5884.89, 0.00276733/step Wall: 5884.89, 0.00276733/step, 2.19388 hours remaining, 207.765625 MB of memory in use. ENERGY: 2146000 625.7032 1799.3843 1731.7759 95.2883 -211871.9708 17997.2355 0.0000 0.0000 34457.5231 -155165.0605 298.8335 -189622.5835 -155069.3643 299.4877 -309.9021 -278.3682 564924.3978 -4.9632 -4.7783 PRESSURE: 2147000 -158.661 78.1881 21.3879 78.1871 -87.7449 -37.9075 21.3882 -37.9085 170.52 GPRESSURE: 2147000 -109.859 185.503 14.5186 -5.672 -53.6306 -10.073 55.5108 42.187 192.021 PRESSAVG: 2147000 -26.0231 26.179 1.9795 26.1791 -1.08502 3.74491 1.97947 3.74486 21.3693 GPRESSAVG: 2147000 -26.2755 26.3516 1.90563 26.3523 -0.76393 3.97162 1.82652 3.41361 21.4187 TIMING: 2147000 CPU: 5887.46, 0.0025664/step Wall: 5887.46, 0.0025664/step, 2.03387 hours remaining, 207.765625 MB of memory in use. ENERGY: 2147000 615.6820 1827.8162 1732.1840 100.5453 -212504.4453 18362.4869 0.0000 0.0000 34599.1193 -155266.6116 300.0615 -189865.7309 -155174.0017 299.8747 -25.2955 9.5105 560869.7724 -1.9129 -1.8736 PRESSURE: 2148000 146.235 72.679 -107.986 72.6794 606.583 44.7171 -107.986 44.7162 176.82 GPRESSURE: 2148000 199.79 39.9966 -79.7011 18.5336 639.857 87.0899 -83.4385 -27.3197 198.776 PRESSAVG: 2148000 -20.5695 14.172 1.76795 14.1721 22.813 37.7928 1.76797 37.7928 -12.9411 GPRESSAVG: 2148000 -20.3779 14.2961 1.86112 14.0285 22.7275 37.4372 1.40437 37.8195 -12.6988 TIMING: 2148000 CPU: 5890.02, 0.00256585/step Wall: 5890.02, 0.00256585/step, 2.03272 hours remaining, 207.765625 MB of memory in use. ENERGY: 2148000 586.6825 1790.7317 1760.0611 102.7786 -212841.4989 18599.7164 0.0000 0.0000 34697.5666 -155303.9620 300.9153 -190001.5286 -155215.3746 299.4315 309.8793 346.1413 560483.2774 -3.5659 -3.4497 LDB: ============= START OF LOAD BALANCING ============== 5894.05 LDB: ============== END OF LOAD BALANCING =============== 5894.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5894.06 LDB: ============= START OF LOAD BALANCING ============== 5894.31 LDB: Largest compute 5842 load 0.019113 is 16.1% of average load 0.119044 LDB: Average compute 0.001338 is 1.1% of average load 0.119044 LDB: TIME 5894.32 LOAD: AVG 0.119044 MAX 0.17092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.309 MB LDB: TIME 5894.32 LOAD: AVG 0.119044 MAX 0.17092 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: TIME 5894.32 LOAD: AVG 0.119044 MAX 0.17092 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5894.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5894.32 PRESSURE: 2149000 79.8581 -85.2051 -76.9082 -85.205 163.92 241.493 -76.909 241.493 36.3846 GPRESSURE: 2149000 138.76 -29.5922 -84.0219 -82.0513 171.186 251.87 -1.72432 202.046 69.9622 PRESSAVG: 2149000 24.9504 30.0708 15.0815 30.0708 -15.8644 20.6592 15.0815 20.6592 0.435286 GPRESSAVG: 2149000 25.0188 29.9948 15.25 30.1542 -15.6749 20.7588 15.1536 20.9567 0.255858 TIMING: 2149000 CPU: 5892.61, 0.00258307/step Wall: 5892.61, 0.00258307/step, 2.04565 hours remaining, 209.375000 MB of memory in use. ENERGY: 2149000 590.4151 1789.3233 1730.1639 103.7903 -212570.5453 18201.2953 0.0000 0.0000 34553.3070 -155602.2504 299.6642 -190155.5574 -155508.3218 298.6057 93.3877 126.6362 559511.6633 3.1738 3.1999 PRESSURE: 2150000 33.4934 60.6734 -146.122 60.6728 1.34683 -57.2745 -146.121 -57.2738 -136.718 GPRESSURE: 2150000 70.5749 87.7745 -146.6 64.3163 26.2265 57.6243 -112.739 -124.571 -105.394 PRESSAVG: 2150000 19.2914 34.1945 -6.5462 34.1944 11.3091 4.18311 -6.54624 4.18312 -6.46065 GPRESSAVG: 2150000 19.3804 34.1243 -6.69963 34.9051 11.267 4.5877 -6.63256 3.71766 -6.37393 TIMING: 2150000 CPU: 5895.17, 0.00256787/step Wall: 5895.17, 0.00256787/step, 2.0329 hours remaining, 209.445312 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: 2150000 611.7931 1761.3516 1713.3709 103.4639 -212977.6395 18489.0631 0.0000 0.0000 34554.6628 -155743.9342 299.6760 -190298.5970 -155655.5457 298.2411 -33.9591 -2.8641 562822.2788 8.0466 8.0912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2150000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2150000 WRITING COORDINATES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2151000 -133.634 -164.616 25.4495 -164.617 -45.5823 -60.9135 25.4495 -60.9139 -70.9478 GPRESSURE: 2151000 -75.4849 -256.875 -80.6511 -189.152 -27.6099 -13.4788 89.6503 -42.1983 -52.8955 PRESSAVG: 2151000 -0.133316 -12.2902 -14.2526 -12.2902 6.70831 18.0244 -14.2525 18.0245 -15.6307 GPRESSAVG: 2151000 -0.239759 -12.3075 -14.2589 -12.8268 6.61191 17.9802 -14.1103 17.6602 -15.35 TIMING: 2151000 CPU: 5897.99, 0.00281316/step Wall: 5897.99, 0.00281316/step, 2.2263 hours remaining, 209.445312 MB of memory in use. ENERGY: 2151000 602.6709 1778.3050 1737.0917 94.6986 -212276.1866 18212.0644 0.0000 0.0000 34570.7632 -155280.5928 299.8156 -189851.3559 -155185.8662 298.1222 -83.3880 -51.9968 562143.9495 -3.0186 -2.9926 PRESSURE: 2152000 70.7135 -118.152 61.4055 -118.152 -292.414 177.572 61.4051 177.572 -383.044 GPRESSURE: 2152000 106.813 -123.543 62.3243 -22.7116 -260.511 145.736 134.086 167.959 -364.929 PRESSAVG: 2152000 26.5536 -8.88077 -6.25113 -8.88078 -1.05198 -14.3511 -6.25116 -14.3512 -10.2722 GPRESSAVG: 2152000 26.6516 -8.756 -6.37043 -8.72196 -1.19994 -14.7322 -6.08278 -13.5654 -10.4208 TIMING: 2152000 CPU: 5900.57, 0.00258031/step Wall: 5900.57, 0.00258031/step, 2.04131 hours remaining, 209.445312 MB of memory in use. ENERGY: 2152000 589.0051 1777.6754 1740.3190 93.7077 -211977.7404 17967.7926 0.0000 0.0000 34545.4994 -155263.7413 299.5965 -189809.2407 -155179.4008 299.2979 -201.5816 -172.8755 562093.1385 5.0765 5.0103 LDB: ============= START OF LOAD BALANCING ============== 5904.6 LDB: ============== END OF LOAD BALANCING =============== 5904.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5904.6 LDB: ============= START OF LOAD BALANCING ============== 5904.86 LDB: Largest compute 5842 load 0.019745 is 16.6% of average load 0.119034 LDB: Average compute 0.001342 is 1.1% of average load 0.119034 LDB: TIME 5904.86 LOAD: AVG 0.119034 MAX 0.168017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.145 MB LDB: TIME 5904.86 LOAD: AVG 0.119034 MAX 0.168017 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: TIME 5904.86 LOAD: AVG 0.119034 MAX 0.168017 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5904.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5904.87 PRESSURE: 2153000 -220.292 102.912 -113.434 102.913 -232.556 3.955 -113.433 3.9544 -98.731 GPRESSURE: 2153000 -166.265 137.298 -79.7689 59.5971 -186.106 -107.723 -16.4809 -5.00337 -92.1991 PRESSAVG: 2153000 -0.991568 -15.5269 -17.6957 -15.5269 2.07092 -7.41348 -17.6957 -7.41351 -5.72687 GPRESSAVG: 2153000 -0.816984 -15.3109 -17.6051 -15.7259 2.39147 -7.51681 -17.8209 -7.35836 -6.15998 TIMING: 2153000 CPU: 5903.16, 0.00259193/step Wall: 5903.16, 0.00259193/step, 2.04978 hours remaining, 209.746094 MB of memory in use. ENERGY: 2153000 623.8166 1815.5914 1752.6921 107.2947 -212343.5616 18115.5511 0.0000 0.0000 34552.3733 -155376.2423 299.6561 -189928.6157 -155272.8492 299.1199 -183.8596 -148.1900 559892.6755 -1.5492 -1.5285 PRESSURE: 2154000 -138.452 122.132 -47.8762 122.133 41.338 211.9 -47.8757 211.901 -48.8143 GPRESSURE: 2154000 -93.2957 100.23 -67.0074 138.137 84.1678 170.184 -52.919 186.646 -35.2939 PRESSAVG: 2154000 14.9947 4.41105 1.95139 4.41106 -17.5509 -5.57168 1.95135 -5.57171 0.914937 GPRESSAVG: 2154000 14.8016 4.08242 1.85041 4.3821 -17.4812 -5.13845 1.90931 -5.57701 0.988199 TIMING: 2154000 CPU: 5905.73, 0.00257255/step Wall: 5905.73, 0.00257255/step, 2.03374 hours remaining, 209.949219 MB of memory in use. ENERGY: 2154000 590.2507 1812.5519 1715.1006 97.2563 -212147.3689 18115.0536 0.0000 0.0000 34538.0329 -155279.1229 299.5317 -189817.1558 -155181.9161 299.2618 -48.6428 -14.8073 562076.9771 -0.5471 -0.5638 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2155000 WRITING COORDINATES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2155000 -130.763 132.132 4.86393 132.134 -206.093 118.774 4.86447 118.773 -341.39 GPRESSURE: 2155000 -79.188 101.257 -5.15621 122.409 -181.771 29.9318 57.175 128.366 -323.086 PRESSAVG: 2155000 18.9825 35.8283 -4.09442 35.8282 20.9675 3.27136 -4.09444 3.27135 -27.9564 GPRESSAVG: 2155000 19.2204 35.7524 -4.17286 35.5702 20.9306 3.31933 -3.96375 3.05346 -27.9744 TIMING: 2155000 CPU: 5908.34, 0.00261108/step Wall: 5908.34, 0.00261108/step, 2.06348 hours remaining, 210.074219 MB of memory in use. ENERGY: 2155000 578.5687 1814.9831 1722.5044 104.2559 -211796.3345 17809.4193 0.0000 0.0000 34360.3243 -155406.2789 297.9906 -189766.6032 -155309.5692 299.1705 -226.0818 -194.6818 561334.2193 3.9979 4.0589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2155000 WRITING VELOCITIES TO RESTART FILE AT STEP 2155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2156000 -130.712 -25.803 98.4103 -25.8037 -89.8676 -11.1027 98.4094 -11.1009 83.6085 GPRESSURE: 2156000 -72.3092 -138.596 83.9189 47.2951 -100.21 33.829 101.684 68.6252 122.74 PRESSAVG: 2156000 -22.0076 -25.2136 12.0569 -25.2136 4.54545 -11.7948 12.0568 -11.7949 15.504 GPRESSAVG: 2156000 -21.9394 -25.148 12.1507 -24.7248 4.70251 -11.8926 11.6378 -11.204 15.465 TIMING: 2156000 CPU: 5910.93, 0.00258976/step Wall: 5910.93, 0.00258976/step, 2.04591 hours remaining, 210.074219 MB of memory in use. ENERGY: 2156000 611.7402 1792.4962 1741.9054 103.4272 -212549.2277 18304.2862 0.0000 0.0000 34567.4110 -155427.9615 299.7865 -189995.3725 -155336.2961 299.0919 -45.6570 -16.5930 562221.0744 -0.6527 -0.5906 LDB: ============= START OF LOAD BALANCING ============== 5914.96 LDB: ============== END OF LOAD BALANCING =============== 5914.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5914.96 LDB: ============= START OF LOAD BALANCING ============== 5915.22 LDB: Largest compute 5842 load 0.020652 is 17.3% of average load 0.119160 LDB: Average compute 0.001341 is 1.1% of average load 0.119160 LDB: TIME 5915.22 LOAD: AVG 0.11916 MAX 0.167332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.262 MB LDB: TIME 5915.22 LOAD: AVG 0.11916 MAX 0.167332 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: TIME 5915.22 LOAD: AVG 0.11916 MAX 0.167332 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5915.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5915.23 PRESSURE: 2157000 84.3751 99.8691 -100.445 99.8687 73.2867 -135.982 -100.444 -135.983 285.796 GPRESSURE: 2157000 116.826 67.2314 -95.9729 115.872 83.5808 -146.178 -16.0174 -101.871 333.729 PRESSAVG: 2157000 -9.21875 -3.68223 -62.9944 -3.68224 -2.99198 18.1282 -62.9945 18.1283 19.0464 GPRESSAVG: 2157000 -9.41912 -3.89925 -63.6399 -3.56117 -2.40008 18.1069 -61.9903 17.7006 18.9897 TIMING: 2157000 CPU: 5913.52, 0.00258395/step Wall: 5913.52, 0.00258395/step, 2.04061 hours remaining, 209.628906 MB of memory in use. ENERGY: 2157000 623.1491 1806.9987 1736.8863 95.2941 -212994.9489 18490.9955 0.0000 0.0000 34241.6499 -155999.9753 296.9613 -190241.6253 -155909.2697 298.3650 147.8194 178.0452 559099.2805 2.2786 2.3902 PRESSURE: 2158000 207.904 105.63 103.89 105.63 -216.762 -121.487 103.889 -121.487 125.661 GPRESSURE: 2158000 235.602 220.352 145.196 32.0334 -180.429 -18.5761 108.13 -200.305 157.203 PRESSAVG: 2158000 38.3868 -13.9513 -0.250035 -13.9513 -18.2783 -1.07354 -0.250026 -1.07357 -32.0866 GPRESSAVG: 2158000 38.4679 -13.9514 0.394096 -14.2128 -18.6619 -0.740284 -0.857829 -1.11134 -31.9564 TIMING: 2158000 CPU: 5916.08, 0.00256723/step Wall: 5916.08, 0.00256723/step, 2.02669 hours remaining, 209.628906 MB of memory in use. ENERGY: 2158000 610.4794 1751.8332 1761.1479 114.9909 -212982.0358 18380.2783 0.0000 0.0000 34743.1953 -155620.1108 301.3110 -190363.3061 -155524.4989 298.2775 38.9344 70.7919 560357.5012 -3.9927 -4.0501 PRESSURE: 2159000 329.95 108.779 -81.1918 108.779 156.885 186.566 -81.1906 186.566 288.868 GPRESSURE: 2159000 316.581 85.2346 -25.7093 107.157 216.25 172.704 -85.5534 157.575 342.249 PRESSAVG: 2159000 0.0265068 -24.8296 13.3121 -24.8296 10.4349 -16.6382 13.3121 -16.6382 7.61661 GPRESSAVG: 2159000 -0.013105 -24.3635 12.9162 -24.8471 10.4816 -17.06 13.4185 -16.6018 7.42801 TIMING: 2159000 CPU: 5918.66, 0.00257781/step Wall: 5918.66, 0.00257781/step, 2.03433 hours remaining, 209.628906 MB of memory in use. ENERGY: 2159000 596.0368 1749.9796 1757.9428 104.9434 -212906.3651 18841.8377 0.0000 0.0000 34695.0360 -155160.5888 300.8933 -189855.6248 -155066.1924 299.1221 258.5680 291.6935 561719.7758 6.0260 5.9655 PRESSURE: 2160000 -65.0546 -8.22426 23.9685 -8.22467 124.691 -47.0515 23.9677 -47.0499 -427.026 GPRESSURE: 2160000 -1.08557 -87.0489 84.8784 68.3554 142.753 19.2876 -42.7273 -23.9335 -398.232 PRESSAVG: 2160000 -6.46038 -36.0401 -19.2622 -36.0401 16.0527 2.04271 -19.2623 2.04269 -20.5194 GPRESSAVG: 2160000 -6.47924 -36.4284 -19.2533 -35.5896 15.9194 2.67337 -19.5104 2.10932 -20.4364 TIMING: 2160000 CPU: 5921.24, 0.00257338/step Wall: 5921.24, 0.00257338/step, 2.03011 hours remaining, 209.628906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2160000 580.0792 1828.3019 1738.9599 94.1653 -211888.8993 18058.6149 0.0000 0.0000 34379.2929 -155209.4852 298.1551 -189588.7780 -155108.4303 299.6757 -122.4634 -85.5217 562044.0945 -3.6424 -3.6654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2160000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2160000 WRITING COORDINATES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 5938.4 LDB: ============== END OF LOAD BALANCING =============== 5938.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5938.4 LDB: ============= START OF LOAD BALANCING ============== 5938.66 LDB: Largest compute 5842 load 0.020252 is 17.0% of average load 0.119133 LDB: Average compute 0.001340 is 1.1% of average load 0.119133 LDB: TIME 5938.66 LOAD: AVG 0.119133 MAX 0.166456 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.781 MB LDB: TIME 5938.67 LOAD: AVG 0.119133 MAX 0.166456 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.797 MB LDB: TIME 5938.67 LOAD: AVG 0.119133 MAX 0.166456 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.797 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5938.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5938.67 PRESSURE: 2161000 -50.1756 23.5445 131.716 23.5448 -38.2246 -7.37042 131.715 -7.37103 -297.879 GPRESSURE: 2161000 -43.5163 4.61235 169.818 32.7184 -28.3225 19.0402 151.39 -26.5291 -215.07 PRESSAVG: 2161000 -27.0851 17.1073 2.02236 17.1072 21.3311 -5.87477 2.02235 -5.87473 18.6123 GPRESSAVG: 2161000 -27.1233 17.336 2.04325 16.8586 21.0008 -6.05904 2.55571 -6.15859 19.057 TIMING: 2161000 CPU: 5936.97, 0.0157322/step Wall: 5936.97, 0.0157322/step, 12.4066 hours remaining, 209.617188 MB of memory in use. ENERGY: 2161000 600.6035 1798.9892 1740.0141 93.7354 -211743.8001 17805.5353 0.0000 0.0000 34359.7570 -155345.1656 297.9856 -189704.9226 -155253.6614 299.6950 -128.7598 -95.6363 560104.6942 4.2861 4.3115 PRESSURE: 2162000 -189.032 -88.6373 131.214 -88.6369 -79.3159 204.147 131.214 204.147 -178.77 GPRESSURE: 2162000 -200.35 -126.402 99.5845 -28.3945 -55.0259 251.543 95.3776 215.992 -97.2093 PRESSAVG: 2162000 -9.87836 -32.6149 9.96984 -32.6149 14.5806 24.2739 9.96984 24.2739 -4.5845 GPRESSAVG: 2162000 -9.81758 -32.9115 10.2909 -32.5845 14.6016 24.1256 9.92523 24.5641 -4.8713 TIMING: 2162000 CPU: 5939.56, 0.00259721/step Wall: 5939.56, 0.00259721/step, 2.04747 hours remaining, 209.816406 MB of memory in use. ENERGY: 2162000 585.5820 1817.8388 1747.8697 88.0269 -211962.3084 17879.3346 0.0000 0.0000 34426.0306 -155417.6259 298.5604 -189843.6565 -155324.0505 299.3720 -149.0395 -117.5282 561727.0013 0.0393 -0.0291 PRESSURE: 2163000 42.5669 -93.2982 38.0326 -93.2987 41.7965 -44.2845 38.0334 -44.2839 4.02726 GPRESSURE: 2163000 77.9719 -62.8132 22.7958 -106.882 72.8872 -74.5869 25.1135 -22.1983 37.5539 PRESSAVG: 2163000 22.065 -9.48359 -26.212 -9.48356 -19.0249 37.5552 -26.212 37.5552 -1.9157 GPRESSAVG: 2163000 21.9714 -9.46001 -26.5669 -9.83707 -18.9148 37.4849 -26.5292 37.4661 -2.04646 TIMING: 2163000 CPU: 5942.15, 0.00258298/step Wall: 5942.15, 0.00258298/step, 2.03553 hours remaining, 209.816406 MB of memory in use. ENERGY: 2163000 617.7311 1753.1212 1723.3334 109.3613 -212583.2521 18513.9669 0.0000 0.0000 34394.0025 -155471.7357 298.2826 -189865.7382 -155382.1273 298.8477 29.4636 62.8043 562076.7276 0.3748 0.3367 PRESSURE: 2164000 22.8703 140.281 -113.51 140.283 192.23 -57.7897 -113.509 -57.7898 -3.87016 GPRESSURE: 2164000 59.3212 171.637 -116.355 103.534 160.494 -135.348 8.53727 -47.4665 89.913 PRESSAVG: 2164000 4.1204 47.2769 11.9441 47.2769 -7.87405 -19.3826 11.9441 -19.3826 -0.771125 GPRESSAVG: 2164000 4.15338 47.4947 12.7609 47.5812 -7.95853 -19.4841 11.9431 -19.2217 -0.775641 TIMING: 2164000 CPU: 5944.72, 0.00256761/step Wall: 5944.72, 0.00256761/step, 2.02271 hours remaining, 209.816406 MB of memory in use. ENERGY: 2164000 573.4719 1839.5338 1739.2137 105.6988 -212665.2019 18400.8427 0.0000 0.0000 34561.9502 -155444.4910 299.7392 -190006.4411 -155347.6082 298.6484 70.4101 103.2427 562445.6076 -1.5083 -1.5269 LDB: ============= START OF LOAD BALANCING ============== 5948.75 LDB: ============== END OF LOAD BALANCING =============== 5948.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5948.75 LDB: ============= START OF LOAD BALANCING ============== 5949 LDB: Largest compute 5842 load 0.018600 is 15.6% of average load 0.119026 LDB: Average compute 0.001338 is 1.1% of average load 0.119026 LDB: TIME 5949.01 LOAD: AVG 0.119026 MAX 0.168952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.82 MB LDB: TIME 5949.01 LOAD: AVG 0.119026 MAX 0.168952 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: TIME 5949.01 LOAD: AVG 0.119026 MAX 0.168952 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.023 MB LDB: ============== END OF LOAD BALANCING =============== 5949.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5949.01 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 128.844 -59.84 -5.35263 -59.841 -19.4554 -61.176 -5.35422 -61.176 -88.2797 GPRESSURE: 2165000 120.856 20.6553 -18.4477 -45.6498 4.40604 -77.5062 -3.98057 -34.5783 -6.68483 PRESSAVG: 2165000 27.834 -51.7532 -11.209 -51.7532 -18.4395 9.09498 -11.209 9.09502 -10.3831 GPRESSAVG: 2165000 27.8246 -51.4013 -11.5841 -51.7466 -18.4517 8.88944 -11.2332 8.78331 -10.3932 TIMING: 2165000 CPU: 5948.58, 0.00386105/step Wall: 5948.58, 0.00386105/step, 3.04057 hours remaining, 208.410156 MB of memory in use. ENERGY: 2165000 598.6509 1762.6945 1713.8477 103.9265 -212837.5142 18390.0482 0.0000 0.0000 34318.2393 -155950.1070 297.6256 -190268.3463 -155858.9224 298.1141 7.0363 39.5258 560322.8195 -0.3295 -0.3401 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2165000 PRESSURE: 2166000 174.388 -163.663 -168.85 -163.662 -7.21919 -7.64849 -168.85 -7.64738 94.2568 GPRESSURE: 2166000 186.24 -194.89 -220.162 -120.699 116.174 45.1227 -106.76 50.6805 57.0289 PRESSAVG: 2166000 -13.7011 -19.2374 -42.7769 -19.2374 15.8723 5.55129 -42.7769 5.55128 10.5984 GPRESSAVG: 2166000 -13.8811 -19.5947 -42.5708 -18.824 16.0061 5.68145 -42.3899 5.71618 10.6231 TIMING: 2166000 CPU: 5951.15, 0.00257288/step Wall: 5951.15, 0.00257288/step, 2.02543 hours remaining, 208.410156 MB of memory in use. ENERGY: 2166000 607.2827 1779.2516 1738.5361 104.2145 -212945.6050 18565.0032 0.0000 0.0000 34375.8139 -155775.5030 298.1249 -190151.3169 -155686.4418 298.1682 87.1420 119.8142 560335.6629 4.2565 4.2494 PRESSURE: 2167000 35.3757 -30.3705 3.94239 -30.3704 44.3372 -146.829 3.94297 -146.83 -483.006 GPRESSURE: 2167000 119.135 -55.4977 -76.4689 -105.336 10.889 -33.9672 47.5049 -191.922 -438.459 PRESSAVG: 2167000 0.643295 0.767656 -17.1576 0.767624 -8.12116 0.23912 -17.1576 0.239078 29.867 GPRESSAVG: 2167000 0.771584 0.814363 -17.4636 0.54786 -8.22851 0.0762265 -17.5277 0.418578 29.8548 TIMING: 2167000 CPU: 5953.72, 0.00256797/step Wall: 5953.72, 0.00256797/step, 2.02085 hours remaining, 208.410156 MB of memory in use. ENERGY: 2167000 621.5445 1798.2042 1706.1067 103.6256 -212429.6693 18075.2039 0.0000 0.0000 34502.2129 -155622.7716 299.2211 -190124.9845 -155525.1003 298.8496 -134.4310 -102.8119 561403.5015 7.4630 7.4660 PRESSURE: 2168000 -98.188 -115.617 -68.3719 -115.616 -236.414 14.0542 -68.3724 14.0551 -183.649 GPRESSURE: 2168000 -115.077 -187.476 32.3156 -49.7999 -158.181 27.1064 -115.454 -52.2324 -146.259 PRESSAVG: 2168000 -25.6621 8.17551 -20.9872 8.17553 8.43912 -33.2781 -20.9872 -33.2781 17.8029 GPRESSAVG: 2168000 -25.7532 7.84866 -20.5394 8.44822 8.45846 -33.165 -21.072 -33.6982 17.828 TIMING: 2168000 CPU: 5956.28, 0.00256072/step Wall: 5956.28, 0.00256072/step, 2.01444 hours remaining, 208.410156 MB of memory in use. ENERGY: 2168000 583.2319 1793.5376 1736.2916 97.7085 -212495.9349 18255.3203 0.0000 0.0000 34371.4361 -155658.4089 298.0869 -190029.8450 -155566.5301 298.8386 -172.7502 -139.8389 562043.4771 0.1933 0.1777 LDB: ============= START OF LOAD BALANCING ============== 5960.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5960.3 LDB: =============== DONE WITH MIGRATION ================ 5960.3 LDB: ============= START OF LOAD BALANCING ============== 5960.56 LDB: Largest compute 5842 load 0.017432 is 14.6% of average load 0.119048 LDB: Average compute 0.001345 is 1.1% of average load 0.119048 LDB: TIME 5960.56 LOAD: AVG 0.119048 MAX 0.167237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 5960.57 LOAD: AVG 0.119048 MAX 0.167237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 5960.57 LOAD: AVG 0.119048 MAX 0.167237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: ============== END OF LOAD BALANCING =============== 5960.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5960.57 PRESSURE: 2169000 14.4257 -103.818 -66.9012 -103.818 85.1714 14.6393 -66.9018 14.64 101.441 GPRESSURE: 2169000 36.1315 -48.0515 -59.5563 -88.4978 140.331 86.3536 -0.291628 -6.1319 119.967 PRESSAVG: 2169000 -23.9173 1.02636 -3.76636 1.02631 -3.48028 28.41 -3.76634 28.41 40.9568 GPRESSAVG: 2169000 -23.9878 1.56386 -4.42857 0.816133 -3.26666 28.3245 -3.51492 28.0496 40.8726 TIMING: 2169000 CPU: 5958.86, 0.00258383/step Wall: 5958.86, 0.00258383/step, 2.03189 hours remaining, 209.812500 MB of memory in use. ENERGY: 2169000 577.2251 1799.2598 1719.4980 117.7286 -212427.5661 18405.9820 0.0000 0.0000 34429.0474 -155378.8252 298.5866 -189807.8726 -155289.4349 298.2744 67.0127 98.8098 562821.4090 4.5198 4.5394 WRITING VELOCITIES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2170000 WRITING COORDINATES TO RESTART FILE AT STEP 2170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2170000 -64.0715 -241.238 17.3409 -241.239 -234.486 20.1788 17.3414 20.1785 -101.74 GPRESSURE: 2170000 -32.4525 -335.468 9.26925 -143.265 -165.451 99.8009 32.2108 33.5002 -102.773 PRESSAVG: 2170000 21.9919 -30.2637 4.67238 -30.2637 -14.9367 -18.7036 4.67239 -18.7036 -10.0808 GPRESSAVG: 2170000 21.7667 -30.617 4.70216 -30.0899 -14.7277 -18.4469 4.073 -18.6162 -9.91457 TIMING: 2170000 CPU: 5961.46, 0.00260227/step Wall: 5961.46, 0.00260227/step, 2.04567 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: 2170000 607.4380 1751.5597 1750.8191 102.5098 -211835.6224 18110.6448 0.0000 0.0000 34484.6630 -155027.9880 299.0689 -189512.6510 -154931.9886 299.3502 -133.4327 -100.2255 562846.5409 -1.0085 -0.9585 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2170000 PRESSURE: 2171000 -44.4769 -198.845 39.837 -198.846 -114.812 37.6253 39.8364 37.6255 -64.9956 GPRESSURE: 2171000 -1.88717 -227.446 59.2932 -208.594 -104.368 10.4643 -6.81473 24.7174 -16.4683 PRESSAVG: 2171000 5.90569 -14.9195 5.43713 -14.9195 -14.1649 8.44275 5.43713 8.44278 -23.2276 GPRESSAVG: 2171000 6.31799 -14.6155 5.16603 -15.2795 -14.4806 8.32736 5.54903 8.51141 -23.2803 TIMING: 2171000 CPU: 5964.03, 0.00256387/step Wall: 5964.03, 0.00256387/step, 2.01477 hours remaining, 210.136719 MB of memory in use. ENERGY: 2171000 586.7920 1813.4562 1724.2334 95.5107 -211882.0276 18145.5018 0.0000 0.0000 34369.9794 -155146.5541 298.0743 -189516.5335 -155053.5812 299.2964 -74.7616 -40.9079 563620.5014 -10.4956 -10.4809 PRESSURE: 2172000 -314.629 -57.0809 -16.3049 -57.0806 25.688 71.9281 -16.3052 71.9297 38.9386 GPRESSURE: 2172000 -309.507 -153.247 -110.943 -110.071 52.236 53.0851 109.533 13.2792 109.364 PRESSAVG: 2172000 -21.9105 2.63272 -21.4966 2.63271 0.377753 -0.232061 -21.4966 -0.232121 24.5654 GPRESSAVG: 2172000 -22.1295 2.63864 -21.1529 2.75628 0.58386 -0.701756 -21.6298 0.0306961 24.6641 TIMING: 2172000 CPU: 5966.59, 0.00256403/step Wall: 5966.59, 0.00256403/step, 2.01419 hours remaining, 210.136719 MB of memory in use. ENERGY: 2172000 583.0628 1818.9072 1729.1962 101.7763 -212102.1853 18171.0308 0.0000 0.0000 34277.1858 -155421.0262 297.2695 -189698.2119 -155326.1980 299.2840 -83.3342 -49.3024 562547.6155 1.0109 1.0395 LDB: ============= START OF LOAD BALANCING ============== 5970.62 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 5970.62 LDB: =============== DONE WITH MIGRATION ================ 5970.62 LDB: ============= START OF LOAD BALANCING ============== 5970.88 LDB: Largest compute 5842 load 0.019150 is 16.1% of average load 0.119082 LDB: Average compute 0.001344 is 1.1% of average load 0.119082 LDB: TIME 5970.88 LOAD: AVG 0.119082 MAX 0.166773 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.633 MB LDB: TIME 5970.88 LOAD: AVG 0.119082 MAX 0.166773 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 5970.88 LOAD: AVG 0.119082 MAX 0.166773 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: ============== END OF LOAD BALANCING =============== 5970.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5970.89 PRESSURE: 2173000 100.226 26.8783 -30.1444 26.8784 24.8499 -37.5908 -30.1449 -37.5905 415.445 GPRESSURE: 2173000 79.6634 -41.4751 -90.7793 53.7808 109.312 -21.2282 8.90744 -59.168 445.975 PRESSAVG: 2173000 41.2611 19.7224 17.8104 19.7224 -22.1557 -13.1913 17.8104 -13.1913 -16.9695 GPRESSAVG: 2173000 41.3212 19.7311 17.4746 19.717 -22.2221 -12.6589 17.9294 -12.9468 -16.7825 TIMING: 2173000 CPU: 5969.17, 0.00257803/step Wall: 5969.17, 0.00257803/step, 2.02447 hours remaining, 209.941406 MB of memory in use. ENERGY: 2173000 611.7515 1815.2710 1750.6519 106.7176 -212832.5144 18556.9387 0.0000 0.0000 34395.3835 -155595.8002 298.2946 -189991.1837 -155505.7911 298.7863 180.1735 211.6500 560838.9409 0.7120 0.7722 PRESSURE: 2174000 23.5461 32.8516 106.919 32.8527 -32.3908 -94.1842 106.919 -94.1832 197.424 GPRESSURE: 2174000 74.6521 6.76954 252.512 -13.9054 3.68352 -95.2826 79.0224 -134.003 207.776 PRESSAVG: 2174000 -28.7513 -4.71591 -0.589771 -4.71593 18.4553 -7.61755 -0.589763 -7.61754 17.3157 GPRESSAVG: 2174000 -28.833 -4.85041 -0.257505 -4.69289 18.2486 -8.00479 -0.77223 -7.99683 17.4578 TIMING: 2174000 CPU: 5971.74, 0.00256617/step Wall: 5971.74, 0.00256617/step, 2.01444 hours remaining, 210.144531 MB of memory in use. ENERGY: 2174000 579.2514 1819.5762 1730.2467 103.8723 -212478.7475 18343.7683 0.0000 0.0000 34280.6834 -155621.3491 297.2999 -189902.0325 -155539.9165 298.6370 62.8598 95.3705 561214.7199 2.3399 2.2911 PRESSURE: 2175000 21.8646 2.81487 65.3919 2.81581 28.2467 27.7484 65.3931 27.7482 -14.5432 GPRESSURE: 2175000 -9.75703 49.8536 81.0729 51.9022 90.2655 -8.51006 78.2096 28.7482 39.0949 PRESSAVG: 2175000 26.1538 -9.25998 -3.72466 -9.25997 -25.0426 10.8315 -3.72467 10.8315 3.55763 GPRESSAVG: 2175000 26.3965 -9.29587 -4.04014 -9.09794 -24.8406 11.3204 -3.8069 10.9708 3.22609 TIMING: 2175000 CPU: 5974.31, 0.0025731/step Wall: 5974.31, 0.0025731/step, 2.01917 hours remaining, 210.144531 MB of memory in use. ENERGY: 2175000 623.4933 1719.8472 1726.4562 104.8963 -212079.1858 18287.5515 0.0000 0.0000 34380.4737 -155236.4677 298.1653 -189616.9414 -155146.5798 298.8741 11.8560 39.8678 562415.3351 1.5563 1.5940 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2175000 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: 2176000 -164.541 30.6521 73.5015 30.6526 30.7824 44.2491 73.5006 44.2486 -205.409 GPRESSURE: 2176000 -100.36 -16.606 81.4558 121.92 9.99242 15.996 62.986 102.61 -149.442 PRESSAVG: 2176000 -21.9597 -8.16447 5.75896 -8.16448 -9.06088 -5.47539 5.75893 -5.4754 34.4711 GPRESSAVG: 2176000 -22.1217 -8.11753 5.94827 -8.34594 -9.0346 -5.50605 5.73447 -5.53047 34.721 TIMING: 2176000 CPU: 5977.31, 0.00300077/step Wall: 5977.31, 0.00300077/step, 2.35393 hours remaining, 210.269531 MB of memory in use. ENERGY: 2176000 613.3300 1833.6735 1738.3657 99.5873 -212108.5221 18211.8865 0.0000 0.0000 34628.6045 -154983.0746 300.3172 -189611.6791 -154895.6936 299.7073 -113.0559 -79.9368 564122.9287 1.1502 1.1882 LDB: ============= START OF LOAD BALANCING ============== 5981.33 LDB: ============== END OF LOAD BALANCING =============== 5981.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5981.34 LDB: ============= START OF LOAD BALANCING ============== 5981.59 LDB: Largest compute 5844 load 0.019723 is 16.6% of average load 0.119079 LDB: Average compute 0.001345 is 1.1% of average load 0.119079 LDB: TIME 5981.6 LOAD: AVG 0.119079 MAX 0.165141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 5981.6 LOAD: AVG 0.119079 MAX 0.165141 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.062 MB LDB: TIME 5981.6 LOAD: AVG 0.119079 MAX 0.165141 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.062 MB LDB: ============== END OF LOAD BALANCING =============== 5981.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5981.6 PRESSURE: 2177000 -225.526 -125.106 199.983 -125.107 -169.858 264.574 199.984 264.574 -113.159 GPRESSURE: 2177000 -154.836 -146.877 181.521 -150.909 -136.387 159.445 176.781 192.332 -127.589 PRESSAVG: 2177000 -28.5715 -22.165 6.84642 -22.165 -8.69101 3.26398 6.84641 3.264 43.3311 GPRESSAVG: 2177000 -28.1675 -22.1739 6.83206 -21.6911 -8.85602 3.19789 6.87032 3.34117 43.1773 TIMING: 2177000 CPU: 5979.89, 0.00257591/step Wall: 5979.89, 0.00257591/step, 2.01995 hours remaining, 209.683594 MB of memory in use. ENERGY: 2177000 605.1414 1732.5024 1730.2187 100.7494 -211810.0902 18018.6203 0.0000 0.0000 34695.7149 -154927.1429 300.8992 -189622.8578 -154832.4931 300.1874 -169.5143 -139.6037 563549.8810 2.0229 2.0512 PRESSURE: 2178000 -9.92209 80.4237 86.4752 80.4237 -72.2629 -195.799 86.474 -195.801 -316.954 GPRESSURE: 2178000 -4.03266 70.0336 32.997 112.856 -49.1033 -275.952 45.4641 -127.202 -243.251 PRESSAVG: 2178000 -25.2503 -25.1545 -11.8146 -25.1545 -6.5908 -4.69906 -11.8146 -4.69912 32.2364 GPRESSAVG: 2178000 -25.2811 -25.3598 -11.7127 -25.4884 -6.53783 -4.7152 -11.7115 -5.16869 32.4431 TIMING: 2178000 CPU: 5982.45, 0.0025684/step Wall: 5982.45, 0.0025684/step, 2.01334 hours remaining, 209.882812 MB of memory in use. ENERGY: 2178000 615.4920 1802.8207 1719.6361 105.1132 -211881.7013 17987.6850 0.0000 0.0000 34580.0668 -155070.8875 299.8963 -189650.9543 -154976.7074 299.8098 -133.0462 -98.7955 562559.1993 0.1318 0.2081 PRESSURE: 2179000 -249.07 11.5353 134.813 11.536 96.0327 0.972163 134.813 0.97211 -79.1143 GPRESSURE: 2179000 -198.299 27.723 63.1567 14.8109 156.418 -63.8966 211.89 27.4814 -95.2879 PRESSAVG: 2179000 1.44194 8.52755 2.57103 8.52754 -4.05559 18.5053 2.57102 18.5053 3.29901 GPRESSAVG: 2179000 1.6809 8.69804 2.29088 8.5666 -4.03468 18.3899 2.7291 18.5022 3.08777 TIMING: 2179000 CPU: 5985.03, 0.00257639/step Wall: 5985.03, 0.00257639/step, 2.01888 hours remaining, 209.882812 MB of memory in use. ENERGY: 2179000 624.4789 1806.5468 1692.5093 93.2620 -211947.8348 18033.8061 0.0000 0.0000 34444.8361 -155252.3956 298.7235 -189697.2317 -155157.2202 299.8037 -77.3839 -45.7232 561569.0315 0.2285 0.2447 PRESSURE: 2180000 -183.178 -81.9336 -126.448 -81.9345 -99.9473 -45.6135 -126.448 -45.6133 -9.92288 GPRESSURE: 2180000 -152.467 -50.6568 -112.261 -103.158 -59.5431 -40.2069 -97.0626 -72.7014 13.9865 PRESSAVG: 2180000 0.0691305 0.663289 -23.1405 0.663298 29.3916 -1.50029 -23.1405 -1.5003 -24.2383 GPRESSAVG: 2180000 -0.000956006 0.554827 -22.7366 0.552709 29.3051 -1.21232 -23.414 -1.52943 -24.1208 TIMING: 2180000 CPU: 5987.6, 0.00256655/step Wall: 5987.6, 0.00256655/step, 2.01047 hours remaining, 209.882812 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: 2180000 599.2508 1816.5225 1727.9779 102.2129 -211885.5393 17986.6038 0.0000 0.0000 34480.3506 -155172.6208 299.0315 -189652.9714 -155073.1837 299.6169 -97.6826 -66.0079 561289.1119 1.7408 1.7278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2180000 WRITING VELOCITIES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2180000 WRITING COORDINATES TO RESTART FILE AT STEP 2180000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 5991.74 LDB: ============== END OF LOAD BALANCING =============== 5991.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5991.74 LDB: ============= START OF LOAD BALANCING ============== 5992 LDB: Largest compute 5844 load 0.018883 is 15.8% of average load 0.119173 LDB: Average compute 0.001345 is 1.1% of average load 0.119173 LDB: TIME 5992 LOAD: AVG 0.119173 MAX 0.170227 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.008 MB LDB: TIME 5992 LOAD: AVG 0.119173 MAX 0.170227 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: TIME 5992 LOAD: AVG 0.119173 MAX 0.170227 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 5992 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5992.01 PRESSURE: 2181000 -45.47 -157.812 149.202 -157.812 -96.5103 108.334 149.2 108.334 87.489 GPRESSURE: 2181000 -8.11078 -120.035 116.233 -203.823 -62.6141 94.9999 138.178 91.0844 116.981 PRESSAVG: 2181000 -12.1401 1.77417 40.7966 1.77416 -20.9304 -15.1379 40.7966 -15.1378 43.2713 GPRESSAVG: 2181000 -12.2178 2.05407 41.2434 1.59248 -20.6306 -15.6155 40.2736 -14.8441 43.1314 TIMING: 2181000 CPU: 5990.29, 0.00269126/step Wall: 5990.29, 0.00269126/step, 2.1074 hours remaining, 209.234375 MB of memory in use. ENERGY: 2181000 572.9271 1776.8484 1719.6832 103.4101 -212302.9358 18129.6846 0.0000 0.0000 34674.8674 -155325.5149 300.7184 -190000.3823 -155225.5255 299.6526 -18.1638 15.4189 561057.4864 3.4003 3.4276 PRESSURE: 2182000 16.0523 -152.176 31.2889 -152.177 -59.1538 161.897 31.2898 161.896 221.808 GPRESSURE: 2182000 9.65119 -121.893 41.9569 -183.74 16.9454 103.2 75.6499 167.242 257.315 PRESSAVG: 2182000 -1.89227 21.6223 -22.5116 21.6223 -5.85499 24.9291 -22.5116 24.9291 6.42058 GPRESSAVG: 2182000 -1.92195 21.2538 -23.2064 21.6691 -5.96252 24.5266 -21.8966 24.9811 6.44195 TIMING: 2182000 CPU: 5992.86, 0.00257238/step Wall: 5992.86, 0.00257238/step, 2.0136 hours remaining, 209.437500 MB of memory in use. ENERGY: 2182000 582.3729 1805.3726 1729.0952 89.9694 -212302.8624 18293.2828 0.0000 0.0000 34378.4172 -155424.3523 298.1475 -189802.7696 -155331.5383 299.0779 59.5688 94.6372 562910.0588 -0.4422 -0.4808 PRESSURE: 2183000 218.775 3.74302 -157.635 3.74247 101.779 -284.212 -157.635 -284.213 190.367 GPRESSURE: 2183000 304.52 45.9133 -97.0152 51.0653 160.139 -321.586 -200.316 -191.979 157.893 PRESSAVG: 2183000 2.48248 16.8125 -6.71655 16.8125 -23.04 -16.1146 -6.71659 -16.1146 26.4005 GPRESSAVG: 2183000 2.48742 16.7822 -6.49926 16.8229 -23.2662 -15.6693 -6.89402 -15.9998 26.6379 TIMING: 2183000 CPU: 5995.44, 0.00257794/step Wall: 5995.44, 0.00257794/step, 2.01724 hours remaining, 209.437500 MB of memory in use. ENERGY: 2183000 589.6988 1804.9318 1707.5867 109.7936 -213009.5089 18810.0183 0.0000 0.0000 34312.9740 -155674.5056 297.5799 -189987.4796 -155585.1341 298.8530 170.3070 207.5172 562116.7139 1.9477 1.9530 PRESSURE: 2184000 15.8353 -7.34079 57.8413 -7.33974 126.199 -142.891 57.8411 -142.892 -8.39189 GPRESSURE: 2184000 41.4257 -4.93106 52.415 -27.902 149.974 -162.737 124.013 -124.573 43.5953 PRESSAVG: 2184000 -28.3215 -1.02685 1.20984 -1.02679 28.0403 -5.88836 1.20986 -5.88838 10.568 GPRESSAVG: 2184000 -28.1626 -0.939944 1.36834 -1.12999 28.0022 -5.92213 1.19099 -6.45239 10.2788 TIMING: 2184000 CPU: 5998.02, 0.00257768/step Wall: 5998.02, 0.00257768/step, 2.01632 hours remaining, 209.437500 MB of memory in use. ENERGY: 2184000 618.1171 1795.9931 1695.8456 100.4709 -212455.8811 18289.2198 0.0000 0.0000 34440.3961 -155515.8385 298.6850 -189956.2346 -155420.1127 298.8508 44.5476 78.3317 561725.5241 3.4289 3.3728 LDB: ============= START OF LOAD BALANCING ============== 6002.05 LDB: ============== END OF LOAD BALANCING =============== 6002.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6002.05 LDB: ============= START OF LOAD BALANCING ============== 6002.31 LDB: Largest compute 5842 load 0.019060 is 16.0% of average load 0.119004 LDB: Average compute 0.001349 is 1.1% of average load 0.119004 LDB: TIME 6002.32 LOAD: AVG 0.119004 MAX 0.164495 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.07 MB LDB: TIME 6002.32 LOAD: AVG 0.119004 MAX 0.164495 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 6002.32 LOAD: AVG 0.119004 MAX 0.164495 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6002.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6002.32 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2185000 WRITING COORDINATES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2185000 133.271 18.6961 252.853 18.6971 -146.937 53.869 252.855 53.8694 89.5587 GPRESSURE: 2185000 121.74 38.0638 265.463 11.7274 -126.073 161.818 165.998 22.8866 180.283 PRESSAVG: 2185000 -32.1257 -1.09546 -4.19265 -1.09542 36.7361 2.56974 -4.19262 2.56973 -15.4113 GPRESSAVG: 2185000 -32.1995 -0.865534 -4.87317 -0.967168 36.5955 2.58321 -4.21278 3.34303 -15.2951 TIMING: 2185000 CPU: 6000.7, 0.0026795/step Wall: 6000.7, 0.0026795/step, 2.09522 hours remaining, 209.308594 MB of memory in use. ENERGY: 2185000 606.4845 1804.6863 1709.7472 111.4736 -212372.9299 18377.0553 0.0000 0.0000 34618.0706 -155145.4124 300.2259 -189763.4831 -155049.7167 299.0003 25.2976 58.6499 562916.3439 -3.6003 -3.6330 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2185000 WRITING VELOCITIES TO RESTART FILE AT STEP 2185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2186000 -111.235 26.7007 1.50386 26.7014 193.011 -61.2389 1.50516 -61.2379 -132.548 GPRESSURE: 2186000 -73.2588 -68.6481 -56.9845 46.3127 211.374 -99.2374 21.9339 -114.328 -84.4934 PRESSAVG: 2186000 6.59533 7.57275 -16.8738 7.57274 -3.53994 -0.923724 -16.8738 -0.923721 -0.768339 GPRESSAVG: 2186000 6.38902 6.96914 -16.731 7.85751 -3.41746 -1.15909 -16.6611 -0.992849 -0.541681 TIMING: 2186000 CPU: 6003.27, 0.00257513/step Wall: 6003.27, 0.00257513/step, 2.0129 hours remaining, 209.308594 MB of memory in use. ENERGY: 2186000 593.9649 1825.0289 1716.7430 104.1928 -212562.7030 18306.9593 0.0000 0.0000 34662.5272 -155353.2869 300.6114 -190015.8141 -155256.5494 300.0862 -16.9243 17.8740 561001.3338 0.7624 0.8100 PRESSURE: 2187000 -81.4031 56.6477 24.6467 56.6472 192.6 145.952 24.6484 145.951 -9.96937 GPRESSURE: 2187000 -55.4998 23.6477 10.2991 64.9599 212.486 132.859 76.5514 179.279 28.4715 PRESSAVG: 2187000 7.42007 -10.049 -12.357 -10.049 -0.318959 -8.17427 -12.357 -8.17429 6.25397 GPRESSAVG: 2187000 7.59234 -9.9387 -12.2341 -9.91093 -0.363292 -7.87832 -12.2989 -8.64559 6.13942 TIMING: 2187000 CPU: 6005.83, 0.00255945/step Wall: 6005.83, 0.00255945/step, 1.99992 hours remaining, 209.308594 MB of memory in use. ENERGY: 2187000 631.9150 1806.9798 1714.2314 92.7932 -212330.1998 18260.4487 0.0000 0.0000 34587.6012 -155236.2305 299.9616 -189823.8317 -155135.1953 299.5737 33.7424 61.8194 561790.8010 4.4517 4.4562 PRESSURE: 2188000 24.1932 -39.0225 6.74598 -39.0214 151.895 -94.8326 6.74542 -94.8324 -211.152 GPRESSURE: 2188000 55.8335 -16.191 -25.8998 -69.9465 211.786 -76.4365 -40.2008 -86.307 -191.1 PRESSAVG: 2188000 -6.52118 3.05348 -9.7504 3.05346 3.26084 12.6795 -9.7504 12.6795 -3.70443 GPRESSAVG: 2188000 -6.587 3.79484 -9.85699 2.65448 3.13563 12.5084 -9.78789 13.0756 -3.55224 TIMING: 2188000 CPU: 6008.4, 0.0025723/step Wall: 6008.4, 0.0025723/step, 2.00925 hours remaining, 209.308594 MB of memory in use. ENERGY: 2188000 607.1588 1765.5668 1734.5065 98.7302 -212371.8460 18407.8121 0.0000 0.0000 34582.8651 -155175.2065 299.9205 -189758.0716 -155083.1937 299.0885 -11.6878 25.5066 563690.7371 -2.3216 -2.3345 LDB: ============= START OF LOAD BALANCING ============== 6012.43 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6012.43 LDB: =============== DONE WITH MIGRATION ================ 6012.43 LDB: ============= START OF LOAD BALANCING ============== 6012.69 LDB: Largest compute 5842 load 0.019798 is 16.6% of average load 0.118933 LDB: Average compute 0.001344 is 1.1% of average load 0.118933 LDB: TIME 6012.69 LOAD: AVG 0.118933 MAX 0.165889 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.68 MB LDB: TIME 6012.69 LOAD: AVG 0.118933 MAX 0.165889 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.703 MB LDB: TIME 6012.69 LOAD: AVG 0.118933 MAX 0.165889 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.703 MB LDB: ============== END OF LOAD BALANCING =============== 6012.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6012.7 PRESSURE: 2189000 -95.1704 -83.3457 53.4895 -83.346 113.173 109.492 53.4904 109.493 -96.4849 GPRESSURE: 2189000 -1.97282 -134.504 93.2684 -43.0871 99.1138 223.542 117.367 62.0076 -79.7695 PRESSAVG: 2189000 -22.6378 -7.02524 -14.8617 -7.02527 12.9989 -3.00354 -14.8617 -3.00354 15.4505 GPRESSAVG: 2189000 -22.6737 -7.52332 -14.9573 -6.59146 13.173 -2.73946 -15.065 -3.16476 15.145 TIMING: 2189000 CPU: 6010.98, 0.00257752/step Wall: 6010.98, 0.00257752/step, 2.01261 hours remaining, 209.667969 MB of memory in use. ENERGY: 2189000 614.9658 1747.8260 1751.3713 104.6747 -211930.7294 18124.8130 0.0000 0.0000 34635.5917 -154951.4868 300.3778 -189587.0786 -154854.6980 299.3447 -26.1607 5.7905 562406.6613 1.9372 1.8814 PRESSURE: 2190000 -161.047 60.6306 110.512 60.6313 -44.2745 -259.797 110.513 -259.798 6.90068 GPRESSURE: 2190000 -133.106 46.2461 125.192 129.574 41.1031 -244.992 64.3563 -202.824 -14.9794 PRESSAVG: 2190000 11.8251 -5.12687 -18.7724 -5.12686 4.82177 3.82702 -18.7724 3.82707 7.47038 GPRESSAVG: 2190000 11.6713 -5.20775 -18.5212 -5.08727 4.82266 3.43584 -18.3984 3.75194 7.56206 TIMING: 2190000 CPU: 6013.55, 0.00256755/step Wall: 6013.55, 0.00256755/step, 2.00412 hours remaining, 209.812500 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: 2190000 623.7834 1769.9925 1725.5670 101.0089 -212317.4303 18317.1756 0.0000 0.0000 34764.2952 -155015.6075 301.4940 -189779.9027 -154924.8792 300.1377 -66.1403 -35.6609 562259.0961 8.0391 8.0187 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 129.788 -5.58837 180.989 -5.58821 -261.308 -73.3945 180.989 -73.3934 167.389 GPRESSURE: 2191000 156.825 -16.8199 162.144 -4.43679 -204.54 20.0842 166.195 -34.7803 179.051 PRESSAVG: 2191000 -0.271642 -9.31578 24.5551 -9.31579 -7.19275 -25.4791 24.5551 -25.4791 15.3751 GPRESSAVG: 2191000 -0.107443 -8.72502 24.3797 -9.38358 -7.4991 -25.4262 24.6417 -25.3776 15.3849 TIMING: 2191000 CPU: 6016.13, 0.00258628/step Wall: 6016.13, 0.00258628/step, 2.01802 hours remaining, 209.812500 MB of memory in use. ENERGY: 2191000 620.7428 1804.2929 1728.4462 100.2885 -212275.6505 18355.1752 0.0000 0.0000 34503.1805 -155163.5243 299.2295 -189666.7048 -155069.2824 300.2636 11.9563 43.7788 562044.1284 2.6369 2.5928 PRESSURE: 2192000 -183.443 -77.6648 -75.6495 -77.6641 -34.3326 60.4709 -75.65 60.471 -201.36 GPRESSURE: 2192000 -193.471 -43.2758 -71.4529 -52.9391 9.23962 94.9526 14.4397 77.9342 -139.249 PRESSAVG: 2192000 -13.2063 -4.27093 0.192816 -4.27094 13.2543 0.288883 0.192797 0.288938 -9.49239 GPRESSAVG: 2192000 -13.2014 -4.58754 0.0735635 -4.27424 13.137 0.770003 0.263693 0.0333458 -9.61864 TIMING: 2192000 CPU: 6018.7, 0.00256544/step Wall: 6018.7, 0.00256544/step, 2.00104 hours remaining, 209.812500 MB of memory in use. ENERGY: 2192000 641.3070 1762.1133 1725.9078 99.1536 -211991.8911 18105.5026 0.0000 0.0000 34459.4256 -155198.4813 298.8500 -189657.9068 -155105.0367 300.1436 -139.7121 -107.8266 563848.5110 -3.1481 -3.2277 LDB: ============= START OF LOAD BALANCING ============== 6022.73 LDB: ============== END OF LOAD BALANCING =============== 6022.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6022.73 LDB: ============= START OF LOAD BALANCING ============== 6022.99 LDB: Largest compute 5842 load 0.021805 is 18.3% of average load 0.119041 LDB: Average compute 0.001348 is 1.1% of average load 0.119041 LDB: TIME 6022.99 LOAD: AVG 0.119041 MAX 0.167571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.496 MB LDB: TIME 6022.99 LOAD: AVG 0.119041 MAX 0.167571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: TIME 6022.99 LOAD: AVG 0.119041 MAX 0.167571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6022.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6023 PRESSURE: 2193000 43.6796 52.4906 30.7955 52.4894 -164.62 27.8389 30.795 27.8381 -224.695 GPRESSURE: 2193000 84.9685 125.346 -27.8884 -20.1507 -99.4018 124.73 13.2326 4.59488 -233.791 PRESSAVG: 2193000 6.3298 -36.2192 -12.0589 -36.2192 -30.8147 28.395 -12.0589 28.395 26.2075 GPRESSAVG: 2193000 6.48479 -36.176 -11.6164 -36.1884 -30.8543 28.4609 -12.0438 28.6825 26.2374 TIMING: 2193000 CPU: 6021.28, 0.0025832/step Wall: 6021.28, 0.0025832/step, 2.01418 hours remaining, 209.867188 MB of memory in use. ENERGY: 2193000 614.2402 1830.4992 1720.9258 96.6785 -212355.9593 18320.3644 0.0000 0.0000 34624.3546 -155148.8965 300.2804 -189773.2512 -155050.3163 299.8026 -115.2121 -82.7414 563360.8979 0.5742 0.6226 PRESSURE: 2194000 -60.9379 9.83739 -1.30137 9.83795 54.0279 73.9445 -1.30091 73.9446 -41.8444 GPRESSURE: 2194000 3.86744 4.57558 43.884 33.1728 56.2932 42.5816 -86.2739 41.6006 -9.5623 PRESSAVG: 2194000 16.9725 32.2872 25.7139 32.2873 -22.1795 15.3654 25.7139 15.3654 11.7827 GPRESSAVG: 2194000 17.0761 32.0922 25.4752 32.6447 -21.9094 15.0649 25.654 15.5147 11.7343 TIMING: 2194000 CPU: 6023.85, 0.00256498/step Wall: 6023.85, 0.00256498/step, 1.99926 hours remaining, 209.937500 MB of memory in use. ENERGY: 2194000 615.9120 1818.4280 1678.5244 100.8648 -212279.2470 18397.9886 0.0000 0.0000 34571.0171 -155096.5120 299.8178 -189667.5291 -155005.1934 299.7097 -16.2515 16.8661 561991.7041 2.1919 2.3003 PRESSURE: 2195000 -9.40418 7.63281 -40.9558 7.63293 9.85285 -11.8925 -40.9554 -11.8942 -65.0956 GPRESSURE: 2195000 -15.1324 -4.19473 -4.48902 5.25255 126.929 -11.2944 -32.9873 -28.9437 -73.8175 PRESSAVG: 2195000 12.1658 11.4074 -6.07179 11.4073 -9.28045 0.884701 -6.07182 0.884695 7.11486 GPRESSAVG: 2195000 11.9808 11.5674 -5.72041 11.3771 -9.36856 0.831161 -6.14534 0.862303 7.22458 TIMING: 2195000 CPU: 6026.42, 0.00256945/step Wall: 6026.42, 0.00256945/step, 2.00203 hours remaining, 209.937500 MB of memory in use. ENERGY: 2195000 642.9456 1727.4475 1720.7179 113.7421 -212056.2150 18243.7336 0.0000 0.0000 34374.0489 -155233.5794 298.1096 -189607.6283 -155135.3110 299.6482 -21.5490 12.6597 561900.4215 3.3334 3.2789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2195000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2195000 WRITING COORDINATES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2196000 39.6557 32.4965 -80.6045 32.4956 -2.41437 -129.418 -80.604 -129.418 -31.78 GPRESSURE: 2196000 41.4585 87.0073 -75.6525 -6.58432 4.43961 -55.4809 -29.3048 -163.79 72.2895 PRESSAVG: 2196000 -11.2038 8.54753 -31.3374 8.54753 -2.31779 16.0797 -31.3374 16.0798 2.83625 GPRESSAVG: 2196000 -11.3979 8.71956 -31.0627 8.40461 -2.5813 15.9547 -31.6888 16.1122 3.0887 TIMING: 2196000 CPU: 6029.04, 0.00261938/step Wall: 6029.04, 0.00261938/step, 2.04021 hours remaining, 209.937500 MB of memory in use. ENERGY: 2196000 603.4665 1760.9764 1727.2745 96.4080 -212233.6700 18327.4000 0.0000 0.0000 34379.4389 -155338.7057 298.1563 -189718.1446 -155243.7457 299.1013 1.8204 39.3959 562953.0256 -3.5618 -3.6302 LDB: ============= START OF LOAD BALANCING ============== 6033.07 LDB: ============== END OF LOAD BALANCING =============== 6033.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6033.07 LDB: ============= START OF LOAD BALANCING ============== 6033.33 LDB: Largest compute 5842 load 0.022148 is 18.6% of average load 0.118952 LDB: Average compute 0.001348 is 1.1% of average load 0.118952 LDB: TIME 6033.33 LOAD: AVG 0.118952 MAX 0.170518 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.207 MB LDB: TIME 6033.33 LOAD: AVG 0.118952 MAX 0.170518 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: TIME 6033.33 LOAD: AVG 0.118952 MAX 0.170518 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6033.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6033.34 PRESSURE: 2197000 -17.3296 -5.12075 -166.865 -5.12162 242.51 -96.8248 -166.866 -96.8239 163.701 GPRESSURE: 2197000 40.7648 13.1384 -32.5059 26.2725 251.057 -80.3499 -223.767 -76.563 186.715 PRESSAVG: 2197000 1.96856 9.26438 -26.6015 9.26434 -23.5554 -32.3515 -26.6015 -32.3516 15.8952 GPRESSAVG: 2197000 2.24821 9.54511 -26.5237 9.16588 -23.4545 -31.9637 -26.8325 -32.6692 15.556 TIMING: 2197000 CPU: 6031.63, 0.00258908/step Wall: 6031.63, 0.00258908/step, 2.01588 hours remaining, 209.468750 MB of memory in use. ENERGY: 2197000 557.6420 1832.4311 1718.8031 101.3674 -212535.9262 18419.5396 0.0000 0.0000 34404.0632 -155502.0798 298.3699 -189906.1430 -155407.1455 298.9030 129.6270 159.5123 561649.0463 -1.8972 -1.8834 PRESSURE: 2198000 -191.744 85.7294 -62.958 85.7291 -139.905 -12.1346 -62.9587 -12.1342 -240.331 GPRESSURE: 2198000 -132.461 18.9349 -88.1964 140.597 -106.623 -77.2425 -43.6324 -15.8659 -240.854 PRESSAVG: 2198000 -11.0087 0.514007 -8.68121 0.513977 26.6931 -25.3059 -8.68118 -25.3059 -17.4543 GPRESSAVG: 2198000 -11.0824 0.209472 -9.19332 1.28151 26.4932 -25.2466 -8.19746 -25.3886 -17.1372 TIMING: 2198000 CPU: 6034.19, 0.0025657/step Wall: 6034.19, 0.0025657/step, 1.99697 hours remaining, 209.671875 MB of memory in use. ENERGY: 2198000 603.8368 1823.9756 1716.2575 93.6289 -212095.1913 17983.9055 0.0000 0.0000 34284.3415 -155589.2455 297.3316 -189873.5870 -155494.4760 298.9461 -190.6600 -159.9794 563077.2090 -0.5900 -0.5755 PRESSURE: 2199000 81.5803 167.794 -32.6153 167.793 130.648 49.8858 -32.615 49.8864 77.8809 GPRESSURE: 2199000 94.2897 189.641 47.593 146.602 109.547 78.2427 -72.4492 65.9909 189.814 PRESSAVG: 2199000 -2.46989 11.3312 -7.657 11.3312 -11.5534 -11.8653 -7.65698 -11.8653 -10.2211 GPRESSAVG: 2199000 -2.63815 11.71 -7.90505 10.7375 -11.048 -12.1083 -7.46846 -11.4808 -10.5162 TIMING: 2199000 CPU: 6036.78, 0.00258607/step Wall: 6036.78, 0.00258607/step, 2.0121 hours remaining, 209.671875 MB of memory in use. ENERGY: 2199000 621.9692 1782.3583 1723.6890 103.2122 -212972.6577 18611.2891 0.0000 0.0000 34619.0545 -155511.0854 300.2344 -190130.1399 -155422.7455 298.7408 96.7032 131.2168 560726.2424 -8.0815 -8.0675 PRESSURE: 2200000 284.275 -74.5202 -16.0957 -74.52 506.936 16.906 -16.0958 16.9064 79.7791 GPRESSURE: 2200000 299.478 57.4995 -20.9483 -129.813 508.54 8.01083 5.07391 -21.4074 155.403 PRESSAVG: 2200000 1.68981 -3.82155 -18.1532 -3.82155 -13.6634 -11.3366 -18.1532 -11.3367 11.6589 GPRESSAVG: 2200000 2.04788 -4.26224 -17.4514 -3.22213 -13.8238 -11.2884 -18.679 -11.7162 11.4421 TIMING: 2200000 CPU: 6039.36, 0.00257849/step Wall: 6039.36, 0.00257849/step, 2.0055 hours remaining, 209.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2200000 552.9348 1766.4889 1720.2133 103.5067 -212819.7413 18554.5647 0.0000 0.0000 34458.7756 -155663.2573 298.8444 -190122.0329 -155571.8742 298.3102 290.3301 321.1406 561453.8358 -0.1049 -0.1113 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2200000 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 LDB: ============= START OF LOAD BALANCING ============== 6043.43 LDB: ============== END OF LOAD BALANCING =============== 6043.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6043.43 LDB: ============= START OF LOAD BALANCING ============== 6043.69 LDB: Largest compute 5842 load 0.021964 is 18.4% of average load 0.119051 LDB: Average compute 0.001347 is 1.1% of average load 0.119051 LDB: TIME 6043.7 LOAD: AVG 0.119051 MAX 0.168881 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.449 MB LDB: TIME 6043.7 LOAD: AVG 0.119051 MAX 0.168881 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: TIME 6043.7 LOAD: AVG 0.119051 MAX 0.168881 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.449 MB LDB: ============== END OF LOAD BALANCING =============== 6043.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6043.7 PRESSURE: 2201000 -281.035 81.0965 90.289 81.0965 -20.4464 -159.895 90.2896 -159.895 -258.601 GPRESSURE: 2201000 -277.606 78.5595 219.474 75.1023 34.431 -116.583 102.205 -120.633 -217.451 PRESSAVG: 2201000 9.59171 1.81128 20.2922 1.81131 2.44635 -12.0758 20.2922 -12.0758 -10.1284 GPRESSAVG: 2201000 9.39543 1.83735 20.1377 2.03905 2.64488 -11.8422 20.5925 -11.9973 -10.0601 TIMING: 2201000 CPU: 6042, 0.00264075/step Wall: 6042, 0.00264075/step, 2.05318 hours remaining, 209.429688 MB of memory in use. ENERGY: 2201000 623.1087 1748.2878 1687.3742 91.8514 -212513.4132 18024.7209 0.0000 0.0000 34553.0325 -155785.0376 299.6618 -190338.0701 -155697.9452 298.4858 -186.6942 -153.5418 562087.6112 0.6365 0.6601 PRESSURE: 2202000 -77.0927 58.0285 48.7542 58.0284 171.597 45.2776 48.7541 45.2765 32.673 GPRESSURE: 2202000 -77.8173 81.0304 22.1802 51.4457 193.386 25.2204 21.7786 -0.652004 93.0209 PRESSAVG: 2202000 32.3867 -25.5807 -1.31987 -25.5807 0.92589 15.3513 -1.31984 15.3513 -21.8475 GPRESSAVG: 2202000 32.4343 -25.5327 -1.10424 -25.9906 0.568539 14.9934 -1.36151 15.5589 -21.3368 TIMING: 2202000 CPU: 6044.57, 0.00257426/step Wall: 6044.57, 0.00257426/step, 2.00077 hours remaining, 209.632812 MB of memory in use. ENERGY: 2202000 589.9344 1842.1792 1723.3735 95.6275 -213128.0356 18603.7292 0.0000 0.0000 34320.8113 -155952.3805 297.6479 -190273.1918 -155866.1026 297.7732 42.3923 69.5298 562023.3335 3.8217 3.8887 PRESSURE: 2203000 -93.7347 -30.4576 -133.373 -30.4585 170.362 56.1847 -133.372 56.184 105.582 GPRESSURE: 2203000 -59.3962 -3.50509 -172.817 16.0616 228.865 40.2687 -166.793 114.875 134.06 PRESSAVG: 2203000 -37.3227 -16.5492 -14.5106 -16.5492 49.0313 12.4807 -14.5106 12.4807 -4.32115 GPRESSAVG: 2203000 -37.1837 -16.5279 -14.6935 -16.5844 48.8717 12.686 -14.364 12.7073 -4.11024 TIMING: 2203000 CPU: 6047.14, 0.00257016/step Wall: 6047.14, 0.00257016/step, 1.99687 hours remaining, 209.632812 MB of memory in use. ENERGY: 2203000 622.0106 1766.6935 1711.8415 95.6981 -212448.8449 18427.8642 0.0000 0.0000 34463.7879 -155360.9491 298.8878 -189824.7370 -155280.5602 298.3171 60.7364 101.1765 562630.3574 2.4625 2.5259 PRESSURE: 2204000 198.393 186.926 -187.302 186.925 48.7856 -71.8654 -187.302 -71.8664 -128.443 GPRESSURE: 2204000 225.376 161.982 -170.063 191.487 84.1262 -11.3651 -170.554 -105.563 -85.9282 PRESSAVG: 2204000 19.8039 -16.2543 -16.8176 -16.2543 15.251 -25.8617 -16.8176 -25.8617 -47.6677 GPRESSAVG: 2204000 19.801 -16.5109 -16.7618 -16.3601 15.2034 -25.7852 -16.891 -26.0677 -47.9732 TIMING: 2204000 CPU: 6049.71, 0.00256951/step Wall: 6049.71, 0.00256951/step, 1.99565 hours remaining, 209.632812 MB of memory in use. ENERGY: 2204000 562.9204 1735.9925 1738.8264 103.0315 -212757.4777 18538.3498 0.0000 0.0000 34468.8418 -155609.5153 298.9317 -190078.3571 -155516.9372 298.6247 39.5785 74.5247 562320.6599 -4.2043 -4.3229 LDB: ============= START OF LOAD BALANCING ============== 6053.74 LDB: ============== END OF LOAD BALANCING =============== 6053.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6053.74 LDB: ============= START OF LOAD BALANCING ============== 6054 LDB: Largest compute 5842 load 0.022965 is 19.3% of average load 0.118946 LDB: Average compute 0.001348 is 1.1% of average load 0.118946 LDB: TIME 6054 LOAD: AVG 0.118946 MAX 0.169812 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.461 MB LDB: TIME 6054 LOAD: AVG 0.118946 MAX 0.169812 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: TIME 6054 LOAD: AVG 0.118946 MAX 0.169812 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: ============== END OF LOAD BALANCING =============== 6054 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6054.01 PRESSURE: 2205000 238.524 -23.3689 -69.9141 -23.3692 131.967 283.799 -69.9147 283.8 113.074 GPRESSURE: 2205000 306.681 -68.7701 -48.1135 -43.548 183.294 242.313 -83.6664 294.053 100.857 PRESSAVG: 2205000 33.2478 -17.5117 -25.1839 -17.5117 27.3002 38.0178 -25.1839 38.0178 -45.5009 GPRESSAVG: 2205000 33.2027 -17.8253 -25.2538 -16.9153 27.4862 37.8745 -25.7116 38.4244 -45.5397 TIMING: 2205000 CPU: 6052.29, 0.00258371/step Wall: 6052.29, 0.00258371/step, 2.00597 hours remaining, 209.175781 MB of memory in use. ENERGY: 2205000 610.4002 1833.5683 1726.7040 96.5405 -213066.8754 18635.4121 0.0000 0.0000 34467.4500 -155696.8003 298.9196 -190164.2503 -155601.3769 297.9327 161.1880 196.9442 559599.9386 5.0157 5.0497 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 118.034 -52.4384 88.387 -52.438 -8.5149 39.0872 88.3861 39.0889 -103.306 GPRESSURE: 2206000 130.359 3.01521 66.3951 21.7782 10.5841 -12.7298 119.54 58.9133 -35.2292 PRESSAVG: 2206000 -19.7559 1.21415 8.16552 1.21414 3.73899 0.329694 8.16549 0.329681 10.4688 GPRESSAVG: 2206000 -19.6361 1.60973 8.22547 0.730224 3.74609 0.768325 8.03634 -0.325306 10.228 TIMING: 2206000 CPU: 6054.89, 0.00259357/step Wall: 6054.89, 0.00259357/step, 2.0129 hours remaining, 209.175781 MB of memory in use. ENERGY: 2206000 608.5648 1809.6643 1725.5935 110.7842 -212448.6540 18300.1923 0.0000 0.0000 34301.6417 -155592.2132 297.4816 -189893.8549 -155504.7063 297.9145 2.0712 35.2380 561971.3356 -1.8493 -1.8873 PRESSURE: 2207000 -191.436 -168.678 59.9854 -168.678 25.8304 19.3748 59.9857 19.3754 -170.294 GPRESSURE: 2207000 -158.361 -155.039 49.9051 -157.455 36.5566 53.3151 63.5499 45.733 -122.191 PRESSAVG: 2207000 9.33794 -2.53641 -23.4 -2.53646 -30.7791 9.96978 -23.4 9.96979 50.8303 GPRESSAVG: 2207000 9.31505 -2.55706 -23.4471 -2.5962 -30.9214 9.63657 -22.9732 10.5071 50.7539 TIMING: 2207000 CPU: 6057.47, 0.00257876/step Wall: 6057.47, 0.00257876/step, 2.00069 hours remaining, 209.175781 MB of memory in use. ENERGY: 2207000 582.1267 1756.3593 1740.9346 98.0535 -212469.0934 18228.5684 0.0000 0.0000 34623.5517 -155439.4992 300.2734 -190063.0508 -155346.8001 298.5115 -111.9666 -81.3319 562275.6847 9.7964 9.7158 PRESSURE: 2208000 -228.375 96.3501 62.3613 96.35 5.55043 -96.2927 62.36 -96.291 46.8089 GPRESSURE: 2208000 -202.102 97.7663 -8.75368 56.56 80.3555 -152.097 61.8826 -37.0242 46.9558 PRESSAVG: 2208000 4.49972 6.83794 10.2684 6.83793 -17.2336 -7.16463 10.2683 -7.16457 22.0346 GPRESSAVG: 2208000 4.26968 6.76326 10.0263 6.46951 -16.8884 -7.15517 10.2973 -7.74499 21.6639 TIMING: 2208000 CPU: 6060.04, 0.00257358/step Wall: 6060.04, 0.00257358/step, 1.99596 hours remaining, 209.175781 MB of memory in use. ENERGY: 2208000 589.4120 1792.5581 1693.9122 90.0255 -212305.5773 18279.5862 0.0000 0.0000 34539.6679 -155320.4154 299.5459 -189860.0833 -155228.2637 299.0643 -58.6718 -24.9302 564313.2114 3.1002 3.0151 LDB: ============= START OF LOAD BALANCING ============== 6064.07 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6064.07 LDB: =============== DONE WITH MIGRATION ================ 6064.07 LDB: ============= START OF LOAD BALANCING ============== 6064.33 LDB: Largest compute 5844 load 0.021772 is 18.3% of average load 0.118924 LDB: Average compute 0.001347 is 1.1% of average load 0.118924 LDB: TIME 6064.33 LOAD: AVG 0.118924 MAX 0.167965 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.137 MB LDB: TIME 6064.33 LOAD: AVG 0.118924 MAX 0.167965 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: TIME 6064.33 LOAD: AVG 0.118924 MAX 0.167965 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.137 MB LDB: ============== END OF LOAD BALANCING =============== 6064.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6064.34 PRESSURE: 2209000 -62.9438 68.1395 69.2984 68.1387 38.2638 135.942 69.299 135.942 -286.15 GPRESSURE: 2209000 -15.5156 -20.8324 -3.97414 58.4514 86.9172 163.269 112.114 106.962 -265.787 PRESSAVG: 2209000 5.43722 -20.4904 1.42983 -20.4904 -10.7088 -20.1323 1.42977 -20.1323 3.97019 GPRESSAVG: 2209000 5.3841 -20.6231 1.56362 -20.2644 -10.6553 -19.9406 1.36006 -20.192 4.11428 TIMING: 2209000 CPU: 6062.62, 0.00258331/step Wall: 6062.62, 0.00258331/step, 2.00278 hours remaining, 209.113281 MB of memory in use. ENERGY: 2209000 620.9649 1825.2940 1714.3531 97.1330 -212515.9952 18274.8950 0.0000 0.0000 34344.8129 -155638.5423 297.8560 -189983.3552 -155544.8622 299.1106 -103.6099 -64.7950 562743.9518 -0.4338 -0.3857 PRESSURE: 2210000 -453.032 85.5266 -51.7456 85.5272 -111.197 49.3856 -51.746 49.3873 13.4652 GPRESSURE: 2210000 -406.502 159.014 -30.2657 -15.0318 -67.6824 14.2072 -4.38332 -8.23706 15.4126 PRESSAVG: 2210000 0.201724 8.456 -13.6929 8.45599 9.72157 26.3209 -13.693 26.3209 -5.8497 GPRESSAVG: 2210000 0.454208 8.38785 -13.6782 8.83437 9.61674 26.1297 -13.643 26.5637 -6.04919 TIMING: 2210000 CPU: 6065.19, 0.0025701/step Wall: 6065.19, 0.0025701/step, 1.99183 hours remaining, 209.316406 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: 2210000 624.7348 1740.6765 1751.2894 102.4816 -212385.9612 18036.9392 0.0000 0.0000 34484.0000 -155645.8397 299.0631 -190129.8398 -155555.1903 298.7770 -183.5879 -152.9239 561317.1093 1.3579 1.3406 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2210000 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: 2211000 130.863 -113.45 -6.39691 -113.45 122.259 35.9174 -6.39687 35.9174 62.5352 GPRESSURE: 2211000 194.155 -107.496 -13.1685 -111.405 153.546 45.6837 -58.85 -8.44678 80.3103 PRESSAVG: 2211000 14.8281 -13.894 -2.71231 -13.894 -19.1451 -9.85385 -2.71232 -9.85384 7.54037 GPRESSAVG: 2211000 14.5287 -14.0548 -2.80127 -13.9926 -19.0489 -9.88897 -2.92369 -9.98539 7.66096 TIMING: 2211000 CPU: 6067.82, 0.00262142/step Wall: 6067.82, 0.00262142/step, 2.03087 hours remaining, 209.316406 MB of memory in use. ENERGY: 2211000 603.1169 1735.3625 1729.2914 93.9354 -212724.3322 18461.9203 0.0000 0.0000 34497.2093 -155603.4965 299.1777 -190100.7058 -155506.2282 298.4035 105.2191 142.6703 561942.6185 1.0744 1.0469 PRESSURE: 2212000 -148.08 -144.227 -41.8632 -144.227 -74.8294 40.3249 -41.8643 40.3236 -38.7803 GPRESSURE: 2212000 -76.1703 -198.157 7.9237 -243.53 -42.1017 167.322 -12.7396 -34.7008 -40.0559 PRESSAVG: 2212000 20.4926 3.77463 -20.3665 3.77461 -20.0928 7.98333 -20.3665 7.98336 -13.477 GPRESSAVG: 2212000 20.3153 4.03523 -20.107 3.56128 -20.4341 7.96562 -20.556 8.38476 -13.2001 TIMING: 2212000 CPU: 6070.4, 0.00258928/step Wall: 6070.4, 0.00258928/step, 2.00525 hours remaining, 209.316406 MB of memory in use. ENERGY: 2212000 638.6340 1772.6605 1748.2599 102.7336 -212194.5509 18216.2227 0.0000 0.0000 34351.4525 -155364.5877 297.9136 -189716.0402 -155269.2650 298.9274 -87.2300 -52.7760 562430.1720 -4.3591 -4.4396 LDB: ============= START OF LOAD BALANCING ============== 6074.44 LDB: ============== END OF LOAD BALANCING =============== 6074.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6074.44 LDB: ============= START OF LOAD BALANCING ============== 6074.7 LDB: Largest compute 5842 load 0.022578 is 19.0% of average load 0.118992 LDB: Average compute 0.001349 is 1.1% of average load 0.118992 LDB: TIME 6074.7 LOAD: AVG 0.118992 MAX 0.17042 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.375 MB LDB: TIME 6074.7 LOAD: AVG 0.118992 MAX 0.17042 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: TIME 6074.7 LOAD: AVG 0.118992 MAX 0.17042 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: ============== END OF LOAD BALANCING =============== 6074.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6074.71 PRESSURE: 2213000 -338.622 68.6064 -150.42 68.6059 -48.5455 43.642 -150.42 43.6403 -385.065 GPRESSURE: 2213000 -299.269 118.452 -124.173 -30.3854 18.0569 39.913 -107.237 32.8375 -386.918 PRESSAVG: 2213000 16.5027 23.0377 -27.8947 23.0377 -44.0839 -16.2934 -27.8948 -16.2934 42.8394 GPRESSAVG: 2213000 16.5594 22.7327 -28.3577 23.0139 -43.985 -16.4856 -27.3376 -16.3128 42.9303 TIMING: 2213000 CPU: 6073, 0.00259762/step Wall: 6073, 0.00259762/step, 2.01099 hours remaining, 209.628906 MB of memory in use. ENERGY: 2213000 615.5930 1784.2971 1754.3186 97.3217 -211884.4236 17726.3227 0.0000 0.0000 34309.5041 -155597.0663 297.5498 -189906.5704 -155498.3134 299.1966 -257.4107 -222.7100 560153.1420 5.0860 5.1682 PRESSURE: 2214000 54.7461 4.56134 -54.4662 4.56216 -66.161 -246.138 -54.465 -246.139 361.131 GPRESSURE: 2214000 80.4679 11.2474 -32.2294 1.15924 -71.3073 -179.933 -42.1699 -232.054 446.198 PRESSAVG: 2214000 -33.1451 -32.4299 -6.94401 -32.4299 12.4915 -13.336 -6.94399 -13.336 38.3596 GPRESSAVG: 2214000 -33.4578 -32.4071 -6.7381 -32.2774 12.6322 -13.1691 -7.2488 -13.2533 38.5129 TIMING: 2214000 CPU: 6075.58, 0.002578/step Wall: 6075.58, 0.002578/step, 1.99509 hours remaining, 209.695312 MB of memory in use. ENERGY: 2214000 594.7398 1762.5416 1733.3235 103.3757 -212582.1190 18434.3586 0.0000 0.0000 34654.9230 -155298.8567 300.5455 -189953.7797 -155208.5532 298.9129 116.5719 151.7863 561358.1524 5.9020 5.8958 PRESSURE: 2215000 -183.489 -22.9023 -83.2682 -22.9021 -259.084 -24.6101 -83.2688 -24.6082 45.1973 GPRESSURE: 2215000 -231.942 -57.2577 -103.315 -26.4948 -145.131 -70.4743 -53.5011 69.6327 74.3438 PRESSAVG: 2215000 -10.0833 18.6272 -46.3688 18.6272 -2.304 -8.6838 -46.3688 -8.68378 15.07 GPRESSAVG: 2215000 -9.72489 18.7389 -46.7269 18.5944 -2.22552 -9.02944 -46.365 -8.2341 14.9144 TIMING: 2215000 CPU: 6078.16, 0.00257981/step Wall: 6078.16, 0.00257981/step, 1.99577 hours remaining, 209.695312 MB of memory in use. ENERGY: 2215000 627.6012 1792.0570 1728.6789 116.3426 -212028.1242 18160.9694 0.0000 0.0000 34447.6233 -155154.8517 298.7477 -189602.4750 -155063.4602 300.1049 -132.4587 -100.9097 562724.1768 0.8943 0.9880 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 37.037 -33.9457 -144.54 -33.9454 -58.6074 -12.0123 -144.54 -12.0119 43.6611 GPRESSURE: 2216000 17.3459 -85.2686 -194.915 -30.7001 36.3364 108.486 -156.674 -116.745 64.5647 PRESSAVG: 2216000 -13.4909 -11.002 -29.0998 -11.002 20.146 -6.28149 -29.0998 -6.28153 8.50515 GPRESSAVG: 2216000 -13.4696 -11.1276 -28.7419 -10.8697 20.0874 -6.02694 -29.2603 -6.67903 8.70342 TIMING: 2216000 CPU: 6082.2, 0.00404333/step Wall: 6082.2, 0.00404333/step, 3.12684 hours remaining, 209.820312 MB of memory in use. ENERGY: 2216000 650.1473 1741.4361 1706.3864 104.3589 -212265.6724 18281.5209 0.0000 0.0000 34621.2579 -155160.5649 300.2535 -189781.8229 -155068.9305 299.8365 7.3636 39.4157 560777.5881 5.0534 5.1071 LDB: ============= START OF LOAD BALANCING ============== 6086.23 LDB: ============== END OF LOAD BALANCING =============== 6086.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6086.24 LDB: ============= START OF LOAD BALANCING ============== 6086.49 LDB: Largest compute 5844 load 0.021355 is 18.0% of average load 0.118970 LDB: Average compute 0.001346 is 1.1% of average load 0.118970 LDB: TIME 6086.5 LOAD: AVG 0.11897 MAX 0.165912 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.176 MB LDB: TIME 6086.5 LOAD: AVG 0.11897 MAX 0.165912 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 6086.5 LOAD: AVG 0.11897 MAX 0.165912 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6086.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6086.5 PRESSURE: 2217000 -32.605 90.7531 127.524 90.7524 267.995 -173.324 127.524 -173.324 138.929 GPRESSURE: 2217000 7.58966 79.2058 56.6473 118.802 291.986 -165.79 51.9534 -183.068 177.155 PRESSAVG: 2217000 -21.543 17.7582 -30.5737 17.7582 13.1205 2.74567 -30.5737 2.74562 7.11418 GPRESSAVG: 2217000 -21.4715 18.5301 -30.7583 16.9981 13.0912 2.31537 -30.7027 3.00581 7.13128 TIMING: 2217000 CPU: 6084.8, 0.00260058/step Wall: 6084.8, 0.00260058/step, 2.01039 hours remaining, 208.347656 MB of memory in use. ENERGY: 2217000 619.4012 1806.9514 1741.3602 103.4355 -212673.7547 18566.5214 0.0000 0.0000 34787.0555 -155049.0294 301.6914 -189836.0849 -154950.7837 299.9945 124.7730 158.9101 560982.8585 -0.4361 -0.4163 PRESSURE: 2218000 118.602 -156.335 -100.292 -156.334 70.0561 203.277 -100.292 203.277 -0.250567 GPRESSURE: 2218000 194.73 -231.041 -40.2032 -130.096 102.507 155.441 -194.591 223.044 -2.44038 PRESSAVG: 2218000 20.658 8.1909 -6.80651 8.19085 -8.52067 3.96122 -6.80651 3.96125 -11.9587 GPRESSAVG: 2218000 20.8199 7.65318 -6.65444 8.2757 -8.57023 4.06425 -6.45138 3.8807 -11.9442 TIMING: 2218000 CPU: 6087.4, 0.00259128/step Wall: 6087.4, 0.00259128/step, 2.00249 hours remaining, 208.550781 MB of memory in use. ENERGY: 2218000 646.7676 1787.7453 1729.2656 99.1291 -212520.6109 18458.3511 0.0000 0.0000 34439.7342 -155359.6181 298.6792 -189799.3523 -155266.2018 299.3945 62.8025 98.2657 561230.9863 0.0596 0.1018 PRESSURE: 2219000 -45.0966 97.6237 152.82 97.6243 19.0186 133.847 152.82 133.849 -35.4312 GPRESSURE: 2219000 -25.0307 56.9192 192.511 137.527 49.4486 171.136 126.874 59.7152 6.49469 PRESSAVG: 2219000 15.2905 25.1159 18.058 25.1159 2.84499 18.4982 18.0579 18.4982 -19.8718 GPRESSAVG: 2219000 15.4106 25.3465 18.2323 25.148 2.84039 18.9729 18.053 18.2557 -19.9009 TIMING: 2219000 CPU: 6089.97, 0.00257902/step Wall: 6089.97, 0.00257902/step, 1.99229 hours remaining, 208.550781 MB of memory in use. ENERGY: 2219000 623.8010 1852.5162 1757.0184 89.0621 -212723.5886 18247.9875 0.0000 0.0000 34572.1363 -155581.0672 299.8275 -190153.2036 -155491.7667 299.4776 -20.5031 10.3042 561461.3605 -0.5788 -0.5500 PRESSURE: 2220000 -295.119 38.4608 -17.4649 38.4608 -133.103 -28.2183 -17.4658 -28.2177 -25.1352 GPRESSURE: 2220000 -198.957 81.7146 -67.3172 28.2815 -124.904 14.8939 -113.773 -27.0598 -28.6834 PRESSAVG: 2220000 -29.1572 -4.29259 6.81573 -4.29257 14.9788 14.1676 6.81574 14.1676 16.8821 GPRESSAVG: 2220000 -29.1536 -4.17054 6.6775 -3.73469 14.7829 13.9253 6.73857 14.2335 17.0877 TIMING: 2220000 CPU: 6092.56, 0.00258129/step Wall: 6092.56, 0.00258129/step, 1.99333 hours remaining, 208.550781 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: 2220000 636.9175 1789.7156 1784.4370 108.8243 -212240.6925 18151.0839 0.0000 0.0000 34405.5364 -155364.1778 298.3827 -189769.7142 -155284.3954 298.6666 -151.1191 -117.5148 561220.0234 0.9012 0.9057 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 ============== 6096.6 LDB: ============== END OF LOAD BALANCING =============== 6096.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6096.6 LDB: ============= START OF LOAD BALANCING ============== 6096.86 LDB: Largest compute 5844 load 0.021777 is 18.3% of average load 0.118999 LDB: Average compute 0.001347 is 1.1% of average load 0.118999 LDB: TIME 6096.86 LOAD: AVG 0.118999 MAX 0.171102 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 6096.86 LOAD: AVG 0.118999 MAX 0.171102 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 6096.86 LOAD: AVG 0.118999 MAX 0.171102 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6096.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6096.87 PRESSURE: 2221000 -105.608 -98.2073 -82.746 -98.2083 236.255 125.672 -82.7465 125.673 -192.684 GPRESSURE: 2221000 -76.0953 -3.61958 -58.9679 -66.9878 243.325 87.7682 -50.1078 135.381 -129.705 PRESSAVG: 2221000 6.89643 -11.9969 18.1783 -11.9969 20.0105 10.6797 18.1783 10.6796 -24.9833 GPRESSAVG: 2221000 6.34322 -11.9624 18.4208 -12.0397 20.0575 10.5527 18.0198 10.9012 -24.9537 TIMING: 2221000 CPU: 6095.16, 0.00260591/step Wall: 6095.16, 0.00260591/step, 2.01162 hours remaining, 210.140625 MB of memory in use. ENERGY: 2221000 601.6636 1804.4177 1724.2577 98.8744 -212182.9058 18186.0218 0.0000 0.0000 34727.2624 -155040.4082 301.1728 -189767.6705 -154944.8456 299.4356 -20.6792 12.5084 561694.4602 0.6412 0.4823 PRESSURE: 2222000 68.4954 -179.256 186.753 -179.258 -288.704 143.894 186.753 143.894 -181.622 GPRESSURE: 2222000 73.0508 -105.23 189.965 -223.954 -224.508 170.171 161.596 207.294 -150.134 PRESSAVG: 2222000 2.52306 26.8346 25.8802 26.8346 9.94354 31.7142 25.8802 31.7142 -10.4509 GPRESSAVG: 2222000 2.7603 26.6834 25.4099 26.7137 9.95364 31.2528 26.3885 31.5996 -10.4545 TIMING: 2222000 CPU: 6097.73, 0.00256438/step Wall: 6097.73, 0.00256438/step, 1.97885 hours remaining, 210.343750 MB of memory in use. ENERGY: 2222000 616.1966 1765.4722 1741.3350 100.7762 -211804.4237 17998.0220 0.0000 0.0000 34595.6444 -154986.9773 300.0314 -189582.6217 -154887.6580 300.2283 -133.9438 -100.5304 562047.3519 0.6719 0.7531 PRESSURE: 2223000 79.4251 2.22015 -96.1352 2.22034 -176.639 76.9242 -96.1348 76.9227 149.61 GPRESSURE: 2223000 107.251 -85.8468 -118.349 80.8531 -70.1361 12.5525 -120.494 148.975 119.004 PRESSAVG: 2223000 -40.566 -0.631892 -0.729358 -0.631885 -27.7164 -11.2541 -0.729361 -11.2541 62.9046 GPRESSAVG: 2223000 -40.4559 -0.272264 -0.147322 -0.68326 -27.5765 -11.638 -1.2701 -10.9358 62.6839 TIMING: 2223000 CPU: 6100.29, 0.00256341/step Wall: 6100.29, 0.00256341/step, 1.97739 hours remaining, 210.343750 MB of memory in use. ENERGY: 2223000 613.9536 1777.3297 1740.8497 109.7716 -212391.2907 18389.6612 0.0000 0.0000 34662.4113 -155097.3136 300.6104 -189759.7249 -155014.1695 301.2371 17.4655 52.0399 562910.6084 -1.7926 -1.7828 PRESSURE: 2224000 -69.2595 -108.698 106.146 -108.697 -72.9248 -6.25421 106.146 -6.25446 -314.718 GPRESSURE: 2224000 -58.7128 -106.631 35.5007 -71.6944 -18.6895 4.87714 87.4609 -14.7295 -274.205 PRESSAVG: 2224000 -3.60277 -3.25761 2.92767 -3.25763 3.33715 -29.6848 2.92767 -29.6848 -10.7318 GPRESSAVG: 2224000 -3.48859 -3.85061 2.83446 -3.07834 3.35642 -29.4128 3.31465 -30.1587 -10.735 TIMING: 2224000 CPU: 6102.86, 0.00257442/step Wall: 6102.86, 0.00257442/step, 1.98517 hours remaining, 210.343750 MB of memory in use. ENERGY: 2224000 609.4149 1702.7722 1736.9727 104.8630 -212366.4404 18164.5146 0.0000 0.0000 34622.4405 -155425.4626 300.2638 -190047.9031 -155334.1808 299.1578 -152.3007 -117.2026 561966.3112 -3.6658 -3.6224 LDB: ============= START OF LOAD BALANCING ============== 6106.89 LDB: ============== END OF LOAD BALANCING =============== 6106.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6106.89 LDB: ============= START OF LOAD BALANCING ============== 6107.15 LDB: Largest compute 5842 load 0.020817 is 17.5% of average load 0.119049 LDB: Average compute 0.001341 is 1.1% of average load 0.119049 LDB: TIME 6107.15 LOAD: AVG 0.119049 MAX 0.16611 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.23 MB LDB: TIME 6107.15 LOAD: AVG 0.119049 MAX 0.16611 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.305 MB LDB: TIME 6107.15 LOAD: AVG 0.119049 MAX 0.16611 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.305 MB LDB: ============== END OF LOAD BALANCING =============== 6107.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6107.16 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2225000 WRITING COORDINATES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2225000 166.222 -2.88421 -58.7692 -2.88298 175.605 -111.639 -58.7698 -111.639 152.426 GPRESSURE: 2225000 207.224 -4.5498 -93.6124 -6.77605 216.724 -38.6989 -47.9621 -162.053 168.757 PRESSAVG: 2225000 24.4942 0.603105 -10.3074 0.603099 -8.31127 -4.64032 -10.3075 -4.6403 7.70331 GPRESSAVG: 2225000 24.2672 0.884918 -10.8479 0.572974 -8.1361 -4.58515 -10.2718 -4.56026 7.90433 TIMING: 2225000 CPU: 6105.5, 0.002639/step Wall: 6105.5, 0.002639/step, 2.03423 hours remaining, 208.984375 MB of memory in use. ENERGY: 2225000 571.8876 1771.7222 1744.2613 102.8527 -212767.3066 18530.5645 0.0000 0.0000 34659.8377 -155386.1806 300.5881 -190046.0183 -155303.7569 298.7808 164.7511 197.5687 561339.9377 7.9621 8.0118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2225000 PRESSURE: 2226000 62.3003 55.6206 -102.076 55.6221 -193.877 60.3965 -102.076 60.3965 74.1836 GPRESSURE: 2226000 56.3092 44.2082 -32.9324 93.075 -188.987 30.1921 -61.0278 -21.6456 171.868 PRESSAVG: 2226000 -34.0649 -0.472418 -45.8541 -0.472383 0.31464 -12.5625 -45.8541 -12.5626 39.1439 GPRESSAVG: 2226000 -33.8097 -0.285886 -45.5112 -0.499323 0.189905 -12.4897 -45.8328 -12.5664 38.9118 TIMING: 2226000 CPU: 6108.09, 0.00258653/step Wall: 6108.09, 0.00258653/step, 1.99307 hours remaining, 208.984375 MB of memory in use. ENERGY: 2226000 590.7772 1769.6012 1738.6972 112.7897 -212099.3166 18145.7449 0.0000 0.0000 34394.2606 -155347.4458 298.2849 -189741.7064 -155251.9271 298.7147 -19.1311 13.0633 562394.4935 1.7979 1.7640 PRESSURE: 2227000 90.5385 -61.1406 73.4855 -61.1411 45.113 52.2673 73.4855 52.2667 70.0159 GPRESSURE: 2227000 89.0596 -91.0461 -8.30724 30.3453 43.6267 118.725 150.176 43.0473 162.675 PRESSAVG: 2227000 -37.1343 7.71531 37.3606 7.71533 33.1969 -12.5821 37.3607 -12.5822 14.3797 GPRESSAVG: 2227000 -37.4664 7.61198 37.5445 7.42751 33.196 -12.06 37.2414 -12.6054 14.5456 TIMING: 2227000 CPU: 6110.68, 0.00258693/step Wall: 6110.68, 0.00258693/step, 1.99266 hours remaining, 208.984375 MB of memory in use. ENERGY: 2227000 606.4404 1782.0840 1737.4012 101.9888 -212339.0523 18356.3198 0.0000 0.0000 34314.0464 -155440.7716 297.5892 -189754.8181 -155347.2395 298.7060 68.5558 98.4539 561054.7713 3.4808 3.4251 PRESSURE: 2228000 208.601 -75.9588 -83.8436 -75.9578 287.262 194.534 -83.8444 194.535 124.195 GPRESSURE: 2228000 172.793 -91.9995 -60.4695 -36.8454 352.957 156.48 -81.7237 246.769 191.259 PRESSAVG: 2228000 6.08779 -15.0387 9.55406 -15.0387 7.57225 -18.9128 9.55409 -18.9128 17.7944 GPRESSAVG: 2228000 5.98194 -15.0619 9.06847 -15.1372 7.60287 -19.4707 10.1377 -18.7619 17.8077 TIMING: 2228000 CPU: 6113.27, 0.00259093/step Wall: 6113.27, 0.00259093/step, 1.99501 hours remaining, 208.984375 MB of memory in use. ENERGY: 2228000 563.9648 1819.2011 1743.7951 111.2741 -212458.1392 18368.2232 0.0000 0.0000 34399.8244 -155451.8566 298.3331 -189851.6810 -155359.7465 298.9438 206.6862 239.0032 560171.4298 10.4848 10.4642 LDB: ============= START OF LOAD BALANCING ============== 6117.3 LDB: ============== END OF LOAD BALANCING =============== 6117.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6117.3 LDB: ============= START OF LOAD BALANCING ============== 6117.56 LDB: Largest compute 5844 load 0.021321 is 17.9% of average load 0.119083 LDB: Average compute 0.001346 is 1.1% of average load 0.119083 LDB: TIME 6117.57 LOAD: AVG 0.119083 MAX 0.167255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.176 MB LDB: TIME 6117.57 LOAD: AVG 0.119083 MAX 0.167255 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.379 MB LDB: TIME 6117.57 LOAD: AVG 0.119083 MAX 0.167255 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.379 MB LDB: ============== END OF LOAD BALANCING =============== 6117.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6117.57 PRESSURE: 2229000 63.3443 30.3733 11.9214 30.3727 204.302 -28.9376 11.922 -28.9369 38.053 GPRESSURE: 2229000 170.219 -57.1763 39.2606 130.072 230.892 -23.7029 66.4703 -61.473 0.541317 PRESSAVG: 2229000 18.3273 2.08232 16.2082 2.08234 -8.65521 -17.1527 16.2082 -17.1528 2.49262 GPRESSAVG: 2229000 18.4745 1.67182 16.2324 2.72023 -8.65871 -16.863 15.7415 -17.3843 2.39218 TIMING: 2229000 CPU: 6115.87, 0.00259995/step Wall: 6115.87, 0.00259995/step, 2.00124 hours remaining, 207.835938 MB of memory in use. ENERGY: 2229000 593.2807 1793.8185 1746.8084 94.1146 -212799.0970 18460.1916 0.0000 0.0000 34475.6878 -155635.1953 298.9910 -190110.8831 -155546.8690 298.7731 101.8997 133.8841 561758.8583 4.0549 4.0693 PRESSURE: 2230000 -178.294 -77.2895 57.4759 -77.29 14.8296 -50.9947 57.4767 -50.9956 -92.77 GPRESSURE: 2230000 -118.651 -25.3384 5.37346 -89.0863 -19.3874 -65.1134 72.7977 -40.1608 -18.1324 PRESSAVG: 2230000 -14.4943 1.97776 -5.99414 1.97777 -17.2218 -16.6695 -5.99417 -16.6694 24.2873 GPRESSAVG: 2230000 -14.5211 2.07683 -6.00278 1.50405 -17.0467 -16.6845 -5.90477 -16.7586 24.3481 TIMING: 2230000 CPU: 6118.45, 0.00257825/step Wall: 6118.45, 0.00257825/step, 1.98382 hours remaining, 207.835938 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: 2230000 598.5835 1709.8733 1764.6461 103.4290 -212519.7853 18255.8949 0.0000 0.0000 34336.9136 -155750.4449 297.7875 -190087.3585 -155656.4300 298.3515 -85.4114 -52.0569 560855.8635 -2.4763 -2.4066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2230000 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: 2231000 -42.3535 -84.5675 36.7738 -84.5685 74.7812 16.7088 36.7738 16.7092 90.4044 GPRESSURE: 2231000 14.9859 -154.21 -51.2993 -71.4185 64.6796 24.4767 91.1349 -44.761 144.905 PRESSAVG: 2231000 -16.0428 22.5699 6.87009 22.5698 -7.26536 37.464 6.87011 37.464 33.7459 GPRESSAVG: 2231000 -16.1453 22.7705 7.20556 22.4568 -7.53444 37.4889 6.71947 37.3544 33.9827 TIMING: 2231000 CPU: 6121.11, 0.00266617/step Wall: 6121.11, 0.00266617/step, 2.05073 hours remaining, 207.835938 MB of memory in use. ENERGY: 2231000 620.1100 1763.2630 1739.4371 102.1457 -212697.7353 18495.6817 0.0000 0.0000 34492.4807 -155484.6171 299.1367 -189977.0978 -155394.9861 298.4551 40.9440 74.8569 561223.9573 3.4792 3.4343 PRESSURE: 2232000 81.6372 -88.8442 96.9625 -88.845 -281.582 111.88 96.9623 111.88 -91.958 GPRESSURE: 2232000 139.196 -167.483 95.1492 -76.4718 -196.799 34.2443 65.5124 116.967 -143.501 PRESSAVG: 2232000 -6.73617 -13.7031 -3.22918 -13.703 -22.1895 1.98105 -3.22919 1.98106 16.2884 GPRESSAVG: 2232000 -6.84282 -14.0254 -3.05204 -13.3893 -22.0112 2.18653 -2.75247 2.11213 15.7961 TIMING: 2232000 CPU: 6123.69, 0.00257547/step Wall: 6123.69, 0.00257547/step, 1.98025 hours remaining, 207.835938 MB of memory in use. ENERGY: 2232000 587.2718 1802.9862 1725.4925 87.5543 -212304.1494 18182.5855 0.0000 0.0000 34454.5481 -155463.7109 298.8077 -189918.2590 -155376.4609 298.9514 -97.3011 -67.0348 561391.8784 -4.2124 -4.3527 LDB: ============= START OF LOAD BALANCING ============== 6127.71 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6127.71 LDB: =============== DONE WITH MIGRATION ================ 6127.72 LDB: ============= START OF LOAD BALANCING ============== 6127.97 LDB: Largest compute 5843 load 0.019602 is 16.5% of average load 0.119101 LDB: Average compute 0.001340 is 1.1% of average load 0.119101 LDB: TIME 6127.98 LOAD: AVG 0.119101 MAX 0.16794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.887 MB LDB: TIME 6127.98 LOAD: AVG 0.119101 MAX 0.16794 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: TIME 6127.98 LOAD: AVG 0.119101 MAX 0.16794 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6127.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6127.98 PRESSURE: 2233000 -249.567 -61.3693 -102.889 -61.3695 -129.914 -31.1176 -102.887 -31.1186 -96.3982 GPRESSURE: 2233000 -252.206 24.6414 10.9093 -10.8488 -94.3354 -69.6274 -201.801 11.0428 -32.3846 PRESSAVG: 2233000 3.26315 -21.6407 21.38 -21.6406 29.501 -4.35485 21.38 -4.35488 -14.2542 GPRESSAVG: 2233000 3.51056 -21.0327 21.6532 -22.0304 29.3037 -4.11606 21.1224 -4.67872 -14.4635 TIMING: 2233000 CPU: 6126.28, 0.00259497/step Wall: 6126.28, 0.00259497/step, 1.99452 hours remaining, 208.906250 MB of memory in use. ENERGY: 2233000 575.3456 1754.4898 1731.1927 96.9494 -212138.6335 17914.9102 0.0000 0.0000 34337.4773 -155728.2685 297.7924 -190065.7458 -155631.5821 298.7888 -158.6264 -126.3085 562011.2576 6.1700 6.1169 PRESSURE: 2234000 163.23 4.70119 -100.744 4.70145 -198.818 9.22137 -100.745 9.22089 -18.0284 GPRESSURE: 2234000 187.34 -43.6406 -109.877 59.5408 -138.278 5.31044 -26.3514 -6.31508 0.257599 PRESSAVG: 2234000 13.0373 -4.12403 18.7612 -4.12405 -4.44512 -3.68929 18.7612 -3.6893 -12.7828 GPRESSAVG: 2234000 12.7946 -4.8272 18.4353 -3.43653 -4.39489 -4.26746 18.8335 -3.34007 -12.7533 TIMING: 2234000 CPU: 6128.86, 0.00257554/step Wall: 6128.86, 0.00257554/step, 1.97887 hours remaining, 209.105469 MB of memory in use. ENERGY: 2234000 579.0665 1804.9493 1727.0898 96.4833 -212516.4278 18256.9284 0.0000 0.0000 34444.4369 -155607.4736 298.7200 -190051.9105 -155512.0838 298.2295 -17.8720 16.4398 561773.3084 -1.3969 -1.4512 PRESSURE: 2235000 -80.9262 147.109 7.96265 147.109 -33.3331 -19.7256 7.96252 -19.7272 -161.196 GPRESSURE: 2235000 -53.8454 163.3 16.869 114.062 1.97833 37.2475 101.832 0.522606 -123.237 PRESSAVG: 2235000 31.6099 -11.0756 -5.65046 -11.0756 -9.03829 21.2236 -5.65048 21.2236 -21.2234 GPRESSAVG: 2235000 31.8792 -10.7941 -5.72253 -11.5532 -9.30902 21.5177 -5.90628 20.8126 -21.2425 TIMING: 2235000 CPU: 6131.44, 0.00258493/step Wall: 6131.44, 0.00258493/step, 1.98537 hours remaining, 209.105469 MB of memory in use. ENERGY: 2235000 583.2415 1777.6457 1709.5571 96.1001 -212270.6194 18018.6886 0.0000 0.0000 34502.7788 -155582.6076 299.2260 -190085.3864 -155490.2334 298.5953 -91.8185 -58.3681 561176.4885 0.4494 0.4425 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2235000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2235000 WRITING COORDINATES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2236000 -208.067 131.386 -72.0274 131.385 15.9412 85.9321 -72.028 85.9298 -34.8867 GPRESSURE: 2236000 -103.322 90.4822 -21.3288 117.691 -4.29365 99.9925 -115.208 65.0192 -26.8853 PRESSAVG: 2236000 -23.5591 -18.8212 2.83906 -18.8211 -23.0905 -17.802 2.83904 -17.802 43.1091 GPRESSAVG: 2236000 -23.5527 -18.9246 2.82688 -18.4079 -23.1 -17.9391 2.34352 -17.5526 43.1966 TIMING: 2236000 CPU: 6134.63, 0.00319035/step Wall: 6134.63, 0.00319035/step, 2.44948 hours remaining, 209.230469 MB of memory in use. ENERGY: 2236000 582.9093 1756.4358 1721.0073 103.7765 -212077.0059 18137.9180 0.0000 0.0000 34472.3092 -155302.6498 298.9617 -189774.9590 -155211.8890 298.9514 -75.6710 -44.8338 561601.3937 -1.1802 -1.1520 LDB: ============= START OF LOAD BALANCING ============== 6138.66 LDB: ============== END OF LOAD BALANCING =============== 6138.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6138.67 LDB: ============= START OF LOAD BALANCING ============== 6138.92 LDB: Largest compute 5844 load 0.021348 is 17.9% of average load 0.119105 LDB: Average compute 0.001355 is 1.1% of average load 0.119105 LDB: TIME 6138.93 LOAD: AVG 0.119105 MAX 0.166765 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.172 MB LDB: TIME 6138.93 LOAD: AVG 0.119105 MAX 0.166765 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: TIME 6138.93 LOAD: AVG 0.119105 MAX 0.166765 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.246 MB LDB: ============== END OF LOAD BALANCING =============== 6138.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6138.94 PRESSURE: 2237000 14.0345 97.0218 -29.7733 97.0221 37.1831 -105.726 -29.773 -105.726 -100.43 GPRESSURE: 2237000 75.4362 82.4161 -67.7542 119.585 57.3593 -99.2223 70.9572 9.4728 -73.7457 PRESSAVG: 2237000 -3.90352 24.6396 -17.2784 24.6397 0.66974 0.521707 -17.2784 0.521693 -8.98216 GPRESSAVG: 2237000 -4.25026 24.5473 -17.1278 24.4871 0.541895 0.571436 -16.7368 0.471343 -9.04235 TIMING: 2237000 CPU: 6137.23, 0.0025982/step Wall: 6137.23, 0.0025982/step, 1.99412 hours remaining, 209.117188 MB of memory in use. ENERGY: 2237000 611.7394 1698.4797 1725.5431 108.0187 -212422.8193 18320.9712 0.0000 0.0000 34536.7785 -155421.2887 299.5209 -189958.0672 -155325.6956 299.3131 -16.4041 19.6833 560871.1234 -4.0720 -4.2502 PRESSURE: 2238000 91.1989 -83.3926 -55.906 -83.393 332.973 8.86941 -55.9064 8.86818 25.9616 GPRESSURE: 2238000 133.807 -27.2158 -73.4943 -52.3267 342.363 25.5505 9.82328 43.7168 51.6207 PRESSAVG: 2238000 -13.1491 -5.16071 -18.8547 -5.16072 0.119941 -6.97879 -18.8547 -6.97881 14.8708 GPRESSAVG: 2238000 -13.0156 -5.61658 -18.8373 -5.02125 -0.163779 -6.97431 -19.3717 -7.13033 14.956 TIMING: 2238000 CPU: 6139.81, 0.00258017/step Wall: 6139.81, 0.00258017/step, 1.97957 hours remaining, 209.320312 MB of memory in use. ENERGY: 2238000 632.8139 1770.2555 1719.0602 105.1441 -212889.6978 18697.0847 0.0000 0.0000 34531.7027 -155433.6367 299.4768 -189965.3394 -155344.8761 298.9632 150.0446 175.9302 562437.7499 0.6139 0.5922 PRESSURE: 2239000 -59.5192 31.3434 -11.0773 31.343 -97.3079 105.767 -11.0771 105.767 -274.236 GPRESSURE: 2239000 -9.10203 -18.1714 37.6812 18.3619 -107.483 72.8464 -48.9154 106.867 -223.992 PRESSAVG: 2239000 -1.98817 37.0425 -31.0146 37.0425 6.26131 7.53349 -31.0146 7.5335 3.89698 GPRESSAVG: 2239000 -2.1649 37.4075 -31.2326 36.3448 6.41818 7.86751 -31.0088 7.64885 3.72416 TIMING: 2239000 CPU: 6142.4, 0.0025847/step Wall: 6142.4, 0.0025847/step, 1.98232 hours remaining, 209.320312 MB of memory in use. ENERGY: 2239000 594.3300 1777.8252 1727.7119 106.8485 -212188.9873 18109.6910 0.0000 0.0000 34584.5526 -155288.0282 299.9352 -189872.5807 -155189.4739 299.6356 -143.6877 -113.5258 563432.7689 2.7234 2.6591 PRESSURE: 2240000 285.281 -20.5988 -111.681 -20.5992 -180.47 -84.3562 -111.681 -84.3542 3.53409 GPRESSURE: 2240000 279.298 -45.2449 -107.31 69.4409 -103.336 -113.16 -166.907 -150.609 36.5063 PRESSAVG: 2240000 -12.8585 3.51924 -24.7992 3.51924 -1.34766 -10.2985 -24.7993 -10.2986 6.55154 GPRESSAVG: 2240000 -12.8264 3.56987 -24.3783 3.98525 -1.41764 -10.5533 -24.6674 -10.4958 6.51329 TIMING: 2240000 CPU: 6144.98, 0.00258907/step Wall: 6144.98, 0.00258907/step, 1.98495 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: 2240000 567.8534 1863.6375 1724.2459 87.2502 -212359.5517 18260.5439 0.0000 0.0000 34234.9191 -155621.1016 296.9030 -189856.0207 -155531.4678 299.0938 36.1151 70.8227 560392.8963 -2.5515 -2.5769 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2240000 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 LDB: ============= START OF LOAD BALANCING ============== 6149.2 LDB: ============== END OF LOAD BALANCING =============== 6149.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6149.2 LDB: ============= START OF LOAD BALANCING ============== 6149.46 LDB: Largest compute 5844 load 0.019507 is 16.4% of average load 0.119028 LDB: Average compute 0.001350 is 1.1% of average load 0.119028 LDB: TIME 6149.47 LOAD: AVG 0.119028 MAX 0.167649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.176 MB LDB: TIME 6149.47 LOAD: AVG 0.119028 MAX 0.167649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: TIME 6149.47 LOAD: AVG 0.119028 MAX 0.167649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: ============== END OF LOAD BALANCING =============== 6149.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6149.47 PRESSURE: 2241000 230.448 4.75867 88.5111 4.7589 149.834 110.232 88.5098 110.231 7.86581 GPRESSURE: 2241000 219.839 -30.2391 109.063 -40.4638 208.466 139.53 131.17 114.403 51.3511 PRESSAVG: 2241000 -1.89658 -3.25879 7.98333 -3.2588 -7.59946 -13.0595 7.98335 -13.0595 17.5209 GPRESSAVG: 2241000 -1.78556 -3.32851 7.60411 -3.37365 -7.40438 -12.8946 7.59607 -13.2425 17.5703 TIMING: 2241000 CPU: 6147.77, 0.00278997/step Wall: 6147.77, 0.00278997/step, 2.1382 hours remaining, 209.628906 MB of memory in use. ENERGY: 2241000 602.2797 1778.3320 1751.5174 124.5239 -212862.1004 18550.0287 0.0000 0.0000 34442.4302 -155612.9884 298.7026 -190055.4186 -155517.6330 298.3390 129.3828 159.8853 560077.9434 2.6749 2.7934 PRESSURE: 2242000 -261.834 -94.5536 -62.1527 -94.554 -73.8924 -152.634 -62.1536 -152.634 35.1628 GPRESSURE: 2242000 -191.223 -112.297 -43.0798 -100.408 -52.8375 -116.779 -76.4721 -132.972 52.1847 PRESSAVG: 2242000 -4.70135 14.1921 1.39471 14.1921 12.7394 -11.5224 1.39468 -11.5224 -8.60578 GPRESSAVG: 2242000 -4.83627 14.1732 1.59433 14.2045 12.69 -11.5327 1.61156 -11.1109 -8.22474 TIMING: 2242000 CPU: 6150.37, 0.00259081/step Wall: 6150.37, 0.00259081/step, 1.98485 hours remaining, 209.832031 MB of memory in use. ENERGY: 2242000 598.5460 1788.3279 1730.8891 107.4355 -212817.3559 18128.0686 0.0000 0.0000 34408.5362 -156055.5526 298.4087 -190464.0888 -155962.6681 298.0248 -100.1878 -63.9588 559918.6409 -0.1892 -0.1237 PRESSURE: 2243000 -288.402 179.931 23.162 179.932 -366.433 58.5945 23.1609 58.5938 -258.768 GPRESSURE: 2243000 -272.005 207.942 -54.5399 168.235 -292.445 89.4057 36.6672 62.1496 -242.756 PRESSAVG: 2243000 -21.3999 -24.0704 13.3737 -24.0705 7.92691 -4.47984 13.3737 -4.47981 -7.23546 GPRESSAVG: 2243000 -21.1499 -23.8739 13.231 -24.595 7.83876 -3.94572 13.2011 -4.47972 -7.47862 TIMING: 2243000 CPU: 6152.95, 0.00258252/step Wall: 6152.95, 0.00258252/step, 1.97778 hours remaining, 209.832031 MB of memory in use. ENERGY: 2243000 619.1386 1756.5168 1747.0244 100.7915 -212041.8404 17772.8511 0.0000 0.0000 34330.0905 -155715.4274 297.7283 -190045.5180 -155621.8858 297.5141 -304.5343 -269.0684 561997.0019 -6.9028 -6.9299 PRESSURE: 2244000 -122.185 -86.3816 -46.018 -86.3817 62.5173 -104.654 -46.0178 -104.655 119.887 GPRESSURE: 2244000 -73.473 -64.5555 -4.01279 -65.4517 56.986 -42.5794 -81.235 -113.975 167.89 PRESSAVG: 2244000 16.5175 15.5613 11.7978 15.5613 -1.12681 14.4364 11.7979 14.4364 -3.58621 GPRESSAVG: 2244000 16.1311 15.8445 12.2153 15.7189 -1.02555 14.03 11.7697 14.2143 -3.43302 TIMING: 2244000 CPU: 6155.53, 0.00257738/step Wall: 6155.53, 0.00257738/step, 1.97313 hours remaining, 209.832031 MB of memory in use. ENERGY: 2244000 617.3145 1768.1553 1722.0661 105.4689 -212884.2326 18569.8791 0.0000 0.0000 34565.7950 -155535.5537 299.7725 -190101.3487 -155445.9982 298.3580 20.0729 50.4676 562102.2308 3.9348 3.8908 LDB: ============= START OF LOAD BALANCING ============== 6159.56 LDB: ============== END OF LOAD BALANCING =============== 6159.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6159.56 LDB: ============= START OF LOAD BALANCING ============== 6159.82 LDB: Largest compute 5842 load 0.021866 is 18.4% of average load 0.119129 LDB: Average compute 0.001357 is 1.1% of average load 0.119129 LDB: TIME 6159.82 LOAD: AVG 0.119129 MAX 0.164809 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.168 MB LDB: TIME 6159.82 LOAD: AVG 0.119129 MAX 0.164809 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: TIME 6159.82 LOAD: AVG 0.119129 MAX 0.164809 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.168 MB LDB: ============== END OF LOAD BALANCING =============== 6159.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6159.83 PRESSURE: 2245000 31.0469 93.9004 118.545 93.901 249.044 58.4258 118.547 58.4273 -11.8868 GPRESSURE: 2245000 47.626 56.0735 57.3458 140.145 313.018 130.377 114.309 12.4256 2.28813 PRESSAVG: 2245000 -6.76263 -11.4128 21.4828 -11.4128 19.0147 -12.2381 21.4828 -12.2381 -8.59224 GPRESSAVG: 2245000 -6.43348 -11.6675 21.0192 -11.3116 18.8852 -12.3044 21.9069 -12.1047 -8.66273 TIMING: 2245000 CPU: 6158.13, 0.00260041/step Wall: 6158.13, 0.00260041/step, 1.99003 hours remaining, 208.464844 MB of memory in use. ENERGY: 2245000 599.0981 1761.0516 1732.6093 98.3958 -212760.9567 18568.8663 0.0000 0.0000 34622.7461 -155378.1895 300.2664 -190000.9356 -155279.4202 299.0700 89.4012 120.9775 562022.1071 1.2199 1.2630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2245000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2245000 WRITING COORDINATES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2246000 -108.997 107.54 40.5718 107.539 -144.37 -33.3223 40.5731 -33.3231 -12.9028 GPRESSURE: 2246000 -108.734 106.901 49.4693 -55.6294 -60.5908 -34.6023 11.8102 -3.34054 11.5196 PRESSAVG: 2246000 0.263195 -7.45696 16.8239 -7.45695 -18.8855 1.71802 16.8239 1.71802 23.758 GPRESSAVG: 2246000 0.305793 -7.45823 16.6795 -7.36261 -18.6317 1.86806 16.8324 1.48321 23.7949 TIMING: 2246000 CPU: 6174.94, 0.0168187/step Wall: 6174.94, 0.0168187/step, 12.8663 hours remaining, 208.589844 MB of memory in use. ENERGY: 2246000 606.3181 1799.3030 1726.8367 89.7730 -212505.6817 18196.3578 0.0000 0.0000 34305.8154 -155781.2777 297.5178 -190087.0931 -155693.9007 298.5308 -88.7566 -52.6017 561704.6612 1.7119 1.8230 PRESSURE: 2247000 0.314611 -59.6171 -54.2373 -59.6176 116.393 127.735 -54.2372 127.736 132.009 GPRESSURE: 2247000 61.035 -99.7587 -68.1214 -100.161 159.652 88.1283 -78.0252 131.066 120.65 PRESSAVG: 2247000 57.0674 16.5933 -11.649 16.5932 8.71744 -5.14047 -11.649 -5.14042 -45.9779 GPRESSAVG: 2247000 56.8886 16.5842 -11.6257 16.6262 8.91672 -5.23902 -11.283 -4.94878 -46.3516 TIMING: 2247000 CPU: 6177.52, 0.00257472/step Wall: 6177.52, 0.00257472/step, 1.96895 hours remaining, 208.589844 MB of memory in use. ENERGY: 2247000 592.5334 1798.4288 1719.9037 98.8233 -212718.8791 18372.0189 0.0000 0.0000 34296.7205 -155840.4506 297.4389 -190137.1711 -155745.7562 298.0954 82.9058 113.7789 560742.6585 6.6023 6.4845 PRESSURE: 2248000 -154.746 162.385 -185.996 162.386 -159.488 141.691 -185.996 141.693 73.0423 GPRESSURE: 2248000 -138.729 130.124 -187.926 140.71 -109.05 156.357 -94.747 103.573 105.047 PRESSAVG: 2248000 -5.89554 1.24914 -1.8207 1.24914 17.5306 -10.11 -1.82074 -10.11 -11.2562 GPRESSAVG: 2248000 -5.96004 0.991716 -1.59108 1.33461 17.3406 -10.1481 -2.40165 -10.2968 -10.8898 TIMING: 2248000 CPU: 6180.11, 0.00258834/step Wall: 6180.11, 0.00258834/step, 1.97864 hours remaining, 208.589844 MB of memory in use. ENERGY: 2248000 631.4167 1778.6856 1713.7771 95.2117 -212540.6110 18279.3797 0.0000 0.0000 34407.8185 -155634.3217 298.4024 -190042.1402 -155545.0060 298.3404 -80.3974 -47.5771 561468.3092 0.1263 0.1636 LDB: ============= START OF LOAD BALANCING ============== 6184.14 LDB: ============== END OF LOAD BALANCING =============== 6184.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6184.14 LDB: ============= START OF LOAD BALANCING ============== 6184.4 LDB: Largest compute 5842 load 0.023107 is 19.4% of average load 0.118983 LDB: Average compute 0.001352 is 1.1% of average load 0.118983 LDB: TIME 6184.4 LOAD: AVG 0.118983 MAX 0.164849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.582 MB LDB: TIME 6184.4 LOAD: AVG 0.118983 MAX 0.164849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: TIME 6184.4 LOAD: AVG 0.118983 MAX 0.164849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.785 MB LDB: ============== END OF LOAD BALANCING =============== 6184.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6184.41 PRESSURE: 2249000 13.5267 19.0725 10.8705 19.0729 -412.355 27.6431 10.8711 27.644 -91.9407 GPRESSURE: 2249000 19.594 12.9039 -19.5834 1.012 -353.446 -15.2854 5.44246 51.5758 -51.3486 PRESSAVG: 2249000 -1.4098 -5.26208 -2.38838 -5.26209 3.74582 -4.9815 -2.38839 -4.98151 -13.9927 GPRESSAVG: 2249000 -1.40917 -5.10259 -2.32365 -5.55006 3.90683 -5.21237 -2.22796 -4.34428 -13.8734 TIMING: 2249000 CPU: 6182.7, 0.0025975/step Wall: 6182.7, 0.0025975/step, 1.98492 hours remaining, 208.347656 MB of memory in use. ENERGY: 2249000 616.8069 1792.7433 1726.5895 96.7161 -212309.1592 18127.6038 0.0000 0.0000 34341.1217 -155607.5778 297.8240 -189948.6995 -155514.5668 298.6416 -163.5895 -128.4001 562793.8003 -3.8856 -3.7919 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2250000 WRITING COORDINATES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2250000 -155.966 5.97344 -61.9519 5.97375 305.594 -33.1084 -61.9525 -33.1076 252.561 GPRESSURE: 2250000 -87.6309 26.1418 8.07454 -75.0789 302.951 14.9901 -54.8738 -197.29 283.061 PRESSAVG: 2250000 42.6027 8.68029 -31.3522 8.68026 -1.09253 4.68839 -31.3522 4.68834 -31.2743 GPRESSAVG: 2250000 42.9611 8.80258 -31.5929 7.98016 -1.23145 4.49526 -30.9725 4.3795 -31.5699 TIMING: 2250000 CPU: 6185.5, 0.00279907/step Wall: 6185.5, 0.00279907/step, 2.13818 hours remaining, 208.347656 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: 2250000 620.3034 1757.1302 1731.9960 110.3286 -212854.3093 18597.0054 0.0000 0.0000 34451.9049 -155585.6406 298.7848 -190037.5456 -155483.4578 298.5418 134.0633 166.1268 560873.2653 3.4120 3.3866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2250000 WRITING VELOCITIES TO RESTART FILE AT STEP 2250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2251000 -59.2949 102.877 -51.4566 102.877 136.053 -20.6073 -51.4542 -20.6073 -102.368 GPRESSURE: 2251000 2.38442 -2.54415 -15.3183 114.827 141.941 -64.1603 -142.612 -55.0625 -71.3441 PRESSAVG: 2251000 -17.364 -14.6008 -2.84825 -14.6008 -11.0193 9.82022 -2.84817 9.82015 30.8388 GPRESSAVG: 2251000 -17.6932 -15.4642 -2.79489 -13.7742 -10.9101 10.1487 -2.90108 9.50482 30.7931 TIMING: 2251000 CPU: 6188.23, 0.00272938/step Wall: 6188.23, 0.00272938/step, 2.08419 hours remaining, 208.347656 MB of memory in use. ENERGY: 2251000 619.2857 1708.9249 1749.5139 105.3659 -212020.4081 18105.6944 0.0000 0.0000 34068.3590 -155663.2642 295.4585 -189731.6233 -155575.1398 298.8715 -8.5368 24.3271 560962.3652 0.8185 0.7299 PRESSURE: 2252000 5.86764 108.896 -25.2229 108.895 162.167 96.1693 -25.2226 96.1701 -289.682 GPRESSURE: 2252000 0.163448 108.487 -58.1751 53.1096 186.208 90.7223 -28.1396 86.5048 -199.535 PRESSAVG: 2252000 -15.6327 -14.7685 9.48107 -14.7685 26.6508 -12.1953 9.48109 -12.1952 1.99001 GPRESSAVG: 2252000 -15.7595 -14.071 9.32557 -15.5245 26.6323 -12.4577 9.1045 -12.3321 2.2671 TIMING: 2252000 CPU: 6190.81, 0.00257883/step Wall: 6190.81, 0.00257883/step, 1.96851 hours remaining, 208.347656 MB of memory in use. ENERGY: 2252000 613.8783 1813.4546 1713.0228 101.9666 -212315.0990 18143.2333 0.0000 0.0000 34567.8135 -155361.7298 299.7900 -189929.5433 -155261.4621 299.3819 -40.5490 -4.3879 561399.6989 4.3360 4.3800 LDB: ============= START OF LOAD BALANCING ============== 6194.84 LDB: ============== END OF LOAD BALANCING =============== 6194.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6194.84 LDB: ============= START OF LOAD BALANCING ============== 6195.1 LDB: Largest compute 5842 load 0.022742 is 19.1% of average load 0.119048 LDB: Average compute 0.001354 is 1.1% of average load 0.119048 LDB: TIME 6195.1 LOAD: AVG 0.119048 MAX 0.163841 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 6195.1 LOAD: AVG 0.119048 MAX 0.163841 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: TIME 6195.1 LOAD: AVG 0.119048 MAX 0.163841 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6195.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6195.11 PRESSURE: 2253000 238.784 106.434 27.1686 106.436 92.291 -135.702 27.168 -135.701 46.6077 GPRESSURE: 2253000 241.585 176.702 63.3576 -18.5316 107.928 -171.094 -31.5101 -129.464 121.929 PRESSAVG: 2253000 19.6654 13.9972 -3.75803 13.9972 26.9622 26.2513 -3.75801 26.2513 -36.6417 GPRESSAVG: 2253000 19.4828 13.867 -3.56153 14.2928 27.0877 26.3188 -3.26517 26.3504 -36.5796 TIMING: 2253000 CPU: 6193.4, 0.00258579/step Wall: 6193.4, 0.00258579/step, 1.9731 hours remaining, 207.433594 MB of memory in use. ENERGY: 2253000 585.7409 1829.5599 1704.3780 100.9006 -212544.5886 18360.6405 0.0000 0.0000 34523.5478 -155439.8209 299.4061 -189963.3687 -155347.3391 299.2213 125.8943 157.1474 560517.1231 3.3286 3.3303 PRESSURE: 2254000 106.533 17.8921 42.7168 17.8933 89.6467 27.2988 42.7159 27.2992 -454.11 GPRESSURE: 2254000 149.831 43.4607 2.5482 -83.8152 147.876 5.515 36.022 -24.1355 -449.829 PRESSAVG: 2254000 32.0983 1.71084 12.2059 1.71085 -0.749291 13.4596 12.2059 13.4596 -17.5916 GPRESSAVG: 2254000 32.3101 1.38463 12.1639 2.00396 -0.927131 13.256 12.1636 13.3919 -17.4696 TIMING: 2254000 CPU: 6195.99, 0.00259159/step Wall: 6195.99, 0.00259159/step, 1.97681 hours remaining, 207.636719 MB of memory in use. ENERGY: 2254000 586.1124 1775.0072 1696.9657 97.4613 -212097.9825 18136.0815 0.0000 0.0000 34155.0545 -155651.3000 296.2103 -189806.3544 -155557.0880 298.3978 -85.9767 -50.7076 561708.7174 4.5858 4.6378 PRESSURE: 2255000 85.6714 213.459 -67.8383 213.459 -152.18 -43.7125 -67.8381 -43.7117 50.4491 GPRESSURE: 2255000 181.589 136.033 -106.026 225.331 -182.529 -38.496 -7.41171 42.1267 85.8413 PRESSAVG: 2255000 -27.9144 -17.9313 -2.85026 -17.9314 16.9756 5.10398 -2.85026 5.10404 8.01624 GPRESSAVG: 2255000 -28.0038 -17.6878 -3.169 -18.1244 17.2403 5.60888 -3.04639 5.22599 7.87572 TIMING: 2255000 CPU: 6198.56, 0.00257242/step Wall: 6198.56, 0.00257242/step, 1.96147 hours remaining, 207.636719 MB of memory in use. ENERGY: 2255000 609.2654 1788.3384 1714.6129 108.6975 -212178.5191 18195.1836 0.0000 0.0000 34401.4761 -155360.9452 298.3474 -189762.4213 -155268.9063 298.7652 -5.3533 28.3003 560452.2917 -0.9742 -0.9626 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2255000 WRITING VELOCITIES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2255000 WRITING COORDINATES TO RESTART FILE AT STEP 2255000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2256000 224.126 -36.4566 -99.7647 -36.4563 -118.883 221.257 -99.7653 221.259 108.267 GPRESSURE: 2256000 240.676 33.5357 -118.352 -60.5873 -59.0489 158.328 -77.4363 261.808 122.765 PRESSAVG: 2256000 33.7451 15.8843 -24.156 15.8844 -13.3149 -1.62559 -24.156 -1.62559 -6.20449 GPRESSAVG: 2256000 33.6331 15.9969 -23.9916 15.8708 -13.1028 -1.69333 -24.1331 -1.44419 -6.18001 TIMING: 2256000 CPU: 6201.33, 0.00276835/step Wall: 6201.33, 0.00276835/step, 2.1101 hours remaining, 207.636719 MB of memory in use. ENERGY: 2256000 595.7941 1758.7088 1726.3653 97.8463 -212448.7054 18335.6009 0.0000 0.0000 34494.1555 -155440.2345 299.1512 -189934.3900 -155352.1986 299.1629 71.1700 101.4641 561564.4929 4.7419 4.7834 LDB: ============= START OF LOAD BALANCING ============== 6205.36 LDB: ============== END OF LOAD BALANCING =============== 6205.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6205.36 LDB: ============= START OF LOAD BALANCING ============== 6205.62 LDB: Largest compute 5844 load 0.022355 is 18.8% of average load 0.119088 LDB: Average compute 0.001346 is 1.1% of average load 0.119088 LDB: TIME 6205.63 LOAD: AVG 0.119088 MAX 0.167066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.688 MB LDB: TIME 6205.63 LOAD: AVG 0.119088 MAX 0.167066 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.891 MB LDB: TIME 6205.63 LOAD: AVG 0.119088 MAX 0.167066 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6205.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6205.63 PRESSURE: 2257000 -258.237 -51.232 -169.91 -51.2334 120.229 -73.3386 -169.911 -73.3384 54.4853 GPRESSURE: 2257000 -211.259 -85.7145 -87.5368 -27.6117 113.635 -76.4997 -263.242 -64.4205 118.886 PRESSAVG: 2257000 5.46231 -8.57262 -15.031 -8.57261 18.1542 2.50733 -15.031 2.50733 -40.9197 GPRESSAVG: 2257000 5.73538 -8.63426 -14.817 -8.318 17.8006 2.73212 -15.2834 2.20401 -40.8573 TIMING: 2257000 CPU: 6203.92, 0.002593/step Wall: 6203.92, 0.002593/step, 1.97572 hours remaining, 209.945312 MB of memory in use. ENERGY: 2257000 585.0996 1777.9856 1698.4433 104.8406 -212842.0720 18470.2605 0.0000 0.0000 34612.2249 -155593.2175 300.1752 -190205.4423 -155498.7876 298.5805 -27.8411 7.0870 562729.3960 -5.7677 -5.7738 PRESSURE: 2258000 -134.115 42.6101 -101.876 42.6102 -155.833 49.2479 -101.877 49.2476 -108.305 GPRESSURE: 2258000 -116.087 70.6567 -61.6192 -29.8243 -127.841 6.34258 -169.89 -68.7825 -62.4944 PRESSAVG: 2258000 -3.73873 -29.2123 6.84257 -29.2123 17.9797 -14.4706 6.84258 -14.4706 -39.2663 GPRESSAVG: 2258000 -3.8519 -29.2659 6.37019 -29.0853 18.0425 -14.4006 6.92293 -14.9694 -39.8669 TIMING: 2258000 CPU: 6206.5, 0.00257734/step Wall: 6206.5, 0.00257734/step, 1.96307 hours remaining, 210.015625 MB of memory in use. ENERGY: 2258000 619.1955 1766.7107 1725.8001 112.3858 -212842.6622 18296.4638 0.0000 0.0000 34400.8314 -155921.2749 298.3418 -190322.1064 -155820.4718 298.4821 -132.7512 -102.1410 559968.1216 -8.3418 -8.5588 PRESSURE: 2259000 1.94731 -5.74851 -24.5907 -5.74927 0.465911 -140.349 -24.5907 -140.348 -157.68 GPRESSURE: 2259000 17.9969 -92.6929 -43.3206 -62.6947 23.0613 -170.762 85.7313 -145.017 -107.007 PRESSAVG: 2259000 57.4202 8.09632 -9.12478 8.0963 8.21723 5.27579 -9.12475 5.27573 -42.1551 GPRESSAVG: 2259000 57.1276 8.19779 -8.73636 8.09992 8.27845 4.69163 -8.98382 5.80313 -41.9329 TIMING: 2259000 CPU: 6209.09, 0.00258533/step Wall: 6209.09, 0.00258533/step, 1.96844 hours remaining, 210.015625 MB of memory in use. ENERGY: 2259000 590.8959 1793.4341 1740.3379 90.2898 -212523.4042 18244.3998 0.0000 0.0000 34452.9882 -155611.0584 298.7942 -190064.0466 -155522.1882 298.3624 -51.7556 -21.9831 561570.9002 7.8274 7.8244 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 PRESSURE: 2260000 -250.29 30.9904 -21.0813 30.9892 -277.906 -66.2201 -21.0813 -66.2195 -94.2128 GPRESSURE: 2260000 -243.22 85.2635 48.8578 12.0078 -257.419 -13.9408 -38.8689 -46.9642 -21.9855 PRESSAVG: 2260000 20.0349 -18.9227 2.90564 -18.9227 -16.6902 -36.0961 2.90564 -36.0961 -0.942441 GPRESSAVG: 2260000 19.9737 -18.7441 2.41993 -19.2098 -16.7874 -35.7837 2.73114 -36.0838 -0.799342 TIMING: 2260000 CPU: 6211.69, 0.0026031/step Wall: 6211.69, 0.0026031/step, 1.98125 hours remaining, 210.015625 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: 2260000 587.6568 1765.1015 1740.4663 109.1758 -212048.3469 17921.4911 0.0000 0.0000 34264.7588 -155659.6966 297.1618 -189924.4553 -155564.9750 297.8195 -207.4695 -174.2082 562987.6058 0.8007 0.7956 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2260000 LDB: ============= START OF LOAD BALANCING ============== 6215.72 LDB: ============== END OF LOAD BALANCING =============== 6215.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6215.72 LDB: ============= START OF LOAD BALANCING ============== 6215.98 LDB: Largest compute 5843 load 0.021434 is 18.0% of average load 0.119044 LDB: Average compute 0.001346 is 1.1% of average load 0.119044 LDB: TIME 6215.99 LOAD: AVG 0.119044 MAX 0.169324 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.945 MB LDB: TIME 6215.99 LOAD: AVG 0.119044 MAX 0.169324 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 6215.99 LOAD: AVG 0.119044 MAX 0.169324 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: ============== END OF LOAD BALANCING =============== 6215.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6215.99 PRESSURE: 2261000 76.2755 60.9809 48.6247 60.9811 -121.889 -101.304 48.6242 -101.302 15.4246 GPRESSURE: 2261000 86.8746 -9.83644 43.0418 83.478 -81.7659 -43.8774 57.4362 -114.451 68.9992 PRESSAVG: 2261000 28.7416 -13.4276 10.9848 -13.4277 -25.2849 -14.6235 10.9848 -14.6235 -17.647 GPRESSAVG: 2261000 28.8592 -13.1016 10.5972 -13.4078 -25.4206 -14.7072 11.7402 -14.3389 -17.6808 TIMING: 2261000 CPU: 6214.29, 0.00259896/step Wall: 6214.29, 0.00259896/step, 1.97737 hours remaining, 210.785156 MB of memory in use. ENERGY: 2261000 575.9246 1778.8439 1710.1172 89.1518 -212545.6284 18272.6401 0.0000 0.0000 34459.0064 -155659.9444 298.8464 -190118.9509 -155564.1441 298.3937 -10.0628 24.7027 561226.3574 -4.7301 -4.7474 PRESSURE: 2262000 170.25 139.554 -39.1934 139.553 -115.176 175.984 -39.194 175.984 -37.544 GPRESSURE: 2262000 255.459 111.83 -128.25 135.236 -152.829 139.207 16.9616 113.124 -0.615764 PRESSAVG: 2262000 3.88133 -11.6565 -3.70602 -11.6565 -7.11166 -8.90145 -3.70606 -8.90147 15.9913 GPRESSAVG: 2262000 3.77826 -11.9666 -3.51442 -11.7452 -6.82605 -8.82222 -4.33851 -9.21072 15.827 TIMING: 2262000 CPU: 6216.87, 0.00258148/step Wall: 6216.87, 0.00258148/step, 1.96336 hours remaining, 210.988281 MB of memory in use. ENERGY: 2262000 603.6209 1803.3298 1741.6515 96.7727 -212196.9624 17974.2940 0.0000 0.0000 34612.4643 -155364.8291 300.1772 -189977.2934 -155273.7271 299.0247 5.8434 34.0047 560388.3903 4.2537 4.2598 PRESSURE: 2263000 -70.7355 3.67383 4.71446 3.67397 7.41758 106.475 4.7153 106.475 -202.053 GPRESSURE: 2263000 -104.281 -6.28621 8.39168 50.2173 88.1538 144.894 -13.6936 -81.9572 -164.947 PRESSAVG: 2263000 -14.9711 -7.68589 9.03154 -7.68592 2.06395 -0.992878 9.03154 -0.992859 31.7418 GPRESSAVG: 2263000 -15.1654 -8.00849 9.01196 -7.06019 2.26487 -0.704771 9.02863 -1.02619 32.0067 TIMING: 2263000 CPU: 6219.44, 0.00256841/step Wall: 6219.44, 0.00256841/step, 1.9527 hours remaining, 210.988281 MB of memory in use. ENERGY: 2263000 617.6683 1839.2139 1713.6112 106.4811 -212226.2606 18062.2266 0.0000 0.0000 34670.8497 -155216.2098 300.6836 -189887.0594 -155123.9723 299.7361 -88.4570 -60.3581 560822.1749 6.2782 6.3687 PRESSURE: 2264000 0.266599 -96.328 69.8368 -96.3272 40.0537 37.1279 69.8366 37.1268 -56.1125 GPRESSURE: 2264000 30.9502 -73.3353 -21.1235 -105.852 61.0042 8.21555 149.213 2.29215 -9.4033 PRESSAVG: 2264000 -4.8691 -11.6986 13.9986 -11.6986 8.77759 -10.7624 13.9986 -10.7624 -7.20067 GPRESSAVG: 2264000 -5.07648 -11.2713 13.7734 -11.5014 8.83781 -10.5474 14.3433 -10.8844 -7.04401 TIMING: 2264000 CPU: 6222.01, 0.0025674/step Wall: 6222.01, 0.0025674/step, 1.95122 hours remaining, 210.988281 MB of memory in use. ENERGY: 2264000 615.1041 1785.0440 1744.5306 103.0285 -211957.0899 18209.5289 0.0000 0.0000 34412.8137 -155087.0402 298.4458 -189499.8539 -154994.3280 300.0307 -5.2641 27.5170 561431.5763 -1.0974 -1.0942 LDB: ============= START OF LOAD BALANCING ============== 6226.03 LDB: ============== END OF LOAD BALANCING =============== 6226.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6226.03 LDB: ============= START OF LOAD BALANCING ============== 6226.29 LDB: Largest compute 5844 load 0.021568 is 18.1% of average load 0.119076 LDB: Average compute 0.001345 is 1.1% of average load 0.119076 LDB: TIME 6226.29 LOAD: AVG 0.119076 MAX 0.169524 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.887 MB LDB: TIME 6226.29 LOAD: AVG 0.119076 MAX 0.169524 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: TIME 6226.3 LOAD: AVG 0.119076 MAX 0.169524 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: ============== END OF LOAD BALANCING =============== 6226.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6226.3 PRESSURE: 2265000 -301.757 -91.8978 -32.6238 -91.897 -218.83 -58.3585 -32.6243 -58.3588 -263.601 GPRESSURE: 2265000 -226.835 -26.7475 12.3971 -71.8262 -214.975 -30.9244 20.0506 -67.4304 -229.644 PRESSAVG: 2265000 3.27795 0.97196 -19.9316 0.971946 13.1185 -13.2142 -19.9316 -13.2142 18.4527 GPRESSAVG: 2265000 3.63451 1.08116 -19.698 0.633254 13.0743 -13.305 -19.9188 -13.1121 18.1616 TIMING: 2265000 CPU: 6224.59, 0.0025868/step Wall: 6224.59, 0.0025868/step, 1.96525 hours remaining, 208.859375 MB of memory in use. ENERGY: 2265000 665.0636 1728.1309 1731.4231 94.6397 -211793.2165 17942.4254 0.0000 0.0000 34561.5870 -155069.9468 299.7360 -189631.5338 -154970.9801 300.3121 -261.3957 -223.8181 563162.5223 11.6164 11.6235 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 -100.239 -65.9593 -23.1298 -65.9584 -399.764 28.4747 -23.1283 28.4762 -65.6943 GPRESSURE: 2266000 -58.1575 -18.0302 -60.0682 -69.8935 -364.599 -10.047 -4.70777 51.4014 -45.3425 PRESSAVG: 2266000 -8.1601 -10.8926 29.0609 -10.8925 18.535 10.9433 29.0609 10.9433 -14.1289 GPRESSAVG: 2266000 -7.96504 -11.1668 28.7428 -10.6045 18.3586 10.4861 28.9508 11.1422 -14.1627 TIMING: 2266000 CPU: 6227.21, 0.0026199/step Wall: 6227.21, 0.0026199/step, 1.98967 hours remaining, 208.984375 MB of memory in use. ENERGY: 2266000 606.5079 1828.2373 1731.0973 98.0177 -212303.1671 18017.3015 0.0000 0.0000 34517.0500 -155504.9554 299.3498 -190022.0054 -155402.1092 299.4055 -188.5657 -156.0331 560684.0712 -1.2513 -1.2564 PRESSURE: 2267000 -258.435 4.39958 -118.577 4.3996 100.99 69.9135 -118.578 69.913 -48.1932 GPRESSURE: 2267000 -242.182 42.6426 -141.799 -76.6356 156.744 74.2805 -76.4633 48.9783 -24.2879 PRESSAVG: 2267000 12.0101 -10.4411 22.7824 -10.4411 20.4451 -8.11376 22.7824 -8.11379 -9.71701 GPRESSAVG: 2267000 11.6123 -10.5694 22.6388 -10.5944 20.5206 -7.37844 23.165 -8.4416 -9.52494 TIMING: 2267000 CPU: 6229.79, 0.00257668/step Wall: 6229.79, 0.00257668/step, 1.95613 hours remaining, 208.984375 MB of memory in use. ENERGY: 2267000 586.5330 1722.1738 1730.4736 96.0255 -212307.6154 18256.6874 0.0000 0.0000 34621.7656 -155293.9564 300.2579 -189915.7221 -155202.0066 299.3309 -68.5460 -36.5753 560780.0526 7.5794 7.5360 PRESSURE: 2268000 -401.157 -73.9816 91.2898 -73.9816 -263.518 27.7745 91.2898 27.775 -271.672 GPRESSURE: 2268000 -376.583 -45.5847 26.86 -132.307 -183.148 55.972 50.4913 17.0329 -278.819 PRESSAVG: 2268000 -12.3446 15.9291 23.66 15.9291 -5.30813 3.34238 23.66 3.3424 -9.12467 GPRESSAVG: 2268000 -12.1026 16.1336 24.0536 15.913 -5.34102 3.71387 22.9104 2.9163 -9.16377 TIMING: 2268000 CPU: 6232.36, 0.00257502/step Wall: 6232.36, 0.00257502/step, 1.95416 hours remaining, 208.984375 MB of memory in use. ENERGY: 2268000 598.0210 1752.8852 1746.2443 105.5012 -211877.0987 17789.1439 0.0000 0.0000 34295.3234 -155589.9797 297.4268 -189885.3032 -155496.5038 299.1609 -312.1155 -279.5164 563670.0324 -8.9258 -8.8691 LDB: ============= START OF LOAD BALANCING ============== 6236.39 LDB: ============== END OF LOAD BALANCING =============== 6236.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6236.39 LDB: ============= START OF LOAD BALANCING ============== 6236.65 LDB: Largest compute 5844 load 0.023125 is 19.4% of average load 0.119074 LDB: Average compute 0.001347 is 1.1% of average load 0.119074 LDB: TIME 6236.65 LOAD: AVG 0.119074 MAX 0.168072 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.266 MB LDB: TIME 6236.65 LOAD: AVG 0.119074 MAX 0.168072 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: TIME 6236.65 LOAD: AVG 0.119074 MAX 0.168072 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6236.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6236.66 PRESSURE: 2269000 -19.4524 -8.74682 -216.808 -8.74699 -108.014 29.3199 -216.807 29.3209 39.058 GPRESSURE: 2269000 29.8489 -47.6121 -228.267 -72.3341 -85.9493 35.9972 -137.248 35.3859 73.5341 PRESSAVG: 2269000 0.0892227 0.974994 11.6192 0.975002 12.7014 -20.2371 11.6192 -20.2372 -11.9446 GPRESSAVG: 2269000 0.133721 0.76765 11.9603 0.760281 12.7982 -21.0529 12.0577 -19.2518 -12.0921 TIMING: 2269000 CPU: 6234.95, 0.00258172/step Wall: 6234.95, 0.00258172/step, 1.95852 hours remaining, 209.234375 MB of memory in use. ENERGY: 2269000 605.8345 1781.7904 1724.7732 106.0771 -212396.4021 18171.9813 0.0000 0.0000 34475.2160 -155530.7295 298.9870 -190005.9456 -155436.7917 298.5168 -29.4695 5.8112 560382.4115 0.2820 0.2800 PRESSURE: 2270000 23.5834 58.4739 69.1052 58.4743 116.118 -143.557 69.1054 -143.557 -208.94 GPRESSURE: 2270000 33.9349 30.2456 34.4972 30.0221 162.28 -150.46 35.3122 -223.379 -172.114 PRESSAVG: 2270000 -34.5641 19.205 -21.1129 19.205 -8.53811 -7.44917 -21.1129 -7.44915 51.0431 GPRESSAVG: 2270000 -34.6071 19.2997 -21.3678 19.0073 -8.58542 -7.5592 -21.1765 -7.76525 51.2796 TIMING: 2270000 CPU: 6237.52, 0.00257797/step Wall: 6237.52, 0.00257797/step, 1.95496 hours remaining, 209.234375 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: 2270000 631.6345 1781.0011 1721.2681 97.0668 -212460.3090 18417.6650 0.0000 0.0000 34296.4405 -155515.2330 297.4365 -189811.6735 -155423.8936 298.6652 -23.0795 8.0336 561960.8061 2.6470 2.6957 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2270000 WRITING VELOCITIES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2270000 WRITING COORDINATES TO RESTART FILE AT STEP 2270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2271000 37.1028 66.9117 -59.646 66.9114 -38.5291 23.8004 -59.6455 23.8003 190.167 GPRESSURE: 2271000 127.891 86.5477 19.4846 83.47 -36.0754 -74.5715 -139.88 132.596 190.724 PRESSAVG: 2271000 27.6014 32.2233 -7.29683 32.2233 15.7426 -4.4356 -7.29679 -4.43558 -42.337 GPRESSAVG: 2271000 27.7608 32.167 -6.73293 32.3434 15.9393 -4.05792 -7.47847 -4.22938 -42.6508 TIMING: 2271000 CPU: 6247.02, 0.00949776/step Wall: 6247.02, 0.00949776/step, 7.19983 hours remaining, 209.234375 MB of memory in use. ENERGY: 2271000 644.2546 1722.0619 1740.8562 113.6492 -212557.1081 18357.2517 0.0000 0.0000 34609.4763 -155369.5584 300.1513 -189979.0346 -155271.0886 299.3345 62.9134 94.1797 560663.8269 0.3357 0.3498 PRESSURE: 2272000 -297.219 64.5216 3.25711 64.521 -270.199 14.2326 3.2568 14.2322 -185.666 GPRESSURE: 2272000 -257.365 108.498 -41.6457 60.7384 -212.345 -29.1134 50.3991 -33.4919 -186.068 PRESSAVG: 2272000 -9.43801 18.7374 -12.7781 18.7374 -11.4236 11.2124 -12.7781 11.2124 9.75789 GPRESSAVG: 2272000 -9.7611 18.6358 -12.9065 18.5643 -11.3111 10.8746 -12.7973 10.9719 10.0623 TIMING: 2272000 CPU: 6249.6, 0.00258049/step Wall: 6249.6, 0.00258049/step, 1.95544 hours remaining, 209.234375 MB of memory in use. ENERGY: 2272000 618.2658 1763.7916 1720.0846 98.4748 -212036.6881 18147.7677 0.0000 0.0000 34590.8494 -155097.4543 299.9898 -189688.3036 -155014.6335 299.7166 -251.0279 -218.5926 563874.7283 -3.7012 -3.6700 LDB: ============= START OF LOAD BALANCING ============== 6253.63 LDB: ============== END OF LOAD BALANCING =============== 6253.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6253.63 LDB: ============= START OF LOAD BALANCING ============== 6253.89 LDB: Largest compute 5842 load 0.021240 is 17.8% of average load 0.119017 LDB: Average compute 0.001346 is 1.1% of average load 0.119017 LDB: TIME 6253.9 LOAD: AVG 0.119017 MAX 0.168714 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.887 MB LDB: TIME 6253.9 LOAD: AVG 0.119017 MAX 0.168714 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: TIME 6253.9 LOAD: AVG 0.119017 MAX 0.168714 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6253.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6253.9 PRESSURE: 2273000 -77.0583 -82.7748 -50.1666 -82.7746 87.7503 -20.0281 -50.1667 -20.0293 -314.95 GPRESSURE: 2273000 -28.9311 -25.6395 -78.7733 -15.7161 73.7266 -0.32716 -37.5652 -2.22804 -247.04 PRESSAVG: 2273000 -8.21038 8.30603 -8.17116 8.30604 -20.3901 11.6597 -8.17116 11.6597 32.7246 GPRESSAVG: 2273000 -8.10632 8.52626 -8.00208 8.65756 -20.3295 11.7603 -8.18208 11.9156 32.7631 TIMING: 2273000 CPU: 6252.2, 0.00259537/step Wall: 6252.2, 0.00259537/step, 1.96599 hours remaining, 208.347656 MB of memory in use. ENERGY: 2273000 610.7741 1723.9000 1737.6679 106.6235 -212260.4819 18078.5048 0.0000 0.0000 34517.8227 -155485.1888 299.3565 -190003.0115 -155395.3813 299.6831 -101.4194 -67.4147 560075.5692 1.3747 1.4424 PRESSURE: 2274000 164.358 -23.0588 -153.643 -23.0588 427.309 205.045 -153.643 205.044 19.6867 GPRESSURE: 2274000 188.238 -43.5152 -142.644 -3.25839 446.518 178.255 -84.4498 185.945 73.4654 PRESSAVG: 2274000 3.26497 5.90908 -15.4905 5.9091 47.6396 23.0587 -15.4905 23.0587 -22.7144 GPRESSAVG: 2274000 3.38908 6.28446 -15.7669 5.43912 47.8777 23.1613 -15.8102 23.3216 -22.9019 TIMING: 2274000 CPU: 6254.78, 0.00258708/step Wall: 6254.78, 0.00258708/step, 1.95899 hours remaining, 208.550781 MB of memory in use. ENERGY: 2274000 591.0879 1713.8668 1751.2904 106.8750 -212554.8715 18522.0653 0.0000 0.0000 34170.7397 -155698.9464 296.3464 -189869.6861 -155602.2344 298.0840 203.7844 236.0738 561531.8932 9.3967 9.4550 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2275000 WRITING COORDINATES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2275000 45.1157 -48.3752 71.5208 -48.3759 -57.7563 109.594 71.521 109.596 141.513 GPRESSURE: 2275000 139.481 -149.376 46.9117 12.5463 -50.879 106.82 46.8839 123.164 149.52 PRESSAVG: 2275000 6.41389 -4.55941 -17.7689 -4.5594 -4.75417 32.7473 -17.7689 32.7473 15.5944 GPRESSAVG: 2275000 6.37907 -5.00163 -17.7295 -4.58041 -4.96772 32.6539 -17.595 33.1452 15.5854 TIMING: 2275000 CPU: 6257.38, 0.00259977/step Wall: 6257.38, 0.00259977/step, 1.96788 hours remaining, 208.675781 MB of memory in use. ENERGY: 2275000 553.4150 1777.6031 1744.7844 103.7708 -212914.8851 18521.1668 0.0000 0.0000 34619.5970 -155594.5481 300.2391 -190214.1451 -155500.0635 298.3993 42.9574 79.3741 561300.1458 5.7514 5.6656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2275000 PRESSURE: 2276000 -147.149 154.969 -48.9608 154.969 10.673 71.7371 -48.9608 71.7381 -360.469 GPRESSURE: 2276000 -133.662 95.4298 -23.1881 132.414 8.29422 53.5409 -85.538 55.5137 -275.684 PRESSAVG: 2276000 10.2638 13.5611 26.2325 13.5611 -12.914 -19.7309 26.2324 -19.7309 7.28971 GPRESSAVG: 2276000 10.1393 14.0194 26.0596 13.4252 -12.6375 -19.3357 26.3691 -20.3499 7.22831 TIMING: 2276000 CPU: 6260.26, 0.00287435/step Wall: 6260.26, 0.00287435/step, 2.17493 hours remaining, 208.675781 MB of memory in use. ENERGY: 2276000 605.9617 1790.9022 1741.9030 105.4707 -212023.0257 17973.9629 0.0000 0.0000 34489.3256 -155315.4995 299.1093 -189804.8251 -155224.0698 299.5828 -165.6482 -133.6837 562248.8391 1.5465 1.5767 LDB: ============= START OF LOAD BALANCING ============== 6264.29 LDB: ============== END OF LOAD BALANCING =============== 6264.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6264.29 LDB: ============= START OF LOAD BALANCING ============== 6264.55 LDB: Largest compute 5842 load 0.021933 is 18.4% of average load 0.119050 LDB: Average compute 0.001356 is 1.1% of average load 0.119050 LDB: TIME 6264.56 LOAD: AVG 0.11905 MAX 0.169763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 6264.56 LOAD: AVG 0.11905 MAX 0.169763 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: TIME 6264.56 LOAD: AVG 0.11905 MAX 0.169763 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6264.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6264.56 PRESSURE: 2277000 1.57948 39.7814 27.9485 39.7821 59.4484 -15.8122 27.9494 -15.8139 -226.931 GPRESSURE: 2277000 61.2562 -72.9193 -3.93735 134.06 112.214 77.8702 -0.14799 -69.2127 -238.247 PRESSAVG: 2277000 -22.5697 -28.6509 3.69126 -28.6509 18.9623 4.29762 3.69131 4.29764 12.5759 GPRESSAVG: 2277000 -22.7047 -29.1425 3.46046 -28.7832 19.2665 3.78086 3.60273 4.56401 12.5115 TIMING: 2277000 CPU: 6262.86, 0.00260457/step Wall: 6262.86, 0.00260457/step, 1.97007 hours remaining, 208.914062 MB of memory in use. ENERGY: 2277000 562.1324 1773.0854 1706.2845 107.4091 -212144.0070 18239.3753 0.0000 0.0000 34507.8340 -155247.8863 299.2698 -189755.7203 -155143.8641 299.6462 -55.3010 -21.5922 562381.9420 2.9895 3.0244 PRESSURE: 2278000 -60.1234 -5.34 22.789 -5.33865 47.3065 224.261 22.7893 224.262 -66.7325 GPRESSURE: 2278000 -66.8772 71.7707 27.1629 22.2226 62.0285 269.919 -55.3607 261.684 33.9148 PRESSAVG: 2278000 -10.5042 -39.0084 -1.68173 -39.0084 26.6878 20.8635 -1.6817 20.8635 11.3611 GPRESSAVG: 2278000 -10.5124 -38.7357 -1.63739 -38.6374 26.6431 21.1607 -1.35215 21.0323 11.32 TIMING: 2278000 CPU: 6265.45, 0.00258681/step Wall: 6265.45, 0.00258681/step, 1.95592 hours remaining, 208.984375 MB of memory in use. ENERGY: 2278000 621.3167 1788.0487 1728.3124 109.3990 -212090.8243 18332.8634 0.0000 0.0000 34417.1949 -155093.6891 298.4838 -189510.8840 -154991.7373 298.7795 -26.5165 9.6887 561457.0979 9.1815 9.1502 PRESSURE: 2279000 -110.058 64.9184 110.223 64.918 -52.373 -70.4811 110.224 -70.4811 -110.318 GPRESSURE: 2279000 -153.327 81.0424 178.027 -22.6671 -38.6594 -90.2966 -7.19129 14.54 16.6609 PRESSAVG: 2279000 -12.0297 -30.7673 -67.0519 -30.7673 12.0288 10.6646 -67.052 10.6646 -4.74923 GPRESSAVG: 2279000 -12.3804 -31.0782 -66.9067 -30.902 11.9787 10.3961 -67.2304 10.5902 -4.40593 TIMING: 2279000 CPU: 6268.03, 0.00258314/step Wall: 6268.03, 0.00258314/step, 1.95242 hours remaining, 208.984375 MB of memory in use. ENERGY: 2279000 596.1591 1778.1295 1730.1009 115.1248 -211541.4157 17976.1445 0.0000 0.0000 34517.4392 -154828.3178 299.3531 -189345.7570 -154731.0503 300.0761 -90.9163 -58.4418 561244.2912 -1.5834 -1.6026 PRESSURE: 2280000 -90.6004 145.242 7.69579 145.242 -292.668 -51.6326 7.69618 -51.6331 -268.328 GPRESSURE: 2280000 -132.277 3.93132 -0.547583 135.221 -146.525 -4.29945 -119.838 -89.9749 -276.431 PRESSAVG: 2280000 -16.8607 9.64717 -13.8421 9.64714 8.22256 -49.6703 -13.8421 -49.6703 -4.13202 GPRESSAVG: 2280000 -16.8552 9.75675 -14.0697 9.35713 8.49998 -50.056 -13.9711 -49.5019 -4.36976 TIMING: 2280000 CPU: 6270.6, 0.00257059/step Wall: 6270.6, 0.00257059/step, 1.94223 hours remaining, 208.984375 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: 2280000 594.3624 1795.3574 1734.6579 96.6779 -211651.7211 17930.3425 0.0000 0.0000 34600.9970 -154899.3259 300.0778 -189500.3230 -154808.9100 300.5933 -217.1988 -185.0774 562479.1344 -4.2567 -4.2417 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2280000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2280000 WRITING COORDINATES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2280000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6274.69 LDB: ============== END OF LOAD BALANCING =============== 6274.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6274.69 LDB: ============= START OF LOAD BALANCING ============== 6274.95 LDB: Largest compute 5842 load 0.023533 is 19.8% of average load 0.119012 LDB: Average compute 0.001345 is 1.1% of average load 0.119012 LDB: TIME 6274.96 LOAD: AVG 0.119012 MAX 0.165173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.715 MB LDB: TIME 6274.96 LOAD: AVG 0.119012 MAX 0.165173 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: TIME 6274.96 LOAD: AVG 0.119012 MAX 0.165173 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: ============== END OF LOAD BALANCING =============== 6274.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6274.96 PRESSURE: 2281000 249.852 107.431 -6.96196 107.43 161.101 55.7306 -6.96278 55.7301 188.328 GPRESSURE: 2281000 286.593 72.6017 -15.4578 79.8698 200.134 63.9431 8.41256 -6.89157 205.358 PRESSAVG: 2281000 -13.376 15.9758 -22.6629 15.9757 2.48807 -8.56166 -22.6629 -8.56167 -3.41594 GPRESSAVG: 2281000 -13.2673 15.8845 -22.3294 16.0946 1.9096 -8.13192 -22.2901 -8.60024 -2.91715 TIMING: 2281000 CPU: 6273.26, 0.00265343/step Wall: 6273.26, 0.00265343/step, 2.00408 hours remaining, 209.117188 MB of memory in use. ENERGY: 2281000 594.9552 1810.9801 1724.6921 102.3565 -212586.1310 18534.2037 0.0000 0.0000 34871.2316 -154947.7118 302.4214 -189818.9434 -154849.2141 300.7583 199.7606 230.6947 561221.0998 -4.7680 -4.7583 PRESSURE: 2282000 10.483 149.277 234.083 149.277 76.475 43.2706 234.081 43.2712 -56.0886 GPRESSURE: 2282000 72.7575 178.153 177.028 132.616 91.0951 2.28615 221.843 134.215 -43.5805 PRESSAVG: 2282000 -10.2983 16.6605 15.7437 16.6605 -9.42742 9.24242 15.7436 9.2424 21.5029 GPRESSAVG: 2282000 -10.3299 16.8342 15.693 16.7875 -9.53504 9.15853 15.6869 9.26851 21.5002 TIMING: 2282000 CPU: 6275.83, 0.00257509/step Wall: 6275.83, 0.00257509/step, 1.94419 hours remaining, 209.320312 MB of memory in use. ENERGY: 2282000 576.1267 1741.9426 1712.4187 112.6123 -212141.1267 18137.4252 0.0000 0.0000 34421.3416 -155439.2595 298.5197 -189860.6011 -155351.4985 299.7599 10.2898 40.0907 561715.4071 0.5924 0.5451 PRESSURE: 2283000 119.236 104.759 -19.7149 104.758 -35.1262 -55.872 -19.715 -55.8716 46.4077 GPRESSURE: 2283000 176.205 121.022 60.8226 88.7207 -33.7819 37.2627 -84.4776 -22.6377 81.2345 PRESSAVG: 2283000 -30.7642 10.3629 -21.1699 10.3629 14.4472 15.4154 -21.1699 15.4154 30.7803 GPRESSAVG: 2283000 -31.0329 10.573 -21.101 10.193 14.5381 15.3655 -21.0574 15.4613 30.6454 TIMING: 2283000 CPU: 6278.4, 0.00257184/step Wall: 6278.4, 0.00257184/step, 1.94102 hours remaining, 209.320312 MB of memory in use. ENERGY: 2283000 598.5641 1745.9360 1704.9616 97.4303 -212400.0539 18410.2796 0.0000 0.0000 34382.7070 -155460.1751 298.1847 -189842.8822 -155374.1861 298.7140 43.5059 74.5524 562853.2590 4.8211 4.7169 PRESSURE: 2284000 -193.661 -17.8249 -8.95869 -17.8253 -141.84 83.029 -8.95841 83.0273 -146.565 GPRESSURE: 2284000 -146.737 16.244 93.1816 -28.3424 -120.424 26.7279 -0.465665 76.841 -115.45 PRESSAVG: 2284000 -31.3198 30.732 -31.9675 30.7319 -14.0026 23.2627 -31.9675 23.2627 27.0602 GPRESSAVG: 2284000 -31.1547 30.2133 -31.8104 31.0734 -13.8534 23.1967 -31.4335 23.3818 26.8056 TIMING: 2284000 CPU: 6280.98, 0.00257927/step Wall: 6280.98, 0.00257927/step, 1.94592 hours remaining, 209.320312 MB of memory in use. ENERGY: 2284000 600.5320 1813.1507 1714.8221 99.2813 -212672.9754 18360.5725 0.0000 0.0000 34311.1132 -155773.5037 297.5638 -190084.6169 -155685.2066 297.8001 -160.6887 -127.5368 561724.4294 -6.0874 -6.0675 LDB: ============= START OF LOAD BALANCING ============== 6285.01 LDB: ============== END OF LOAD BALANCING =============== 6285.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6285.01 LDB: ============= START OF LOAD BALANCING ============== 6285.27 LDB: Largest compute 5842 load 0.022988 is 19.3% of average load 0.118946 LDB: Average compute 0.001340 is 1.1% of average load 0.118946 LDB: TIME 6285.27 LOAD: AVG 0.118946 MAX 0.167787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.605 MB LDB: TIME 6285.27 LOAD: AVG 0.118946 MAX 0.167787 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: TIME 6285.27 LOAD: AVG 0.118946 MAX 0.167787 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.715 MB LDB: ============== END OF LOAD BALANCING =============== 6285.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6285.28 WRITING VELOCITIES TO RESTART FILE AT STEP 2285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2285000 36.0928 21.2468 -56.1055 21.2473 -128.482 -69.8485 -56.1069 -69.8482 134.972 GPRESSURE: 2285000 95.3039 -61.0798 7.42197 35.2092 -62.0408 -53.994 -105.726 -125.478 93.6015 PRESSAVG: 2285000 11.3065 -9.87065 -3.5153 -9.87061 -0.599612 -7.57442 -3.51532 -7.57438 -16.3302 GPRESSAVG: 2285000 11.5051 -9.66549 -3.46433 -10.532 -1.03515 -7.5019 -4.00921 -7.83983 -16.2151 TIMING: 2285000 CPU: 6283.57, 0.00259077/step Wall: 6283.57, 0.00259077/step, 1.95387 hours remaining, 210.148438 MB of memory in use. ENERGY: 2285000 558.9221 1812.7491 1697.2781 103.1265 -212414.9014 18285.8751 0.0000 0.0000 34529.1295 -155427.8211 299.4545 -189956.9506 -155334.9227 298.3763 14.1941 42.2882 561536.4607 -1.8744 -1.9150 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 PRESSURE: 2286000 -160.155 68.3921 -51.3823 68.3929 -167.094 93.8087 -51.3818 93.8096 -94.957 GPRESSURE: 2286000 -176.668 63.0604 19.9797 87.5365 -127.984 65.7622 -89.6782 74.9954 -33.3871 PRESSAVG: 2286000 -23.6535 22.3665 15.9851 22.3664 17.166 21.7843 15.985 21.7843 5.7555 GPRESSAVG: 2286000 -23.6656 22.3007 16.0197 22.7013 17.4003 21.6309 16.3908 22.0321 5.84745 TIMING: 2286000 CPU: 6286.18, 0.00260926/step Wall: 6286.18, 0.00260926/step, 1.96709 hours remaining, 210.273438 MB of memory in use. ENERGY: 2286000 613.2216 1807.7605 1715.2570 101.6735 -212074.2377 18043.9556 0.0000 0.0000 34319.4084 -155472.9612 297.6357 -189792.3696 -155386.2437 298.7435 -140.7354 -112.6795 563375.6726 -0.2440 -0.1393 PRESSURE: 2287000 -71.335 109.795 -58.5875 109.793 160.921 -39.1346 -58.5878 -39.1336 175.035 GPRESSURE: 2287000 -11.85 219.857 -21.5531 107.758 243.179 -107.047 -28.5904 31.8196 133.654 PRESSAVG: 2287000 11.6895 16.6054 -24.3158 16.6053 21.9154 10.8077 -24.3158 10.8077 -19.9238 GPRESSAVG: 2287000 11.4917 17.0223 -24.826 16.5006 22.2077 11.1202 -24.3035 10.4485 -20.0123 TIMING: 2287000 CPU: 6288.75, 0.00256271/step Wall: 6288.75, 0.00256271/step, 1.93129 hours remaining, 210.273438 MB of memory in use. ENERGY: 2287000 577.8551 1803.5017 1760.0163 111.9203 -212500.4873 18372.6911 0.0000 0.0000 34462.4739 -155412.0288 298.8764 -189874.5027 -155309.1376 298.6764 88.2070 121.6610 561819.6188 4.5604 4.5624 PRESSURE: 2288000 18.6044 16.1158 -146.524 16.1158 -63.4008 174.397 -146.524 174.398 -203.17 GPRESSURE: 2288000 1.33594 3.40548 -121.175 -33.2109 37.7061 138.883 -140.941 171.655 -179.939 PRESSAVG: 2288000 16.1983 21.9729 8.25177 21.9729 -6.61352 -16.9486 8.2518 -16.9486 14.7226 GPRESSAVG: 2288000 16.2034 21.9055 8.53114 22.1685 -6.74123 -17.3981 8.41869 -16.8899 14.7226 TIMING: 2288000 CPU: 6291.31, 0.00256657/step Wall: 6291.31, 0.00256657/step, 1.93349 hours remaining, 210.273438 MB of memory in use. ENERGY: 2288000 593.5476 1774.2813 1714.5571 109.7360 -211874.3375 17906.8892 0.0000 0.0000 34475.5302 -155299.7960 298.9897 -189775.3262 -155203.6209 299.0813 -82.6554 -46.9658 560623.5929 8.1024 8.0616 LDB: ============= START OF LOAD BALANCING ============== 6295.34 LDB: ============== END OF LOAD BALANCING =============== 6295.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6295.35 LDB: ============= START OF LOAD BALANCING ============== 6295.6 LDB: Largest compute 5842 load 0.023596 is 19.8% of average load 0.119003 LDB: Average compute 0.001346 is 1.1% of average load 0.119003 LDB: TIME 6295.61 LOAD: AVG 0.119003 MAX 0.166419 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.43 MB LDB: TIME 6295.61 LOAD: AVG 0.119003 MAX 0.166419 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.637 MB LDB: TIME 6295.61 LOAD: AVG 0.119003 MAX 0.166419 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.637 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6295.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6295.61 PRESSURE: 2289000 146.648 426.22 -43.5469 426.22 316.125 18.0366 -43.5465 18.0373 244.552 GPRESSURE: 2289000 134.618 405.101 -40.7317 367.03 369.999 -57.0939 -45.8014 78.9221 301.872 PRESSAVG: 2289000 10.9784 11.0874 -15.8049 11.0874 7.43731 -6.02121 -15.8049 -6.02124 -8.69778 GPRESSAVG: 2289000 11.1068 10.5518 -15.9 11.2472 7.62881 -5.70198 -15.683 -5.89781 -8.75287 TIMING: 2289000 CPU: 6293.9, 0.00259055/step Wall: 6293.9, 0.00259055/step, 1.95083 hours remaining, 209.886719 MB of memory in use. ENERGY: 2289000 596.6653 1771.9530 1704.4973 113.0440 -212753.1585 18725.6178 0.0000 0.0000 34381.6346 -155459.7465 298.1754 -189841.3811 -155371.6117 299.3447 235.7747 268.8298 561602.8156 3.2393 3.3276 WRITING VELOCITIES TO RESTART FILE AT STEP 2290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2290000 -3.09306 1.9711 -93.9785 1.97132 -18.4472 -115.117 -93.9797 -115.117 -304.435 GPRESSURE: 2290000 2.17364 35.9975 -156.64 -16.4807 18.9497 -104.16 -35.0929 -25.3949 -245.529 PRESSAVG: 2290000 4.29075 13.9291 -3.00096 13.9291 -8.16472 30.0147 -3.00096 30.0147 -5.69368 GPRESSAVG: 2290000 4.335 13.9393 -3.10372 13.7375 -8.39239 29.836 -3.25698 30.1084 -5.57914 TIMING: 2290000 CPU: 6296.49, 0.00258327/step Wall: 6296.49, 0.00258327/step, 1.94463 hours remaining, 209.957031 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: 2290000 635.8806 1755.1485 1713.0936 101.7503 -212596.9564 18414.7447 0.0000 0.0000 34435.3322 -155541.0065 298.6411 -189976.3387 -155451.0149 299.2597 -108.6585 -74.8018 563013.2031 -3.1892 -3.2122 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 PRESSURE: 2291000 105.649 -66.1929 10.5299 -66.1929 -91.7352 72.2849 10.5293 72.2856 -9.9566 GPRESSURE: 2291000 163.471 -27.817 71.1027 -34.6274 -52.2415 165.308 -65.4509 -18.8955 -4.94769 PRESSAVG: 2291000 26.6051 5.21417 -26.8542 5.21418 -39.4428 13.9361 -26.8542 13.9361 12.0415 GPRESSAVG: 2291000 26.6146 5.59255 -26.4251 5.22466 -39.1677 14.1449 -27.087 13.3938 11.7527 TIMING: 2291000 CPU: 6299.09, 0.00260089/step Wall: 6299.09, 0.00260089/step, 1.95717 hours remaining, 209.957031 MB of memory in use. ENERGY: 2291000 610.5903 1771.5518 1737.1507 106.8125 -212403.4553 18119.4740 0.0000 0.0000 34573.2941 -155484.5819 299.8375 -190057.8761 -155385.6839 299.4355 1.3191 35.4271 561184.4960 -0.2654 -0.2668 PRESSURE: 2292000 60.3692 85.4796 162.897 85.4805 -8.2143 -84.2373 162.896 -84.2377 -141.33 GPRESSURE: 2292000 78.2627 15.6816 168.663 74.6854 32.3007 -163.914 115.718 64.6225 -91.1343 PRESSAVG: 2292000 24.021 -0.154021 -24.054 -0.154003 -40.8724 -11.2683 -24.054 -11.2683 19.6675 GPRESSAVG: 2292000 24.2414 -0.574249 -24.256 0.0241857 -41.0443 -11.2826 -24.1088 -10.9167 19.701 TIMING: 2292000 CPU: 6301.67, 0.00258209/step Wall: 6301.67, 0.00258209/step, 1.94231 hours remaining, 209.957031 MB of memory in use. ENERGY: 2292000 569.3053 1771.6394 1734.8738 94.1875 -212241.7863 18332.1621 0.0000 0.0000 34437.1916 -155302.4266 298.6572 -189739.6183 -155212.4652 298.9823 -29.7251 6.4764 562074.5710 0.9387 0.9660 LDB: ============= START OF LOAD BALANCING ============== 6305.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6305.7 LDB: =============== DONE WITH MIGRATION ================ 6305.7 LDB: ============= START OF LOAD BALANCING ============== 6305.96 LDB: Largest compute 5844 load 0.022424 is 18.8% of average load 0.119035 LDB: Average compute 0.001346 is 1.1% of average load 0.119035 LDB: TIME 6305.96 LOAD: AVG 0.119035 MAX 0.168104 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.336 MB LDB: TIME 6305.96 LOAD: AVG 0.119035 MAX 0.168104 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: TIME 6305.96 LOAD: AVG 0.119035 MAX 0.168104 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.336 MB LDB: ============== END OF LOAD BALANCING =============== 6305.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6305.97 PRESSURE: 2293000 49.5797 188.772 -68.4859 188.772 230.38 59.6179 -68.487 59.6202 136.876 GPRESSURE: 2293000 65.5128 188.051 -60.3222 192.061 249.525 -3.09749 -117.262 104.109 195.759 PRESSAVG: 2293000 8.89077 -0.28543 4.09411 -0.285426 -14.4423 11.327 4.09412 11.3269 2.11695 GPRESSAVG: 2293000 8.96206 0.283247 3.74215 -0.766636 -14.3783 11.2177 3.93073 11.2337 2.00168 TIMING: 2293000 CPU: 6304.26, 0.00258816/step Wall: 6304.26, 0.00258816/step, 1.94615 hours remaining, 209.046875 MB of memory in use. ENERGY: 2293000 622.9802 1803.0991 1717.4929 93.8394 -212943.2394 18662.4065 0.0000 0.0000 34453.3574 -155590.0639 298.7974 -190043.4213 -155497.2349 299.2281 138.9452 170.2658 561479.3934 -1.1449 -1.1382 PRESSURE: 2294000 150.038 -103.252 49.6358 -103.253 248.958 -175.083 49.636 -175.083 145.055 GPRESSURE: 2294000 226.82 -51.5042 -27.6095 -133.97 203.709 -207.979 78.5657 -148.9 209.303 PRESSAVG: 2294000 -9.05913 19.1432 51.4051 19.1433 -14.6195 -15.3394 51.4051 -15.3393 29.8936 GPRESSAVG: 2294000 -9.16028 19.0781 51.3908 19.5895 -14.6291 -15.2927 51.6333 -15.3266 30.1569 TIMING: 2294000 CPU: 6306.83, 0.0025682/step Wall: 6306.83, 0.0025682/step, 1.93043 hours remaining, 209.046875 MB of memory in use. ENERGY: 2294000 582.3915 1778.6330 1720.0853 102.2427 -212528.4227 18492.0521 0.0000 0.0000 34375.6058 -155477.4124 298.1231 -189853.0182 -155383.4099 299.3915 181.3502 213.2773 561575.6758 2.0717 2.1225 PRESSURE: 2295000 -105.273 121.784 -32.909 121.785 -188.182 21.0821 -32.908 21.0809 60.9746 GPRESSURE: 2295000 -137.242 144.19 13.2252 92.2316 -99.8563 15.1996 -45.2075 32.1253 100.786 PRESSAVG: 2295000 -4.93304 -16.3886 -15.0211 -16.3886 28.0115 11.7573 -15.0211 11.7572 -5.46674 GPRESSAVG: 2295000 -5.01168 -16.4847 -14.7615 -16.532 27.8299 11.683 -15.2054 11.7275 -5.30125 TIMING: 2295000 CPU: 6309.41, 0.00258174/step Wall: 6309.41, 0.00258174/step, 1.93989 hours remaining, 209.046875 MB of memory in use. ENERGY: 2295000 585.8980 1738.5948 1716.2618 96.5229 -212580.5912 18272.7279 0.0000 0.0000 34585.4413 -155585.1445 299.9429 -190170.5858 -155497.3648 299.2094 -77.4936 -45.4375 561713.0931 5.8706 5.8390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2295000 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: 2296000 -64.2517 151.139 34.7149 151.14 -260.352 -136.963 34.7147 -136.962 -224.203 GPRESSURE: 2296000 -15.0787 196.972 6.0015 109.645 -243.183 -57.8764 85.313 -133.749 -189.577 PRESSAVG: 2296000 -3.10319 -0.488395 -3.70526 -0.488321 17.9654 26.0398 -3.70528 26.0398 -11.1479 GPRESSAVG: 2296000 -2.65492 -0.754483 -3.92362 -0.14682 18.1959 25.619 -3.31536 25.9478 -11.7718 TIMING: 2296000 CPU: 6312.06, 0.00265266/step Wall: 6312.06, 0.00265266/step, 1.99244 hours remaining, 209.046875 MB of memory in use. ENERGY: 2296000 604.1985 1782.9287 1725.9922 107.0261 -211789.6113 17897.2331 0.0000 0.0000 34384.0806 -155288.1520 298.1966 -189672.2327 -155201.9751 299.2168 -182.9357 -149.2796 562222.2232 1.2381 1.2564 LDB: ============= START OF LOAD BALANCING ============== 6316.09 LDB: ============== END OF LOAD BALANCING =============== 6316.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6316.09 LDB: ============= START OF LOAD BALANCING ============== 6316.35 LDB: Largest compute 5844 load 0.022759 is 19.1% of average load 0.119023 LDB: Average compute 0.001354 is 1.1% of average load 0.119023 LDB: TIME 6316.35 LOAD: AVG 0.119023 MAX 0.164272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.074 MB LDB: TIME 6316.35 LOAD: AVG 0.119023 MAX 0.164272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: TIME 6316.35 LOAD: AVG 0.119023 MAX 0.164272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6316.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6316.36 PRESSURE: 2297000 -149.936 147.27 -2.84798 147.27 -248.04 96.6908 -2.84805 96.6903 -14.2671 GPRESSURE: 2297000 -123.805 42.5581 11.1014 133.454 -168.622 161.879 -11.0631 36.9945 -22.4372 PRESSAVG: 2297000 -32.389 5.45887 30.3223 5.45886 17.1492 3.98426 30.3224 3.98427 22.6922 GPRESSAVG: 2297000 -32.6759 5.56059 30.373 5.15319 17.0356 4.52769 30.495 4.06037 22.9306 TIMING: 2297000 CPU: 6314.65, 0.00258866/step Wall: 6314.65, 0.00258866/step, 1.94366 hours remaining, 208.144531 MB of memory in use. ENERGY: 2297000 599.0450 1777.1532 1730.2126 115.4336 -212386.9124 18084.2723 0.0000 0.0000 34681.7158 -155399.0800 300.7778 -190080.7958 -155304.2504 299.0045 -137.4143 -104.9548 562084.7895 2.4841 2.4301 PRESSURE: 2298000 -270.541 162.864 16.0181 162.864 -62.2705 -29.8376 16.0187 -29.8387 65.0716 GPRESSURE: 2298000 -195.189 237.74 57.1523 38.9156 -56.2539 5.7666 -33.5831 -91.2762 83.2684 PRESSAVG: 2298000 38.6583 -19.9344 -17.1135 -19.9344 -17.3423 16.0116 -17.1135 16.0117 -11.5453 GPRESSAVG: 2298000 38.6331 -19.6483 -17.3898 -20.2314 -17.3981 15.7859 -17.2338 15.9817 -11.2967 TIMING: 2298000 CPU: 6317.24, 0.00259186/step Wall: 6317.24, 0.00259186/step, 1.94533 hours remaining, 208.347656 MB of memory in use. ENERGY: 2298000 604.3048 1787.9578 1723.8982 101.5429 -211814.3543 18060.2713 0.0000 0.0000 34435.1112 -155101.2680 298.6391 -189536.3792 -155005.5960 299.2221 -89.2466 -56.0581 561863.1877 3.2569 3.3128 PRESSURE: 2299000 -63.6005 42.4529 -60.499 42.4527 -188.626 71.6595 -60.4991 71.6588 -108.011 GPRESSURE: 2299000 -35.8565 71.3902 -85.627 -3.7628 -145.172 150.569 -4.18165 70.8601 -90.1194 PRESSAVG: 2299000 2.82983 1.82561 32.2664 1.82562 -3.19781 -1.73865 32.2664 -1.73872 3.06512 GPRESSAVG: 2299000 2.87495 1.89997 32.5673 1.81596 -3.11916 -1.77406 32.481 -1.83813 2.84128 TIMING: 2299000 CPU: 6319.82, 0.00258153/step Wall: 6319.82, 0.00258153/step, 1.93687 hours remaining, 208.347656 MB of memory in use. ENERGY: 2299000 594.5206 1833.1688 1729.7996 92.7031 -211835.1166 18081.9215 0.0000 0.0000 34499.7512 -155003.2518 299.1997 -189503.0030 -154904.8805 300.6134 -120.0792 -90.3827 563429.3827 0.8990 0.8657 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2300000 WRITING COORDINATES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2300000 146.377 46.1352 3.17425 46.135 122 -136.261 3.1735 -136.262 -200.191 GPRESSURE: 2300000 148.638 41.4622 62.2754 49.1253 172.441 -132.138 -76.9807 -132.66 -166.014 PRESSAVG: 2300000 3.04682 -24.7255 12.7857 -24.7255 7.82622 18.1785 12.7857 18.1785 -13.3727 GPRESSAVG: 2300000 3.02113 -24.7672 12.9729 -24.5518 7.63205 18.162 12.2018 18.1982 -13.3589 TIMING: 2300000 CPU: 6322.43, 0.00260399/step Wall: 6322.43, 0.00260399/step, 1.95299 hours remaining, 208.472656 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: 2300000 613.6749 1745.4076 1721.3111 100.8125 -213061.5170 18577.9569 0.0000 0.0000 34858.3198 -155444.0341 302.3094 -190302.3539 -155351.7171 299.3572 22.7287 51.6884 562585.1463 -0.8332 -0.9019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2300000 WRITING VELOCITIES TO RESTART FILE AT STEP 2300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6326.46 LDB: ============== END OF LOAD BALANCING =============== 6326.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6326.46 LDB: ============= START OF LOAD BALANCING ============== 6326.72 LDB: Largest compute 5842 load 0.023251 is 19.5% of average load 0.119030 LDB: Average compute 0.001361 is 1.1% of average load 0.119030 LDB: TIME 6326.72 LOAD: AVG 0.11903 MAX 0.162956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.684 MB LDB: TIME 6326.72 LOAD: AVG 0.11903 MAX 0.162956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: TIME 6326.72 LOAD: AVG 0.11903 MAX 0.162956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6326.72 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6326.73 PRESSURE: 2301000 155.43 19.2055 -34.7821 19.2045 98.937 -83.3359 -34.7819 -83.3359 110.223 GPRESSURE: 2301000 168.011 2.77733 -1.86168 37.4757 76.0917 -52.7444 31.7288 -62.0301 211.136 PRESSAVG: 2301000 3.1885 -24.6017 -2.56446 -24.6016 2.8092 -35.4606 -2.56446 -35.4606 -11.0722 GPRESSAVG: 2301000 3.16035 -24.9425 -2.69325 -24.1881 2.81934 -35.3876 -2.12604 -35.0944 -11.1011 TIMING: 2301000 CPU: 6325.02, 0.00258973/step Wall: 6325.02, 0.00258973/step, 1.94158 hours remaining, 208.976562 MB of memory in use. ENERGY: 2301000 540.9028 1743.1656 1728.8491 105.8740 -212134.3689 18310.4765 0.0000 0.0000 34507.4409 -155197.6600 299.2664 -189705.1009 -155107.0065 299.2199 121.5299 151.7462 562639.4593 -1.6915 -1.7071 PRESSURE: 2302000 9.22697 -13.1296 154.45 -13.1289 -406.897 -136.116 154.451 -136.116 -185.923 GPRESSURE: 2302000 22.3747 63.2296 75.4618 -107.115 -337.094 -117.379 171.733 -174.783 -181.011 PRESSAVG: 2302000 11.7407 2.49267 17.2664 2.49265 -11.926 12.498 17.2665 12.498 11.8657 GPRESSAVG: 2302000 11.6022 3.09188 17.2607 1.86811 -11.6348 12.281 17.423 12.2378 11.7648 TIMING: 2302000 CPU: 6327.59, 0.00257467/step Wall: 6327.59, 0.00257467/step, 1.92958 hours remaining, 209.179688 MB of memory in use. ENERGY: 2302000 632.1593 1800.7713 1722.3946 96.8033 -212218.5583 18216.4843 0.0000 0.0000 34322.1696 -155427.7759 297.6597 -189749.9455 -155340.9223 298.8886 -194.5309 -165.2435 562606.4219 3.8934 3.9107 PRESSURE: 2303000 62.1869 95.8266 120.234 95.8262 148.285 -24.5073 120.235 -24.506 -57.9285 GPRESSURE: 2303000 41.1355 135.708 214.563 43.6619 221.826 1.03352 115.682 -60.6951 -11.9997 PRESSAVG: 2303000 16.9522 -1.78156 -1.03236 -1.78151 23.0578 -18.3849 -1.03235 -18.3849 -7.79265 GPRESSAVG: 2303000 17.04 -2.24899 -1.1923 -1.56623 23.013 -18.4027 -0.643721 -18.3985 -7.7259 TIMING: 2303000 CPU: 6330.16, 0.00257085/step Wall: 6330.16, 0.00257085/step, 1.92599 hours remaining, 209.179688 MB of memory in use. ENERGY: 2303000 625.5566 1800.3054 1714.9293 105.2647 -212594.1291 18497.8357 0.0000 0.0000 34477.5959 -155372.6415 299.0076 -189850.2374 -155281.7540 299.4075 50.8477 83.6540 560837.2927 10.7391 10.7757 PRESSURE: 2304000 -115.688 -31.5288 9.02204 -31.5298 -128.509 2.08225 9.02127 2.08167 -313.157 GPRESSURE: 2304000 -116.889 -6.60109 51.8331 -113.604 -31.9795 -97.5082 -39.5981 45.704 -311.41 PRESSAVG: 2304000 -9.25079 2.58416 4.19019 2.58415 27.2375 21.2821 4.19019 21.2821 -4.91243 GPRESSAVG: 2304000 -9.25658 2.56162 4.22022 2.24606 27.1573 20.9426 3.71015 21.4147 -4.51106 TIMING: 2304000 CPU: 6332.74, 0.00257715/step Wall: 6332.74, 0.00257715/step, 1.93 hours remaining, 209.179688 MB of memory in use. ENERGY: 2304000 629.1661 1812.3954 1725.5701 104.7448 -212342.1907 18102.6375 0.0000 0.0000 34489.7995 -155477.8773 299.1134 -189967.6768 -155387.0592 299.2186 -185.7849 -153.4263 561931.7494 4.3581 4.4632 LDB: ============= START OF LOAD BALANCING ============== 6336.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6336.77 LDB: =============== DONE WITH MIGRATION ================ 6336.77 LDB: ============= START OF LOAD BALANCING ============== 6337.03 LDB: Largest compute 5842 load 0.023934 is 20.1% of average load 0.118995 LDB: Average compute 0.001362 is 1.1% of average load 0.118995 LDB: TIME 6337.03 LOAD: AVG 0.118995 MAX 0.165041 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.18 MB LDB: TIME 6337.03 LOAD: AVG 0.118995 MAX 0.165041 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.383 MB LDB: TIME 6337.03 LOAD: AVG 0.118995 MAX 0.165041 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6337.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6337.04 PRESSURE: 2305000 175.416 24.6215 168.107 24.6221 -105.93 72.5458 168.107 72.546 -31.0667 GPRESSURE: 2305000 208.911 79.2657 101.318 -16.2001 -66.9908 63.0208 82.4936 122.514 -12.63 PRESSAVG: 2305000 -24.4816 -9.43149 21.5758 -9.43147 17.903 -22.9996 21.5758 -22.9996 14.057 GPRESSAVG: 2305000 -24.3924 -9.60864 21.3759 -9.19794 18.1331 -22.2636 21.7561 -23.1414 13.6289 TIMING: 2305000 CPU: 6335.34, 0.00259853/step Wall: 6335.34, 0.00259853/step, 1.94529 hours remaining, 209.117188 MB of memory in use. ENERGY: 2305000 586.8448 1759.0589 1704.8323 98.3638 -212811.7722 18419.9929 0.0000 0.0000 34546.5832 -155696.0965 299.6059 -190242.6797 -155599.4473 298.4742 12.8065 43.0969 561777.7457 2.4928 2.4565 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2305000 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: 2306000 -297.975 -35.351 56.3025 -35.3517 113.037 -58.9216 56.3014 -58.9197 -81.8582 GPRESSURE: 2306000 -345.257 6.96457 19.4358 -64.0131 144.552 -79.5968 59.2528 -39.3849 13.4648 PRESSAVG: 2306000 -4.45866 2.49073 27.8745 2.49071 -9.04175 18.2694 27.8745 18.2695 -6.39191 GPRESSAVG: 2306000 -4.61409 2.59113 28.0151 2.56487 -9.11211 17.4468 27.6166 18.5051 -6.10307 TIMING: 2306000 CPU: 6338.01, 0.00267399/step Wall: 6338.01, 0.00267399/step, 2.00103 hours remaining, 209.117188 MB of memory in use. ENERGY: 2306000 603.1527 1797.3085 1718.3682 106.9755 -212634.5706 18320.0515 0.0000 0.0000 34395.1810 -155693.5333 298.2928 -190088.7142 -155595.8289 298.1800 -88.9320 -62.4133 562689.3403 -6.6308 -6.6098 PRESSURE: 2307000 -156.16 12.4363 -22.2881 12.4365 76.6755 108.876 -22.2882 108.876 -10.5492 GPRESSURE: 2307000 -136.032 75.7216 47.225 -33.5234 127.346 52.4549 -39.6572 145.641 15.9402 PRESSAVG: 2307000 -13.8313 -6.82474 19.6034 -6.82478 24.2984 12.3146 19.6034 12.3146 -2.61903 GPRESSAVG: 2307000 -13.7245 -6.15373 19.7432 -7.27667 24.4018 12.3454 19.6212 12.4334 -2.94484 TIMING: 2307000 CPU: 6340.6, 0.00258489/step Wall: 6340.6, 0.00258489/step, 1.93364 hours remaining, 209.117188 MB of memory in use. ENERGY: 2307000 607.7755 1732.5001 1732.0825 93.7382 -213176.5197 18596.5583 0.0000 0.0000 34858.8673 -155554.9978 302.3142 -190413.8651 -155452.4951 298.7478 -30.0113 2.4180 562109.8973 2.6160 2.5775 PRESSURE: 2308000 -461.486 27.2375 -234.709 27.2371 -43.9566 -1.598 -234.71 -1.59791 -252.79 GPRESSURE: 2308000 -404.665 -83.2284 -198.516 73.2869 -100.478 -11.3761 -211.222 -4.06537 -161.731 PRESSAVG: 2308000 18.3271 19.4828 -25.3922 19.4829 -15.3655 44.4494 -25.3922 44.4494 5.79628 GPRESSAVG: 2308000 18.521 18.6208 -25.4787 19.7213 -15.3655 44.4634 -25.8294 44.4445 5.71592 TIMING: 2308000 CPU: 6343.18, 0.00257962/step Wall: 6343.18, 0.00257962/step, 1.92899 hours remaining, 209.117188 MB of memory in use. ENERGY: 2308000 601.0205 1745.9215 1711.0990 103.0538 -212156.4765 17891.9703 0.0000 0.0000 34336.2317 -155767.1797 297.7816 -190103.4114 -155677.0135 298.1503 -252.7442 -222.2909 562800.0970 2.9193 2.9571 LDB: ============= START OF LOAD BALANCING ============== 6347.21 LDB: ============== END OF LOAD BALANCING =============== 6347.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6347.21 LDB: ============= START OF LOAD BALANCING ============== 6347.47 LDB: Largest compute 5842 load 0.023336 is 19.6% of average load 0.118990 LDB: Average compute 0.001356 is 1.1% of average load 0.118990 LDB: TIME 6347.47 LOAD: AVG 0.11899 MAX 0.162305 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.461 MB LDB: TIME 6347.47 LOAD: AVG 0.11899 MAX 0.162305 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: TIME 6347.47 LOAD: AVG 0.11899 MAX 0.162305 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: ============== END OF LOAD BALANCING =============== 6347.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6347.48 PRESSURE: 2309000 348.122 -92.8606 -11.5823 -92.8594 303.925 -76.0579 -11.583 -76.0555 403.267 GPRESSURE: 2309000 347.782 -71.0251 70.6214 -76.2382 411.588 -89.8882 -73.5726 -124.696 399.053 PRESSAVG: 2309000 20.4292 -3.61745 -17.7368 -3.61743 -11.3904 27.7799 -17.7368 27.78 -7.84087 GPRESSAVG: 2309000 20.4478 -3.50272 -17.9809 -3.73317 -11.257 27.8502 -17.1455 28.0631 -7.73946 TIMING: 2309000 CPU: 6345.76, 0.00258764/step Wall: 6345.76, 0.00258764/step, 1.93426 hours remaining, 207.691406 MB of memory in use. ENERGY: 2309000 603.9440 1774.2147 1734.1399 100.6363 -213308.7385 18953.6599 0.0000 0.0000 34538.3833 -155603.7604 299.5348 -190142.1437 -155511.6201 298.5381 351.7716 386.1412 559948.5388 0.3993 0.4838 PRESSURE: 2310000 -45.5297 -47.7251 -70.5145 -47.726 -189.106 -107.435 -70.5147 -107.435 92.3591 GPRESSURE: 2310000 -0.25975 -95.3581 -53.8057 3.94644 -106.891 -77.5091 -70.6895 -97.1252 57.8266 PRESSAVG: 2310000 13.561 -33.7757 -12.0657 -33.7757 26.3308 -1.14964 -12.0657 -1.1496 -25.1291 GPRESSAVG: 2310000 13.5663 -33.4792 -11.8361 -33.5825 26.0644 -0.977629 -12.3227 -1.16592 -24.8155 TIMING: 2310000 CPU: 6348.35, 0.00258712/step Wall: 6348.35, 0.00258712/step, 1.93315 hours remaining, 207.691406 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: 2310000 612.7021 1764.3838 1715.2716 96.3376 -212151.1080 18121.1857 0.0000 0.0000 34670.0142 -155171.2129 300.6763 -189841.2271 -155078.6318 299.8296 -47.4254 -16.4415 562396.1631 4.9209 4.9384 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 197.897 181.187 -2.25582 181.187 36.708 78.0325 -2.25475 78.0313 70.985 GPRESSURE: 2311000 267.693 215.159 -17.9946 192.193 80.909 166.019 -0.400492 -88.8133 57.687 PRESSAVG: 2311000 2.16879 -2.08783 -18.4786 -2.08784 -0.626423 -16.0624 -18.4786 -16.0624 -8.25056 GPRESSAVG: 2311000 2.26766 -2.09743 -19.1379 -2.16782 -0.475598 -15.8888 -18.0708 -16.3769 -8.67441 TIMING: 2311000 CPU: 6352.69, 0.00434238/step Wall: 6352.69, 0.00434238/step, 3.24351 hours remaining, 207.691406 MB of memory in use. ENERGY: 2311000 573.8722 1775.7713 1715.9897 110.5501 -212328.9404 18412.6794 0.0000 0.0000 34499.4922 -155240.5855 299.1975 -189740.0777 -155144.2484 299.8001 101.8633 135.4297 561609.2440 -2.2361 -2.2941 PRESSURE: 2312000 -88.698 43.319 -41.2366 43.3187 -285.106 64.824 -41.2362 64.8218 16.751 GPRESSURE: 2312000 -18.9489 -23.7996 -57.2209 137.773 -299.214 101.008 43.4864 85.3779 49.66 PRESSAVG: 2312000 27.8566 -0.932925 -24.6671 -0.932916 7.71953 -30.7808 -24.6671 -30.7808 -19.7077 GPRESSAVG: 2312000 27.6637 -1.31917 -24.3316 -0.809807 7.71641 -31.1929 -25.1157 -30.0824 -19.3861 TIMING: 2312000 CPU: 6355.27, 0.00258104/step Wall: 6355.27, 0.00258104/step, 1.92718 hours remaining, 207.691406 MB of memory in use. ENERGY: 2312000 602.1634 1767.5416 1735.4981 104.8034 -212415.5838 18023.1023 0.0000 0.0000 34353.7533 -155828.7217 297.9336 -190182.4750 -155732.0209 298.6726 -119.0176 -89.5011 561562.3312 5.2895 5.3313 LDB: ============= START OF LOAD BALANCING ============== 6359.3 LDB: ============== END OF LOAD BALANCING =============== 6359.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6359.31 LDB: ============= START OF LOAD BALANCING ============== 6359.57 LDB: Largest compute 5842 load 0.023435 is 19.7% of average load 0.119115 LDB: Average compute 0.001358 is 1.1% of average load 0.119115 LDB: TIME 6359.57 LOAD: AVG 0.119115 MAX 0.164744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.059 MB LDB: TIME 6359.57 LOAD: AVG 0.119115 MAX 0.164744 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: TIME 6359.57 LOAD: AVG 0.119115 MAX 0.164744 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6359.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6359.58 PRESSURE: 2313000 -55.8445 160.572 61.704 160.572 -134.691 -127.266 61.7034 -127.268 -143.436 GPRESSURE: 2313000 -59.327 278.32 -35.4586 17.0114 -122.08 -148.465 77.0149 -51.4492 -56.2482 PRESSAVG: 2313000 -23.6231 1.80763 7.42524 1.80764 10.5398 6.11506 7.42524 6.11502 26.4745 GPRESSAVG: 2313000 -23.3766 2.06602 7.19042 1.71996 10.4407 5.86765 7.56995 5.93442 26.2843 TIMING: 2313000 CPU: 6357.88, 0.00260786/step Wall: 6357.88, 0.00260786/step, 1.94648 hours remaining, 208.859375 MB of memory in use. ENERGY: 2313000 596.5874 1831.6143 1727.8507 108.0703 -212526.9370 18196.9454 0.0000 0.0000 34405.0934 -155660.7755 298.3788 -190065.8689 -155573.0578 298.3102 -111.3238 -79.2182 562538.8968 4.4637 4.4495 PRESSURE: 2314000 16.842 9.22264 82.7466 9.22244 -42.9535 128.408 82.7461 128.407 -179.487 GPRESSURE: 2314000 61.697 103.986 86.7284 -59.0936 8.46453 10.2758 16.7941 189.127 -168.706 PRESSAVG: 2314000 19.6059 -8.10191 13.4224 -8.10188 23.0946 18.5107 13.4224 18.5106 -55.7384 GPRESSAVG: 2314000 19.4099 -7.88235 13.6947 -8.39504 23.3469 18.1464 13.6292 18.7317 -55.5055 TIMING: 2314000 CPU: 6360.46, 0.00258125/step Wall: 6360.46, 0.00258125/step, 1.9259 hours remaining, 208.859375 MB of memory in use. ENERGY: 2314000 551.9038 1761.7426 1764.9470 116.6346 -212332.7096 18269.1491 0.0000 0.0000 34382.1237 -155486.2087 298.1796 -189868.3325 -155389.8349 298.7427 -68.5328 -32.8483 561870.2314 -4.3460 -4.2496 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2315000 WRITING COORDINATES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2315000 -163.101 -130.702 -137.25 -130.702 -118.927 51.4986 -137.25 51.4978 -67.5229 GPRESSURE: 2315000 -114.225 -126.737 -144.247 -126.111 -53.5656 43.5909 -187.392 61.5078 -72.9641 PRESSAVG: 2315000 16.8129 -13.3075 0.902896 -13.3076 -47.0927 30.7904 0.902908 30.7904 16.3491 GPRESSAVG: 2315000 17.1249 -13.3553 1.0842 -13.1543 -47.5153 30.9894 0.0433806 30.8424 16.6398 TIMING: 2315000 CPU: 6363.08, 0.00261708/step Wall: 6363.08, 0.00261708/step, 1.95191 hours remaining, 208.859375 MB of memory in use. ENERGY: 2315000 618.5440 1835.1936 1710.8194 104.7269 -212160.2162 18077.7020 0.0000 0.0000 34241.5575 -155571.6727 296.9605 -189813.2302 -155481.8997 298.1560 -116.5169 -80.2518 561287.4366 -4.6436 -4.5836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2315000 PRESSURE: 2316000 128.568 169.989 74.8483 169.989 -28.6052 10.4739 74.8483 10.4755 -247.148 GPRESSURE: 2316000 150.466 181.7 107.833 69.5691 -20.7156 -3.8191 112.665 -7.48885 -178.707 PRESSAVG: 2316000 -11.8419 9.85255 15.4077 9.85257 21.5443 -9.56136 15.4076 -9.56141 14.5085 GPRESSAVG: 2316000 -11.7034 9.77179 15.2389 10.4485 21.9881 -8.87596 15.6963 -10.3255 14.0589 TIMING: 2316000 CPU: 6365.66, 0.00257985/step Wall: 6365.66, 0.00257985/step, 1.92342 hours remaining, 208.859375 MB of memory in use. ENERGY: 2316000 618.9661 1784.3488 1732.7587 101.4179 -212483.5163 18106.8523 0.0000 0.0000 34611.1480 -155528.0246 300.1658 -190139.1726 -155433.2023 299.1271 -49.0616 -16.3189 559420.8333 8.0703 8.1146 LDB: ============= START OF LOAD BALANCING ============== 6369.69 LDB: ============== END OF LOAD BALANCING =============== 6369.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6369.69 LDB: ============= START OF LOAD BALANCING ============== 6369.95 LDB: Largest compute 5842 load 0.023518 is 19.8% of average load 0.119055 LDB: Average compute 0.001359 is 1.1% of average load 0.119055 LDB: TIME 6369.96 LOAD: AVG 0.119055 MAX 0.163075 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.867 MB LDB: TIME 6369.96 LOAD: AVG 0.119055 MAX 0.163075 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: TIME 6369.96 LOAD: AVG 0.119055 MAX 0.163075 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.867 MB LDB: ============== END OF LOAD BALANCING =============== 6369.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6369.96 PRESSURE: 2317000 -249.554 -24.8797 -90.7331 -24.8798 -128.569 72.2233 -90.7342 72.2235 -29.9458 GPRESSURE: 2317000 -209.196 -12.2737 -91.6774 77.7563 -134.387 129.047 -112.372 -70.8559 36.8209 PRESSAVG: 2317000 -14.0708 8.24647 -9.93152 8.24653 25.7237 1.89147 -9.93153 1.89146 -14.1666 GPRESSAVG: 2317000 -14.2822 7.8914 -10.1371 7.96238 25.5261 1.87036 -9.46346 2.03585 -13.8155 TIMING: 2317000 CPU: 6368.27, 0.00260652/step Wall: 6368.27, 0.00260652/step, 1.94258 hours remaining, 207.894531 MB of memory in use. ENERGY: 2317000 626.7731 1769.8277 1740.9093 99.3994 -212290.4680 18138.9763 0.0000 0.0000 34009.2291 -155905.3532 294.9457 -189914.5823 -155825.0075 297.7815 -136.0229 -102.2542 561552.4111 -0.8379 -0.8572 PRESSURE: 2318000 -127.943 81.8124 -116.704 81.8134 -2.57999 42.5507 -116.704 42.5521 -128.998 GPRESSURE: 2318000 -103.186 72.9195 -129.001 100.866 61.5404 115.96 -170.328 36.5754 -113.208 PRESSAVG: 2318000 0.797786 -13.8178 -16.9567 -13.8178 -16.2548 -19.2726 -16.9567 -19.2726 17.0536 GPRESSAVG: 2318000 1.02446 -13.6711 -16.6953 -13.852 -16.2646 -19.3293 -17.3664 -19.0693 16.9238 TIMING: 2318000 CPU: 6370.86, 0.00258983/step Wall: 6370.86, 0.00258983/step, 1.92942 hours remaining, 207.894531 MB of memory in use. ENERGY: 2318000 629.3166 1755.6395 1732.6982 107.8546 -212238.0120 18151.9633 0.0000 0.0000 34458.3033 -155402.2365 298.8403 -189860.5398 -155309.2989 298.6131 -86.5068 -51.6179 561952.8438 0.5322 0.5612 PRESSURE: 2319000 -51.2044 -64.1263 -58.5395 -64.1272 -206.943 51.8356 -58.5399 51.8363 -36.3829 GPRESSURE: 2319000 18.7491 -5.51341 -9.58626 -75.2275 -162.609 -21.5917 -93.3723 78.2345 -56.3724 PRESSAVG: 2319000 32.5005 -15.8833 12.1833 -15.8833 -25.942 9.85715 12.1833 9.85719 -11.1784 GPRESSAVG: 2319000 32.6435 -15.7327 11.9409 -15.5892 -26.0112 9.62791 12.451 9.63738 -11.3258 TIMING: 2319000 CPU: 6373.45, 0.00259687/step Wall: 6373.45, 0.00259687/step, 1.93395 hours remaining, 207.894531 MB of memory in use. ENERGY: 2319000 581.7883 1798.2635 1730.2880 116.1832 -212078.3269 17947.7648 0.0000 0.0000 34368.3627 -155535.6764 298.0603 -189904.0391 -155439.1822 298.6543 -98.1769 -66.7440 561587.3370 -1.5400 -1.5645 PRESSURE: 2320000 129.946 -20.9279 29.7233 -20.9273 -172.284 2.86635 29.7224 2.86592 54.3524 GPRESSURE: 2320000 136.701 60.0649 -53.9977 -100.076 -115.68 -8.45235 73.4323 -21.5215 99.3439 PRESSAVG: 2320000 35.2358 -7.67839 2.43253 -7.67833 5.56079 -16.623 2.43251 -16.6231 -26.4106 GPRESSAVG: 2320000 35.0371 -8.08721 1.89828 -7.77981 5.52386 -16.4847 2.3338 -16.8628 -26.1666 TIMING: 2320000 CPU: 6376.05, 0.00259349/step Wall: 6376.05, 0.00259349/step, 1.93071 hours remaining, 207.894531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2320000 579.7994 1717.8020 1702.5087 107.9514 -212294.2307 18320.5510 0.0000 0.0000 34653.1844 -155212.4339 300.5304 -189865.6183 -155119.2751 299.4621 4.0047 40.1217 562540.1999 4.7953 4.7981 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2320000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2320000 WRITING COORDINATES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6380.1 LDB: ============== END OF LOAD BALANCING =============== 6380.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6380.1 LDB: ============= START OF LOAD BALANCING ============== 6380.36 LDB: Largest compute 5842 load 0.023577 is 19.8% of average load 0.119041 LDB: Average compute 0.001354 is 1.1% of average load 0.119041 LDB: TIME 6380.37 LOAD: AVG 0.119041 MAX 0.167331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.66 MB LDB: TIME 6380.37 LOAD: AVG 0.119041 MAX 0.167331 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.863 MB LDB: TIME 6380.37 LOAD: AVG 0.119041 MAX 0.167331 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.863 MB LDB: ============== END OF LOAD BALANCING =============== 6380.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6380.37 PRESSURE: 2321000 89.7217 -9.64685 -3.55554 -9.64728 176.919 -69.1736 -3.55537 -69.1746 26.5303 GPRESSURE: 2321000 105.465 -41.6738 18.1076 -17.9944 199.067 -122.226 -9.15275 9.1363 81.4043 PRESSAVG: 2321000 5.22168 0.645317 -10.602 0.645303 -9.28857 -1.06733 -10.602 -1.0673 11.789 GPRESSAVG: 2321000 5.28643 1.02226 -10.301 0.82892 -9.17599 -1.90319 -10.4955 -0.507597 11.6336 TIMING: 2321000 CPU: 6378.68, 0.00262981/step Wall: 6378.68, 0.00262982/step, 1.95702 hours remaining, 207.835938 MB of memory in use. ENERGY: 2321000 581.1320 1777.7414 1739.2806 98.6287 -212065.7000 18405.1940 0.0000 0.0000 34494.7991 -154968.9243 299.1568 -189463.7234 -154875.3554 300.1448 97.7237 128.6453 562093.0027 2.5740 2.5813 PRESSURE: 2322000 -213.362 95.9788 -34.5891 95.9788 -271.711 -7.12405 -34.5891 -7.12335 -51.3773 GPRESSURE: 2322000 -153.305 38.1085 25.3008 57.6363 -267.681 -29.4398 -69.8741 -15.1862 -16.9054 PRESSAVG: 2322000 -10.3093 -11.3875 1.73663 -11.3875 -2.25211 -0.103972 1.73668 -0.103962 11.5881 GPRESSAVG: 2322000 -10.4045 -11.6018 1.37395 -11.4519 -1.97581 0.128695 2.08666 -0.385153 11.5156 TIMING: 2322000 CPU: 6381.27, 0.00259246/step Wall: 6381.27, 0.00259246/step, 1.9285 hours remaining, 207.835938 MB of memory in use. ENERGY: 2322000 626.0061 1740.6638 1701.8630 105.9812 -212014.8320 17819.9587 0.0000 0.0000 34834.6082 -155185.7511 302.1038 -190020.3592 -155089.8220 300.3846 -178.8168 -145.9638 559979.8175 -0.3244 -0.2882 PRESSURE: 2323000 97.3622 0.426365 -78.1538 0.42612 -13.2677 -123.678 -78.1525 -123.675 -203.86 GPRESSURE: 2323000 125.234 -17.5107 -100.057 28.8517 42.1041 -94.1213 27.1003 -171.807 -199.097 PRESSAVG: 2323000 -5.62993 -15.1712 1.83369 -15.1711 -8.04113 -5.24859 1.83371 -5.24858 10.4483 GPRESSAVG: 2323000 -5.61793 -15.6182 2.34916 -15.0985 -8.38431 -5.39045 1.75274 -5.23539 10.663 TIMING: 2323000 CPU: 6383.86, 0.00259497/step Wall: 6383.86, 0.00259497/step, 1.92965 hours remaining, 207.835938 MB of memory in use. ENERGY: 2323000 615.5818 1744.9542 1709.7386 116.4598 -212435.0696 18300.6472 0.0000 0.0000 34267.0666 -155680.6214 297.1818 -189947.6879 -155583.6292 298.6311 -39.9217 -10.5863 561846.2445 -1.0743 -1.1131 PRESSURE: 2324000 -168.235 23.2309 204.459 23.2316 -246.374 94.2584 204.459 94.2584 -107.702 GPRESSURE: 2324000 -118.735 -51.8136 171.283 77.1861 -179.472 53.913 201.102 113.024 -118.188 PRESSAVG: 2324000 -19.8255 -16.4859 -10.1223 -16.4859 22.5891 -10.4137 -10.1224 -10.4137 13.2151 GPRESSAVG: 2324000 -19.5992 -16.4276 -10.3772 -16.3608 22.7601 -10.408 -10.3296 -10.1201 12.9828 TIMING: 2324000 CPU: 6386.47, 0.0026054/step Wall: 6386.47, 0.0026054/step, 1.93668 hours remaining, 207.835938 MB of memory in use. ENERGY: 2324000 583.9007 1753.3757 1718.6911 97.6352 -211651.7152 17870.9804 0.0000 0.0000 34371.2512 -155255.8809 298.0853 -189627.1320 -155161.5221 298.9154 -174.1038 -138.7984 562175.3020 5.3262 5.3812 LDB: ============= START OF LOAD BALANCING ============== 6390.5 LDB: ============== END OF LOAD BALANCING =============== 6390.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6390.5 LDB: ============= START OF LOAD BALANCING ============== 6390.76 LDB: Largest compute 5842 load 0.023399 is 19.7% of average load 0.119046 LDB: Average compute 0.001360 is 1.1% of average load 0.119046 LDB: TIME 6390.77 LOAD: AVG 0.119046 MAX 0.165057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 6390.77 LOAD: AVG 0.119046 MAX 0.165057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: TIME 6390.77 LOAD: AVG 0.119046 MAX 0.165057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: ============== END OF LOAD BALANCING =============== 6390.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6390.77 PRESSURE: 2325000 12.1366 -323.636 -16.3361 -323.637 171.796 -67.9741 -16.3367 -67.9748 224.361 GPRESSURE: 2325000 85.0546 -308.529 -9.61243 -313.71 151.585 -50.8799 1.83081 -95.874 261.465 PRESSAVG: 2325000 8.77735 -29.2164 2.67818 -29.2164 -4.61418 -19.6141 2.67821 -19.6141 3.51644 GPRESSAVG: 2325000 8.66372 -29.2683 2.561 -29.3336 -4.62361 -19.1624 2.73783 -19.8464 3.72117 TIMING: 2325000 CPU: 6389.07, 0.00259948/step Wall: 6389.07, 0.00259948/step, 1.93156 hours remaining, 207.945312 MB of memory in use. ENERGY: 2325000 633.3795 1842.1705 1712.9427 117.8763 -212568.7140 18353.2914 0.0000 0.0000 34512.6386 -155396.4150 299.3115 -189909.0535 -155312.0227 299.8341 136.0978 166.0347 560368.6534 2.5599 2.5871 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2325000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2325000 WRITING COORDINATES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2326000 -3.64548 -63.5098 -58.5781 -63.5097 43.2836 30.1909 -58.5792 30.1908 -423.746 GPRESSURE: 2326000 76.46 -162.553 -64.3163 -49.5503 -14.952 -31.6391 -71.0489 104.772 -355.881 PRESSAVG: 2326000 -6.83468 -26.2893 2.60411 -26.2893 31.6725 -2.98035 2.6041 -2.98034 -14.4993 GPRESSAVG: 2326000 -6.89909 -26.1792 3.1573 -26.373 31.6569 -3.51929 1.7896 -2.97621 -14.4988 TIMING: 2326000 CPU: 6391.86, 0.00279317/step Wall: 6391.86, 0.00279317/step, 2.07471 hours remaining, 207.945312 MB of memory in use. ENERGY: 2326000 597.7763 1787.5653 1741.8592 107.0341 -212463.7878 18250.7874 0.0000 0.0000 34506.9333 -155471.8322 299.2620 -189978.7656 -155379.8782 299.2730 -128.0358 -98.1244 562792.8676 3.4462 3.4197 PRESSURE: 2327000 45.3773 166.656 -95.9716 166.655 32.9319 118.607 -95.9715 118.606 -111.756 GPRESSURE: 2327000 58.3596 131.913 -84.4669 163.276 54.9953 78.2408 -159.576 -14.2529 -55.4913 PRESSAVG: 2327000 13.1139 -22.0534 1.63707 -22.0534 -20.2928 10.921 1.6371 10.921 16.917 GPRESSAVG: 2327000 13.0584 -21.8307 1.2749 -22.225 -20.1771 10.8308 1.94741 10.5448 16.9733 TIMING: 2327000 CPU: 6394.43, 0.00257253/step Wall: 6394.43, 0.00257253/step, 1.9101 hours remaining, 207.945312 MB of memory in use. ENERGY: 2327000 587.4862 1774.1035 1783.1433 102.5321 -212154.7416 18156.0940 0.0000 0.0000 34608.0455 -155143.3370 300.1389 -189751.3825 -155047.0412 299.2382 -11.1488 19.2879 560727.8998 3.2460 3.2849 PRESSURE: 2328000 -3.01658 -96.5456 -113.058 -96.5464 -7.04259 -31.903 -113.058 -31.9019 21.6979 GPRESSURE: 2328000 -44.6688 -84.5536 -114.976 -69.3806 66.2517 -70.006 -57.1483 -43.8615 90.5311 PRESSAVG: 2328000 -10.3997 -21.0839 -17.1884 -21.0839 19.2191 13.9803 -17.1884 13.9803 -3.15737 GPRESSAVG: 2328000 -10.4395 -21.0533 -17.4046 -20.7829 19.2782 14.035 -17.1607 13.8598 -3.45961 TIMING: 2328000 CPU: 6397, 0.00256986/step Wall: 6397, 0.00256986/step, 1.90741 hours remaining, 207.945312 MB of memory in use. ENERGY: 2328000 570.7723 1787.7085 1733.6157 95.7961 -212678.5345 18225.5026 0.0000 0.0000 34628.2221 -155636.9173 300.3139 -190265.1394 -155545.9673 299.0443 3.8796 37.3713 559869.1862 1.8873 1.7930 LDB: ============= START OF LOAD BALANCING ============== 6401.03 LDB: ============== END OF LOAD BALANCING =============== 6401.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6401.03 LDB: ============= START OF LOAD BALANCING ============== 6401.29 LDB: Largest compute 5842 load 0.021159 is 17.8% of average load 0.118984 LDB: Average compute 0.001350 is 1.1% of average load 0.118984 LDB: TIME 6401.29 LOAD: AVG 0.118984 MAX 0.170565 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.238 MB LDB: TIME 6401.3 LOAD: AVG 0.118984 MAX 0.170565 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: TIME 6401.3 LOAD: AVG 0.118984 MAX 0.170565 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.238 MB LDB: ============== END OF LOAD BALANCING =============== 6401.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6401.3 PRESSURE: 2329000 -267.549 -81.9559 -227.226 -81.955 -289.195 -2.18277 -227.225 -2.18239 -99.034 GPRESSURE: 2329000 -255.735 28.37 -181.321 -123.749 -249.887 32.4567 -269.461 62.9927 -51.6184 PRESSAVG: 2329000 -5.15113 -5.5409 -25.0642 -5.54095 25.4084 12.3169 -25.0642 12.317 -23.219 GPRESSAVG: 2329000 -4.99199 -5.77557 -25.2295 -5.81669 25.3772 12.1486 -24.8897 12.1831 -23.5741 TIMING: 2329000 CPU: 6399.59, 0.00258426/step Wall: 6399.59, 0.00258426/step, 1.91737 hours remaining, 209.117188 MB of memory in use. ENERGY: 2329000 606.7760 1818.4661 1746.2020 113.9520 -212291.7674 17911.5937 0.0000 0.0000 34377.7498 -155717.0277 298.1417 -190094.7775 -155618.2059 298.7504 -218.5927 -185.7470 560988.0220 -0.9873 -1.0630 PRESSURE: 2330000 -110.753 101.249 -180.113 101.249 -66.9626 -59.5513 -180.114 -59.5504 -217.638 GPRESSURE: 2330000 -42.4318 10.0224 -223.698 123.786 -89.6117 63.9515 -133.976 -58.7759 -165.996 PRESSAVG: 2330000 5.63117 43.2572 -10.5762 43.2572 -9.81677 -3.31878 -10.5762 -3.31876 9.27715 GPRESSAVG: 2330000 5.40132 43.0795 -10.9592 43.4464 -9.90791 -2.93606 -10.4552 -3.09599 9.63985 TIMING: 2330000 CPU: 6402.17, 0.00258202/step Wall: 6402.17, 0.00258202/step, 1.915 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: 2330000 594.2727 1777.4918 1727.7113 97.5437 -212788.7436 18204.1921 0.0000 0.0000 34506.8942 -155880.6379 299.2617 -190387.5321 -155787.1441 297.5635 -131.7844 -99.3464 561058.6996 1.6972 1.7111 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 -34.6233 -54.1024 -107.843 -54.1019 -168.108 -32.1549 -107.842 -32.1546 -51.654 GPRESSURE: 2331000 -41.8699 -49.4761 -67.0163 -58.3807 -142.516 -48.8844 -184.965 -126.288 11.6242 PRESSAVG: 2331000 6.7094 26.0376 -19.6171 26.0376 -26.0551 -52.2789 -19.6171 -52.279 16.7034 GPRESSAVG: 2331000 6.76019 25.8947 -19.0644 26.1345 -26.2425 -52.0493 -20.0528 -52.5095 16.8546 TIMING: 2331000 CPU: 6404.9, 0.00272537/step Wall: 6404.9, 0.00272537/step, 2.02056 hours remaining, 209.445312 MB of memory in use. ENERGY: 2331000 656.3984 1798.1449 1733.2118 113.8836 -212502.3563 18169.6334 0.0000 0.0000 34505.9899 -155525.0944 299.2538 -190031.0843 -155426.5604 298.6343 -84.7952 -57.5873 560362.7120 -0.8808 -0.8759 PRESSURE: 2332000 -239.74 126.338 -1.57799 126.337 -135.428 24.3907 -1.57862 24.393 143.111 GPRESSURE: 2332000 -174.441 115.132 62.0293 147.766 -94.7635 111.546 -73.5765 -13.9697 146.827 PRESSAVG: 2332000 -8.68886 -11.6505 -6.18906 -11.6505 10.3653 18.5363 -6.18905 18.5364 -3.06301 GPRESSAVG: 2332000 -8.40204 -11.5934 -6.16493 -11.6926 10.3319 18.1648 -6.18799 18.5521 -3.25218 TIMING: 2332000 CPU: 6407.48, 0.00258074/step Wall: 6407.48, 0.00258074/step, 1.91261 hours remaining, 209.445312 MB of memory in use. ENERGY: 2332000 649.3675 1821.4120 1732.9035 118.3992 -212362.0920 18055.8864 0.0000 0.0000 34431.9389 -155552.1844 298.6116 -189984.1233 -155454.1253 299.0544 -77.3523 -40.7926 560701.7500 -0.4622 -0.4408 LDB: ============= START OF LOAD BALANCING ============== 6411.51 LDB: ============== END OF LOAD BALANCING =============== 6411.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6411.51 LDB: ============= START OF LOAD BALANCING ============== 6411.77 LDB: Largest compute 5842 load 0.020765 is 17.4% of average load 0.119088 LDB: Average compute 0.001351 is 1.1% of average load 0.119088 LDB: TIME 6411.77 LOAD: AVG 0.119088 MAX 0.171942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.172 MB LDB: TIME 6411.77 LOAD: AVG 0.119088 MAX 0.171942 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: TIME 6411.77 LOAD: AVG 0.119088 MAX 0.171942 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6411.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6411.78 PRESSURE: 2333000 37.3431 -36.4472 -86.2109 -36.4472 -196.426 -21.5506 -86.2104 -21.5514 -54.596 GPRESSURE: 2333000 46.7434 2.29737 -106.002 -21.4863 -184.518 -12.7091 -151.231 -70.9942 29.6784 PRESSAVG: 2333000 20.7884 -15.7757 -30.519 -15.7757 -17.9163 -0.258244 -30.5191 -0.258208 -4.88221 GPRESSAVG: 2333000 20.5646 -15.7138 -30.7974 -16.0683 -17.9206 -0.247494 -30.5512 -0.628637 -4.75217 TIMING: 2333000 CPU: 6410.07, 0.00259079/step Wall: 6410.07, 0.00259079/step, 1.91934 hours remaining, 210.207031 MB of memory in use. ENERGY: 2333000 609.7325 1768.0153 1717.1656 109.9043 -212231.9709 18098.4460 0.0000 0.0000 34246.5842 -155682.1230 297.0041 -189928.7072 -155590.2000 298.7717 -71.2264 -36.0321 560677.4269 -0.6700 -0.7027 PRESSURE: 2334000 -38.899 -8.81494 82.0523 -8.81489 -9.59396 56.2806 82.0527 56.2802 134.955 GPRESSURE: 2334000 29.0362 27.0254 100.206 -55.9551 -5.12003 75.3761 -0.766525 76.453 169.614 PRESSAVG: 2334000 -2.33125 -19.8757 12.6251 -19.8757 -10.0271 26.0174 12.6251 26.0174 18.1818 GPRESSAVG: 2334000 -2.26792 -19.6364 12.3665 -20.1233 -9.84899 26.0695 12.9693 26.2726 18.0365 TIMING: 2334000 CPU: 6412.64, 0.00256977/step Wall: 6412.64, 0.00256977/step, 1.90306 hours remaining, 210.207031 MB of memory in use. ENERGY: 2334000 598.0655 1785.6974 1729.5767 101.8393 -212740.5563 18364.0342 0.0000 0.0000 34737.3895 -155423.9536 301.2607 -190161.3431 -155326.6725 298.6854 28.8208 64.5100 561285.6404 1.9411 1.9732 PRESSURE: 2335000 93.1729 35.1197 134.322 35.1188 -343.729 61.5723 134.321 61.572 21.8829 GPRESSURE: 2335000 157.481 21.1337 149.815 -93.8641 -311.486 -11.7077 175.512 38.0847 28.0945 PRESSAVG: 2335000 -25.4451 15.8051 -8.04837 15.8051 -4.48965 -14.2819 -8.04838 -14.2819 29.5187 GPRESSAVG: 2335000 -25.304 15.8475 -8.17117 15.8664 -4.67438 -14.4186 -7.66271 -13.8656 29.3248 TIMING: 2335000 CPU: 6415.22, 0.00258581/step Wall: 6415.22, 0.00258581/step, 1.91422 hours remaining, 210.207031 MB of memory in use. ENERGY: 2335000 580.5619 1799.3194 1749.4125 98.5021 -212407.7196 18190.8583 0.0000 0.0000 34578.9877 -155410.0778 299.8869 -189989.0655 -155316.3552 299.3068 -76.2243 -41.9703 562799.2366 -0.1387 -0.2178 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 -32.2881 -64.5343 108.092 -64.5344 -142.2 93.6777 108.092 93.6771 -14.9975 GPRESSURE: 2336000 -69.949 -33.4702 20.0214 -92.6263 -74.1243 80.2043 155.442 93.5701 47.742 PRESSAVG: 2336000 15.7552 5.59916 -10.498 5.59914 3.34592 15.0191 -10.4981 15.0191 -8.73337 GPRESSAVG: 2336000 15.5976 5.5248 -10.1053 5.90977 3.44915 15.2343 -11.1158 14.8414 -8.59866 TIMING: 2336000 CPU: 6417.84, 0.00261249/step Wall: 6417.84, 0.00261249/step, 1.93325 hours remaining, 210.207031 MB of memory in use. ENERGY: 2336000 592.1754 1820.7930 1740.7047 97.6658 -212418.8191 18298.0649 0.0000 0.0000 34415.4451 -155453.9703 298.4686 -189869.4154 -155357.8668 298.8803 -63.1619 -32.1104 562304.1186 3.4559 3.4827 LDB: ============= START OF LOAD BALANCING ============== 6421.86 LDB: ============== END OF LOAD BALANCING =============== 6421.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6421.87 LDB: ============= START OF LOAD BALANCING ============== 6422.12 LDB: Largest compute 5844 load 0.021143 is 17.8% of average load 0.119050 LDB: Average compute 0.001351 is 1.1% of average load 0.119050 LDB: TIME 6422.13 LOAD: AVG 0.11905 MAX 0.16804 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.137 MB LDB: TIME 6422.13 LOAD: AVG 0.11905 MAX 0.16804 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: TIME 6422.13 LOAD: AVG 0.11905 MAX 0.16804 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6422.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6422.13 PRESSURE: 2337000 7.77665 121.881 -82.8649 121.881 -169.092 28.4243 -82.8649 28.4248 -74.7718 GPRESSURE: 2337000 50.5634 159.578 -11.0305 62.0191 -200.341 61.7543 -86.9771 -2.06338 8.312 PRESSAVG: 2337000 -20.8239 -24.5326 37.8493 -24.5326 -0.606196 -4.24366 37.8493 -4.2436 39.9071 GPRESSAVG: 2337000 -20.9074 -24.5153 37.5911 -24.7422 -0.293141 -4.18894 38.2043 -4.7852 39.6609 TIMING: 2337000 CPU: 6420.43, 0.00259074/step Wall: 6420.43, 0.00259074/step, 1.91643 hours remaining, 207.835938 MB of memory in use. ENERGY: 2337000 622.0769 1781.0545 1748.4292 108.8948 -212007.8386 18149.5203 0.0000 0.0000 34395.7382 -155202.1248 298.2977 -189597.8630 -155105.6685 298.7831 -78.6958 -47.1552 563995.5087 6.1590 6.1534 PRESSURE: 2338000 287.395 202.808 -107.047 202.807 199.353 -83.6575 -107.047 -83.6564 104.301 GPRESSURE: 2338000 344.815 172.094 -124.208 192.097 250.437 -85.5116 -78.5281 -128.82 94.2988 PRESSAVG: 2338000 4.15469 4.39915 3.65569 4.39918 10.4837 12.7261 3.65565 12.7262 7.31394 GPRESSAVG: 2338000 4.2788 4.45268 3.89763 4.40729 10.5979 12.3839 3.51672 13.1507 7.15918 TIMING: 2338000 CPU: 6423, 0.00257686/step Wall: 6423, 0.00257686/step, 1.90544 hours remaining, 208.039062 MB of memory in use. ENERGY: 2338000 586.7503 1725.1745 1748.3282 103.3726 -212263.9971 18439.1117 0.0000 0.0000 34491.8731 -155169.3868 299.1314 -189661.2598 -155077.0676 299.9216 197.0163 229.8505 560465.8952 7.3174 7.3453 PRESSURE: 2339000 334.323 -183.505 -25.2528 -183.505 -97.4816 -28.8889 -25.2536 -28.8883 -33.045 GPRESSURE: 2339000 348.418 -239.302 -11.4069 -154.333 -63.9661 -65.3904 -38.2792 43.151 16.8295 PRESSAVG: 2339000 6.19867 -27.44 2.42095 -27.44 -25.5036 -11.8835 2.42099 -11.8836 19.0394 GPRESSAVG: 2339000 6.02111 -27.5813 2.09997 -27.6162 -25.6584 -12.0642 2.44467 -11.5158 19.1993 TIMING: 2339000 CPU: 6425.58, 0.00257745/step Wall: 6425.58, 0.00257745/step, 1.90516 hours remaining, 208.039062 MB of memory in use. ENERGY: 2339000 602.2343 1730.5690 1723.5119 102.4996 -212373.3070 18383.4537 0.0000 0.0000 34565.4304 -155265.6082 299.7693 -189831.0386 -155172.8835 299.5496 67.9323 100.4272 562272.7953 -0.0885 -0.1460 PRESSURE: 2340000 325.039 195.894 -41.1875 195.894 -126.788 10.5934 -41.1876 10.5934 0.149349 GPRESSURE: 2340000 360.563 317.428 -58.8527 141.86 -83.898 -1.59492 -73.0431 -15.3228 32.7729 PRESSAVG: 2340000 18.2983 2.22483 19.6228 2.22482 -10.3745 -1.85157 19.6227 -1.85157 -22.2931 GPRESSAVG: 2340000 18.16 2.22975 20.0047 2.44682 -10.4849 -1.59304 19.7002 -2.21135 -22.0195 TIMING: 2340000 CPU: 6428.17, 0.00259082/step Wall: 6428.17, 0.00259082/step, 1.91433 hours remaining, 208.039062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2340000 596.6797 1804.7755 1738.9708 98.5151 -212117.1560 18292.3118 0.0000 0.0000 34769.9280 -154815.9750 301.5428 -189585.9030 -154720.5599 299.9555 66.1334 103.1459 561024.1226 -4.7898 -4.7815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2340000 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 LDB: ============= START OF LOAD BALANCING ============== 6432.96 LDB: ============== END OF LOAD BALANCING =============== 6432.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6432.96 LDB: ============= START OF LOAD BALANCING ============== 6433.22 LDB: Largest compute 5842 load 0.021439 is 18.0% of average load 0.119049 LDB: Average compute 0.001350 is 1.1% of average load 0.119049 LDB: TIME 6433.23 LOAD: AVG 0.119049 MAX 0.165064 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.266 MB LDB: TIME 6433.23 LOAD: AVG 0.119049 MAX 0.165064 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.34 MB LDB: TIME 6433.23 LOAD: AVG 0.119049 MAX 0.165064 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.34 MB LDB: ============== END OF LOAD BALANCING =============== 6433.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6433.23 PRESSURE: 2341000 159.467 2.94948 83.6167 2.94863 -194.808 65.5996 83.6169 65.6 67.6023 GPRESSURE: 2341000 226.174 57.2063 86.5228 -56.2058 -155.257 153.076 130.205 96.7553 56.1939 PRESSAVG: 2341000 17.1061 20.4149 -22.2934 20.4149 -9.3917 -15.6692 -22.2934 -15.6693 -8.42387 GPRESSAVG: 2341000 17.2629 20.1254 -22.8466 20.1537 -9.32389 -15.4503 -22.1282 -15.9305 -8.69042 TIMING: 2341000 CPU: 6431.53, 0.00335388/step Wall: 6431.53, 0.00335388/step, 2.47721 hours remaining, 209.687500 MB of memory in use. ENERGY: 2341000 629.0578 1782.3773 1759.3336 106.4324 -212476.6583 18482.1147 0.0000 0.0000 34572.2288 -155145.1138 299.8283 -189717.3426 -155052.4680 299.8445 10.7540 42.3702 562145.4720 -0.2365 -0.2505 PRESSURE: 2342000 122.678 11.7087 -110.406 11.708 147.131 222.429 -110.406 222.429 64.5534 GPRESSURE: 2342000 236.5 35.1344 -123.808 -78.1926 172.666 269.41 -164.028 243.373 19.9135 PRESSAVG: 2342000 30.5031 -21.4296 8.59846 -21.4296 -10.8489 25.5309 8.59845 25.5309 -11.3917 GPRESSAVG: 2342000 30.5157 -21.0412 8.94618 -21.3774 -10.9212 25.7749 8.38576 25.7848 -11.6002 TIMING: 2342000 CPU: 6434.11, 0.00258604/step Wall: 6434.11, 0.00258604/step, 1.90936 hours remaining, 209.890625 MB of memory in use. ENERGY: 2342000 585.8715 1807.7118 1738.7822 89.3399 -212613.0930 18472.5652 0.0000 0.0000 34770.6665 -155148.1559 301.5493 -189918.8224 -155053.5036 299.4176 111.4544 143.0264 562079.0106 2.7542 2.6648 PRESSURE: 2343000 -140.939 -118.22 82.1022 -118.221 162.557 46.0755 82.1023 46.0757 -53.9663 GPRESSURE: 2343000 -96.3434 -98.1472 110.803 -150.267 165.54 36.88 -7.0204 29.1843 1.986 PRESSAVG: 2343000 33.5473 -32.9033 7.56242 -32.9033 -10.7922 -6.57143 7.5624 -6.57144 5.18234 GPRESSAVG: 2343000 33.3872 -32.8619 7.77905 -32.6539 -10.8118 -6.73382 7.30624 -6.57996 5.29704 TIMING: 2343000 CPU: 6436.71, 0.00259679/step Wall: 6436.71, 0.00259679/step, 1.91658 hours remaining, 209.890625 MB of memory in use. ENERGY: 2343000 576.0922 1771.5094 1754.0036 103.6673 -212504.1038 18303.2100 0.0000 0.0000 34497.7340 -155497.8873 299.1822 -189995.6213 -155404.8603 299.3556 -10.7826 23.7274 560983.1366 9.3125 9.2908 PRESSURE: 2344000 -58.1942 6.13764 48.6832 6.1374 -90.3868 -98.4322 48.6848 -98.4337 -115.048 GPRESSURE: 2344000 -41.3145 4.19005 91.5025 83.285 -14.0235 -137.959 27.2074 -123.785 -108.717 PRESSAVG: 2344000 16.0726 -34.4176 -1.04107 -34.4176 0.0143885 12.4759 -1.04106 12.4758 -23.5544 GPRESSAVG: 2344000 16.2633 -33.9711 -1.43582 -34.5362 -0.155722 12.9223 -0.548347 12.301 -23.6803 TIMING: 2344000 CPU: 6439.29, 0.00258054/step Wall: 6439.29, 0.00258054/step, 1.90386 hours remaining, 209.890625 MB of memory in use. ENERGY: 2344000 593.4055 1726.0377 1759.2474 97.7477 -212575.7576 18221.6240 0.0000 0.0000 34367.5738 -155810.1216 298.0534 -190177.6953 -155713.7572 298.1569 -87.8764 -54.6850 562904.1632 -2.4891 -2.5242 LDB: ============= START OF LOAD BALANCING ============== 6443.32 LDB: ============== END OF LOAD BALANCING =============== 6443.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6443.32 LDB: ============= START OF LOAD BALANCING ============== 6443.57 LDB: Largest compute 5842 load 0.021452 is 18.0% of average load 0.119029 LDB: Average compute 0.001351 is 1.1% of average load 0.119029 LDB: TIME 6443.58 LOAD: AVG 0.119029 MAX 0.16586 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.324 MB LDB: TIME 6443.58 LOAD: AVG 0.119029 MAX 0.16586 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: TIME 6443.58 LOAD: AVG 0.119029 MAX 0.16586 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.324 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6443.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6443.58 PRESSURE: 2345000 61.3863 -131.08 69.3849 -131.081 -77.7247 -91.1993 69.3835 -91.1988 -74.4541 GPRESSURE: 2345000 66.5871 -99.7529 83.7122 -71.3549 -20.6315 -64.6132 -14.4024 -172.009 -28.9418 PRESSAVG: 2345000 -2.97401 3.34442 1.31035 3.3444 -2.97951 -2.18622 1.31033 -2.1862 16.9384 GPRESSAVG: 2345000 -3.3305 2.6799 1.35351 3.26119 -2.31524 -2.65756 0.753168 -1.84367 16.9268 TIMING: 2345000 CPU: 6441.88, 0.00258933/step Wall: 6441.88, 0.00258933/step, 1.90963 hours remaining, 208.347656 MB of memory in use. ENERGY: 2345000 568.0930 1736.7473 1731.7432 115.0644 -212534.4258 18191.5526 0.0000 0.0000 34319.4451 -155871.7802 297.6360 -190191.2253 -155777.6358 298.1069 -30.2642 5.6712 560778.6475 3.6616 3.7604 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 71.6651 -58.1959 174.558 -58.1954 245.983 104.205 174.557 104.205 6.21871 GPRESSURE: 2346000 114.414 -57.5399 116.841 -48.8481 250.385 46.4728 203.204 102.744 64.5247 PRESSAVG: 2346000 -2.98062 -13.4476 9.48921 -13.4475 -16.6831 9.382 9.48923 9.382 0.859932 GPRESSAVG: 2346000 -2.63822 -13.0523 9.30747 -13.8343 -16.7841 9.35116 9.96037 9.59161 0.717349 TIMING: 2346000 CPU: 6444.63, 0.00274979/step Wall: 6444.63, 0.00274979/step, 2.0272 hours remaining, 208.550781 MB of memory in use. ENERGY: 2346000 605.4710 1783.8543 1739.2570 102.3910 -212594.7321 18442.2847 0.0000 0.0000 34247.9008 -155673.5734 297.0156 -189921.4742 -155580.6009 298.1580 107.9556 143.1078 562139.8864 -6.2679 -6.2350 PRESSURE: 2347000 -96.8356 -86.9549 -68.0142 -86.9561 -26.4384 -24.0806 -68.0146 -24.0802 -164.706 GPRESSURE: 2347000 -78.9599 -62.2552 -13.1575 -108.209 -36.6875 -29.9133 -87.3206 -46.4035 -76.7021 PRESSAVG: 2347000 -5.4956 28.1924 -4.84741 28.1925 43.9593 4.07833 -4.8474 4.07834 -38.8447 GPRESSAVG: 2347000 -5.49206 27.9094 -4.35079 28.6056 44.1668 4.3556 -5.12089 3.68433 -38.9228 TIMING: 2347000 CPU: 6447.2, 0.00257107/step Wall: 6447.2, 0.00257107/step, 1.89474 hours remaining, 208.550781 MB of memory in use. ENERGY: 2347000 590.5391 1822.5717 1750.6329 105.0039 -212333.8931 18263.7250 0.0000 0.0000 34628.1978 -155173.2228 300.3137 -189801.4206 -155082.1745 299.2601 -95.9934 -64.1165 563328.9687 -0.1270 -0.0827 PRESSURE: 2348000 334.455 78.3244 -353.586 78.3241 -221.128 79.5391 -353.585 79.5392 242.857 GPRESSURE: 2348000 351.048 -10.0834 -261.755 27.9096 -163.23 -52.0465 -408.922 70.4622 263.244 PRESSAVG: 2348000 -8.10923 -3.0043 -31.4082 -3.00433 -9.70524 -5.40521 -31.4082 -5.40518 12.2975 GPRESSAVG: 2348000 -7.95443 -2.85964 -31.3919 -2.84157 -10.0806 -5.84252 -31.3103 -5.50746 12.5222 TIMING: 2348000 CPU: 6449.78, 0.00258397/step Wall: 6449.78, 0.00258397/step, 1.90353 hours remaining, 208.550781 MB of memory in use. ENERGY: 2348000 603.0462 1742.5829 1731.3408 105.3711 -211985.0986 18213.4052 0.0000 0.0000 34443.1592 -155146.1932 298.7089 -189589.3524 -155044.6924 300.1078 118.7280 150.3544 561066.1065 -1.8390 -1.8376 LDB: ============= START OF LOAD BALANCING ============== 6453.82 LDB: ============== END OF LOAD BALANCING =============== 6453.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6453.82 LDB: ============= START OF LOAD BALANCING ============== 6454.08 LDB: Largest compute 5842 load 0.021362 is 17.9% of average load 0.119018 LDB: Average compute 0.001351 is 1.1% of average load 0.119018 LDB: TIME 6454.08 LOAD: AVG 0.119018 MAX 0.168866 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.836 MB LDB: TIME 6454.08 LOAD: AVG 0.119018 MAX 0.168866 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 6454.08 LOAD: AVG 0.119018 MAX 0.168866 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: ============== END OF LOAD BALANCING =============== 6454.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6454.09 PRESSURE: 2349000 -31.7839 -227.402 128.459 -227.402 50.1526 41.819 128.459 41.8194 339.404 GPRESSURE: 2349000 24.598 -277.871 77.4142 -236.446 102.937 57.2769 122.081 -14.9413 324.063 PRESSAVG: 2349000 -7.31046 -19.306 -11.3069 -19.306 -7.32122 16.4272 -11.3069 16.4272 16.8724 GPRESSAVG: 2349000 -7.29682 -19.2996 -11.8377 -19.5014 -7.5224 16.6565 -11.6595 16.2409 16.8293 TIMING: 2349000 CPU: 6452.39, 0.00260331/step Wall: 6452.39, 0.00260331/step, 1.91704 hours remaining, 211.296875 MB of memory in use. ENERGY: 2349000 560.6932 1825.6691 1750.1458 104.9897 -212835.5516 18522.2316 0.0000 0.0000 34552.8449 -155518.9773 299.6602 -190071.8222 -155416.5645 299.8109 119.2577 150.5325 561975.6765 0.7469 0.6700 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2350000 WRITING COORDINATES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2350000 -98.1718 -35.5935 25.4418 -35.5945 84.4179 -45.3875 25.4408 -45.3886 12.0266 GPRESSURE: 2350000 32.4529 -41.8276 -81.3642 -51.2427 69.6025 10.2703 92.3071 -84.9864 -9.71421 PRESSAVG: 2350000 -3.02513 9.50406 7.66633 9.50406 -11.7141 -14.8971 7.66634 -14.8971 15.065 GPRESSAVG: 2350000 -2.82727 9.03951 8.00993 9.53072 -11.4934 -14.7618 8.2939 -14.9779 14.7041 TIMING: 2350000 CPU: 6454.98, 0.00259624/step Wall: 6454.98, 0.00259624/step, 1.91112 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: 2350000 606.9163 1720.0033 1723.9517 108.1740 -212443.1761 18314.6330 0.0000 0.0000 34430.6991 -155538.7987 298.6009 -189969.4978 -155442.9815 298.6375 -0.5758 30.7804 561421.0672 0.1086 0.1278 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2350000 WRITING VELOCITIES TO RESTART FILE AT STEP 2350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2351000 -223.782 -1.49146 -79.1883 -1.49176 -51.1065 26.8732 -79.187 26.8732 -42.0262 GPRESSURE: 2351000 -212.925 1.02755 -130.17 -37.3299 61.089 31.9515 -98.2499 78.8334 -75.5176 PRESSAVG: 2351000 26.8768 -4.86457 14.3836 -4.86456 1.97328 -1.97191 14.3836 -1.97184 -20.7757 GPRESSAVG: 2351000 26.6695 -4.88268 14.4681 -4.93732 1.88228 -2.30422 14.3002 -1.52615 -20.5241 TIMING: 2351000 CPU: 6457.58, 0.00260013/step Wall: 6457.58, 0.00260013/step, 1.91326 hours remaining, 211.496094 MB of memory in use. ENERGY: 2351000 589.3486 1796.2943 1764.5928 103.3430 -212274.6541 18133.8993 0.0000 0.0000 34551.2259 -155335.9501 299.6461 -189887.1760 -155236.7420 299.1785 -105.6383 -75.7844 561032.9938 2.6915 2.6759 PRESSURE: 2352000 -78.1459 -210.77 83.2081 -210.77 -110.258 -156.058 83.2081 -156.057 43.752 GPRESSURE: 2352000 -43.869 -153.832 120.463 -235.562 -71.9913 -249.143 30.8248 -143.282 72.4199 PRESSAVG: 2352000 16.0069 -16.9704 -6.04629 -16.9703 -31.7744 7.14405 -6.04631 7.14402 2.64083 GPRESSAVG: 2352000 15.8136 -16.8096 -5.7166 -16.8921 -31.6045 7.36855 -6.25975 7.27565 2.85724 TIMING: 2352000 CPU: 6460.16, 0.00258178/step Wall: 6460.16, 0.00258178/step, 1.89904 hours remaining, 211.496094 MB of memory in use. ENERGY: 2352000 585.8143 1846.2086 1730.6579 108.2892 -212157.6712 18078.1003 0.0000 0.0000 34481.9277 -155326.6732 299.0452 -189808.6009 -155234.8852 299.1986 -48.2174 -14.4802 562372.9900 -4.3756 -4.3112 LDB: ============= START OF LOAD BALANCING ============== 6464.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6464.2 LDB: =============== DONE WITH MIGRATION ================ 6464.2 LDB: ============= START OF LOAD BALANCING ============== 6464.46 LDB: Largest compute 5842 load 0.023166 is 19.5% of average load 0.119028 LDB: Average compute 0.001352 is 1.1% of average load 0.119028 LDB: TIME 6464.46 LOAD: AVG 0.119028 MAX 0.167386 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.676 MB LDB: TIME 6464.46 LOAD: AVG 0.119028 MAX 0.167386 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.676 MB LDB: TIME 6464.46 LOAD: AVG 0.119028 MAX 0.167386 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6464.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6464.47 PRESSURE: 2353000 195.525 69.8804 52.9798 69.8815 -13.3508 -54.5507 52.9786 -54.552 142.427 GPRESSURE: 2353000 209.943 90.5588 83.9995 -51.6918 22.5399 21.7812 34.8935 -125.267 186.85 PRESSAVG: 2353000 26.6249 -10.0732 -5.53199 -10.0732 -7.12413 -18.9083 -5.53199 -18.9083 -11.6155 GPRESSAVG: 2353000 26.7481 -10.3323 -6.24594 -10.1981 -7.17394 -18.9075 -5.18139 -19.269 -11.8634 TIMING: 2353000 CPU: 6462.75, 0.00258944/step Wall: 6462.75, 0.00258944/step, 1.90396 hours remaining, 209.117188 MB of memory in use. ENERGY: 2353000 585.9719 1784.8955 1751.5129 95.2652 -212453.1683 18377.1577 0.0000 0.0000 34784.3747 -155073.9904 301.6681 -189858.3651 -154980.0303 299.8507 108.2004 139.7776 562509.4555 2.6284 2.5702 PRESSURE: 2354000 11.9158 96.0588 -165.271 96.058 3.02416 -91.9871 -165.271 -91.9859 174.14 GPRESSURE: 2354000 67.0571 135.553 -200.476 -18.0331 64.1686 -117.024 -156.755 -48.889 169.572 PRESSAVG: 2354000 7.20659 -5.27036 -32.3005 -5.27034 -26.0564 -5.031 -32.3005 -5.031 17.2757 GPRESSAVG: 2354000 7.18895 -4.85253 -32.033 -5.22541 -26.177 -5.20382 -32.3752 -4.40959 17.2464 TIMING: 2354000 CPU: 6465.33, 0.00257994/step Wall: 6465.33, 0.00257994/step, 1.89625 hours remaining, 209.117188 MB of memory in use. ENERGY: 2354000 571.0805 1840.2259 1745.5170 101.6787 -212254.9269 18206.5332 0.0000 0.0000 34546.6803 -155243.2112 299.6067 -189789.8915 -155155.3845 299.8275 63.0266 100.2657 561736.9777 -0.5247 -0.5806 PRESSURE: 2355000 55.8294 55.4289 -65.176 55.4303 -57.289 -20.9559 -65.1761 -20.9555 58.7151 GPRESSURE: 2355000 97.0039 112.222 -58.135 29.0874 -63.7682 -45.7163 23.8388 15.8783 119.431 PRESSAVG: 2355000 7.05177 -5.59649 4.39501 -5.59649 -30.4985 14.3865 4.39499 14.3865 8.77058 GPRESSAVG: 2355000 6.83203 -6.2126 4.52482 -5.35578 -30.4445 14.8358 3.96201 13.7508 8.88003 TIMING: 2355000 CPU: 6467.92, 0.00258939/step Wall: 6467.92, 0.00258939/step, 1.90248 hours remaining, 209.117188 MB of memory in use. ENERGY: 2355000 556.2438 1735.4268 1746.4110 89.3167 -212293.1656 18300.3122 0.0000 0.0000 34529.0643 -155336.3908 299.4540 -189865.4551 -155244.0493 299.6707 19.0852 50.8891 563445.5611 -4.8921 -4.9108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2355000 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: 2356000 -204.644 -187.894 31.5322 -187.894 -112.002 196.85 31.5318 196.852 -246.28 GPRESSURE: 2356000 -190.455 -146.287 -33.3728 -243.65 -67.3559 142.668 129.344 238.675 -198.151 PRESSAVG: 2356000 17.2182 -3.44341 19.5826 -3.4434 -20.0814 11.7302 19.5826 11.7302 4.56404 GPRESSAVG: 2356000 17.3919 -3.07355 19.105 -4.24655 -19.9671 11.2784 19.8929 12.0213 4.27329 TIMING: 2356000 CPU: 6470.62, 0.00269373/step Wall: 6470.62, 0.00269373/step, 1.9784 hours remaining, 209.246094 MB of memory in use. ENERGY: 2356000 582.3929 1764.8306 1740.7838 110.1112 -211910.1557 18004.8461 0.0000 0.0000 33997.7465 -155709.4446 294.8461 -189707.1911 -155611.6788 298.6409 -187.6419 -151.9874 562992.9302 0.5669 0.5660 LDB: ============= START OF LOAD BALANCING ============== 6474.65 LDB: ============== END OF LOAD BALANCING =============== 6474.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6474.65 LDB: ============= START OF LOAD BALANCING ============== 6474.91 LDB: Largest compute 5842 load 0.022364 is 18.8% of average load 0.119043 LDB: Average compute 0.001355 is 1.1% of average load 0.119043 LDB: TIME 6474.92 LOAD: AVG 0.119043 MAX 0.168366 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.836 MB LDB: TIME 6474.92 LOAD: AVG 0.119043 MAX 0.168366 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: TIME 6474.92 LOAD: AVG 0.119043 MAX 0.168366 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.836 MB LDB: ============== END OF LOAD BALANCING =============== 6474.92 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6474.92 PRESSURE: 2357000 -185.911 -6.86458 48.7975 -6.86526 52.2146 -111.679 48.7973 -111.679 88.6537 GPRESSURE: 2357000 -126.004 -1.08897 4.88569 -22.2252 46.9264 -161.377 94.9756 -55.3167 138.662 PRESSAVG: 2357000 -15.2126 7.70583 25.2727 7.70587 -6.50999 14.8378 25.2727 14.8377 19.4621 GPRESSAVG: 2357000 -15.6062 7.54221 25.6853 8.25253 -6.44174 15.0514 25.1321 14.9562 19.6458 TIMING: 2357000 CPU: 6473.23, 0.00261005/step Wall: 6473.23, 0.00261005/step, 1.91621 hours remaining, 209.375000 MB of memory in use. ENERGY: 2357000 610.9090 1795.6788 1764.4871 88.8404 -212685.9978 18307.2175 0.0000 0.0000 34365.7777 -155753.0874 298.0378 -190118.8651 -155666.7751 298.0837 -15.0142 19.8615 561559.5297 -0.7535 -0.8007 PRESSURE: 2358000 -95.5823 15.8097 -85.8449 15.8102 309.241 -112.037 -85.8445 -112.035 -39.6956 GPRESSURE: 2358000 -76.5816 118.467 -50.1159 55.5096 360.061 -117.064 -73.9969 -63.4891 -20.2074 PRESSAVG: 2358000 -18.5987 -10.2244 4.08169 -10.2243 60.7251 -25.206 4.0817 -25.2061 -29.0022 GPRESSAVG: 2358000 -18.4973 -9.83841 3.96413 -10.6511 60.7383 -25.1302 4.07366 -25.578 -28.872 TIMING: 2358000 CPU: 6475.83, 0.00260367/step Wall: 6475.83, 0.00260367/step, 1.9108 hours remaining, 209.375000 MB of memory in use. ENERGY: 2358000 591.1352 1793.8373 1735.9728 106.6032 -212419.6875 18228.6829 0.0000 0.0000 34583.3148 -155380.1413 299.9244 -189963.4561 -155283.7976 298.8279 57.9876 87.7573 561741.4699 4.3748 4.4563 PRESSURE: 2359000 -256.273 29.2569 17.1174 29.2558 -128.206 6.16406 17.1181 6.16444 -56.7892 GPRESSURE: 2359000 -224.931 -28.5794 -22.6676 72.0123 -83.1262 -34.3677 -7.93292 -10.357 -39.6279 PRESSAVG: 2359000 29.9244 18.9948 8.62957 18.9948 25.426 -24.2625 8.62959 -24.2625 -37.5902 GPRESSAVG: 2359000 30.0442 18.6444 8.72638 19.4342 25.4962 -24.2079 8.61798 -23.9569 -37.7923 TIMING: 2359000 CPU: 6478.43, 0.00260038/step Wall: 6478.43, 0.00260038/step, 1.90767 hours remaining, 209.375000 MB of memory in use. ENERGY: 2359000 654.8478 1795.4226 1714.3847 98.4315 -211961.5757 17985.2187 0.0000 0.0000 34711.4964 -155001.7740 301.0361 -189713.2704 -154913.6959 300.3827 -147.0894 -115.8949 562889.8546 5.9201 5.9160 PRESSURE: 2360000 -146.563 163.118 -41.2954 163.12 98.1076 -51.4922 -41.2961 -51.4928 28.6525 GPRESSURE: 2360000 -40.3131 190.64 49.9878 118.994 87.3167 9.78204 -8.68288 39.586 54.2712 PRESSAVG: 2360000 -7.87283 19.5368 -2.97254 19.5368 -5.42642 21.2845 -2.97251 21.2845 12.1608 GPRESSAVG: 2360000 -7.93254 19.3602 -3.17015 19.5827 -5.62873 21.3346 -2.78498 21.5971 12.4179 TIMING: 2360000 CPU: 6481.03, 0.0025958/step Wall: 6481.03, 0.0025958/step, 1.90359 hours remaining, 209.375000 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: 2360000 620.6890 1837.2649 1750.3753 98.9441 -212389.8247 18292.7536 0.0000 0.0000 34751.3143 -155038.4835 301.3814 -189789.7978 -154950.6095 299.9802 -6.6008 33.7583 563017.0753 -0.3795 -0.3811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2360000 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 LDB: ============= START OF LOAD BALANCING ============== 6485.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6485.1 LDB: =============== DONE WITH MIGRATION ================ 6485.1 LDB: ============= START OF LOAD BALANCING ============== 6485.36 LDB: Largest compute 5842 load 0.022097 is 18.6% of average load 0.119063 LDB: Average compute 0.001353 is 1.1% of average load 0.119063 LDB: TIME 6485.36 LOAD: AVG 0.119063 MAX 0.167541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.074 MB LDB: TIME 6485.36 LOAD: AVG 0.119063 MAX 0.167541 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: TIME 6485.36 LOAD: AVG 0.119063 MAX 0.167541 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6485.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6485.37 PRESSURE: 2361000 191.213 56.1617 -19.8474 56.1609 158.192 -26.6167 -19.8483 -26.616 -247.951 GPRESSURE: 2361000 185.132 79.6265 -20.0191 71.842 175.45 -37.9533 -153.62 -49.7251 -160.284 PRESSAVG: 2361000 -4.71347 -1.40253 -0.712408 -1.40253 -55.0544 -2.65428 -0.712388 -2.65432 47.2754 GPRESSAVG: 2361000 -4.70214 -0.808793 -0.692498 -2.00365 -55.0191 -2.78955 -0.718268 -2.7792 47.1867 TIMING: 2361000 CPU: 6483.66, 0.00263511/step Wall: 6483.66, 0.00263511/step, 1.93168 hours remaining, 208.335938 MB of memory in use. ENERGY: 2361000 588.4212 1812.0232 1724.1271 100.3085 -212348.7821 18343.3868 0.0000 0.0000 34376.2881 -155404.2272 298.1290 -189780.5153 -155309.6356 299.0835 33.8182 66.7660 564092.3196 -4.1642 -4.1782 PRESSURE: 2362000 57.2389 -84.9763 140.244 -84.9774 230.564 -39.2232 140.243 -39.2235 -8.328 GPRESSURE: 2362000 118.723 -127.761 125.295 -44.3396 205.328 5.05445 136.883 -59.5845 71.7861 PRESSAVG: 2362000 -10.2698 -27.4439 5.5106 -27.4439 -14.5553 7.69017 5.51062 7.69018 18.421 GPRESSAVG: 2362000 -10.697 -27.7647 5.59687 -26.8225 -14.4656 7.67731 5.6282 7.55575 18.7501 TIMING: 2362000 CPU: 6486.24, 0.00257453/step Wall: 6486.24, 0.00257453/step, 1.88656 hours remaining, 208.335938 MB of memory in use. ENERGY: 2362000 615.9642 1779.2954 1701.4397 89.9574 -212310.9758 18324.4960 0.0000 0.0000 34392.6280 -155407.1951 298.2707 -189799.8231 -155311.8743 298.4551 93.1583 131.9457 561531.0659 -2.1347 -2.1375 PRESSURE: 2363000 -182.354 6.32379 29.0954 6.32454 89.091 -97.1329 29.096 -97.1352 -233.095 GPRESSURE: 2363000 -139.019 42.4076 50.3375 -25.6961 171.171 -31.0835 47.5553 -83.2894 -245.578 PRESSAVG: 2363000 35.7345 23.8079 -20.4594 23.8079 -3.81305 -2.88556 -20.4594 -2.88558 -23.2483 GPRESSAVG: 2363000 36.1749 23.0858 -20.3332 24.077 -3.63932 -2.82292 -20.1421 -2.56348 -23.7523 TIMING: 2363000 CPU: 6488.81, 0.00257694/step Wall: 6488.81, 0.00257694/step, 1.88761 hours remaining, 208.335938 MB of memory in use. ENERGY: 2363000 613.0904 1793.5162 1732.3244 106.7662 -212087.2875 18038.1594 0.0000 0.0000 34561.8978 -155241.5331 299.7387 -189803.4309 -155144.7809 299.3237 -108.7861 -71.1418 562263.2753 2.8911 2.9278 PRESSURE: 2364000 104.929 -15.5567 -56.9282 -15.557 131.575 61.8075 -56.9286 61.8082 -67.8107 GPRESSURE: 2364000 127.735 -26.8356 -54.09 9.74202 204.307 11.461 21.917 104.556 -73.7966 PRESSAVG: 2364000 24.0058 -17.2465 9.54938 -17.2466 -36.334 7.30807 9.54939 7.30808 5.16503 GPRESSAVG: 2364000 23.7511 -16.5403 9.78766 -17.4773 -36.5365 7.81143 9.27694 6.84223 5.52223 TIMING: 2364000 CPU: 6491.4, 0.00258849/step Wall: 6491.4, 0.00258849/step, 1.89535 hours remaining, 208.335938 MB of memory in use. ENERGY: 2364000 591.0579 1786.7233 1736.2007 101.3610 -212069.8180 18173.9387 0.0000 0.0000 34735.8457 -154944.6907 301.2473 -189680.5364 -154847.1514 300.4698 56.2312 86.0816 562613.7141 -2.3877 -2.4211 LDB: ============= START OF LOAD BALANCING ============== 6495.43 LDB: ============== END OF LOAD BALANCING =============== 6495.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6495.44 LDB: ============= START OF LOAD BALANCING ============== 6495.69 LDB: Largest compute 5842 load 0.022184 is 18.6% of average load 0.119040 LDB: Average compute 0.001356 is 1.1% of average load 0.119040 LDB: TIME 6495.7 LOAD: AVG 0.11904 MAX 0.166472 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 6495.7 LOAD: AVG 0.11904 MAX 0.166472 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.148 MB LDB: TIME 6495.7 LOAD: AVG 0.11904 MAX 0.166472 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6495.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6495.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2365000 WRITING COORDINATES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2365000 -117.094 74.0627 -110.299 74.0622 -144.427 65.8479 -110.298 65.8481 -331.206 GPRESSURE: 2365000 -171.349 14.3253 -128.963 147.32 -46.1074 30.5554 40.3177 138.077 -267.532 PRESSAVG: 2365000 -3.40555 37.9998 -6.81797 37.9997 0.0402926 19.6653 -6.81796 19.6653 5.46033 GPRESSAVG: 2365000 -3.5032 38.2883 -6.94275 37.6287 0.214898 19.7981 -7.1946 19.6366 5.62579 TIMING: 2365000 CPU: 6494, 0.00260185/step Wall: 6494, 0.00260185/step, 1.90441 hours remaining, 209.566406 MB of memory in use. ENERGY: 2365000 677.1234 1758.9934 1700.6563 90.5090 -211575.1794 18052.2903 0.0000 0.0000 34549.3511 -154746.2558 299.6299 -189295.6070 -154651.5950 301.0510 -197.5753 -161.6628 564308.7003 0.6984 0.7792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2365000 WRITING VELOCITIES TO RESTART FILE AT STEP 2365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2366000 -107.613 48.6581 -115.462 48.6579 56.6237 -33.045 -115.462 -33.0459 141.013 GPRESSURE: 2366000 -64.9889 100.237 -8.81531 -27.7498 80.9113 29.5714 -158.484 -36.1941 165.457 PRESSAVG: 2366000 8.58476 2.68517 -40.012 2.68521 11.8945 33.1198 -40.012 33.1198 2.34671 GPRESSAVG: 2366000 8.80996 1.87253 -40.081 3.39755 11.8264 33.1713 -39.6357 33.1957 2.2665 TIMING: 2366000 CPU: 6496.58, 0.00257814/step Wall: 6496.58, 0.00257814/step, 1.88634 hours remaining, 209.566406 MB of memory in use. ENERGY: 2366000 593.5674 1726.8331 1721.2760 108.0776 -212236.8034 18284.4373 0.0000 0.0000 34770.6042 -155032.0079 301.5487 -189802.6121 -154939.0488 300.5848 30.0081 60.4597 561056.1401 7.6086 7.6343 PRESSURE: 2367000 -266.089 -88.4756 108.159 -88.4756 -543.791 -97.7233 108.159 -97.722 -348.545 GPRESSURE: 2367000 -263.072 -78.4828 80.2599 -69.8584 -494.243 -156.976 68.2634 -86.405 -297.383 PRESSAVG: 2367000 -9.3723 14.007 -24.2459 14.007 1.15168 -4.01249 -24.2459 -4.01249 -6.98789 GPRESSAVG: 2367000 -9.28578 14.7676 -24.4499 13.5994 1.09581 -4.13784 -23.996 -3.69051 -6.77509 TIMING: 2367000 CPU: 6499.16, 0.00258001/step Wall: 6499.16, 0.00258001/step, 1.88699 hours remaining, 209.566406 MB of memory in use. ENERGY: 2367000 592.9681 1773.7110 1753.7079 98.8034 -211885.5490 17763.8681 0.0000 0.0000 34355.7129 -155546.7775 297.9506 -189902.4904 -155451.2118 299.7778 -386.1414 -351.5659 562906.9351 -5.0695 -4.9884 PRESSURE: 2368000 28.9248 -67.9338 123.538 -67.9349 -50.632 67.8444 123.538 67.8464 210.477 GPRESSURE: 2368000 86.6742 -25.2926 164.396 -87.1187 -68.0585 112.645 48.7079 82.9796 277.445 PRESSAVG: 2368000 -15.6681 0.598959 -4.7751 0.598965 26.3805 -8.60251 -4.77505 -8.60251 7.99556 GPRESSAVG: 2368000 -15.556 -0.0693376 -4.20673 0.473837 26.3675 -7.97858 -5.09786 -9.25732 7.93156 TIMING: 2368000 CPU: 6501.74, 0.00257776/step Wall: 6501.74, 0.00257776/step, 1.88463 hours remaining, 209.566406 MB of memory in use. ENERGY: 2368000 584.6219 1783.5816 1747.3867 101.4139 -212597.7796 18454.0131 0.0000 0.0000 34728.1594 -155198.6029 301.1806 -189926.7624 -155098.4588 299.0157 62.9234 98.6870 561566.3107 6.2360 6.2477 LDB: ============= START OF LOAD BALANCING ============== 6505.77 LDB: ============== END OF LOAD BALANCING =============== 6505.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6505.77 LDB: ============= START OF LOAD BALANCING ============== 6506.03 LDB: Largest compute 5842 load 0.021791 is 18.3% of average load 0.118992 LDB: Average compute 0.001356 is 1.1% of average load 0.118992 LDB: TIME 6506.03 LOAD: AVG 0.118992 MAX 0.167358 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 6506.03 LOAD: AVG 0.118992 MAX 0.167358 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: TIME 6506.03 LOAD: AVG 0.118992 MAX 0.167358 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.309 MB LDB: ============== END OF LOAD BALANCING =============== 6506.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6506.04 PRESSURE: 2369000 178.762 -6.16191 -73.6855 -6.16092 -54.3861 -0.870784 -73.6848 -0.871054 59.1521 GPRESSURE: 2369000 239.389 8.29788 -106.69 42.2062 -12.2154 40.2244 -34.4444 -0.632696 50.9696 PRESSAVG: 2369000 6.28098 16.8424 7.18527 16.8424 -9.45214 -4.77429 7.18525 -4.77431 2.79905 GPRESSAVG: 2369000 6.11329 17.2188 7.0558 17.1539 -9.18486 -4.93443 6.89965 -5.11653 2.71667 TIMING: 2369000 CPU: 6504.33, 0.00259352/step Wall: 6504.33, 0.00259352/step, 1.89543 hours remaining, 207.835938 MB of memory in use. ENERGY: 2369000 604.1336 1727.2016 1747.1049 103.9534 -212189.1860 18317.1443 0.0000 0.0000 34627.3562 -155062.2920 300.3064 -189689.6481 -154968.1941 300.5340 61.1760 92.7143 561487.4632 -0.1240 -0.1183 PRESSURE: 2370000 286.173 61.9992 -160.006 62.0002 136.226 37.8049 -160.006 37.8047 88.6606 GPRESSURE: 2370000 245.445 3.95041 -142.782 57.8421 295.577 112.541 -176.402 27.2317 67.9825 PRESSAVG: 2370000 -13.4749 -14.2787 5.7556 -14.2787 5.51544 9.54183 5.75562 9.54189 17.8396 GPRESSAVG: 2370000 -13.6473 -14.63 5.89763 -14.6477 5.38554 9.14906 5.91647 10.1202 18.0382 TIMING: 2370000 CPU: 6506.9, 0.00257098/step Wall: 6506.9, 0.00257098/step, 1.87825 hours remaining, 208.035156 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: 2370000 563.8043 1766.6836 1752.0581 114.0208 -212737.0393 18544.8660 0.0000 0.0000 34606.0684 -155389.5382 300.1218 -189995.6066 -155302.3780 299.3287 170.3531 203.0015 562036.1101 3.2934 3.2588 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 236.716 -50.368 -163.175 -50.3661 -111.532 -142.763 -163.175 -142.765 -13.445 GPRESSURE: 2371000 256.042 -66.9106 -216.087 -40.4217 -8.37475 -157.557 -212.823 -207.339 -32.1358 PRESSAVG: 2371000 -11.75 30.3303 -17.0995 30.3304 3.82914 9.79164 -17.0995 9.79158 2.11376 GPRESSAVG: 2371000 -11.8301 30.8172 -17.244 30.2753 3.65568 10.0279 -16.9274 9.4835 2.3421 TIMING: 2371000 CPU: 6509.59, 0.00268404/step Wall: 6509.59, 0.00268404/step, 1.9601 hours remaining, 208.035156 MB of memory in use. ENERGY: 2371000 589.0041 1773.6238 1706.0587 87.9935 -212746.0397 18444.6735 0.0000 0.0000 34533.3550 -155611.3311 299.4912 -190144.6861 -155518.0593 298.9884 37.2464 71.8437 563163.7409 -1.9357 -1.9441 PRESSURE: 2372000 183.712 -32.0058 -72.3201 -32.0055 -115.134 -21.2731 -72.3198 -21.273 -48.4017 GPRESSURE: 2372000 199.438 -13.9874 -78.0441 -35.2086 -106.383 -32.9339 -11.3256 -11.5556 26.6386 PRESSAVG: 2372000 0.799483 -27.1278 -2.15212 -27.1278 -17.8421 4.17691 -2.15207 4.1769 18.9489 GPRESSAVG: 2372000 0.707953 -27.7046 -1.98181 -26.7407 -17.5743 4.14849 -2.38191 4.14054 18.8004 TIMING: 2372000 CPU: 6512.16, 0.00257695/step Wall: 6512.16, 0.00257695/step, 1.88117 hours remaining, 208.035156 MB of memory in use. ENERGY: 2372000 608.0052 1786.4338 1717.0743 106.0045 -212748.2262 18285.0748 0.0000 0.0000 34631.6276 -155614.0060 300.3434 -190245.6336 -155514.2678 298.4267 6.7256 39.8979 560873.4499 0.6354 0.6447 LDB: ============= START OF LOAD BALANCING ============== 6516.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6516.19 LDB: =============== DONE WITH MIGRATION ================ 6516.19 LDB: ============= START OF LOAD BALANCING ============== 6516.45 LDB: Largest compute 5842 load 0.020772 is 17.4% of average load 0.119062 LDB: Average compute 0.001345 is 1.1% of average load 0.119062 LDB: TIME 6516.46 LOAD: AVG 0.119062 MAX 0.173964 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.371 MB LDB: TIME 6516.46 LOAD: AVG 0.119062 MAX 0.173964 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.574 MB LDB: TIME 6516.46 LOAD: AVG 0.119062 MAX 0.173964 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.574 MB LDB: ============== END OF LOAD BALANCING =============== 6516.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6516.46 PRESSURE: 2373000 93.2623 110.542 -76.1886 110.541 -97.7832 57.4572 -76.1878 57.4559 -231.627 GPRESSURE: 2373000 156.595 151.13 -40.6874 61.2654 -81.6228 49.8801 -99.3088 139.599 -216.068 PRESSAVG: 2373000 14.5706 -11.0544 4.54472 -11.0544 -43.8632 -30.2414 4.54475 -30.2414 27.1698 GPRESSAVG: 2373000 14.8738 -10.8939 4.6478 -11.2658 -43.8157 -30.7305 4.93219 -29.7848 27.151 TIMING: 2373000 CPU: 6514.75, 0.00258485/step Wall: 6514.75, 0.00258485/step, 1.88623 hours remaining, 209.117188 MB of memory in use. ENERGY: 2373000 576.1088 1817.2641 1762.7996 110.3401 -212157.2058 18013.1292 0.0000 0.0000 34412.9709 -155464.5931 298.4471 -189877.5641 -155374.6969 298.1073 -78.7158 -47.0320 562108.6366 -0.7076 -0.5969 PRESSURE: 2374000 -5.04771 -72.0468 -194.268 -72.0464 18.6798 -8.61969 -194.269 -8.62154 -20.2884 GPRESSURE: 2374000 33.611 -68.7383 -89.3923 -87.7073 -1.80158 -48.6538 -236.399 -14.3497 51.4282 PRESSAVG: 2374000 0.783734 -25.4809 -1.23901 -25.4808 5.23112 -26.2385 -1.23905 -26.2385 -3.94626 GPRESSAVG: 2374000 0.587334 -25.439 -0.957209 -25.1616 5.27652 -25.9107 -1.26391 -27.1034 -3.94252 TIMING: 2374000 CPU: 6517.32, 0.00257174/step Wall: 6517.32, 0.00257174/step, 1.87594 hours remaining, 209.320312 MB of memory in use. ENERGY: 2374000 633.3918 1784.0263 1751.3946 111.0906 -212586.1382 18353.1260 0.0000 0.0000 34750.6650 -155202.4438 301.3758 -189953.1089 -155109.2989 299.8865 -2.2188 27.7459 561301.4768 0.6895 0.6404 PRESSURE: 2375000 -158.413 12.2354 -7.10824 12.2336 26.5944 -72.2806 -7.10724 -72.2812 26.4562 GPRESSURE: 2375000 -135.885 -28.3168 -12.4395 11.8961 25.8821 -120.097 -43.771 -20.9595 93.9951 PRESSAVG: 2375000 -4.50343 2.82035 12.65 2.82035 8.47084 -5.37856 12.6499 -5.3786 1.92544 GPRESSAVG: 2375000 -4.31901 3.051 11.945 2.61659 8.3892 -5.55695 12.7364 -4.75736 1.95196 TIMING: 2375000 CPU: 6519.89, 0.00256972/step Wall: 6519.89, 0.00256972/step, 1.87375 hours remaining, 209.320312 MB of memory in use. ENERGY: 2375000 608.2750 1806.0010 1740.5163 94.0595 -212355.1830 18312.3659 0.0000 0.0000 34502.8661 -155291.0992 299.2267 -189793.9653 -155198.7999 299.9363 -35.1208 -5.3361 560268.8780 1.9643 2.0074 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2375000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2375000 WRITING COORDINATES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2376000 -25.0451 -120.698 44.1249 -120.697 65.0034 9.74244 44.1253 9.74245 -46.0038 GPRESSURE: 2376000 55.8915 -102.543 56.9701 -150.737 70.7654 -71.8971 58.6933 28.4599 -45.6317 PRESSAVG: 2376000 13.766 -13.1618 -5.86428 -13.1618 -6.18891 -14.3085 -5.86429 -14.3084 3.58761 GPRESSAVG: 2376000 13.9887 -13.1956 -5.56512 -13.2854 -6.4102 -14.3347 -6.17122 -14.6704 3.61838 TIMING: 2376000 CPU: 6522.5, 0.00260428/step Wall: 6522.5, 0.00260428/step, 1.89823 hours remaining, 209.445312 MB of memory in use. ENERGY: 2376000 611.1465 1816.9163 1729.7571 102.2888 -212119.0711 18258.6083 0.0000 0.0000 34491.8933 -155108.4609 299.1316 -189600.3541 -155010.5428 299.8737 -2.0152 27.0084 562818.7816 3.7216 3.7323 LDB: ============= START OF LOAD BALANCING ============== 6526.53 LDB: ============== END OF LOAD BALANCING =============== 6526.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6526.53 LDB: ============= START OF LOAD BALANCING ============== 6526.79 LDB: Largest compute 5832 load 0.020416 is 17.1% of average load 0.119093 LDB: Average compute 0.001345 is 1.1% of average load 0.119093 LDB: TIME 6526.79 LOAD: AVG 0.119093 MAX 0.172759 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.348 MB LDB: TIME 6526.79 LOAD: AVG 0.119093 MAX 0.172759 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: TIME 6526.79 LOAD: AVG 0.119093 MAX 0.172759 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6526.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6526.8 PRESSURE: 2377000 -209.309 137.044 81.4278 137.044 -12.4767 -9.36226 81.4274 -9.36242 -151.368 GPRESSURE: 2377000 -146.635 66.604 5.08507 165.912 2.36367 18.1114 122.442 5.18473 -122.477 PRESSAVG: 2377000 0.515789 -2.47872 13.8104 -2.47873 -12.0573 1.4754 13.8104 1.47546 9.04554 GPRESSAVG: 2377000 0.474121 -2.83532 13.8514 -2.07086 -12.1195 1.65658 14.0968 1.51814 9.17375 TIMING: 2377000 CPU: 6525.09, 0.00259738/step Wall: 6525.09, 0.00259738/step, 1.89248 hours remaining, 209.164062 MB of memory in use. ENERGY: 2377000 590.5962 1839.6786 1722.1221 105.9560 -212167.1353 18195.9606 0.0000 0.0000 34640.3898 -155072.4320 300.4194 -189712.8218 -154983.2523 300.6888 -124.3845 -88.9163 561586.2655 -0.8320 -0.8239 PRESSURE: 2378000 3.79125 -95.3653 5.09101 -95.3638 271.325 -146.747 5.09084 -146.748 224.978 GPRESSURE: 2378000 12.2847 -33.1503 89.1942 -155.163 327.713 10.1188 -4.56592 -139.221 259.763 PRESSAVG: 2378000 30.2418 9.73604 42.9622 9.73603 -41.8047 -5.2575 42.9622 -5.25749 31.4112 GPRESSAVG: 2378000 30.0904 10.4079 42.7262 9.68395 -41.7693 -5.22704 42.9981 -5.55664 31.573 TIMING: 2378000 CPU: 6527.68, 0.00258439/step Wall: 6527.68, 0.00258439/step, 1.8823 hours remaining, 209.367188 MB of memory in use. ENERGY: 2378000 616.4024 1779.2570 1728.4251 111.1255 -212519.0031 18463.7903 0.0000 0.0000 34478.6004 -155341.4023 299.0163 -189820.0027 -155246.7182 299.7025 166.6981 199.9203 561195.6816 6.6161 6.6314 PRESSURE: 2379000 357.165 14.896 136.128 14.896 80.7391 141.346 136.128 141.346 -169.667 GPRESSURE: 2379000 429.861 -28.8836 118.942 20.7848 98.3093 143.669 196.798 118.693 -165.562 PRESSAVG: 2379000 46.0348 -28.3406 -16.1592 -28.3406 -23.5491 20.65 -16.1592 20.65 -11.7901 GPRESSAVG: 2379000 46.2703 -28.2773 -16.0767 -28.6852 -23.7695 20.7274 -16.3081 20.6849 -11.6683 TIMING: 2379000 CPU: 6530.26, 0.0025852/step Wall: 6530.26, 0.0025852/step, 1.88217 hours remaining, 209.367188 MB of memory in use. ENERGY: 2379000 600.8043 1745.3474 1757.0038 100.2162 -212875.3374 18613.2776 0.0000 0.0000 34704.3850 -155354.3032 300.9744 -190058.6882 -155255.0596 299.1138 89.4124 120.8693 560172.2699 3.5652 3.6108 PRESSURE: 2380000 -26.5174 77.1333 14.5587 77.1333 105.576 -87.074 14.5582 -87.0743 23.669 GPRESSURE: 2380000 0.411855 14.8502 29.1988 124.981 134.1 -110.491 -55.9416 -82.7985 65.4198 PRESSAVG: 2380000 -19.6578 6.1292 -25.2183 6.12919 2.40768 -1.52984 -25.2183 -1.52982 8.1287 GPRESSAVG: 2380000 -19.5375 6.04149 -25.008 6.31903 2.50961 -1.5977 -25.0885 -1.523 8.14696 TIMING: 2380000 CPU: 6532.84, 0.00258252/step Wall: 6532.84, 0.00258252/step, 1.8795 hours remaining, 209.367188 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: 2380000 591.8922 1834.8046 1730.2180 103.5705 -212351.2568 18285.6871 0.0000 0.0000 34446.4646 -155358.6197 298.7376 -189805.0842 -155270.0121 299.0169 34.2426 66.6440 562266.9008 -3.0405 -2.9603 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2380000 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 LDB: ============= START OF LOAD BALANCING ============== 6536.9 LDB: ============== END OF LOAD BALANCING =============== 6536.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6536.9 LDB: ============= START OF LOAD BALANCING ============== 6537.16 LDB: Largest compute 5844 load 0.020507 is 17.2% of average load 0.118996 LDB: Average compute 0.001345 is 1.1% of average load 0.118996 LDB: TIME 6537.16 LOAD: AVG 0.118996 MAX 0.170332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.941 MB LDB: TIME 6537.16 LOAD: AVG 0.118996 MAX 0.170332 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: TIME 6537.16 LOAD: AVG 0.118996 MAX 0.170332 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.141 MB LDB: ============== END OF LOAD BALANCING =============== 6537.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6537.17 PRESSURE: 2381000 -25.643 114.889 16.3124 114.89 161.981 -14.5946 16.3113 -14.5932 3.77899 GPRESSURE: 2381000 -11.6186 117.016 -23.6268 168.874 224.715 6.59678 66.7845 16.1652 27.1547 PRESSAVG: 2381000 38.7859 3.02742 11.1937 3.02739 -18.6545 20.9663 11.1938 20.9663 -26.1035 GPRESSAVG: 2381000 38.6631 2.61332 11.1877 3.21329 -18.3852 20.7747 10.9196 21.4626 -26.0355 TIMING: 2381000 CPU: 6535.45, 0.0026088/step Wall: 6535.45, 0.0026088/step, 1.8979 hours remaining, 207.929688 MB of memory in use. ENERGY: 2381000 571.0790 1720.2360 1747.3429 98.3152 -212650.4048 18483.6386 0.0000 0.0000 34445.4865 -155584.3067 298.7291 -190029.7932 -155490.7105 298.5570 46.7058 80.0838 562888.2073 -1.9907 -1.9192 PRESSURE: 2382000 -75.7284 48.9273 115.281 48.9272 -92.1319 -84.3206 115.281 -84.3201 -166.922 GPRESSURE: 2382000 -54.9517 13.0941 94.1361 135.866 -26.5062 -192.091 142.328 -86.7993 -147.133 PRESSAVG: 2382000 -5.57717 0.512509 16.4693 0.512546 16.3513 1.72661 16.4693 1.72662 13.9741 GPRESSAVG: 2382000 -5.78334 0.414683 16.3295 0.518322 15.9828 1.1455 16.5134 1.38558 14.4693 TIMING: 2382000 CPU: 6538.04, 0.00258144/step Wall: 6538.04, 0.00258144/step, 1.87728 hours remaining, 208.128906 MB of memory in use. ENERGY: 2382000 600.8525 1744.8113 1742.4877 102.7341 -211845.3733 18022.1951 0.0000 0.0000 34545.5989 -155086.6937 299.5973 -189632.2926 -154985.8025 299.2384 -111.5939 -76.1969 561781.6013 8.2494 8.2229 PRESSURE: 2383000 -148.976 -111.92 120.365 -111.919 -32.9952 -35.5019 120.364 -35.5024 -140.078 GPRESSURE: 2383000 -103.574 -146.166 130.166 -180.78 -34.1828 -63.7273 44.1862 -10.8953 -79.9911 PRESSAVG: 2383000 -12.3567 -13.7133 2.66421 -13.7132 30.077 8.73658 2.6642 8.73658 -16.6976 GPRESSAVG: 2383000 -12.1527 -13.7405 3.15153 -13.8396 30.0084 9.13613 2.62857 8.38945 -16.7819 TIMING: 2383000 CPU: 6540.62, 0.00258338/step Wall: 6540.62, 0.00258338/step, 1.87797 hours remaining, 208.128906 MB of memory in use. ENERGY: 2383000 610.1049 1721.7301 1732.0474 98.4920 -211932.0410 18129.0378 0.0000 0.0000 34362.3306 -155278.2982 298.0080 -189640.6288 -155187.6037 299.5695 -107.3497 -72.5826 562592.0612 0.3409 0.3579 PRESSURE: 2384000 -8.33478 -36.9351 -12.7509 -36.9366 167.126 93.9033 -12.7523 93.9026 14.9643 GPRESSURE: 2384000 -29.6401 -38.7469 31.6304 -86.1728 181.501 207.012 -14.8227 46.1322 123.707 PRESSAVG: 2384000 3.05938 14.9021 1.9605 14.9021 -27.9768 28.8182 1.96048 28.8182 27.9228 GPRESSAVG: 2384000 2.96905 14.9519 1.49821 15.06 -27.9278 28.652 2.03373 28.3415 27.9084 TIMING: 2384000 CPU: 6543.19, 0.00257024/step Wall: 6543.19, 0.00257024/step, 1.86771 hours remaining, 208.128906 MB of memory in use. ENERGY: 2384000 591.3075 1791.1083 1739.4584 117.9368 -212554.8942 18295.7671 0.0000 0.0000 34842.4413 -155176.8747 302.1717 -190019.3160 -155086.6814 299.6706 57.9186 91.8561 560489.5565 1.0018 0.9832 LDB: ============= START OF LOAD BALANCING ============== 6547.22 LDB: ============== END OF LOAD BALANCING =============== 6547.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6547.22 LDB: ============= START OF LOAD BALANCING ============== 6547.48 LDB: Largest compute 5844 load 0.021104 is 17.7% of average load 0.119044 LDB: Average compute 0.001350 is 1.1% of average load 0.119044 LDB: TIME 6547.48 LOAD: AVG 0.119044 MAX 0.171031 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.191 MB LDB: TIME 6547.48 LOAD: AVG 0.119044 MAX 0.171031 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: TIME 6547.48 LOAD: AVG 0.119044 MAX 0.171031 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.266 MB LDB: ============== END OF LOAD BALANCING =============== 6547.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6547.49 PRESSURE: 2385000 18.1486 250.531 13.5951 250.531 -219.019 -76.9961 13.5953 -76.9963 -126.551 GPRESSURE: 2385000 19.7566 224.319 -117.494 264.331 -149.875 -83.037 36.9008 -113.709 -106.411 PRESSAVG: 2385000 -21.8812 -4.6139 15.5956 -4.61387 15.8258 29.9156 15.5956 29.9156 9.73326 GPRESSAVG: 2385000 -21.903 -4.40717 15.9177 -4.62757 16.045 30.1145 15.1284 30.5034 9.5328 TIMING: 2385000 CPU: 6545.79, 0.00260307/step Wall: 6545.79, 0.00260307/step, 1.89084 hours remaining, 208.917969 MB of memory in use. ENERGY: 2385000 578.4108 1754.3504 1744.4544 93.5872 -211827.8275 17912.1705 0.0000 0.0000 34382.3747 -155362.4796 298.1818 -189744.8543 -155265.2877 299.5422 -109.1405 -78.8433 564106.4706 1.2260 1.2249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2385000 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: 2386000 -38.6148 5.80407 97.3165 5.80418 -145.122 6.3736 97.3169 6.37424 5.51227 GPRESSURE: 2386000 22.1148 -24.8923 49.7366 2.61812 -163.18 52.7335 122.436 50.6931 69.498 PRESSAVG: 2386000 2.20899 0.972924 27.3925 0.972934 8.41926 -3.16806 27.3925 -3.16803 4.62305 GPRESSAVG: 2386000 2.3375 0.730444 26.9553 0.551859 8.10035 -3.03556 27.4163 -3.20754 4.74788 TIMING: 2386000 CPU: 6549.01, 0.00322086/step Wall: 6549.01, 0.00322086/step, 2.3387 hours remaining, 208.917969 MB of memory in use. ENERGY: 2386000 613.5254 1789.4709 1749.1526 98.2395 -212579.3680 18311.4289 0.0000 0.0000 34515.3789 -155502.1718 299.3353 -190017.5508 -155411.9772 298.8078 -59.4083 -23.8558 561323.7954 5.0838 5.0619 PRESSURE: 2387000 6.00865 21.591 32.1293 21.591 70.012 -54.1706 32.1295 -54.1707 166.678 GPRESSURE: 2387000 84.3001 38.1062 31.5247 20.6581 115.024 -58.9581 11.1091 1.66918 140.645 PRESSAVG: 2387000 -34.0724 9.65264 30.3104 9.65264 4.50533 -17.4615 30.3104 -17.4615 28.0312 GPRESSAVG: 2387000 -34.1725 9.74217 30.8695 10.0858 4.7808 -17.7057 30.5579 -17.4921 27.8063 TIMING: 2387000 CPU: 6551.61, 0.00259277/step Wall: 6551.61, 0.00259277/step, 1.88192 hours remaining, 208.917969 MB of memory in use. ENERGY: 2387000 582.6235 1797.8065 1747.6059 90.4611 -212676.6146 18491.9370 0.0000 0.0000 34660.6350 -155305.5456 300.5950 -189966.1807 -155214.4247 299.7959 80.8995 113.3230 561215.7388 -0.5120 -0.5285 PRESSURE: 2388000 66.2184 97.6015 97.3731 97.6018 -156.176 -20.1305 97.3735 -20.1307 77.9119 GPRESSURE: 2388000 99.1864 188.64 173.312 80.4128 -64.2269 -23.2977 3.78801 -3.67104 51.3977 PRESSAVG: 2388000 -2.30543 -29.9124 3.83702 -29.9124 12.0906 9.70105 3.83701 9.70109 -9.56779 GPRESSAVG: 2388000 -2.39643 -29.7223 3.66575 -30.148 12.3041 9.5718 3.68454 9.86624 -9.69521 TIMING: 2388000 CPU: 6554.19, 0.00258409/step Wall: 6554.19, 0.00258409/step, 1.8749 hours remaining, 208.917969 MB of memory in use. ENERGY: 2388000 594.5425 1829.1310 1759.1200 109.2015 -212722.5632 18414.5711 0.0000 0.0000 34616.9055 -155399.0917 300.2158 -190015.9972 -155308.0009 299.2031 -4.0153 28.7857 561992.9819 0.0725 0.0708 LDB: ============= START OF LOAD BALANCING ============== 6558.22 LDB: ============== END OF LOAD BALANCING =============== 6558.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6558.22 LDB: ============= START OF LOAD BALANCING ============== 6558.48 LDB: Largest compute 5832 load 0.021385 is 18.0% of average load 0.119069 LDB: Average compute 0.001344 is 1.1% of average load 0.119069 LDB: TIME 6558.48 LOAD: AVG 0.119069 MAX 0.171329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 6558.48 LOAD: AVG 0.119069 MAX 0.171329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: TIME 6558.48 LOAD: AVG 0.119069 MAX 0.171329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.859 MB LDB: ============== END OF LOAD BALANCING =============== 6558.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6558.49 PRESSURE: 2389000 26.6834 -166.258 -132.543 -166.258 -89.6603 95.1503 -132.543 95.1514 -417.069 GPRESSURE: 2389000 34.6519 -200.719 -168.973 -124.027 -144.315 44.5144 -23.9597 134.127 -278.99 PRESSAVG: 2389000 13.4051 -11.8913 6.99165 -11.8913 0.625798 5.96478 6.99163 5.96479 -11.0251 GPRESSAVG: 2389000 13.6459 -12.2824 6.8256 -11.8895 0.282969 5.81187 7.06847 5.92813 -10.5435 TIMING: 2389000 CPU: 6556.79, 0.00259803/step Wall: 6556.79, 0.00259803/step, 1.88429 hours remaining, 208.664062 MB of memory in use. ENERGY: 2389000 606.1287 1819.4269 1728.6456 111.1404 -211693.1236 17912.3808 0.0000 0.0000 34309.8161 -155205.5852 297.5525 -189515.4013 -155110.0105 299.7229 -160.0155 -129.5510 563793.4770 1.0019 1.1284 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2390000 WRITING COORDINATES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2390000 75.5684 125.901 -112.353 125.901 -34.3728 -16.5389 -112.352 -16.5389 -117.415 GPRESSURE: 2390000 74.4105 205.606 -43.0839 10.2146 5.2812 -66.7218 -211.631 -4.47535 -55.7815 PRESSAVG: 2390000 3.9025 -23.4197 -18.6646 -23.4197 -20.9858 9.97967 -18.6646 9.97963 17.9818 GPRESSAVG: 2390000 4.0274 -22.9034 -18.8755 -23.4649 -21.0089 10.3802 -18.5307 9.53249 17.7154 TIMING: 2390000 CPU: 6559.37, 0.00258629/step Wall: 6559.37, 0.00258629/step, 1.87506 hours remaining, 208.734375 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: 2390000 614.6478 1817.0714 1730.9390 105.0706 -212371.3363 18338.4846 0.0000 0.0000 34670.1419 -155094.9811 300.6775 -189765.1230 -155007.2675 299.6082 -25.4063 7.9701 562070.3401 0.2995 0.2446 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2390000 WRITING VELOCITIES TO RESTART FILE AT STEP 2390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2391000 45.6782 133.226 4.03257 133.227 -39.0101 63.1207 4.03304 63.1205 208.026 GPRESSURE: 2391000 33.6333 117.347 -113.679 233.411 76.2305 -8.42931 86.2422 47.4316 200.676 PRESSAVG: 2391000 11.6573 7.33929 -1.25054 7.33928 -17.5557 -3.12095 -1.25051 -3.121 3.38173 GPRESSAVG: 2391000 11.5357 6.74352 -1.6121 7.75342 -17.5838 -3.25715 -0.676535 -3.42988 3.42231 TIMING: 2391000 CPU: 6561.96, 0.00258425/step Wall: 6561.96, 0.00258425/step, 1.87287 hours remaining, 208.734375 MB of memory in use. ENERGY: 2391000 591.7855 1790.2150 1743.4518 103.4460 -212181.3734 18362.2489 0.0000 0.0000 34478.3081 -155111.9181 299.0138 -189590.2262 -155020.8683 299.9379 71.5645 103.5132 562104.9278 -0.8389 -0.8753 PRESSURE: 2392000 23.5158 1.68698 -160.274 1.68713 -53.5996 -146.915 -160.275 -146.915 -30.0878 GPRESSURE: 2392000 64.9013 -35.2059 -156.554 -22.5132 -55.4745 -263.367 -115.893 -63.1979 21.3727 PRESSAVG: 2392000 23.1256 33.5281 -19.2739 33.5281 7.38538 -23.7925 -19.2739 -23.7925 -22.1928 GPRESSAVG: 2392000 23.2596 33.6605 -18.7253 33.0545 6.90278 -23.9206 -19.7551 -23.7452 -21.8048 TIMING: 2392000 CPU: 6564.54, 0.00258019/step Wall: 6564.54, 0.00258019/step, 1.8692 hours remaining, 208.734375 MB of memory in use. ENERGY: 2392000 576.2181 1802.7059 1728.2385 107.8220 -211502.8389 17984.1506 0.0000 0.0000 34638.8229 -154664.8808 300.4058 -189303.7038 -154570.3882 300.3068 -20.0572 10.2665 564758.2845 2.7727 2.7859 LDB: ============= START OF LOAD BALANCING ============== 6568.57 LDB: ============== END OF LOAD BALANCING =============== 6568.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6568.57 LDB: ============= START OF LOAD BALANCING ============== 6568.83 LDB: Largest compute 5843 load 0.020772 is 17.4% of average load 0.119075 LDB: Average compute 0.001345 is 1.1% of average load 0.119075 LDB: TIME 6568.83 LOAD: AVG 0.119075 MAX 0.170975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.004 MB LDB: TIME 6568.83 LOAD: AVG 0.119075 MAX 0.170975 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 6568.83 LOAD: AVG 0.119075 MAX 0.170975 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: ============== END OF LOAD BALANCING =============== 6568.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6568.84 PRESSURE: 2393000 -173.472 19.7888 21.7402 19.7889 -182.973 -25.0041 21.7402 -25.0047 -210.031 GPRESSURE: 2393000 -177.862 -19.5397 41.6165 79.0523 -139.343 0.794562 86.1294 -70.5933 -142.445 PRESSAVG: 2393000 -33.1648 7.39836 -3.63275 7.39835 25.1133 -21.169 -3.63277 -21.1691 21.8587 GPRESSAVG: 2393000 -33.4158 7.15546 -3.3634 7.42538 25.5506 -20.7779 -3.2179 -20.9891 21.9632 TIMING: 2393000 CPU: 6567.14, 0.00260012/step Wall: 6567.14, 0.00260012/step, 1.88292 hours remaining, 209.371094 MB of memory in use. ENERGY: 2393000 618.4504 1759.7145 1736.2468 91.8375 -211999.6382 17989.6695 0.0000 0.0000 34765.2727 -155038.4469 301.5025 -189803.7195 -154939.4145 300.4724 -188.8254 -153.2170 560891.1862 4.6024 4.6993 PRESSURE: 2394000 -25.4832 -8.72259 126.96 -8.72002 -129.481 -17.8827 126.961 -17.8846 -444.008 GPRESSURE: 2394000 5.26233 -12.8467 49.8761 88.5673 -110.954 37.3248 243.68 -85.5485 -383.477 PRESSAVG: 2394000 -32.7051 4.46022 14.2239 4.46022 35.4387 10.2051 14.2239 10.2052 6.13265 GPRESSAVG: 2394000 -32.4354 4.82485 13.5954 4.37093 35.3145 10.0529 13.4772 9.68537 5.86375 TIMING: 2394000 CPU: 6569.73, 0.00259571/step Wall: 6569.73, 0.00259571/step, 1.879 hours remaining, 209.574219 MB of memory in use. ENERGY: 2394000 604.9275 1820.8034 1739.4262 99.7480 -211821.7631 17895.3947 0.0000 0.0000 34789.6805 -154871.7827 301.7142 -189661.4632 -154773.8918 299.5630 -199.6576 -163.0563 564053.8882 2.9554 2.9143 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: 2395000 -107.876 -9.87427 49.9478 -9.87499 -21.7995 -111.448 49.9474 -111.449 -284.96 GPRESSURE: 2395000 -92.0863 43.2209 111.303 14.7884 57.8944 -39.0489 48.0629 -181.905 -280.579 PRESSAVG: 2395000 -26.6259 24.1435 20.3042 24.1434 1.35128 13.4873 20.3043 13.4873 -4.3257 GPRESSAVG: 2395000 -26.7631 23.763 20.4955 24.0116 1.22108 13.2257 20.4668 13.7953 -4.25602 TIMING: 2395000 CPU: 6572.34, 0.00260192/step Wall: 6572.34, 0.00260192/step, 1.88278 hours remaining, 209.574219 MB of memory in use. ENERGY: 2395000 626.7156 1769.5133 1749.9429 112.4082 -211883.6984 18023.7842 0.0000 0.0000 34576.7802 -155024.5540 299.8678 -189601.3342 -154939.0817 300.1165 -138.2118 -104.9237 563250.8203 -9.8668 -9.9327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2395000 PRESSURE: 2396000 -286.449 -43.294 -19.1803 -43.2943 -168.706 36.2009 -19.1802 36.2003 -123.828 GPRESSURE: 2396000 -267.158 -7.83173 -77.1312 -104.656 -84.1362 43.6261 -31.6909 43.1234 -143.248 PRESSAVG: 2396000 10.1607 20.5799 15.0061 20.5799 33.5758 10.7292 15.006 10.7292 -34.4598 GPRESSAVG: 2396000 10.4094 20.443 14.4629 20.4898 33.2789 10.7004 15.2743 11.1444 -34.3653 TIMING: 2396000 CPU: 6574.92, 0.00258241/step Wall: 6574.92, 0.00258241/step, 1.86794 hours remaining, 209.574219 MB of memory in use. ENERGY: 2396000 646.9341 1829.8372 1728.2924 106.9890 -211937.2015 17885.2225 0.0000 0.0000 34741.8323 -154998.0939 301.2992 -189739.9263 -154913.1447 299.8971 -192.9945 -164.8475 561970.7822 3.0922 3.1076 LDB: ============= START OF LOAD BALANCING ============== 6578.95 LDB: ============== END OF LOAD BALANCING =============== 6578.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6578.95 LDB: ============= START OF LOAD BALANCING ============== 6579.21 LDB: Largest compute 5843 load 0.021110 is 17.7% of average load 0.119043 LDB: Average compute 0.001346 is 1.1% of average load 0.119043 LDB: TIME 6579.21 LOAD: AVG 0.119043 MAX 0.173289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 6579.21 LOAD: AVG 0.119043 MAX 0.173289 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 6579.21 LOAD: AVG 0.119043 MAX 0.173289 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6579.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6579.22 PRESSURE: 2397000 -77.9466 101.304 10.1788 101.304 -284.526 131.47 10.1785 131.47 -271.891 GPRESSURE: 2397000 -39.1453 154.488 -44.6445 4.95824 -272.372 130.146 92.1567 101.864 -219.788 PRESSAVG: 2397000 23.1566 7.86619 39.2084 7.86622 -5.89272 32.1116 39.2084 32.1116 10.6355 GPRESSAVG: 2397000 23.0089 8.09574 39.5317 8.28484 -5.55516 32.1301 39.2459 31.9857 10.6546 TIMING: 2397000 CPU: 6577.51, 0.00258917/step Wall: 6577.51, 0.00258917/step, 1.87211 hours remaining, 208.859375 MB of memory in use. ENERGY: 2397000 589.9375 1774.6435 1731.3427 107.5886 -211919.0748 17921.8769 0.0000 0.0000 34551.5936 -155242.0919 299.6493 -189793.6855 -155144.8668 299.6355 -211.4544 -177.1017 562822.6661 9.2998 9.3695 PRESSURE: 2398000 188.117 97.6595 -7.05544 97.6604 206.209 187.534 -7.05539 187.533 59.197 GPRESSURE: 2398000 234.464 154.264 34.2221 69.7425 205.062 145.795 -56.1018 195.384 106.584 PRESSAVG: 2398000 8.46082 -31.0244 12.1247 -31.0244 -18.1152 -28.3847 12.1247 -28.3848 13.6898 GPRESSAVG: 2398000 8.46324 -30.8004 12.7953 -31.3126 -18.298 -28.8879 11.6052 -28.3516 13.5811 TIMING: 2398000 CPU: 6580.08, 0.00257213/step Wall: 6580.08, 0.00257213/step, 1.85907 hours remaining, 209.062500 MB of memory in use. ENERGY: 2398000 624.0061 1783.8187 1730.6351 101.4296 -212375.9475 18441.8876 0.0000 0.0000 34487.7934 -155206.3771 299.0960 -189694.1704 -155118.8243 299.8902 151.1741 182.0367 562510.5535 1.3452 1.2488 PRESSURE: 2399000 -65.6754 -117.137 92.701 -117.138 -381.798 -127.343 92.7016 -127.342 51.4557 GPRESSURE: 2399000 -67.1171 -157.249 153.152 98.5182 -281.099 -194.438 39.0054 -142.077 52.7909 PRESSAVG: 2399000 30.5929 12.7439 -1.92077 12.7438 -19.5071 -19.8129 -1.92076 -19.8129 -11.2211 GPRESSAVG: 2399000 30.677 12.4253 -2.22845 13.186 -19.6315 -19.0954 -1.70815 -20.1401 -11.1349 TIMING: 2399000 CPU: 6582.66, 0.00258204/step Wall: 6582.66, 0.00258204/step, 1.86552 hours remaining, 209.062500 MB of memory in use. ENERGY: 2399000 594.5771 1846.0605 1739.9147 94.5736 -212535.6445 18185.8095 0.0000 0.0000 34659.4882 -155415.2209 300.5851 -190074.7091 -155325.1112 299.4563 -132.0061 -98.4752 561794.4711 -0.0451 -0.0298 PRESSURE: 2400000 61.6106 172.647 -39.6329 172.647 50.0952 -173.996 -39.6338 -173.996 -4.33364 GPRESSURE: 2400000 63.052 74.5156 -37.875 149.472 122.281 -192.788 5.34197 -126.713 13.4295 PRESSAVG: 2400000 -16.3237 0.0785612 17.7708 0.0785674 41.0502 -14.1782 17.7708 -14.1782 -14.1552 GPRESSAVG: 2400000 -16.3825 0.203505 17.512 -0.299459 41.0712 -14.3216 17.8213 -13.9143 -14.2775 TIMING: 2400000 CPU: 6585.25, 0.00258858/step Wall: 6585.25, 0.00258858/step, 1.86953 hours remaining, 209.062500 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: 2400000 603.6445 1817.3829 1729.7079 89.4228 -212214.4311 18276.2599 0.0000 0.0000 34399.6563 -155298.3568 298.3317 -189698.0132 -155202.7533 299.3464 35.7907 66.2543 561214.0838 3.5238 3.4704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2400000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2400000 WRITING COORDINATES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6589.34 LDB: ============== END OF LOAD BALANCING =============== 6589.34 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6589.34 LDB: ============= START OF LOAD BALANCING ============== 6589.6 LDB: Largest compute 5832 load 0.020791 is 17.5% of average load 0.119067 LDB: Average compute 0.001344 is 1.1% of average load 0.119067 LDB: TIME 6589.6 LOAD: AVG 0.119067 MAX 0.169649 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 6589.6 LOAD: AVG 0.119067 MAX 0.169649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 6589.6 LOAD: AVG 0.119067 MAX 0.169649 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6589.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6589.61 PRESSURE: 2401000 -8.68526 -18.3687 -19.3282 -18.3705 155.691 110.792 -19.3284 110.791 107.453 GPRESSURE: 2401000 -12.0252 38.2593 98.0956 -79.8372 206.492 77.9211 -20.7107 121.466 169.735 PRESSAVG: 2401000 -21.5349 1.59109 -11.2629 1.59106 -13.9941 -7.14818 -11.2629 -7.14821 46.2599 GPRESSAVG: 2401000 -21.3527 1.51119 -10.849 1.78294 -13.9999 -7.45197 -11.0766 -7.06006 46.1382 TIMING: 2401000 CPU: 6587.9, 0.00265331/step Wall: 6587.9, 0.00265331/step, 1.91554 hours remaining, 210.203125 MB of memory in use. ENERGY: 2401000 594.6781 1748.9343 1701.8923 90.1051 -212537.7703 18481.3260 0.0000 0.0000 34558.1505 -155362.6841 299.7062 -189920.8346 -155274.2896 299.5201 84.8195 121.4008 561866.7366 3.5769 3.5952 PRESSURE: 2402000 235.902 -57.7599 -76.505 -57.7609 174.174 -66.3797 -76.5055 -66.3802 170.248 GPRESSURE: 2402000 261.252 -105.946 -108.999 49.8323 272.466 -104.857 2.33027 35.0223 148.754 PRESSAVG: 2402000 32.1051 3.16835 -0.429534 3.16835 -25.2283 12.2252 -0.429503 12.2251 -9.47806 GPRESSAVG: 2402000 32.1189 3.23168 -0.48013 3.20223 -25.1194 12.6065 -0.470726 12.2313 -9.62789 TIMING: 2402000 CPU: 6590.48, 0.0025785/step Wall: 6590.48, 0.0025785/step, 1.86082 hours remaining, 210.406250 MB of memory in use. ENERGY: 2402000 618.0117 1767.8245 1729.3296 108.9022 -212671.4176 18598.4842 0.0000 0.0000 34321.4541 -155527.4111 297.6534 -189848.8653 -155433.3427 299.4023 193.4414 227.4907 559954.4713 -0.8671 -0.8761 PRESSURE: 2403000 -199.657 -20.251 60.9952 -20.2503 224.59 14.4926 60.9963 14.4937 235.688 GPRESSURE: 2403000 -144.657 -64.1157 70.5507 -45.5246 221.425 -19.6932 48.0825 -29.9503 282.095 PRESSAVG: 2403000 9.29597 -5.29583 3.32335 -5.29585 14.4223 -18.6187 3.32333 -18.6187 -2.77937 GPRESSAVG: 2403000 9.36874 -5.37261 3.62448 -4.76216 14.135 -18.936 3.04842 -18.3927 -2.76143 TIMING: 2403000 CPU: 6593.07, 0.00258572/step Wall: 6593.07, 0.00258572/step, 1.86531 hours remaining, 210.406250 MB of memory in use. ENERGY: 2403000 584.0406 1794.0465 1741.4806 100.3015 -212816.5510 18559.6562 0.0000 0.0000 34421.8841 -155615.1415 298.5244 -190037.0256 -155516.6906 299.0728 86.8735 119.6209 561109.8741 6.9796 6.9141 PRESSURE: 2404000 65.4042 -97.6358 31.1637 -97.6376 178.478 46.5179 31.1625 46.5167 -67.6584 GPRESSURE: 2404000 75.1494 -31.7454 11.2113 -93.1026 169.702 -0.793536 113.525 57.9926 21.2096 PRESSAVG: 2404000 -29.4514 -26.8412 -8.3435 -26.8412 25.5106 22.7883 -8.34351 22.7883 -16.416 GPRESSAVG: 2404000 -29.4442 -26.8023 -8.8266 -27.1328 25.4348 22.7008 -7.76057 22.5996 -16.1508 TIMING: 2404000 CPU: 6595.64, 0.00257489/step Wall: 6595.64, 0.00257489/step, 1.85678 hours remaining, 210.406250 MB of memory in use. ENERGY: 2404000 576.4043 1785.0153 1742.2560 97.1384 -212344.2972 18115.5321 0.0000 0.0000 34550.3504 -155477.6007 299.6386 -190027.9511 -155383.7285 298.7752 58.7414 88.6871 561424.0798 -6.7856 -6.7201 LDB: ============= START OF LOAD BALANCING ============== 6599.67 LDB: ============== END OF LOAD BALANCING =============== 6599.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6599.68 LDB: ============= START OF LOAD BALANCING ============== 6599.94 LDB: Largest compute 5842 load 0.021645 is 18.2% of average load 0.119098 LDB: Average compute 0.001341 is 1.1% of average load 0.119098 LDB: TIME 6599.94 LOAD: AVG 0.119098 MAX 0.170286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.867 MB LDB: TIME 6599.94 LOAD: AVG 0.119098 MAX 0.170286 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: TIME 6599.94 LOAD: AVG 0.119098 MAX 0.170286 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.016 MB LDB: ============== END OF LOAD BALANCING =============== 6599.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6599.95 PRESSURE: 2405000 -77.035 -47.4535 51.0601 -47.4536 -40.9284 45.1196 51.0606 45.1181 -137.348 GPRESSURE: 2405000 -31.5915 -62.6401 63.603 48.6742 -71.9913 74.8401 55.7031 35.0606 -43.3811 PRESSAVG: 2405000 -2.16931 -9.24319 11.9502 -9.24322 29.109 22.1747 11.9502 22.1747 -38.4186 GPRESSAVG: 2405000 -2.18424 -9.24592 12.1423 -9.22934 28.9741 22.0094 11.7038 22.2298 -38.1921 TIMING: 2405000 CPU: 6598.24, 0.00259881/step Wall: 6598.24, 0.00259881/step, 1.87331 hours remaining, 209.152344 MB of memory in use. ENERGY: 2405000 601.2916 1733.5705 1747.3768 98.6059 -212448.0557 18280.1886 0.0000 0.0000 34428.1274 -155558.8949 298.5786 -189987.0223 -155465.0761 298.8297 -85.1037 -48.9880 561491.5318 -3.8263 -3.8007 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 188.76 92.6879 -40.9883 92.687 -232.953 -66.7632 -40.9882 -66.7633 -207.069 GPRESSURE: 2406000 209.414 152.916 -26.1569 94.8752 -188.694 -87.353 -93.6058 -31.6834 -170.548 PRESSAVG: 2406000 -43.1585 20.7847 15.0904 20.7847 35.8837 -25.847 15.0904 -25.847 25.3129 GPRESSAVG: 2406000 -43.5001 20.428 15.2126 21.0331 35.9709 -25.1512 14.9462 -25.8995 25.2039 TIMING: 2406000 CPU: 6600.84, 0.00259433/step Wall: 6600.84, 0.00259433/step, 1.86936 hours remaining, 209.152344 MB of memory in use. ENERGY: 2406000 584.5501 1786.3820 1737.9288 98.0997 -212345.2438 18246.9974 0.0000 0.0000 34643.0766 -155248.2092 300.4427 -189891.2859 -155155.7028 299.7123 -83.7540 -49.9428 561683.6971 6.0127 5.8916 PRESSURE: 2407000 164.482 33.196 -121.595 33.194 6.72472 -171.227 -121.596 -171.228 88.1645 GPRESSURE: 2407000 207.965 80.9344 -235.747 -28.3172 30.342 -135.992 -89.0714 -125.851 123.244 PRESSAVG: 2407000 4.85569 0.87507 22.6304 0.875114 24.0181 25.4509 22.6304 25.4509 -16.813 GPRESSAVG: 2407000 4.89563 1.49325 22.5695 0.682553 23.6607 25.1718 22.998 25.3353 -16.4448 TIMING: 2407000 CPU: 6603.41, 0.00257546/step Wall: 6603.41, 0.00257546/step, 1.85505 hours remaining, 209.152344 MB of memory in use. ENERGY: 2407000 600.3978 1769.3434 1727.2574 104.8960 -212185.7587 18419.8434 0.0000 0.0000 34371.2993 -155192.7215 298.0857 -189564.0208 -155106.7339 299.5157 86.4572 120.5168 562046.9150 4.0203 4.0372 PRESSURE: 2408000 245.952 16.6655 -110.091 16.6645 -257.264 -59.8246 -110.091 -59.8247 -265.332 GPRESSURE: 2408000 207.201 -144.934 -191.797 107.176 -123.494 -139.34 -114.909 -7.24129 -262.08 PRESSAVG: 2408000 3.75248 -27.1725 -14.8272 -27.1725 12.9278 -4.6254 -14.8271 -4.62537 -11.6354 GPRESSAVG: 2408000 3.81307 -28.4537 -14.8245 -27.0391 13.0177 -4.60879 -15.4067 -4.50808 -11.9253 TIMING: 2408000 CPU: 6605.99, 0.00257717/step Wall: 6605.99, 0.00257717/step, 1.85556 hours remaining, 209.152344 MB of memory in use. ENERGY: 2408000 604.2845 1762.4724 1725.9040 107.1138 -212085.6632 18173.1984 0.0000 0.0000 34542.8906 -155169.7994 299.5739 -189712.6901 -155076.1667 299.2585 -92.2150 -59.4578 562007.2950 1.6816 1.6351 LDB: ============= START OF LOAD BALANCING ============== 6610.02 LDB: ============== END OF LOAD BALANCING =============== 6610.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6610.02 LDB: ============= START OF LOAD BALANCING ============== 6610.28 LDB: Largest compute 5832 load 0.021841 is 18.3% of average load 0.119143 LDB: Average compute 0.001339 is 1.1% of average load 0.119143 LDB: TIME 6610.29 LOAD: AVG 0.119143 MAX 0.17015 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.895 MB LDB: TIME 6610.29 LOAD: AVG 0.119143 MAX 0.17015 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 6610.29 LOAD: AVG 0.119143 MAX 0.17015 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: ============== END OF LOAD BALANCING =============== 6610.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6610.29 PRESSURE: 2409000 -144.645 199.63 -114.407 199.63 -416.446 -95.2415 -114.407 -95.2407 -38.8351 GPRESSURE: 2409000 -129.515 197.828 -107.68 188.747 -378.392 -100.183 -106.429 -28.1173 11.2058 PRESSAVG: 2409000 22.7483 9.28748 -17.1772 9.28751 -47.337 4.8964 -17.1772 4.89633 30.1175 GPRESSAVG: 2409000 23.0947 9.5425 -16.8081 9.10985 -47.3913 4.68405 -17.0609 5.25165 29.9842 TIMING: 2409000 CPU: 6608.59, 0.00259782/step Wall: 6608.59, 0.00259782/step, 1.86971 hours remaining, 209.542969 MB of memory in use. ENERGY: 2409000 615.4351 1745.5191 1715.3110 103.1860 -211982.5477 17959.5865 0.0000 0.0000 34506.7264 -155336.7835 299.2602 -189843.5099 -155237.2552 300.2823 -199.9752 -165.5668 561115.3704 1.8429 1.8959 PRESSURE: 2410000 -68.1433 20.2157 -106.051 20.2163 -172.811 -69.8629 -106.052 -69.8622 -202.881 GPRESSURE: 2410000 -30.1398 -69.5644 -112.971 129.771 -202.909 -86.2778 -20.2399 -72.4806 -97.3149 PRESSAVG: 2410000 -37.1226 18.4744 -10.994 18.4745 6.49694 -24.4791 -10.994 -24.4791 33.378 GPRESSAVG: 2410000 -37.318 18.9126 -10.8321 18.5299 6.6423 -24.1593 -10.9463 -25.0691 33.3356 TIMING: 2410000 CPU: 6611.17, 0.00258092/step Wall: 6611.17, 0.00258092/step, 1.85683 hours remaining, 209.542969 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: 2410000 597.1704 1823.3681 1725.1578 98.4317 -212309.3526 18197.7824 0.0000 0.0000 34642.9802 -155224.4621 300.4419 -189867.4423 -155130.4180 299.4325 -147.9449 -110.1212 563744.7770 0.9175 0.8866 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2410000 WRITING VELOCITIES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2410000 WRITING COORDINATES TO RESTART FILE AT STEP 2410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2411000 4.43835 -120.229 4.48904 -120.228 44.0861 -66.522 4.48773 -66.523 -47.9366 GPRESSURE: 2411000 37.2436 -98.1364 -48.3639 -87.8723 37.3277 -99.9494 19.0822 -49.675 19.784 PRESSAVG: 2411000 9.15452 -20.8344 3.18664 -20.8344 0.450469 -23.6789 3.1866 -23.679 13.6183 GPRESSAVG: 2411000 9.02388 -20.6005 2.7232 -21.1467 0.569579 -23.9333 3.56464 -23.1521 13.8257 TIMING: 2411000 CPU: 6614.08, 0.00290881/step Wall: 6614.08, 0.00290881/step, 2.09192 hours remaining, 209.542969 MB of memory in use. ENERGY: 2411000 590.4601 1825.2238 1722.5823 110.8302 -212352.0339 18227.5084 0.0000 0.0000 34638.7077 -155236.7214 300.4048 -189875.4291 -155141.6603 299.5253 0.1960 31.4518 560679.7041 7.7411 7.8064 PRESSURE: 2412000 -3.31357 30.1119 170.973 30.1118 46.2498 84.1812 170.973 84.181 81.9557 GPRESSURE: 2412000 44.7346 -2.69648 167.749 13.4888 42.6504 181.349 172.127 10.3442 128.254 PRESSAVG: 2412000 -19.2659 -12.9899 10.106 -12.9899 37.0137 2.57632 10.106 2.57633 -18.0862 GPRESSAVG: 2412000 -18.6437 -13.0272 10.6127 -13.0995 36.909 2.91699 9.73539 2.15716 -18.4008 TIMING: 2412000 CPU: 6616.64, 0.00256413/step Wall: 6616.64, 0.00256413/step, 1.84332 hours remaining, 209.542969 MB of memory in use. ENERGY: 2412000 609.8993 1782.8698 1729.6056 90.1265 -211985.9935 18210.6416 0.0000 0.0000 34375.5529 -155187.2977 298.1226 -189562.8507 -155093.0395 299.7966 41.6306 71.8797 562067.0579 -0.1128 -0.0452 LDB: ============= START OF LOAD BALANCING ============== 6620.66 LDB: ============== END OF LOAD BALANCING =============== 6620.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6620.67 LDB: ============= START OF LOAD BALANCING ============== 6620.92 LDB: Largest compute 5844 load 0.020248 is 17.0% of average load 0.119098 LDB: Average compute 0.001340 is 1.1% of average load 0.119098 LDB: TIME 6620.93 LOAD: AVG 0.119098 MAX 0.168057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.402 MB LDB: TIME 6620.93 LOAD: AVG 0.119098 MAX 0.168057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 6620.93 LOAD: AVG 0.119098 MAX 0.168057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6620.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6620.93 PRESSURE: 2413000 -181.914 -104.253 -19.4506 -104.253 -146.423 -78.5721 -19.4501 -78.5727 -120.048 GPRESSURE: 2413000 -190.384 -118.895 11.5332 -61.0614 -64.6466 -80.7315 28.8624 -60.7898 -85.9387 PRESSAVG: 2413000 -39.931 -6.74677 -10.8949 -6.74677 27.917 -11.692 -10.8949 -11.692 3.38199 GPRESSAVG: 2413000 -40.4276 -6.77171 -11.2043 -6.68827 28.3946 -12.2637 -11.4137 -11.5875 3.43417 TIMING: 2413000 CPU: 6619.22, 0.00257962/step Wall: 6619.22, 0.00257962/step, 1.85374 hours remaining, 208.511719 MB of memory in use. ENERGY: 2413000 610.3265 1804.6333 1739.1402 94.2130 -212534.4130 18120.9517 0.0000 0.0000 34608.6135 -155556.5348 300.1438 -190165.1484 -155454.4132 299.2300 -149.4620 -113.6565 561301.9825 -2.8773 -2.8663 PRESSURE: 2414000 24.1543 -18.2559 25.8186 -18.2556 -19.4234 204.995 25.8182 204.995 57.1429 GPRESSURE: 2414000 105.593 -26.3666 -58.3929 -68.6864 -11.3816 154.762 69.5097 225.86 74.8265 PRESSAVG: 2414000 -0.489236 -47.9147 18.0003 -47.9147 -2.63739 9.57456 18.0003 9.5746 -3.97722 GPRESSAVG: 2414000 -0.554377 -48.2104 17.9792 -48.0906 -2.50347 9.76697 18.4988 10.2417 -3.73288 TIMING: 2414000 CPU: 6621.8, 0.00257565/step Wall: 6621.8, 0.00257565/step, 1.85018 hours remaining, 208.582031 MB of memory in use. ENERGY: 2414000 604.5764 1761.9418 1722.8200 87.5571 -212773.3961 18369.4621 0.0000 0.0000 34456.9528 -155770.0859 298.8286 -190227.0387 -155684.1447 298.4282 20.6246 56.3460 561590.1228 -2.3679 -2.2636 PRESSURE: 2415000 -198.725 40.4621 123.344 40.462 -10.0911 -85.6098 123.344 -85.6107 109.601 GPRESSURE: 2415000 -93.5514 -24.3334 128.993 44.5704 13.1756 19.4366 110.485 -187.095 71.9135 PRESSAVG: 2415000 20.5231 -8.1553 7.17753 -8.15529 -14.0102 -18.4966 7.17753 -18.4966 -16.384 GPRESSAVG: 2415000 20.4628 -8.11635 7.64642 -7.62359 -14.1896 -18.5747 6.66791 -18.6958 -16.1972 TIMING: 2415000 CPU: 6624.38, 0.00257954/step Wall: 6624.38, 0.00257954/step, 1.85225 hours remaining, 208.582031 MB of memory in use. ENERGY: 2415000 617.6609 1789.7039 1740.1036 91.8448 -212231.5227 18248.0709 0.0000 0.0000 34469.2692 -155274.8694 298.9354 -189744.1386 -155183.6641 298.6272 -33.0717 -2.8208 562204.1840 -3.2904 -3.3080 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 -49.9513 213.839 -37.4667 213.839 -0.199226 -81.4417 -37.4658 -81.4415 -80.4636 GPRESSURE: 2416000 -89.8299 181.498 -6.32246 147.508 36.0159 -170.364 -47.8773 -55.8276 22.1186 PRESSAVG: 2416000 -32.4353 -7.52424 14.8325 -7.52426 10.98 15.359 14.8326 15.359 32.3031 GPRESSAVG: 2416000 -32.5406 -7.60318 15.1643 -7.45528 10.9244 15.1459 14.6848 16.0426 32.4927 TIMING: 2416000 CPU: 6627.04, 0.00266705/step Wall: 6627.04, 0.00266705/step, 1.91435 hours remaining, 208.582031 MB of memory in use. ENERGY: 2416000 600.2044 1769.6608 1714.9817 96.1750 -212721.5765 18316.8210 0.0000 0.0000 34388.0959 -155835.6376 298.2314 -190223.7336 -155734.7031 299.2420 -43.5381 -10.5651 559650.4185 3.6159 3.6255 LDB: ============= START OF LOAD BALANCING ============== 6631.07 LDB: ============== END OF LOAD BALANCING =============== 6631.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6631.07 LDB: ============= START OF LOAD BALANCING ============== 6631.33 LDB: Largest compute 5843 load 0.021407 is 18.0% of average load 0.119078 LDB: Average compute 0.001345 is 1.1% of average load 0.119078 LDB: TIME 6631.33 LOAD: AVG 0.119078 MAX 0.169635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.344 MB LDB: TIME 6631.33 LOAD: AVG 0.119078 MAX 0.169635 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: TIME 6631.33 LOAD: AVG 0.119078 MAX 0.169635 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6631.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6631.34 PRESSURE: 2417000 17.6282 -115.04 105.05 -115.039 -106.438 -39.4334 105.051 -39.4336 50.8273 GPRESSURE: 2417000 37.2858 -106.94 83.1844 -90.9896 -136.756 -72.2704 138.539 51.6404 152.761 PRESSAVG: 2417000 17.673 -8.03464 -9.35238 -8.03463 4.83789 -8.27883 -9.35237 -8.27886 -19.2211 GPRESSAVG: 2417000 17.7417 -7.69359 -9.91775 -8.09298 4.75639 -8.32385 -8.67141 -8.47114 -19.0496 TIMING: 2417000 CPU: 6629.63, 0.0025892/step Wall: 6629.63, 0.0025892/step, 1.85775 hours remaining, 210.386719 MB of memory in use. ENERGY: 2417000 573.0934 1861.1285 1731.9575 106.7844 -212489.0868 18262.0863 0.0000 0.0000 34416.8351 -155537.2016 298.4806 -189954.0367 -155450.0914 298.3398 -12.6609 17.7636 561065.5385 1.0966 1.1495 PRESSURE: 2418000 307.007 -94.9327 24.6604 -94.9332 -51.4472 82.8304 24.6596 82.8295 14.6238 GPRESSURE: 2418000 328.794 -51.1508 31.3285 -135.03 -9.15348 28.9338 -5.65609 139.648 38.3352 PRESSAVG: 2418000 -13.4886 -24.5295 7.31013 -24.5295 -0.81944 -0.0414668 7.31016 -0.0415011 12.4591 GPRESSAVG: 2418000 -13.058 -24.33 7.48176 -24.935 -0.819838 0.190392 6.78759 -0.0602183 12.0707 TIMING: 2418000 CPU: 6632.21, 0.00258374/step Wall: 6632.21, 0.00258374/step, 1.85312 hours remaining, 210.453125 MB of memory in use. ENERGY: 2418000 567.0178 1811.3900 1740.9235 110.9909 -212316.4893 18340.5755 0.0000 0.0000 34406.7758 -155338.8159 298.3934 -189745.5917 -155243.1634 298.7911 90.0613 119.3253 562249.7398 -0.6163 -0.6024 PRESSURE: 2419000 173.236 -84.2077 -58.8412 -84.2064 68.7644 220.787 -58.841 220.788 -38.1009 GPRESSURE: 2419000 158.9 8.87411 -18.2954 -103.766 155.802 205.745 -138.85 234.751 -27.5605 PRESSAVG: 2419000 24.3982 -22.0252 -48.4035 -22.0252 2.04125 25.9799 -48.4035 25.9799 -1.95199 GPRESSAVG: 2419000 24.264 -22.2768 -48.5615 -21.8314 2.21025 26.0122 -47.9769 26.027 -2.14521 TIMING: 2419000 CPU: 6634.8, 0.00258563/step Wall: 6634.8, 0.00258563/step, 1.85375 hours remaining, 210.453125 MB of memory in use. ENERGY: 2419000 613.2165 1760.4370 1733.6624 105.4907 -212721.0732 18347.3710 0.0000 0.0000 34458.7797 -155702.1159 298.8444 -190160.8956 -155608.8223 298.7348 67.9666 95.7137 560831.9273 8.1625 8.1097 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2420000 WRITING COORDINATES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2420000 -161.486 -45.3625 25.8312 -45.3629 29.4141 191.049 25.8304 191.05 -242.597 GPRESSURE: 2420000 -159.889 -92.5122 -9.9467 -31.7547 83.3042 150.597 13.865 237.926 -188.767 PRESSAVG: 2420000 22.6797 -16.6003 -4.24424 -16.6003 4.46842 22.8073 -4.24423 22.8073 -25.2716 GPRESSAVG: 2420000 22.7538 -16.7539 -4.38527 -16.4371 4.42475 22.9253 -4.54095 22.7014 -25.426 TIMING: 2420000 CPU: 6637.39, 0.00259432/step Wall: 6637.39, 0.00259432/step, 1.85926 hours remaining, 210.453125 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: 2420000 611.7972 1767.1372 1720.9943 102.6254 -212642.3542 18286.8049 0.0000 0.0000 34267.0134 -155885.9817 297.1813 -190152.9951 -155789.4459 298.0631 -124.8898 -88.4508 561329.4588 0.6255 0.5842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2420000 WRITING VELOCITIES TO RESTART FILE AT STEP 2420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6641.43 LDB: ============== END OF LOAD BALANCING =============== 6641.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6641.43 LDB: ============= START OF LOAD BALANCING ============== 6641.69 LDB: Largest compute 5843 load 0.022841 is 19.2% of average load 0.119086 LDB: Average compute 0.001346 is 1.1% of average load 0.119086 LDB: TIME 6641.69 LOAD: AVG 0.119086 MAX 0.166492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.809 MB LDB: TIME 6641.69 LOAD: AVG 0.119086 MAX 0.166492 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: TIME 6641.69 LOAD: AVG 0.119086 MAX 0.166492 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.809 MB LDB: ============== END OF LOAD BALANCING =============== 6641.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6641.7 PRESSURE: 2421000 -107.047 47.7272 -83.8937 47.7277 -159.281 -51.7472 -83.8938 -51.7473 -237.438 GPRESSURE: 2421000 -65.8602 125.659 -163.158 5.02813 -126.567 -19.9243 -32.7508 -12.5563 -209.6 PRESSAVG: 2421000 6.3087 -23.4077 14.1353 -23.4077 10.1452 6.2024 14.1352 6.20237 -31.4428 GPRESSAVG: 2421000 6.06549 -23.2731 13.8548 -23.255 9.99849 6.04657 14.778 5.86972 -30.9219 TIMING: 2421000 CPU: 6639.99, 0.00259474/step Wall: 6639.99, 0.00259474/step, 1.85884 hours remaining, 208.347656 MB of memory in use. ENERGY: 2421000 612.5488 1793.2580 1721.3596 108.0363 -212447.0674 18195.8534 0.0000 0.0000 34228.8833 -155787.1280 296.8506 -190016.0113 -155695.3949 297.6900 -167.9221 -134.0091 561441.7121 -4.9963 -4.9527 PRESSURE: 2422000 -96.3177 -52.0177 -273.96 -52.0175 441.899 17.0209 -273.959 17.0204 253.916 GPRESSURE: 2422000 -32.2646 -50.6669 -253.654 -12.3733 462.749 1.62879 -163.121 21.0489 269.659 PRESSAVG: 2422000 -13.6861 -2.57419 -34.6577 -2.57419 7.14651 1.31192 -34.6577 1.31193 2.77061 GPRESSAVG: 2422000 -13.6169 -2.40257 -34.4354 -2.90574 7.18158 1.32381 -34.7547 1.45182 2.49729 TIMING: 2422000 CPU: 6642.57, 0.0025801/step Wall: 6642.57, 0.0025801/step, 1.84764 hours remaining, 208.347656 MB of memory in use. ENERGY: 2422000 558.9930 1745.3326 1742.8365 108.7117 -212560.5839 18377.7114 0.0000 0.0000 34464.8336 -155562.1651 298.8969 -190026.9987 -155473.6891 298.1207 199.8324 233.3812 559936.9167 -1.2563 -1.3127 PRESSURE: 2423000 -33.538 46.0392 27.3382 46.0396 -129.188 15.0135 27.3386 15.0145 232.468 GPRESSURE: 2423000 19.0357 16.5351 114.271 39.8473 -134.519 62.9832 -5.86759 -33.2768 273.533 PRESSAVG: 2423000 -0.494926 4.31284 6.72581 4.31282 -33.8947 -5.36841 6.72578 -5.3685 45.4023 GPRESSAVG: 2423000 -0.500243 4.5018 6.52448 4.15583 -33.9141 -5.66992 6.46369 -4.50138 45.6368 TIMING: 2423000 CPU: 6645.15, 0.00257791/step Wall: 6645.15, 0.00257792/step, 1.84536 hours remaining, 208.347656 MB of memory in use. ENERGY: 2423000 610.6147 1736.0056 1737.9274 114.0726 -212137.7197 18298.0011 0.0000 0.0000 34335.2970 -155305.8013 297.7735 -189641.0983 -155210.7735 298.5909 23.2474 52.6832 563688.9535 3.6709 3.7408 PRESSURE: 2424000 -144.644 -31.7098 -82.4143 -31.7106 9.08939 -136.007 -82.4137 -136.006 -102.402 GPRESSURE: 2424000 -137.527 53.1704 -82.1072 -107.235 93.1584 -64.7622 -33.8628 -83.2075 -98.5422 PRESSAVG: 2424000 33.5093 -14.064 24.3326 -14.064 -49.7695 -17.0246 24.3326 -17.0247 21.8026 GPRESSAVG: 2424000 33.604 -13.9075 24.2664 -14.0786 -49.6378 -16.8856 24.635 -17.6873 21.6374 TIMING: 2424000 CPU: 6647.73, 0.00258589/step Wall: 6647.73, 0.00258589/step, 1.85035 hours remaining, 208.347656 MB of memory in use. ENERGY: 2424000 582.2067 1773.6458 1723.4860 102.9769 -212168.1040 18114.1739 0.0000 0.0000 34351.3839 -155520.2308 297.9130 -189871.6147 -155424.6277 299.3627 -79.3188 -47.6368 561783.0052 1.8475 1.8679 LDB: ============= START OF LOAD BALANCING ============== 6651.76 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6651.76 LDB: =============== DONE WITH MIGRATION ================ 6651.77 LDB: ============= START OF LOAD BALANCING ============== 6652.02 LDB: Largest compute 5843 load 0.021753 is 18.2% of average load 0.119198 LDB: Average compute 0.001342 is 1.1% of average load 0.119198 LDB: TIME 6652.03 LOAD: AVG 0.119198 MAX 0.172539 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.398 MB LDB: TIME 6652.03 LOAD: AVG 0.119198 MAX 0.172539 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: TIME 6652.03 LOAD: AVG 0.119198 MAX 0.172539 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.602 MB LDB: ============== END OF LOAD BALANCING =============== 6652.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6652.03 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2425000 WRITING COORDINATES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2425000 -154.29 -73.2815 102.96 -73.2814 -27.1933 253.653 102.961 253.654 -35.8704 GPRESSURE: 2425000 -110.266 -116.309 147.134 -82.352 -13.5532 273.729 -33.7177 204.643 7.25344 PRESSAVG: 2425000 -28.0787 7.7715 -4.90718 7.7715 56.9888 -1.4955 -4.90719 -1.49543 -24.3378 GPRESSAVG: 2425000 -28.0474 8.25572 -4.81075 7.52985 56.7186 -1.22816 -5.21229 -1.33591 -24.0421 TIMING: 2425000 CPU: 6650.33, 0.00259776/step Wall: 6650.33, 0.00259776/step, 1.85812 hours remaining, 210.003906 MB of memory in use. ENERGY: 2425000 587.1776 1751.2474 1739.8125 96.9881 -212140.5964 18180.6416 0.0000 0.0000 34435.3250 -155349.4042 298.6410 -189784.7292 -155255.7281 298.7917 -72.4511 -38.8554 562072.9122 1.5241 1.5431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2425000 WRITING VELOCITIES TO RESTART FILE AT STEP 2425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2426000 -144.8 -64.5805 -179.436 -64.5807 -191.331 59.737 -179.437 59.7364 118.399 GPRESSURE: 2426000 -137.105 -113.534 -169.576 -99.5737 -146.718 0.846956 -108.811 107.093 153.05 PRESSAVG: 2426000 10.2992 -24.3513 -43.6847 -24.3513 9.36105 1.19578 -43.6847 1.19581 -16.6171 GPRESSAVG: 2426000 10.3642 -24.4343 -43.5719 -23.9496 9.50335 0.647931 -43.3047 1.36358 -16.7127 TIMING: 2426000 CPU: 6652.91, 0.00258165/step Wall: 6652.91, 0.00258165/step, 1.84588 hours remaining, 210.003906 MB of memory in use. ENERGY: 2426000 618.2535 1777.7488 1709.5008 99.1518 -212549.4182 18195.3708 0.0000 0.0000 34507.0270 -155642.3655 299.2628 -190149.3925 -155554.1704 299.0818 -72.5771 -43.5909 562712.3398 1.0144 1.0516 PRESSURE: 2427000 -76.8825 -8.96619 182.317 -8.96769 -153.456 -52.0752 182.316 -52.0742 -265.12 GPRESSURE: 2427000 -141.13 -18.3407 196.96 -40.3672 -43.7265 -98.5846 122.907 -103.405 -202.638 PRESSAVG: 2427000 10.8655 3.18989 -13.0749 3.18989 -13.2624 -18.0396 -13.0749 -18.0396 -1.45288 GPRESSAVG: 2427000 10.5917 2.91409 -12.5303 3.39646 -12.9243 -17.6513 -13.0428 -18.1538 -1.84301 TIMING: 2427000 CPU: 6655.48, 0.00257142/step Wall: 6655.48, 0.00257142/step, 1.83785 hours remaining, 210.003906 MB of memory in use. ENERGY: 2427000 607.0703 1787.5112 1727.0871 103.1678 -212369.8454 18174.6380 0.0000 0.0000 34613.9227 -155356.4484 300.1899 -189970.3710 -155254.2744 298.6229 -165.1528 -129.1646 562440.0474 -1.2833 -1.3919 PRESSURE: 2428000 -172.031 6.28443 -1.34103 6.28352 -32.4158 41.2856 -1.3403 41.2869 -42.4943 GPRESSURE: 2428000 -127.403 9.04629 -15.3984 36.3386 -69.5193 101.369 39.9782 -9.17652 40.4563 PRESSAVG: 2428000 -17.8121 -14.3176 9.29997 -14.3176 4.15731 12.0361 9.29999 12.0361 12.4565 GPRESSAVG: 2428000 -17.4828 -14.5852 8.79542 -14.8666 3.80272 12.2994 9.20209 11.8532 12.3355 TIMING: 2428000 CPU: 6658.05, 0.00256822/step Wall: 6658.05, 0.00256822/step, 1.83485 hours remaining, 210.003906 MB of memory in use. ENERGY: 2428000 609.3353 1791.6846 1716.3211 114.0671 -211901.9063 18007.2887 0.0000 0.0000 34397.4779 -155265.7316 298.3128 -189663.2095 -155169.4576 299.0924 -82.3138 -52.1554 561562.9943 -0.3994 -0.4482 LDB: ============= START OF LOAD BALANCING ============== 6662.08 LDB: ============== END OF LOAD BALANCING =============== 6662.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6662.08 LDB: ============= START OF LOAD BALANCING ============== 6662.34 LDB: Largest compute 5843 load 0.021142 is 17.8% of average load 0.119026 LDB: Average compute 0.001341 is 1.1% of average load 0.119026 LDB: TIME 6662.34 LOAD: AVG 0.119026 MAX 0.170363 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.402 MB LDB: TIME 6662.34 LOAD: AVG 0.119026 MAX 0.170363 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 6662.35 LOAD: AVG 0.119026 MAX 0.170363 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: ============== END OF LOAD BALANCING =============== 6662.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6662.35 PRESSURE: 2429000 72.1569 109.438 29.8728 109.439 39.9088 -26.5761 29.8726 -26.5767 169.184 GPRESSURE: 2429000 88.4604 139.267 38.6053 104.601 133.653 -164.927 40.0464 -66.1242 158.698 PRESSAVG: 2429000 5.78508 -9.60699 9.76963 -9.60696 21.0778 4.16228 9.76964 4.16227 -29.6106 GPRESSAVG: 2429000 5.37652 -9.33828 9.50669 -9.05088 21.0543 3.66015 9.6985 4.1155 -29.267 TIMING: 2429000 CPU: 6660.64, 0.00259057/step Wall: 6660.64, 0.00259057/step, 1.8501 hours remaining, 207.632812 MB of memory in use. ENERGY: 2429000 625.7724 1752.3273 1710.0067 104.5548 -212350.4525 18351.5242 0.0000 0.0000 34399.0833 -155407.1836 298.3267 -189806.2669 -155313.4005 299.3149 93.7501 126.9370 561344.0438 -0.9159 -0.9454 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2430000 WRITING COORDINATES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2430000 -224.445 -44.9706 -173.732 -44.9716 -7.97459 78.8459 -173.732 78.8455 -88.8353 GPRESSURE: 2430000 -161.094 -118.485 -180.119 -24.414 -19.9179 62.4544 -107.792 0.375375 -40.8809 PRESSAVG: 2430000 5.25204 11.7274 27.7147 11.7273 0.408652 1.62345 27.7146 1.62348 -8.93551 GPRESSAVG: 2430000 5.1761 11.4491 28.1559 12.0157 0.379885 1.44365 27.9969 1.80418 -8.9429 TIMING: 2430000 CPU: 6663.31, 0.0026621/step Wall: 6663.31, 0.0026621/step, 1.90045 hours remaining, 207.960938 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: 2430000 594.5096 1804.1939 1732.6383 111.2816 -211921.4336 17918.9080 0.0000 0.0000 34629.4742 -155130.4279 300.3248 -189759.9021 -155034.7194 298.7781 -107.0849 -73.9641 562700.0313 -1.0916 -1.1290 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2430000 WRITING VELOCITIES TO RESTART FILE AT STEP 2430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2431000 -159.429 -144.491 -66.5701 -144.492 -86.7411 -151.253 -66.5695 -151.255 116.547 GPRESSURE: 2431000 -82.5311 -172.199 -96.989 -91.113 -22.4382 -159.08 -17.6492 -183.152 85.4782 PRESSAVG: 2431000 7.71104 -21.0721 -22.9859 -21.0721 -15.4412 -13.9919 -22.9859 -13.9919 -9.28013 GPRESSAVG: 2431000 7.85107 -20.7619 -22.8711 -21.3883 -15.2807 -13.8849 -23.4046 -13.9572 -9.57651 TIMING: 2431000 CPU: 6665.89, 0.0025806/step Wall: 6665.89, 0.0025806/step, 1.84154 hours remaining, 207.960938 MB of memory in use. ENERGY: 2431000 613.8250 1761.6075 1747.4436 97.5017 -212281.9787 18303.7467 0.0000 0.0000 34476.0781 -155281.7762 298.9944 -189757.8543 -155191.2098 299.7218 -43.2077 -6.4970 563947.5857 -5.6701 -5.6687 PRESSURE: 2432000 -298.179 60.2834 -67.5859 60.2824 211.999 9.29882 -67.5863 9.29882 -367.458 GPRESSURE: 2432000 -295.024 55.4337 -130.746 50.0833 225.544 -20.9206 10.0881 4.49774 -301.114 PRESSAVG: 2432000 9.25264 4.85225 -9.95218 4.85225 0.212557 13.5953 -9.95218 13.5952 3.32899 GPRESSAVG: 2432000 9.31436 4.93836 -10.2421 4.65014 -0.0259786 13.5862 -9.93584 13.5836 3.53661 TIMING: 2432000 CPU: 6668.46, 0.00257401/step Wall: 6668.46, 0.00257401/step, 1.83613 hours remaining, 207.960938 MB of memory in use. ENERGY: 2432000 577.7654 1769.7994 1741.3625 91.0461 -212273.1509 17948.7479 0.0000 0.0000 34573.9341 -155570.4956 299.8431 -190144.4297 -155473.0120 299.1995 -151.2128 -123.5313 562615.7504 4.2647 4.2750 LDB: ============= START OF LOAD BALANCING ============== 6672.49 LDB: ============== END OF LOAD BALANCING =============== 6672.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6672.49 LDB: ============= START OF LOAD BALANCING ============== 6672.75 LDB: Largest compute 5843 load 0.023237 is 19.5% of average load 0.119037 LDB: Average compute 0.001350 is 1.1% of average load 0.119037 LDB: TIME 6672.75 LOAD: AVG 0.119037 MAX 0.165785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.426 MB LDB: TIME 6672.75 LOAD: AVG 0.119037 MAX 0.165785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: TIME 6672.75 LOAD: AVG 0.119037 MAX 0.165785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: ============== END OF LOAD BALANCING =============== 6672.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6672.76 PRESSURE: 2433000 -392.638 -33.4975 109.1 -33.4961 -29.4001 -35.4912 109.1 -35.4924 -206.111 GPRESSURE: 2433000 -355.768 -35.9836 137.242 21.2837 -8.94267 33.9055 46.3093 -19.2212 -171.337 PRESSAVG: 2433000 4.86778 -11.9768 -13.4883 -11.9768 8.05592 49.2733 -13.4883 49.2732 -8.56544 GPRESSAVG: 2433000 4.63272 -12.2727 -13.6464 -11.3694 8.15274 49.3089 -13.4477 49.2059 -8.64705 TIMING: 2433000 CPU: 6671.05, 0.00259039/step Wall: 6671.05, 0.00259039/step, 1.84709 hours remaining, 209.859375 MB of memory in use. ENERGY: 2433000 624.5017 1776.0970 1718.6469 80.4332 -212575.5216 18217.0694 0.0000 0.0000 34528.4607 -155630.3128 299.4487 -190158.7735 -155537.8404 298.8621 -209.3831 -178.6827 563043.5578 1.4528 1.3795 PRESSURE: 2434000 -194.602 -106.064 107.008 -106.064 32.7156 43.1285 107.007 43.1275 165.77 GPRESSURE: 2434000 -161.646 -4.69595 71.4082 -175.296 70.0371 7.91407 165.086 28.2892 190.28 PRESSAVG: 2434000 -12.2991 16.348 3.32496 16.348 18.4074 32.173 3.32493 32.1731 -14.0526 GPRESSAVG: 2434000 -12.1742 16.712 3.21231 15.878 18.3285 32.3293 3.38105 31.7524 -14.265 TIMING: 2434000 CPU: 6673.64, 0.00258716/step Wall: 6673.64, 0.00258716/step, 1.84407 hours remaining, 209.929688 MB of memory in use. ENERGY: 2434000 612.4790 1788.1695 1731.0114 93.7274 -212746.7530 18527.8319 0.0000 0.0000 34324.4142 -155669.1196 297.6791 -189993.5338 -155574.9284 298.1559 1.2943 32.8904 563805.2488 -2.6481 -2.7035 PRESSURE: 2435000 109.576 -141.695 59.8994 -141.694 145.168 33.9942 59.9001 33.994 -37.3945 GPRESSURE: 2435000 158.394 -111.783 147.768 -159.885 152.104 -37.0327 11.356 73.4952 11.738 PRESSAVG: 2435000 0.502968 -0.678652 19.353 -0.678705 12.8372 -14.5227 19.3529 -14.5227 -5.83467 GPRESSAVG: 2435000 0.130431 -0.476323 19.6971 -1.11332 13.1219 -14.7843 19.6731 -13.7777 -5.70805 TIMING: 2435000 CPU: 6676.23, 0.00258906/step Wall: 6676.23, 0.00258906/step, 1.84471 hours remaining, 209.929688 MB of memory in use. ENERGY: 2435000 559.5233 1739.1325 1748.1767 91.8741 -212705.6298 18587.5793 0.0000 0.0000 34466.8842 -155512.4597 298.9147 -189979.3439 -155418.6943 298.0587 72.4498 107.4121 562039.8829 2.5018 2.5148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2435000 WRITING VELOCITIES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2435000 WRITING COORDINATES TO RESTART FILE AT STEP 2435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2436000 -37.7677 102.857 -84.764 102.855 -65.6825 18.4818 -84.7648 18.4818 -116.767 GPRESSURE: 2436000 -49.5811 100.578 -115.264 113.613 0.531105 32.8546 -12.9678 16.3409 -88.6958 PRESSAVG: 2436000 -3.25991 -22.8225 -6.21357 -22.8226 27.3271 4.61331 -6.21358 4.61328 -21.5566 GPRESSAVG: 2436000 -3.08373 -23.4123 -6.50384 -22.6078 27.2375 4.86788 -6.71794 4.40381 -21.4521 TIMING: 2436000 CPU: 6678.82, 0.00259284/step Wall: 6678.82, 0.00259284/step, 1.84668 hours remaining, 209.929688 MB of memory in use. ENERGY: 2436000 695.7082 1772.1126 1735.4323 109.0061 -212566.8620 18277.8253 0.0000 0.0000 34548.5662 -155428.2114 299.6231 -189976.7776 -155340.4939 299.0968 -73.4058 -45.9153 561404.4852 0.8369 0.9006 LDB: ============= START OF LOAD BALANCING ============== 6682.85 LDB: ============== END OF LOAD BALANCING =============== 6682.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6682.85 LDB: ============= START OF LOAD BALANCING ============== 6683.11 LDB: Largest compute 5843 load 0.022074 is 18.5% of average load 0.119066 LDB: Average compute 0.001347 is 1.1% of average load 0.119066 LDB: TIME 6683.11 LOAD: AVG 0.119066 MAX 0.169477 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 6683.11 LOAD: AVG 0.119066 MAX 0.169477 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 6683.11 LOAD: AVG 0.119066 MAX 0.169477 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6683.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6683.12 PRESSURE: 2437000 197.044 -80.1743 29.6079 -80.1756 17.4805 -128.454 29.6076 -128.453 81.1231 GPRESSURE: 2437000 254.743 -37.0787 45.3758 2.40054 32.8589 -113.453 39.514 -85.3439 107.876 PRESSAVG: 2437000 -1.89063 -28.2226 -0.617903 -28.2226 8.63277 8.44177 -0.617861 8.44169 -8.03654 GPRESSAVG: 2437000 -1.47717 -27.9321 -0.586866 -27.9164 8.29259 8.282 -0.371909 8.85072 -7.93306 TIMING: 2437000 CPU: 6681.41, 0.0025945/step Wall: 6681.41, 0.0025945/step, 1.84714 hours remaining, 209.980469 MB of memory in use. ENERGY: 2437000 564.2504 1816.6518 1729.8019 93.4532 -212573.5481 18430.7994 0.0000 0.0000 34886.8283 -155051.7630 302.5567 -189938.5913 -154954.0408 299.8392 98.5491 131.8262 562893.5496 -0.4315 -0.3725 PRESSURE: 2438000 -30.5577 -26.5972 82.0078 -26.5982 124.917 -1.9101 82.0076 -1.90965 135.143 GPRESSURE: 2438000 -11.6303 -90.8794 99.106 -1.83445 190.627 5.99811 -49.0027 10.6782 145.972 PRESSAVG: 2438000 13.4929 13.1049 5.22836 13.1049 -4.60054 3.28287 5.22832 3.28285 -12.4686 GPRESSAVG: 2438000 13.2995 12.9176 5.17981 12.9011 -4.60386 3.71728 5.18048 2.95296 -12.3145 TIMING: 2438000 CPU: 6684, 0.00258302/step Wall: 6684, 0.00258302/step, 1.83825 hours remaining, 209.988281 MB of memory in use. ENERGY: 2438000 603.8924 1767.7249 1726.9679 115.0785 -212613.8757 18371.8324 0.0000 0.0000 34664.4280 -155363.9517 300.6279 -190028.3796 -155261.5102 299.5490 76.5008 108.3231 562425.5814 -1.1921 -1.2063 PRESSURE: 2439000 -12.7669 64.5687 -65.6997 64.5696 47.4261 99.3705 -65.7003 99.3699 219.762 GPRESSURE: 2439000 78.6106 45.687 -106.002 76.3945 10.4444 58.7772 -77.3803 53.6868 257.976 PRESSAVG: 2439000 51.1103 49.6308 4.26466 49.6309 -25.3099 34.3254 4.26468 34.3254 -22.4559 GPRESSAVG: 2439000 51.2761 49.6185 4.01993 49.5677 -25.4606 34.3543 4.0348 34.3158 -22.3804 TIMING: 2439000 CPU: 6686.57, 0.00257708/step Wall: 6686.57, 0.00257708/step, 1.83331 hours remaining, 209.988281 MB of memory in use. ENERGY: 2439000 612.1776 1807.2641 1734.0163 109.8528 -212435.5174 18387.2170 0.0000 0.0000 34662.1456 -155122.8439 300.6081 -189784.9895 -155031.0286 299.1937 84.8071 115.6771 560412.3276 1.1148 1.1451 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 123.944 32.1421 -89.5767 32.1425 -11.3238 107.244 -89.5766 107.245 -86.0861 GPRESSURE: 2440000 165.823 -12.7232 -100.968 42.5848 -13.4358 72.2848 -96.8139 187.031 -26.7048 PRESSAVG: 2440000 11.0667 2.47498 -18.0235 2.47498 -16.6155 -17.851 -18.0235 -17.851 18.6302 GPRESSAVG: 2440000 10.6831 2.7563 -17.9359 2.78994 -16.3201 -17.4569 -17.7311 -17.4974 18.748 TIMING: 2440000 CPU: 6689.56, 0.00298182/step Wall: 6689.56, 0.00298182/step, 2.1204 hours remaining, 209.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2440000 591.4152 1839.4278 1733.1229 103.5196 -212334.8306 18321.9128 0.0000 0.0000 34616.1791 -155129.2532 300.2095 -189745.4323 -155040.4595 299.7858 8.8446 41.8943 561250.3301 4.3605 4.3703 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2440000 LDB: ============= START OF LOAD BALANCING ============== 6693.59 LDB: ============== END OF LOAD BALANCING =============== 6693.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6693.59 LDB: ============= START OF LOAD BALANCING ============== 6693.85 LDB: Largest compute 5843 load 0.022157 is 18.6% of average load 0.119025 LDB: Average compute 0.001342 is 1.1% of average load 0.119025 LDB: TIME 6693.86 LOAD: AVG 0.119025 MAX 0.173201 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.172 MB LDB: TIME 6693.86 LOAD: AVG 0.119025 MAX 0.173201 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.316 MB LDB: TIME 6693.86 LOAD: AVG 0.119025 MAX 0.173201 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.316 MB LDB: ============== END OF LOAD BALANCING =============== 6693.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6693.86 PRESSURE: 2441000 -11.4115 -22.9806 -111.612 -22.9806 -114.871 9.27439 -111.612 9.27379 129.988 GPRESSURE: 2441000 10.3603 -57.2782 -75.1498 -14.3894 -44.129 -48.2795 -180.495 -22.4436 142.613 PRESSAVG: 2441000 -14.3202 1.38746 -29.13 1.38748 -3.00491 14.6932 -29.13 14.6933 7.56906 GPRESSAVG: 2441000 -14.2806 1.81193 -28.9784 1.10942 -2.8831 14.3332 -29.1947 14.4268 7.56271 TIMING: 2441000 CPU: 6692.15, 0.00259804/step Wall: 6692.15, 0.00259804/step, 1.84678 hours remaining, 208.945312 MB of memory in use. ENERGY: 2441000 623.2865 1803.5406 1703.5095 90.2098 -212784.2300 18366.7421 0.0000 0.0000 34682.6537 -155514.2878 300.7860 -190196.9415 -155420.6832 299.4155 1.2351 36.2815 562202.0826 -3.2520 -3.2003 PRESSURE: 2442000 -55.0847 155.106 49.7356 155.107 95.9884 36.566 49.7356 36.5638 48.1383 GPRESSURE: 2442000 -29.8759 154.164 25.6972 166.737 148.643 107.522 67.5663 -40.597 76.3335 PRESSAVG: 2442000 -20.2546 18.2676 14.3794 18.2676 -20.829 -15.3137 14.3793 -15.3137 49.8899 GPRESSAVG: 2442000 -20.0602 17.7434 14.359 18.8211 -20.9404 -14.9728 14.6232 -15.2312 49.7313 TIMING: 2442000 CPU: 6694.73, 0.00257464/step Wall: 6694.73, 0.00257464/step, 1.82943 hours remaining, 209.148438 MB of memory in use. ENERGY: 2442000 564.8789 1811.5237 1738.3001 94.4658 -213066.7468 18676.3859 0.0000 0.0000 34343.6817 -155837.5107 297.8462 -190181.1924 -155745.0440 298.6878 29.6807 65.0335 562495.5134 2.9354 2.9102 PRESSURE: 2443000 170.822 -6.86161 -210.31 -6.86176 -77.4827 1.46454 -210.311 1.4659 -19.5226 GPRESSURE: 2443000 188.745 -83.8072 -154.655 -52.9014 -34.9739 -85.2116 -199.14 -9.13654 13.7653 PRESSAVG: 2443000 7.35655 21.0098 10.1772 21.0099 3.46075 -15.6818 10.1772 -15.6818 8.99177 GPRESSAVG: 2443000 7.35097 20.9799 10.5662 20.7145 3.28266 -15.966 9.7797 -15.7867 9.08768 TIMING: 2443000 CPU: 6697.31, 0.00258189/step Wall: 6697.31, 0.00258189/step, 1.83386 hours remaining, 209.148438 MB of memory in use. ENERGY: 2443000 563.2682 1803.9567 1723.8560 97.9687 -212779.4954 18518.1791 0.0000 0.0000 34202.9884 -155869.2784 296.6261 -190072.2668 -155781.4830 298.1409 24.6056 55.8456 562759.9077 6.6030 6.5738 PRESSURE: 2444000 -105.793 100.065 143.259 100.066 -99.3816 -39.0575 143.258 -39.0563 -168.698 GPRESSURE: 2444000 -37.0458 52.8417 207.685 118.853 -104.741 -5.13433 58.8687 32.2632 -130.957 PRESSAVG: 2444000 -10.6674 11.857 -16.7328 11.8571 3.80677 -24.2684 -16.7328 -24.2684 9.59323 GPRESSAVG: 2444000 -10.4138 11.6658 -16.9653 12.3459 3.6616 -24.1547 -16.3352 -24.1553 9.35532 TIMING: 2444000 CPU: 6699.9, 0.00258568/step Wall: 6699.9, 0.00258568/step, 1.83583 hours remaining, 209.148438 MB of memory in use. ENERGY: 2444000 605.2075 1757.7509 1745.5768 105.5239 -212470.7397 18128.9745 0.0000 0.0000 34372.6280 -155755.0781 298.0973 -190127.7061 -155653.5598 297.9526 -124.6240 -90.9144 561640.1815 0.9109 0.8677 LDB: ============= START OF LOAD BALANCING ============== 6703.93 LDB: ============== END OF LOAD BALANCING =============== 6703.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6703.93 LDB: ============= START OF LOAD BALANCING ============== 6704.19 LDB: Largest compute 5843 load 0.022738 is 19.1% of average load 0.119028 LDB: Average compute 0.001347 is 1.1% of average load 0.119028 LDB: TIME 6704.19 LOAD: AVG 0.119028 MAX 0.166411 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.004 MB LDB: TIME 6704.19 LOAD: AVG 0.119028 MAX 0.166411 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: TIME 6704.19 LOAD: AVG 0.119028 MAX 0.166411 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.207 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6704.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6704.2 PRESSURE: 2445000 158.735 49.4963 15.6365 49.498 -23.4262 150.493 15.636 150.494 -305.581 GPRESSURE: 2445000 171.452 50.521 90.6568 -1.53706 -30.734 121.632 15.9468 135.992 -205.569 PRESSAVG: 2445000 34.8468 3.66215 -22.8751 3.66215 -16.9707 29.893 -22.8751 29.893 -19.9085 GPRESSAVG: 2445000 34.7465 3.64576 -22.9075 3.16081 -16.5084 30.3401 -22.854 29.597 -19.9814 TIMING: 2445000 CPU: 6702.49, 0.00259762/step Wall: 6702.49, 0.00259762/step, 1.84359 hours remaining, 209.175781 MB of memory in use. ENERGY: 2445000 591.2389 1786.9771 1760.7113 112.0614 -212516.8477 18127.1362 0.0000 0.0000 34424.3564 -155714.3664 298.5459 -190138.7228 -155624.8294 298.1281 -56.7573 -21.6171 561688.6786 -0.6774 -0.5811 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2445000 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: 2446000 -140.689 -164.383 -7.12618 -164.382 -39.0533 -19.747 -7.12576 -19.7459 -276.086 GPRESSURE: 2446000 -166.296 -142.984 14.852 -77.7499 29.546 46.7367 17.5252 -107.647 -217.162 PRESSAVG: 2446000 8.99064 -12.152 -1.02561 -12.152 19.8243 -14.5453 -1.02562 -14.5453 -24.6731 GPRESSAVG: 2446000 8.94174 -12.1429 -0.351968 -11.8864 19.5326 -15.1222 -0.977501 -14.3537 -24.5515 TIMING: 2446000 CPU: 6709.75, 0.00725482/step Wall: 6709.75, 0.00725482/step, 5.14689 hours remaining, 209.371094 MB of memory in use. ENERGY: 2446000 612.4290 1758.5400 1748.5735 97.8491 -212346.8757 18162.7594 0.0000 0.0000 34138.5620 -155828.1627 296.0673 -189966.7247 -155742.6000 298.4543 -151.9428 -117.9704 561092.2130 1.3806 1.3076 PRESSURE: 2447000 -307.435 58.259 54.7492 58.2592 -301.334 131.769 54.7489 131.77 -201.563 GPRESSURE: 2447000 -315.123 74.1198 93.4709 -10.9865 -251.702 148.301 51.815 183.168 -153.67 PRESSAVG: 2447000 3.18257 15.5247 -7.07039 15.5247 16.9784 -13.1275 -7.07041 -13.1275 -12.2579 GPRESSAVG: 2447000 3.29514 15.6437 -7.59183 15.1943 16.8454 -13.131 -7.03036 -13.1193 -12.3307 TIMING: 2447000 CPU: 6712.32, 0.00257229/step Wall: 6712.32, 0.00257229/step, 1.82418 hours remaining, 209.371094 MB of memory in use. ENERGY: 2447000 597.1218 1767.5125 1739.5589 103.4136 -212368.8298 18045.4224 0.0000 0.0000 34351.1002 -155764.7005 297.9106 -190115.8007 -155670.8295 298.3422 -270.1106 -240.1650 562559.3892 2.6344 2.6033 PRESSURE: 2448000 -610.821 26.3938 143.091 26.3922 -445.26 140.534 143.091 140.533 -304.267 GPRESSURE: 2448000 -547.683 82.5094 173.294 -16.2799 -438.763 73.7127 147.475 211.691 -272.02 PRESSAVG: 2448000 2.89962 -13.8567 18.4578 -13.8567 -2.31404 -7.54804 18.4578 -7.54804 14.3754 GPRESSAVG: 2448000 3.02959 -14.2333 18.4575 -12.997 -2.59984 -7.28423 18.5143 -7.50878 14.3574 TIMING: 2448000 CPU: 6714.9, 0.00258033/step Wall: 6714.9, 0.00258033/step, 1.82917 hours remaining, 209.371094 MB of memory in use. ENERGY: 2448000 583.0272 1730.5608 1748.8657 105.1573 -211484.3279 17406.5760 0.0000 0.0000 34119.0855 -155791.0553 295.8984 -189910.1408 -155698.3494 297.9844 -453.4495 -419.4885 561815.6789 4.9870 4.9290 LDB: ============= START OF LOAD BALANCING ============== 6718.93 LDB: ============== END OF LOAD BALANCING =============== 6718.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6718.94 LDB: ============= START OF LOAD BALANCING ============== 6719.19 LDB: Largest compute 5843 load 0.023891 is 20.1% of average load 0.119065 LDB: Average compute 0.001346 is 1.1% of average load 0.119065 LDB: TIME 6719.2 LOAD: AVG 0.119065 MAX 0.167172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.324 MB LDB: TIME 6719.2 LOAD: AVG 0.119065 MAX 0.167172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: TIME 6719.2 LOAD: AVG 0.119065 MAX 0.167172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6719.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6719.2 PRESSURE: 2449000 352.355 81.634 -35.5408 81.6349 94.3148 25.8891 -35.5413 25.8888 0.919709 GPRESSURE: 2449000 391.894 56.6592 58.1266 56.983 133.656 42.7093 -67.504 -34.7565 24.4802 PRESSAVG: 2449000 16.0453 -29.398 29.9682 -29.398 -12.6955 -15.3643 29.9682 -15.3644 5.06163 GPRESSAVG: 2449000 15.8312 -29.174 30.3185 -29.3966 -12.5929 -15.9551 29.8412 -15.5089 5.18957 TIMING: 2449000 CPU: 6717.5, 0.00259412/step Wall: 6717.5, 0.00259412/step, 1.83822 hours remaining, 210.718750 MB of memory in use. ENERGY: 2449000 597.5500 1729.2395 1715.2589 98.8129 -212563.8658 18429.6339 0.0000 0.0000 34322.4608 -155670.9099 297.6622 -189993.3707 -155575.1611 297.7514 149.1963 183.3434 561445.4983 2.8038 2.8093 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 -88.8928 -18.0293 130.715 -18.028 115.145 143.414 130.715 143.416 125.758 GPRESSURE: 2450000 -97.9023 -6.01056 103.808 -20.4747 170.27 114.942 124.952 112.253 180.058 PRESSAVG: 2450000 -15.5515 -9.53315 8.61354 -9.53312 -1.62795 5.40909 8.61354 5.40909 -0.0545579 GPRESSAVG: 2450000 -15.4675 -9.62411 8.3043 -9.77236 -1.74389 5.51992 8.91851 5.42606 0.0164934 TIMING: 2450000 CPU: 6720.42, 0.00292593/step Wall: 6720.42, 0.00292593/step, 2.07253 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: 2450000 542.8909 1753.8641 1745.9731 106.4224 -212547.5184 18326.5013 0.0000 0.0000 34436.3681 -155635.4986 298.6500 -190071.8667 -155543.1947 297.8867 50.6703 84.1418 561106.4596 -5.7447 -5.7316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2450000 PRESSURE: 2451000 -156.946 119.448 174.54 119.446 -176.6 -23.5009 174.54 -23.5014 -107.994 GPRESSURE: 2451000 -82.2172 110.669 130.1 82.4135 -129.72 12.486 198.105 -70.6648 -123.627 PRESSAVG: 2451000 3.68645 17.0006 -2.83365 17.0005 -23.8477 26.9095 -2.83364 26.9095 10.2593 GPRESSAVG: 2451000 3.77953 17.2428 -2.45969 17.0081 -23.347 26.9821 -3.20573 26.843 9.75923 TIMING: 2451000 CPU: 6723.01, 0.00258509/step Wall: 6723.01, 0.00258509/step, 1.83039 hours remaining, 210.921875 MB of memory in use. ENERGY: 2451000 563.7471 1812.1640 1733.5320 95.6725 -212573.8444 18151.9264 0.0000 0.0000 34470.9988 -155745.8035 298.9504 -190216.8023 -155656.0385 298.3309 -147.1800 -111.8549 563517.7225 -3.3006 -3.2694 PRESSURE: 2452000 128.888 79.2232 45.7005 79.2243 98.0167 201.131 45.6992 201.131 -36.5618 GPRESSURE: 2452000 153.41 92.5916 53.8181 98.8524 108.756 144.41 96.463 231.721 22.106 PRESSAVG: 2452000 5.36357 -1.64162 -16.0564 -1.64163 -3.76749 -13.2396 -16.0564 -13.2396 24.5009 GPRESSAVG: 2452000 5.2726 -1.88486 -16.5456 -1.40059 -4.18406 -13.4803 -15.9051 -13.0056 24.6993 TIMING: 2452000 CPU: 6725.58, 0.00257384/step Wall: 6725.58, 0.00257384/step, 1.82171 hours remaining, 210.921875 MB of memory in use. ENERGY: 2452000 621.8877 1794.7547 1721.1335 106.5389 -212688.7211 18436.3381 0.0000 0.0000 34327.3989 -155680.6693 297.7050 -190008.0682 -155593.4327 297.6894 63.4475 94.7575 561175.5205 8.6990 8.5959 LDB: ============= START OF LOAD BALANCING ============== 6729.61 LDB: ============== END OF LOAD BALANCING =============== 6729.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6729.61 LDB: ============= START OF LOAD BALANCING ============== 6729.87 LDB: Largest compute 5843 load 0.022937 is 19.3% of average load 0.119070 LDB: Average compute 0.001347 is 1.1% of average load 0.119070 LDB: TIME 6729.87 LOAD: AVG 0.11907 MAX 0.167931 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.984 MB LDB: TIME 6729.87 LOAD: AVG 0.11907 MAX 0.167931 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: TIME 6729.87 LOAD: AVG 0.11907 MAX 0.167931 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.984 MB LDB: ============== END OF LOAD BALANCING =============== 6729.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6729.88 PRESSURE: 2453000 57.9413 64.098 -158.093 64.099 -98.4643 1.7166 -158.093 1.71759 159.974 GPRESSURE: 2453000 73.3063 28.1402 -211.134 19.5667 -32.5532 50.7595 -155.856 2.83945 164.408 PRESSAVG: 2453000 19.4718 2.12541 -14.3931 2.12538 -3.81392 11.238 -14.3931 11.2379 -9.51395 GPRESSAVG: 2453000 19.4449 2.07283 -14.6688 1.93595 -3.7831 11.2144 -14.5461 11.0765 -9.71278 TIMING: 2453000 CPU: 6728.17, 0.00258966/step Wall: 6728.17, 0.00258966/step, 1.83218 hours remaining, 210.195312 MB of memory in use. ENERGY: 2453000 616.2295 1820.3935 1736.6228 102.0618 -212460.1855 18498.4882 0.0000 0.0000 34104.2875 -155582.1021 295.7701 -189686.3896 -155482.1846 298.1664 39.8170 68.3869 561969.4420 2.0480 1.9830 PRESSURE: 2454000 -152.335 -13.3184 -58.2129 -13.3173 -26.585 34.874 -58.2115 34.8753 -344.336 GPRESSURE: 2454000 -165.701 -71.7227 -27.7584 25.0415 23.2711 -18.4204 21.4193 121.163 -288.359 PRESSAVG: 2454000 2.32487 -16.2848 17.4502 -16.2848 10.1015 -39.5013 17.4503 -39.5013 -11.9196 GPRESSAVG: 2454000 2.23941 -15.9675 17.6814 -16.578 10.0699 -39.1565 17.2778 -39.8562 -11.8604 TIMING: 2454000 CPU: 6730.75, 0.00258402/step Wall: 6730.75, 0.00258402/step, 1.82748 hours remaining, 210.398438 MB of memory in use. ENERGY: 2454000 580.8109 1709.9973 1729.2582 107.8213 -211627.6569 17763.6112 0.0000 0.0000 34155.9450 -155580.2130 296.2181 -189736.1580 -155490.3316 297.7917 -174.4186 -143.5963 562913.7734 0.1689 0.1496 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: 2455000 -92.8346 48.8135 -87.2126 48.8135 -104.957 76.487 -87.2137 76.487 149.543 GPRESSURE: 2455000 -34.9172 52.2133 -132.908 29.5745 -63.0497 105.626 -82.2432 59.7394 159.65 PRESSAVG: 2455000 -4.41984 13.7186 7.96865 13.7186 -22.931 0.232879 7.96864 0.232915 20.56 GPRESSAVG: 2455000 -4.27056 13.1996 7.8275 14.1871 -22.7349 0.19988 7.98502 0.46188 20.3411 TIMING: 2455000 CPU: 6733.35, 0.002596/step Wall: 6733.35, 0.002596/step, 1.83523 hours remaining, 210.398438 MB of memory in use. ENERGY: 2455000 586.8966 1781.2054 1742.3659 113.0489 -212617.0137 18293.1338 0.0000 0.0000 34444.7717 -155655.5913 298.7229 -190100.3630 -155566.7567 298.2811 -16.0828 20.5612 561999.3277 -2.2636 -2.2215 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2455000 PRESSURE: 2456000 -114.589 -11.7424 19.8141 -11.742 -189.981 73.4816 19.8138 73.4804 -351.948 GPRESSURE: 2456000 -137.565 -95.5509 129.035 44.6101 -141.038 30.8337 -80.7246 42.2901 -272.993 PRESSAVG: 2456000 4.17727 -2.41369 8.65157 -2.41373 -1.41183 7.69032 8.65159 7.69034 10.6976 GPRESSAVG: 2456000 3.99073 -2.68555 8.62217 -2.44984 -1.33922 7.399 8.80421 7.58631 10.9671 TIMING: 2456000 CPU: 6735.93, 0.00258253/step Wall: 6735.93, 0.00258253/step, 1.82499 hours remaining, 210.398438 MB of memory in use. ENERGY: 2456000 567.7251 1761.4110 1755.7162 114.1787 -211904.1422 17959.7427 0.0000 0.0000 34397.4393 -155347.9291 298.3124 -189745.3685 -155261.5304 299.2302 -218.8395 -183.8654 563595.2899 4.4877 4.5395 LDB: ============= START OF LOAD BALANCING ============== 6739.96 LDB: ============== END OF LOAD BALANCING =============== 6739.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6739.96 LDB: ============= START OF LOAD BALANCING ============== 6740.22 LDB: Largest compute 5843 load 0.024305 is 20.4% of average load 0.119036 LDB: Average compute 0.001343 is 1.1% of average load 0.119036 LDB: TIME 6740.22 LOAD: AVG 0.119036 MAX 0.166249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.695 MB LDB: TIME 6740.22 LOAD: AVG 0.119036 MAX 0.166249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: TIME 6740.22 LOAD: AVG 0.119036 MAX 0.166249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: ============== END OF LOAD BALANCING =============== 6740.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6740.23 PRESSURE: 2457000 -12.5426 32.6503 12.1865 32.6502 74.6699 161.491 12.1862 161.492 -134.361 GPRESSURE: 2457000 31.2041 -28.796 35.9293 -17.6906 140.426 175.924 -80.584 134.141 -155.176 PRESSAVG: 2457000 -18.6297 17.6207 8.48622 17.6207 -0.455728 -7.85929 8.48622 -7.85927 -0.0379519 GPRESSAVG: 2457000 -18.4848 18.0825 8.46641 17.5413 -0.522728 -7.68512 8.19609 -7.93397 -0.194463 TIMING: 2457000 CPU: 6738.52, 0.00258506/step Wall: 6738.52, 0.00258506/step, 1.82606 hours remaining, 211.230469 MB of memory in use. ENERGY: 2457000 589.3413 1753.0416 1751.4806 88.7085 -212304.9593 18275.5838 0.0000 0.0000 34276.6542 -155570.1492 297.2649 -189846.8034 -155477.2134 298.5528 -24.0779 5.4847 562926.3403 -6.3745 -6.4007 PRESSURE: 2458000 -131.543 20.8051 -42.0022 20.806 -232.346 138.931 -42.0027 138.932 84.625 GPRESSURE: 2458000 -58.2613 83.3897 -50.4101 -27.7487 -240.4 146.997 9.2929 130.153 117.717 PRESSAVG: 2458000 -8.25285 -10.3202 2.91764 -10.3201 8.2226 -2.61322 2.91762 -2.61318 1.53946 GPRESSAVG: 2458000 -8.19379 -10.4911 2.72991 -10.3841 8.34857 -2.79754 3.15879 -2.47992 1.39043 TIMING: 2458000 CPU: 6741.09, 0.00256822/step Wall: 6741.09, 0.00256822/step, 1.81345 hours remaining, 211.433594 MB of memory in use. ENERGY: 2458000 624.8211 1817.1505 1702.4595 105.7612 -212546.2554 18332.5855 0.0000 0.0000 34524.2377 -155439.2399 299.4121 -189963.4776 -155346.7060 299.0307 -93.0877 -60.3148 562458.0867 0.5031 0.5151 PRESSURE: 2459000 28.2404 -55.5121 -11.5408 -55.5121 49.2194 -29.3647 -11.5403 -29.3659 -80.7281 GPRESSURE: 2459000 60.5667 -33.6642 47.1537 -103.653 67.9548 16.0619 -48.6834 -51.6782 -26.0952 PRESSAVG: 2459000 4.84639 38.9877 43.7225 38.9876 7.30899 -29.089 43.7225 -29.089 5.0071 GPRESSAVG: 2459000 4.60433 38.8256 43.6475 39.0172 7.19963 -29.0348 43.6962 -28.9621 5.40444 TIMING: 2459000 CPU: 6743.66, 0.00257942/step Wall: 6743.66, 0.00257942/step, 1.82064 hours remaining, 211.433594 MB of memory in use. ENERGY: 2459000 567.9288 1814.2840 1748.9616 112.3113 -212565.0382 18330.4632 0.0000 0.0000 34550.4420 -155440.6474 299.6394 -189991.0894 -155349.4016 299.5695 -1.0894 34.1421 562875.9750 5.7208 5.7361 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 PRESSURE: 2460000 -5.2782 -58.9883 -222.572 -58.9882 43.1486 -96.599 -222.572 -96.599 -268.46 GPRESSURE: 2460000 67.279 -22.9951 -239.547 -60.0721 -10.2231 -93.781 -192.957 8.99389 -187.905 PRESSAVG: 2460000 -14.6319 12.8406 23.4376 12.8406 12.6446 -4.51656 23.4376 -4.51654 -2.22754 GPRESSAVG: 2460000 -14.5505 12.8582 23.6661 12.6125 12.8981 -4.21671 23.1088 -5.03515 -2.49839 TIMING: 2460000 CPU: 6746.67, 0.00300722/step Wall: 6746.67, 0.00300722/step, 2.12176 hours remaining, 211.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2460000 598.9177 1851.1506 1733.9836 106.5582 -212169.3673 18163.6494 0.0000 0.0000 34364.7045 -155350.4033 298.0285 -189715.1078 -155259.1700 299.1628 -76.8630 -43.6164 561882.4753 -1.4049 -1.3836 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2460000 LDB: ============= START OF LOAD BALANCING ============== 6763.88 LDB: ============== END OF LOAD BALANCING =============== 6763.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6763.88 LDB: ============= START OF LOAD BALANCING ============== 6764.14 LDB: Largest compute 5843 load 0.022239 is 18.7% of average load 0.119039 LDB: Average compute 0.001354 is 1.1% of average load 0.119039 LDB: TIME 6764.14 LOAD: AVG 0.119039 MAX 0.166566 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.461 MB LDB: TIME 6764.14 LOAD: AVG 0.119039 MAX 0.166566 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: TIME 6764.14 LOAD: AVG 0.119039 MAX 0.166566 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.66 MB LDB: ============== END OF LOAD BALANCING =============== 6764.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6764.15 PRESSURE: 2461000 -100.837 39.6808 -107.555 39.6809 259.978 141.008 -107.556 141.008 62.9442 GPRESSURE: 2461000 -62.1278 105.749 -79.7443 8.45347 264.853 46.4599 -132.601 208.976 113.629 PRESSAVG: 2461000 -44.5079 36.5004 9.75926 36.5004 18.1913 -7.28357 9.75924 -7.28354 15.3938 GPRESSAVG: 2461000 -44.355 36.6284 9.45441 36.5641 18.0139 -7.20522 9.70325 -7.57983 15.4682 TIMING: 2461000 CPU: 6762.43, 0.0157589/step Wall: 6762.43, 0.0157589/step, 11.1144 hours remaining, 207.691406 MB of memory in use. ENERGY: 2461000 599.8490 1769.0371 1751.8886 102.3626 -212519.2924 18550.8731 0.0000 0.0000 34447.5859 -155297.6962 298.7473 -189745.2821 -155215.5779 299.2655 74.0283 105.4511 561995.7157 -3.6409 -3.6243 PRESSURE: 2462000 3.03624 -85.7465 131.079 -85.7452 -251.942 52.7583 131.079 52.7585 -23.3903 GPRESSURE: 2462000 47.7171 -74.4905 215.899 -14.5169 -207.817 63.5777 6.4427 109.857 -15.2294 PRESSAVG: 2462000 -25.1294 0.0623528 -14.8671 0.0623621 -17.3992 -5.19762 -14.8671 -5.19757 34.0433 GPRESSAVG: 2462000 -25.2034 0.240013 -14.5671 -0.160644 -17.0138 -5.36209 -14.4131 -4.95778 33.8945 TIMING: 2462000 CPU: 6765, 0.00257216/step Wall: 6765, 0.00257216/step, 1.81337 hours remaining, 207.894531 MB of memory in use. ENERGY: 2462000 552.1276 1805.7617 1764.4100 102.4372 -211851.9033 17965.0764 0.0000 0.0000 34515.4664 -155146.6239 299.3360 -189662.0903 -155052.4435 299.5746 -90.7653 -58.4432 562538.9726 -2.8285 -2.7742 PRESSURE: 2463000 97.1032 15.5883 -78.0911 15.5872 205.782 -132.915 -78.0899 -132.914 -155.346 GPRESSURE: 2463000 132.719 -15.5236 -101.336 34.3627 247.663 -206.637 -24.3657 -30.889 -142.898 PRESSAVG: 2463000 29.2876 4.35059 -21.4946 4.35061 -3.10638 12.1534 -21.4947 12.1534 -25.7823 GPRESSAVG: 2463000 29.1469 4.10752 -21.6888 4.43986 -3.09737 12.3225 -21.6326 12.3743 -25.4498 TIMING: 2463000 CPU: 6767.59, 0.00259138/step Wall: 6767.59, 0.00259138/step, 1.8262 hours remaining, 207.894531 MB of memory in use. ENERGY: 2463000 558.4632 1817.5380 1750.1115 102.1925 -212077.1831 18211.0261 0.0000 0.0000 34666.6672 -154971.1845 300.6473 -189637.8517 -154870.5960 299.9989 49.1800 79.1615 562975.5464 0.1330 0.1999 PRESSURE: 2464000 14.2032 -176.088 -54.813 -176.089 197.694 -43.8935 -54.8117 -43.8932 7.97048 GPRESSURE: 2464000 123.782 -106.641 -82.4927 -209.461 179.307 -41.4177 -85.1397 -53.0331 19.5332 PRESSAVG: 2464000 -7.73348 31.7201 1.59016 31.7201 -1.16194 -7.49586 1.59019 -7.4958 9.53681 GPRESSAVG: 2464000 -7.45876 31.9583 1.53164 31.6484 -1.29661 -7.82261 1.7911 -7.3523 9.38623 TIMING: 2464000 CPU: 6770.18, 0.00258821/step Wall: 6770.18, 0.00258821/step, 1.82325 hours remaining, 207.894531 MB of memory in use. ENERGY: 2464000 633.7192 1793.6684 1753.2462 97.6432 -212441.2068 18409.3911 0.0000 0.0000 34546.0024 -155207.5363 299.6008 -189753.5387 -155119.7060 300.3623 73.2892 107.5409 561116.2840 0.2138 0.2103 LDB: ============= START OF LOAD BALANCING ============== 6774.21 LDB: ============== END OF LOAD BALANCING =============== 6774.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6774.21 LDB: ============= START OF LOAD BALANCING ============== 6774.47 LDB: Largest compute 5843 load 0.025407 is 21.3% of average load 0.119015 LDB: Average compute 0.001357 is 1.1% of average load 0.119015 LDB: TIME 6774.48 LOAD: AVG 0.119015 MAX 0.160995 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.465 MB LDB: TIME 6774.48 LOAD: AVG 0.119015 MAX 0.160995 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: TIME 6774.48 LOAD: AVG 0.119015 MAX 0.160995 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.465 MB LDB: ============== END OF LOAD BALANCING =============== 6774.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6774.48 PRESSURE: 2465000 -319.316 -51.287 -1.86989 -51.2865 12.1413 114.938 -1.87014 114.939 -166.079 GPRESSURE: 2465000 -272.416 -17.6278 170.429 -150.972 60.4498 106.795 -122.992 176.3 -162.368 PRESSAVG: 2465000 -10.949 10.8491 18.2998 10.849 8.64932 10.4356 18.2998 10.4355 -9.67317 GPRESSAVG: 2465000 -11.2647 10.6579 18.4528 11.0475 8.87818 10.2278 18.0687 10.4617 -9.62841 TIMING: 2465000 CPU: 6772.78, 0.00259934/step Wall: 6772.78, 0.00259934/step, 1.83037 hours remaining, 209.117188 MB of memory in use. ENERGY: 2465000 579.1052 1772.6859 1748.0633 99.4164 -212227.6055 18051.5563 0.0000 0.0000 34654.2228 -155322.5557 300.5394 -189976.7785 -155235.1292 299.9014 -157.7514 -124.7782 562489.5310 -3.9909 -4.0050 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 151.571 -71.1326 141.369 -71.1313 19.8251 229.8 141.369 229.799 -101.422 GPRESSURE: 2466000 197.884 -28.9091 118.01 -56.2842 70.2647 174.995 210.305 141.27 -93.3092 PRESSAVG: 2466000 17.1764 -4.77209 4.42574 -4.77209 13.6306 6.37862 4.42578 6.37852 -9.36284 GPRESSAVG: 2466000 17.3256 -5.01891 4.19547 -4.41224 13.5485 6.60364 4.5076 6.26079 -9.61819 TIMING: 2466000 CPU: 6775.39, 0.00260351/step Wall: 6775.39, 0.00260351/step, 1.83258 hours remaining, 209.117188 MB of memory in use. ENERGY: 2466000 599.8838 1732.6605 1728.0689 107.4744 -212344.5294 18490.7620 0.0000 0.0000 34651.6351 -155034.0446 300.5169 -189685.6797 -154942.0558 299.7871 23.3245 58.2798 563407.4962 7.1481 7.0853 PRESSURE: 2467000 -125.795 -24.0123 -136.904 -24.0122 -189.725 -25.352 -136.904 -25.3527 -274.795 GPRESSURE: 2467000 -115.912 -59.9792 -139.992 -44.1532 -185.165 -48.8984 -107.112 17.1223 -211.108 PRESSAVG: 2467000 11.24 2.77883 11.2366 2.77881 19.1542 24.47 11.2366 24.47 -13.4928 GPRESSAVG: 2467000 11.2459 2.65689 11.3345 3.0699 18.7942 24.6312 11.3053 24.2302 -13.2196 TIMING: 2467000 CPU: 6777.97, 0.00258647/step Wall: 6777.97, 0.00258647/step, 1.81987 hours remaining, 209.117188 MB of memory in use. ENERGY: 2467000 614.9511 1798.9037 1738.2240 95.0589 -212027.7338 18042.4736 0.0000 0.0000 34190.7594 -155547.3631 296.5200 -189738.1225 -155457.4059 299.4248 -196.7717 -170.7283 562565.1865 5.6338 5.6068 PRESSURE: 2468000 -61.8668 -144.882 -28.4565 -144.883 234.45 -111.821 -28.4573 -111.819 36.5305 GPRESSURE: 2468000 -3.08925 -233.328 25.1681 -37.0393 243.394 -151.309 31.079 -36.5344 73.9213 PRESSAVG: 2468000 37.5789 -12.2402 -16.5838 -12.2402 -8.69032 3.99288 -16.5838 3.9928 -19.1778 GPRESSAVG: 2468000 37.4906 -12.1222 -16.6475 -13.1156 -8.34639 3.73685 -16.395 4.33183 -19.6164 TIMING: 2468000 CPU: 6780.54, 0.00256716/step Wall: 6780.54, 0.00256716/step, 1.80557 hours remaining, 209.117188 MB of memory in use. ENERGY: 2468000 613.0818 1723.9879 1740.0912 96.8370 -212872.4151 18471.1429 0.0000 0.0000 34416.1329 -155811.1414 298.4746 -190227.2743 -155723.5128 298.6486 69.7045 104.7421 561155.2514 3.2369 3.1759 LDB: ============= START OF LOAD BALANCING ============== 6784.57 LDB: ============== END OF LOAD BALANCING =============== 6784.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6784.57 LDB: ============= START OF LOAD BALANCING ============== 6784.83 LDB: Largest compute 5843 load 0.024165 is 20.3% of average load 0.119059 LDB: Average compute 0.001355 is 1.1% of average load 0.119059 LDB: TIME 6784.83 LOAD: AVG 0.119059 MAX 0.164626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.172 MB LDB: TIME 6784.83 LOAD: AVG 0.119059 MAX 0.164626 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 6784.83 LOAD: AVG 0.119059 MAX 0.164626 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: ============== END OF LOAD BALANCING =============== 6784.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6784.84 PRESSURE: 2469000 -205.58 -91.4838 4.73761 -91.4845 -38.2057 -28.5397 4.7382 -28.54 -80.3031 GPRESSURE: 2469000 -154.942 -50.7582 48.9904 -133.924 -22.3481 -57.3703 -9.93211 -4.32501 -56.2124 PRESSAVG: 2469000 0.209582 5.12408 -3.48746 5.12404 12.384 -8.09568 -3.48745 -8.09566 0.114648 GPRESSAVG: 2469000 0.100167 5.09029 -2.91845 5.38207 12.2709 -8.26731 -4.03123 -8.31047 0.566241 TIMING: 2469000 CPU: 6783.13, 0.00259191/step Wall: 6783.13, 0.00259191/step, 1.82226 hours remaining, 208.917969 MB of memory in use. ENERGY: 2469000 609.2375 1807.9581 1731.8491 111.4444 -212257.0042 18166.2350 0.0000 0.0000 34182.4671 -155647.8130 296.4481 -189830.2801 -155548.8591 297.9432 -108.0296 -77.8342 562374.2667 4.2361 4.3124 PRESSURE: 2470000 -35.9869 -91.8735 154.941 -91.8728 -4.19184 39.2928 154.94 39.2912 -234.002 GPRESSURE: 2470000 10.0759 -112.286 203.014 -124.566 15.091 139.374 105.659 -50.3402 -187.508 PRESSAVG: 2470000 23.3462 -1.68184 16.281 -1.68185 -4.9832 -40.1445 16.281 -40.1445 -19.4052 GPRESSAVG: 2470000 23.5585 -1.68181 16.5037 -1.82845 -5.0392 -39.8229 16.0116 -40.63 -19.4855 TIMING: 2470000 CPU: 6785.72, 0.00258617/step Wall: 6785.72, 0.00258617/step, 1.8175 hours remaining, 209.121094 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: 2470000 611.2276 1781.1658 1739.1250 105.6112 -212532.6874 18182.5672 0.0000 0.0000 34403.9774 -155709.0132 298.3691 -190112.9906 -155614.0742 298.4461 -91.3935 -54.1136 561433.1456 -0.3474 -0.3220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2470000 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: 2471000 -180.638 -150.642 -18.9862 -150.641 101.683 -107.652 -18.9862 -107.652 -35.0861 GPRESSURE: 2471000 -183.927 -116.867 -8.63579 -69.2364 171.372 -152.412 8.06723 -155.109 -20.8057 PRESSAVG: 2471000 29.4219 4.4959 18.6291 4.49591 -9.55014 -19.6236 18.6291 -19.6236 -9.83944 GPRESSAVG: 2471000 29.2997 4.52501 18.4611 4.86636 -9.59367 -19.5914 19.089 -19.5222 -9.71968 TIMING: 2471000 CPU: 6788.35, 0.00263376/step Wall: 6788.35, 0.00263376/step, 1.85021 hours remaining, 209.246094 MB of memory in use. ENERGY: 2471000 588.8699 1765.4649 1758.4642 106.5438 -212454.8045 18217.5379 0.0000 0.0000 34334.0550 -155683.8688 297.7627 -190017.9238 -155590.6486 298.1853 -38.0136 -11.1201 560669.5635 3.3441 3.3288 PRESSURE: 2472000 -113.627 -12.392 22.7275 -12.3923 -142.891 122.391 22.7276 122.391 -55.52 GPRESSURE: 2472000 -112.303 -1.02264 -27.292 -49.9847 -83.9496 142.146 42.7873 229.404 -11.7703 PRESSAVG: 2472000 4.01262 26.5774 -7.82187 26.5774 -3.70992 11.6537 -7.8219 11.6536 37.9671 GPRESSAVG: 2472000 3.82787 26.5881 -8.00184 26.2807 -3.63881 11.2433 -7.92938 11.8187 37.9612 TIMING: 2472000 CPU: 6790.93, 0.00258109/step Wall: 6790.93, 0.00258109/step, 1.8125 hours remaining, 209.246094 MB of memory in use. ENERGY: 2472000 634.0813 1808.5962 1720.3966 99.4626 -212648.6525 18267.5780 0.0000 0.0000 34481.1456 -155637.3922 299.0384 -190118.5378 -155541.3136 298.3008 -104.0128 -69.3408 562280.7562 12.7566 12.7167 LDB: ============= START OF LOAD BALANCING ============== 6794.96 LDB: ============== END OF LOAD BALANCING =============== 6794.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6794.96 LDB: ============= START OF LOAD BALANCING ============== 6795.22 LDB: Largest compute 5843 load 0.024162 is 20.3% of average load 0.119058 LDB: Average compute 0.001340 is 1.1% of average load 0.119058 LDB: TIME 6795.23 LOAD: AVG 0.119058 MAX 0.168624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.176 MB LDB: TIME 6795.23 LOAD: AVG 0.119058 MAX 0.168624 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: TIME 6795.23 LOAD: AVG 0.119058 MAX 0.168624 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6795.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6795.23 PRESSURE: 2473000 58.5302 -60.1836 -79.6245 -60.1843 319.308 -56.3613 -79.6253 -56.3629 256.418 GPRESSURE: 2473000 92.9504 -30.0477 -98.8772 -47.5915 338.301 2.92604 -56.6459 -50.6339 306.803 PRESSAVG: 2473000 -3.48413 9.23169 8.99116 9.23168 9.6799 42.1287 8.99122 42.1286 -10.8162 GPRESSAVG: 2473000 -3.46044 9.01509 9.4224 9.18126 9.75769 42.3025 9.23622 42.1049 -10.8432 TIMING: 2473000 CPU: 6793.52, 0.00258727/step Wall: 6793.52, 0.00258727/step, 1.81612 hours remaining, 208.917969 MB of memory in use. ENERGY: 2473000 582.9818 1778.9418 1730.9900 97.7487 -212127.9293 18357.5759 0.0000 0.0000 34501.2082 -155078.4829 299.2124 -189579.6911 -154993.0689 299.2595 211.4187 246.0181 562180.4572 -1.5401 -1.5153 PRESSURE: 2474000 52.6991 38.0771 11.8291 38.0769 -137.952 -34.462 11.8296 -34.4598 -110.159 GPRESSURE: 2474000 52.4508 30.6355 24.6294 66.442 -86.8391 -65.0264 62.7632 43.4577 -54.3073 PRESSAVG: 2474000 13.6867 -8.28801 -11.2554 -8.28804 31.4167 4.57617 -11.2554 4.57618 -29.548 GPRESSAVG: 2474000 13.5396 -8.13521 -11.7244 -8.38461 31.2503 4.64743 -10.9507 4.7997 -28.9483 TIMING: 2474000 CPU: 6796.09, 0.00257102/step Wall: 6796.09, 0.00257102/step, 1.804 hours remaining, 208.917969 MB of memory in use. ENERGY: 2474000 576.7690 1856.0074 1761.9101 89.4846 -212321.8646 18183.3599 0.0000 0.0000 34544.9205 -155309.4131 299.5915 -189854.3336 -155218.4485 299.5929 -65.1372 -29.5652 561976.8511 5.1852 5.2805 PRESSURE: 2475000 -76.0035 69.2161 53.875 69.2163 142.862 -43.3329 53.876 -43.3344 22.3199 GPRESSURE: 2475000 -3.435 91.241 19.057 35.6457 172.773 -5.73193 137.71 -24.3964 28.9263 PRESSAVG: 2475000 0.351445 40.9941 9.63178 40.9941 9.72721 0.568089 9.63181 0.56809 -18.001 GPRESSAVG: 2475000 0.436625 40.7049 9.69149 41.4984 9.87073 0.297142 9.43223 0.729863 -18.3261 TIMING: 2475000 CPU: 6798.67, 0.00258057/step Wall: 6798.67, 0.00258057/step, 1.80998 hours remaining, 208.917969 MB of memory in use. ENERGY: 2475000 619.3392 1747.6171 1738.6677 96.0685 -212360.1398 18266.2122 0.0000 0.0000 34666.9269 -155225.3083 300.6496 -189892.2352 -155128.7249 299.7702 29.7262 66.0882 560749.9363 -2.6408 -2.6729 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2475000 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: 2476000 178.908 -16.0461 -34.5593 -16.0455 44.4467 8.3539 -34.5593 8.35323 -122.637 GPRESSURE: 2476000 192.263 -54.1474 -30.1574 31.7612 83.5283 73.0767 -5.16657 13.8429 -58.5555 PRESSAVG: 2476000 -13.0429 30.6976 10.8278 30.6976 -14.3743 -24.5885 10.8278 -24.5885 21.0288 GPRESSAVG: 2476000 -12.9601 30.7046 10.8703 30.3011 -14.1285 -24.2595 10.7131 -23.9946 20.8825 TIMING: 2476000 CPU: 6801.28, 0.00261217/step Wall: 6801.28, 0.00261217/step, 1.83142 hours remaining, 208.917969 MB of memory in use. ENERGY: 2476000 587.3486 1751.1177 1725.0107 104.2693 -212539.7726 18287.0741 0.0000 0.0000 34691.8193 -155393.1331 300.8654 -190084.9523 -155298.5379 299.2962 33.5726 72.4120 560754.4153 -2.1295 -2.0687 LDB: ============= START OF LOAD BALANCING ============== 6805.31 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6805.31 LDB: =============== DONE WITH MIGRATION ================ 6805.32 LDB: ============= START OF LOAD BALANCING ============== 6805.58 LDB: Largest compute 5842 load 0.022700 is 19.1% of average load 0.119029 LDB: Average compute 0.001344 is 1.1% of average load 0.119029 LDB: TIME 6805.58 LOAD: AVG 0.119029 MAX 0.16743 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.18 MB LDB: TIME 6805.58 LOAD: AVG 0.119029 MAX 0.167431 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 6805.58 LOAD: AVG 0.119029 MAX 0.167431 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6805.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6805.59 PRESSURE: 2477000 -65.977 48.5263 127.151 48.526 -261.206 116.326 127.15 116.325 116.233 GPRESSURE: 2477000 -21.6784 30.8933 83.1586 67.1712 -196.785 160.057 111.477 135.737 79.1089 PRESSAVG: 2477000 12.5734 18.9196 -40.2477 18.9196 -29.392 12.2941 -40.2477 12.2941 12.3669 GPRESSAVG: 2477000 12.6566 18.9584 -39.8526 18.9839 -29.5398 12.2135 -40.2501 11.7434 12.5566 TIMING: 2477000 CPU: 6803.89, 0.00260213/step Wall: 6803.89, 0.00260213/step, 1.82366 hours remaining, 208.980469 MB of memory in use. ENERGY: 2477000 606.5240 1818.4876 1751.0142 103.4996 -212312.8649 18242.0571 0.0000 0.0000 34255.7080 -155535.5745 297.0833 -189791.2824 -155441.0461 298.5644 -70.3164 -46.4517 562317.0147 -1.4839 -1.4422 PRESSURE: 2478000 40.7623 9.46345 -3.99575 9.46419 185.313 -42.6304 -3.99688 -42.6307 285.479 GPRESSURE: 2478000 100.181 -44.4064 49.5396 -21.8984 188.088 -9.21014 -94.1547 -137.299 316.052 PRESSAVG: 2478000 2.85678 15.0791 -1.10976 15.0791 -28.4672 23.3057 -1.10978 23.3057 21.8573 GPRESSAVG: 2478000 3.28639 15.2172 -1.31589 14.518 -28.61 23.3202 -1.46617 23.4538 21.4578 TIMING: 2478000 CPU: 6806.46, 0.00257912/step Wall: 6806.46, 0.00257912/step, 1.80682 hours remaining, 208.980469 MB of memory in use. ENERGY: 2478000 615.8185 1752.8151 1743.3845 89.6514 -212764.0520 18707.2586 0.0000 0.0000 34382.6995 -155472.4246 298.1846 -189855.1241 -155385.5355 298.5217 170.5180 201.4402 561005.3277 -1.2510 -1.2886 PRESSURE: 2479000 -91.2543 142.805 60.4939 142.805 -177.074 -156.25 60.4929 -156.25 -66.9869 GPRESSURE: 2479000 -32.2193 124.537 1.42372 154.816 -143.297 -163.15 102.506 -120.894 -54.7088 PRESSAVG: 2479000 9.52151 35.9856 17.3119 35.9856 -3.74623 -36.2651 17.3119 -36.2651 9.82145 GPRESSAVG: 2479000 9.28189 35.7558 17.156 36.4545 -3.65821 -36.2363 17.5306 -36.1358 10.1582 TIMING: 2479000 CPU: 6809.04, 0.00257231/step Wall: 6809.04, 0.00257231/step, 1.80133 hours remaining, 208.980469 MB of memory in use. ENERGY: 2479000 602.3377 1801.3567 1737.7068 100.8108 -212533.4537 18223.6820 0.0000 0.0000 34676.1069 -155391.4528 300.7292 -190067.5597 -155304.4111 298.5163 -111.7717 -76.7416 562900.9244 5.1989 5.2606 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2480000 WRITING COORDINATES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2480000 31.3532 -47.5846 -30.9609 -47.585 -132.005 72.0418 -30.9615 72.0428 -128.095 GPRESSURE: 2480000 42.9301 -38.5902 -51.061 -77.1281 -104.11 142.488 -51.2391 41.0683 -62.1183 PRESSAVG: 2480000 6.01451 4.0973 -13.229 4.09733 -43.4749 10.6007 -13.229 10.6007 35.356 GPRESSAVG: 2480000 5.82196 3.86557 -13.187 3.93066 -43.4617 10.7364 -13.5478 10.4497 35.5399 TIMING: 2480000 CPU: 6811.63, 0.00259297/step Wall: 6811.63, 0.00259297/step, 1.81508 hours remaining, 209.105469 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: 2480000 586.1008 1808.8673 1733.9572 119.9655 -212327.8773 18243.6927 0.0000 0.0000 34505.4812 -155329.8127 299.2494 -189835.2938 -155242.6607 299.2794 -76.2490 -41.0995 562574.1128 -0.7015 -0.7000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2480000 WRITING VELOCITIES TO RESTART FILE AT STEP 2480000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6815.66 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6815.66 LDB: =============== DONE WITH MIGRATION ================ 6815.66 LDB: ============= START OF LOAD BALANCING ============== 6815.92 LDB: Largest compute 5843 load 0.022618 is 19.0% of average load 0.119082 LDB: Average compute 0.001343 is 1.1% of average load 0.119082 LDB: TIME 6815.93 LOAD: AVG 0.119082 MAX 0.165163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.887 MB LDB: TIME 6815.93 LOAD: AVG 0.119082 MAX 0.165163 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: TIME 6815.93 LOAD: AVG 0.119082 MAX 0.165163 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6815.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6815.93 PRESSURE: 2481000 45.3782 185.441 50.0996 185.441 -114.074 -123.931 50.1005 -123.933 62.8294 GPRESSURE: 2481000 55.5346 179.804 -16.985 185.478 -50.1821 -140.615 127.547 -136.701 98.4366 PRESSAVG: 2481000 1.32109 3.01682 -4.89293 3.01686 -6.59344 2.94652 -4.89293 2.94649 14.9721 GPRESSAVG: 2481000 1.32304 3.22023 -4.71349 2.52019 -6.83811 2.89799 -4.98138 2.77937 15.0208 TIMING: 2481000 CPU: 6814.22, 0.00259125/step Wall: 6814.22, 0.00259125/step, 1.81316 hours remaining, 208.207031 MB of memory in use. ENERGY: 2481000 606.8316 1813.7195 1724.4622 100.0644 -212700.1987 18368.9461 0.0000 0.0000 34482.4313 -155603.7435 299.0495 -190086.1749 -155512.2390 299.3221 -1.9556 34.5964 561646.5505 3.2333 3.1686 PRESSURE: 2482000 -383.114 82.6393 -50.1422 82.6399 -213.782 -39.0398 -50.1419 -39.0397 -153.07 GPRESSURE: 2482000 -373.736 -58.374 -123.915 115.963 -192.837 -123.28 37.2416 -30.5684 -85.7547 PRESSAVG: 2482000 3.76399 58.3218 6.26197 58.3218 -4.24616 -27.9422 6.26197 -27.9422 -3.93313 GPRESSAVG: 2482000 3.90396 58.1645 6.1935 58.6529 -4.25867 -27.9276 6.72157 -27.4587 -3.91531 TIMING: 2482000 CPU: 6816.79, 0.00257358/step Wall: 6816.79, 0.00257358/step, 1.80008 hours remaining, 208.351562 MB of memory in use. ENERGY: 2482000 603.1958 1855.5737 1728.0413 103.1760 -211954.6330 17720.3560 0.0000 0.0000 34413.0785 -155531.2116 298.4481 -189944.2902 -155434.8381 298.3432 -249.9887 -217.4425 561086.0379 -1.4718 -1.4233 PRESSURE: 2483000 -77.9736 77.7676 -7.96753 77.768 75.0195 -119.8 -7.9684 -119.799 -76.6825 GPRESSURE: 2483000 -38.406 35.7891 -40.226 57.2187 96.4056 -137.484 49.9492 -168.134 -28.5576 PRESSAVG: 2483000 -21.2649 -22.9346 7.86551 -22.9346 24.2647 -3.52646 7.86549 -3.52648 4.1681 GPRESSAVG: 2483000 -21.5844 -22.7543 7.79453 -23.0767 24.4365 -3.17173 7.77631 -4.20795 4.28865 TIMING: 2483000 CPU: 6819.38, 0.00258355/step Wall: 6819.38, 0.00258355/step, 1.80633 hours remaining, 208.351562 MB of memory in use. ENERGY: 2483000 598.8948 1810.0557 1737.0473 96.8212 -212483.5999 18123.8237 0.0000 0.0000 34311.5048 -155805.4523 297.5672 -190116.9571 -155712.9411 298.4869 -26.5455 9.8140 559826.6459 2.3893 2.3802 PRESSURE: 2484000 109.743 47.6065 88.3203 47.6064 -154.762 88.9207 88.32 88.9213 -156.105 GPRESSURE: 2484000 188.942 31.829 35.3676 102.149 -133.437 15.4329 112.553 126.82 -157.633 PRESSAVG: 2484000 41.7112 -14.6811 11.4388 -14.6811 -37.1502 -15.4674 11.4389 -15.4674 -18.5538 GPRESSAVG: 2484000 41.8018 -14.7568 11.0495 -14.7084 -37.3046 -15.1168 11.5447 -15.7633 -18.4919 TIMING: 2484000 CPU: 6821.97, 0.00259438/step Wall: 6821.97, 0.00259438/step, 1.81319 hours remaining, 208.351562 MB of memory in use. ENERGY: 2484000 618.9633 1720.3568 1724.0872 100.7272 -212848.0445 18412.1069 0.0000 0.0000 34569.9819 -155701.8212 299.8088 -190271.8031 -155615.9031 298.3270 -67.0414 -34.0424 562657.9887 -4.6642 -4.6649 LDB: ============= START OF LOAD BALANCING ============== 6826 LDB: ============== END OF LOAD BALANCING =============== 6826 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6826.01 LDB: ============= START OF LOAD BALANCING ============== 6826.27 LDB: Largest compute 5843 load 0.022236 is 18.7% of average load 0.119121 LDB: Average compute 0.001343 is 1.1% of average load 0.119121 LDB: TIME 6826.27 LOAD: AVG 0.119121 MAX 0.167636 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.66 MB LDB: TIME 6826.27 LOAD: AVG 0.119121 MAX 0.167636 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: TIME 6826.27 LOAD: AVG 0.119121 MAX 0.167636 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: ============== END OF LOAD BALANCING =============== 6826.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6826.28 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2485000 WRITING COORDINATES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2485000 167.693 -151.08 26.2148 -151.081 55.2933 27.9355 26.2142 27.9354 369.217 GPRESSURE: 2485000 186.416 -167.97 -11.5054 -107.34 109.622 54.6386 89.288 24.8633 392.726 PRESSAVG: 2485000 7.46432 20.4179 -9.2201 20.4179 -11.9454 -4.81607 -9.22012 -4.81609 6.69514 GPRESSAVG: 2485000 7.40151 20.5185 -8.84883 20.7358 -11.7187 -5.3304 -9.45782 -3.85535 6.45627 TIMING: 2485000 CPU: 6826.65, 0.00467248/step Wall: 6826.65, 0.00467248/step, 3.26425 hours remaining, 210.464844 MB of memory in use. ENERGY: 2485000 585.6955 1758.4265 1718.1581 103.3184 -213012.2433 18862.3910 0.0000 0.0000 34471.0224 -155513.2314 298.9506 -189984.2539 -155423.3994 298.2695 197.4014 229.5883 561661.0055 0.7380 0.7130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2485000 WRITING VELOCITIES TO RESTART FILE AT STEP 2485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2486000 -146.675 -53.5402 10.5567 -53.5405 104.409 129.381 10.5574 129.382 -199.886 GPRESSURE: 2486000 -92.9047 -28.1633 -14.5312 -43.4137 136.478 136.074 6.4694 69.6729 -198.347 PRESSAVG: 2486000 -4.62483 3.0377 3.64859 3.03769 -8.37706 -5.39715 3.64861 -5.39711 1.27848 GPRESSAVG: 2486000 -4.51931 3.32582 3.74161 2.96565 -8.30942 -5.27813 3.33893 -5.61599 1.06214 TIMING: 2486000 CPU: 6834.2, 0.00755021/step Wall: 6834.2, 0.00755021/step, 5.27256 hours remaining, 210.464844 MB of memory in use. ENERGY: 2486000 583.4910 1783.9818 1741.0313 92.4441 -212498.2277 18167.6190 0.0000 0.0000 34440.6210 -155689.0395 298.6869 -190129.6605 -155588.5674 298.7702 -80.7175 -51.5911 560780.6012 -3.9078 -3.9222 PRESSURE: 2487000 -266.44 -29.5597 -57.9527 -29.5599 -128.138 170.196 -57.9524 170.196 -21.2551 GPRESSURE: 2487000 -205.555 -91.4721 -61.0047 -51.5646 -32.209 143.022 -15.483 191.015 -83.9578 PRESSAVG: 2487000 -23.9554 -0.697365 15.0176 -0.697373 27.0153 14.8803 15.0176 14.8802 1.03034 GPRESSAVG: 2487000 -23.9732 -1.0028 15.0241 -0.868676 26.8346 14.9779 15.4263 14.405 1.4104 TIMING: 2487000 CPU: 6836.76, 0.00256771/step Wall: 6836.76, 0.00256771/step, 1.79241 hours remaining, 210.464844 MB of memory in use. ENERGY: 2487000 616.2631 1816.3386 1702.1694 102.1956 -212039.1776 17937.7692 0.0000 0.0000 34361.7715 -155502.6702 298.0031 -189864.4417 -155405.0573 298.8249 -138.6111 -107.2404 561126.8915 1.3634 1.4239 PRESSURE: 2488000 -202.937 115.795 -225.925 115.795 -95.1376 -60.3176 -225.925 -60.317 -42.6086 GPRESSURE: 2488000 -171.541 97.3943 -198.884 118.184 -24.0826 -99.7615 -193.365 -1.70579 -48.3655 PRESSAVG: 2488000 2.54981 2.9782 -9.18046 2.9782 -31.0322 21.7877 -9.1805 21.7877 6.92566 GPRESSAVG: 2488000 2.35226 3.0097 -9.41587 3.31635 -31.1671 21.6225 -9.12363 22.3225 7.05815 TIMING: 2488000 CPU: 6839.34, 0.00257474/step Wall: 6839.34, 0.00257474/step, 1.79659 hours remaining, 210.464844 MB of memory in use. ENERGY: 2488000 633.1729 1733.7512 1717.0827 102.9591 -212315.6616 18126.4799 0.0000 0.0000 34605.6311 -155396.5849 300.1180 -190002.2160 -155302.0995 299.2918 -113.5612 -81.3297 560284.0745 -7.1856 -7.2522 LDB: ============= START OF LOAD BALANCING ============== 6843.37 LDB: ============== END OF LOAD BALANCING =============== 6843.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6843.37 LDB: ============= START OF LOAD BALANCING ============== 6843.63 LDB: Largest compute 5843 load 0.022256 is 18.7% of average load 0.119076 LDB: Average compute 0.001348 is 1.1% of average load 0.119076 LDB: TIME 6843.63 LOAD: AVG 0.119076 MAX 0.164678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.98 MB LDB: TIME 6843.63 LOAD: AVG 0.119076 MAX 0.164678 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.051 MB LDB: TIME 6843.63 LOAD: AVG 0.119076 MAX 0.164678 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6843.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6843.64 PRESSURE: 2489000 195.848 30.325 -87.2347 30.3245 67.383 -72.2693 -87.2357 -72.2691 -65.6205 GPRESSURE: 2489000 325.06 59.31 -69.8214 -38.1286 46.0692 -141.247 -188.605 -92.5088 -69.8148 PRESSAVG: 2489000 -23.7013 14.8417 -9.69698 14.8417 -3.69172 1.21683 -9.69701 1.21683 2.00221 GPRESSAVG: 2489000 -23.736 14.9774 -9.5335 14.7087 -3.66046 1.33871 -10.2268 1.16542 1.9781 TIMING: 2489000 CPU: 6841.93, 0.0025934/step Wall: 6841.93, 0.0025934/step, 1.8089 hours remaining, 210.781250 MB of memory in use. ENERGY: 2489000 595.4963 1784.4129 1718.5860 103.2526 -212678.9883 18340.3445 0.0000 0.0000 34156.2071 -155980.6889 296.2203 -190136.8960 -155889.0935 298.0319 65.8702 100.4380 560235.3250 -8.4636 -8.4728 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2490000 WRITING COORDINATES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2490000 31.3705 -131.257 -73.7043 -131.258 -397.812 -288.901 -73.7042 -288.902 -143.626 GPRESSURE: 2490000 42.8185 -114.66 -55.2983 -84.8523 -373.289 -296.66 -49.8579 -266.177 -90.1466 PRESSAVG: 2490000 0.702058 -17.4491 -4.78754 -17.4491 -4.60244 -11.0025 -4.78756 -11.0025 6.0113 GPRESSAVG: 2490000 0.563025 -17.5171 -4.46901 -17.1598 -4.37871 -11.0573 -4.71754 -11.0087 6.10478 TIMING: 2490000 CPU: 6844.53, 0.00259407/step Wall: 6844.53, 0.00259407/step, 1.80865 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: 2490000 577.3946 1771.3648 1723.1156 100.5188 -212224.0090 17988.0199 0.0000 0.0000 34309.4439 -155754.1515 297.5493 -190063.5953 -155658.5732 297.8121 -170.0227 -140.2059 561219.9642 0.7036 0.7630 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2490000 PRESSURE: 2491000 172.877 120.316 -10.059 120.315 -20.4796 80.9978 -10.059 80.9975 272.566 GPRESSURE: 2491000 203.669 108.487 40.4612 75.1271 30.9822 151.597 -42.6217 70.2353 275.308 PRESSAVG: 2491000 15.7616 -28.7551 8.0705 -28.7551 1.61353 10.3052 8.07052 10.3053 -27.5319 GPRESSAVG: 2491000 15.6307 -28.0342 7.87523 -29.1645 1.62664 10.2751 8.52393 10.1124 -27.3774 TIMING: 2491000 CPU: 6847.1, 0.00257081/step Wall: 6847.1, 0.00257081/step, 1.79171 hours remaining, 210.972656 MB of memory in use. ENERGY: 2491000 606.3592 1819.8380 1722.0701 102.0431 -212747.8868 18531.0737 0.0000 0.0000 34263.1398 -155703.3629 297.1477 -189966.5027 -155609.2676 297.8065 141.6545 169.9864 559229.7884 -3.3856 -3.3734 PRESSURE: 2492000 65.4402 187.301 -2.93461 187.3 -91.6455 -71.5606 -2.93531 -71.5613 56.1658 GPRESSURE: 2492000 108.062 273.043 -54.6679 158.637 -74.9919 -108.937 62.8596 -79.5083 106.406 PRESSAVG: 2492000 25.3557 -8.04247 23.1301 -8.04246 -9.32647 10.1441 23.1301 10.1442 -14.0534 GPRESSAVG: 2492000 25.4414 -8.47902 23.2932 -8.42347 -9.5683 10.4197 23.2413 9.92691 -14.2244 TIMING: 2492000 CPU: 6849.67, 0.00257108/step Wall: 6849.67, 0.00257108/step, 1.79118 hours remaining, 210.972656 MB of memory in use. ENERGY: 2492000 568.3136 1723.7522 1720.7899 110.7758 -212769.6453 18280.6870 0.0000 0.0000 34312.2220 -156053.1048 297.5734 -190365.3268 -155961.8676 297.3815 9.9868 46.4922 560249.5164 0.6586 0.5496 LDB: ============= START OF LOAD BALANCING ============== 6853.7 LDB: ============== END OF LOAD BALANCING =============== 6853.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6853.7 LDB: ============= START OF LOAD BALANCING ============== 6853.96 LDB: Largest compute 5842 load 0.022714 is 19.1% of average load 0.119042 LDB: Average compute 0.001345 is 1.1% of average load 0.119042 LDB: TIME 6853.96 LOAD: AVG 0.119042 MAX 0.165746 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 6853.96 LOAD: AVG 0.119042 MAX 0.165746 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: TIME 6853.96 LOAD: AVG 0.119042 MAX 0.165746 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: ============== END OF LOAD BALANCING =============== 6853.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6853.97 PRESSURE: 2493000 106.857 -115.607 42.5991 -115.607 -138.521 -12.023 42.5995 -12.0226 51.7087 GPRESSURE: 2493000 54.5465 -232.839 18.4058 -7.75639 -18.9392 -32.0174 33.1049 15.998 78.9771 PRESSAVG: 2493000 -4.33255 5.49143 -8.27885 5.49142 -13.7882 -34.76 -8.27885 -34.76 15.2396 GPRESSAVG: 2493000 -4.77131 5.3691 -8.33772 5.95535 -13.7127 -34.8766 -8.94873 -34.9269 15.2636 TIMING: 2493000 CPU: 6852.26, 0.00259064/step Wall: 6852.26, 0.00259064/step, 1.80409 hours remaining, 208.203125 MB of memory in use. ENERGY: 2493000 611.3359 1776.1432 1734.2332 100.2346 -212939.3072 18435.1363 0.0000 0.0000 34495.8676 -155786.3564 299.1661 -190282.2240 -155695.6294 297.3074 6.6814 38.1948 561458.8293 -0.9604 -1.0734 PRESSURE: 2494000 -86.5462 -85.1653 -64.7018 -85.165 130.403 -122.694 -64.7019 -122.693 0.949583 GPRESSURE: 2494000 -52.617 -80.6654 -121.56 -144.334 190.108 -130.007 -27.4708 -120.6 10.0951 PRESSAVG: 2494000 -0.280158 -15.8577 -6.98807 -15.8577 3.10784 -5.86127 -6.9881 -5.86134 -0.137164 GPRESSAVG: 2494000 -0.179122 -15.624 -7.24577 -15.566 2.98604 -5.88672 -6.44092 -5.36072 -0.236155 TIMING: 2494000 CPU: 6854.85, 0.00259228/step Wall: 6854.85, 0.00259228/step, 1.80452 hours remaining, 208.402344 MB of memory in use. ENERGY: 2494000 617.7920 1790.5109 1755.6635 117.2549 -212755.2193 18437.9729 0.0000 0.0000 34782.6733 -155253.3519 301.6534 -190036.0252 -155162.7485 298.8586 14.9354 49.1953 561501.9060 0.8968 0.8569 PRESSURE: 2495000 -39.5632 45.8569 -120.561 45.8572 -319.011 -75.3985 -120.561 -75.3986 -103.344 GPRESSURE: 2495000 -35.5181 60.3399 -37.5468 100.193 -289.369 -67.3572 -138.243 -64.3727 -42.9061 PRESSAVG: 2495000 12.9706 11.7544 11.9662 11.7544 5.02705 14.6409 11.9661 14.6409 -0.520195 GPRESSAVG: 2495000 12.6819 11.8934 12.2315 11.3592 4.97804 14.3375 11.9808 14.7506 -0.331488 TIMING: 2495000 CPU: 6857.43, 0.00258375/step Wall: 6857.43, 0.00258375/step, 1.79786 hours remaining, 208.402344 MB of memory in use. ENERGY: 2495000 599.9484 1775.2540 1741.5220 109.5918 -212056.3511 18003.5855 0.0000 0.0000 34457.8386 -155368.6109 298.8362 -189826.4494 -155281.4007 299.2547 -153.9728 -122.5977 562045.7972 5.8258 5.7761 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 13.977 107.836 168.98 107.835 137.384 -22.4528 168.98 -22.4542 264.508 GPRESSURE: 2496000 39.3287 62.5854 151.418 101.642 132.074 -6.98887 125.003 -31.2126 333.013 PRESSAVG: 2496000 32.2826 -21.4542 -3.82849 -21.4542 -4.23185 18.9397 -3.8285 18.9397 -27.1425 GPRESSAVG: 2496000 32.5212 -21.3378 -4.01167 -21.332 -4.30727 19.3933 -3.64112 18.8196 -27.6264 TIMING: 2496000 CPU: 6860.39, 0.00295945/step Wall: 6860.39, 0.00295945/step, 2.05846 hours remaining, 208.402344 MB of memory in use. ENERGY: 2496000 604.7378 1785.8541 1727.5896 96.0154 -212627.2093 18409.3930 0.0000 0.0000 34644.0212 -155359.5981 300.4509 -190003.6193 -155265.8938 299.2342 138.6231 168.1385 560222.0915 0.3027 0.1958 LDB: ============= START OF LOAD BALANCING ============== 6864.43 LDB: ============== END OF LOAD BALANCING =============== 6864.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6864.43 LDB: ============= START OF LOAD BALANCING ============== 6864.69 LDB: Largest compute 5843 load 0.023326 is 19.6% of average load 0.119108 LDB: Average compute 0.001349 is 1.1% of average load 0.119108 LDB: TIME 6864.69 LOAD: AVG 0.119108 MAX 0.164826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.488 MB LDB: TIME 6864.69 LOAD: AVG 0.119108 MAX 0.164826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.691 MB LDB: TIME 6864.69 LOAD: AVG 0.119108 MAX 0.164826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.691 MB LDB: ============== END OF LOAD BALANCING =============== 6864.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6864.7 PRESSURE: 2497000 -159.755 27.1263 -3.25994 27.1273 -16.6242 32.2901 -3.25994 32.2892 -220.93 GPRESSURE: 2497000 -98.2305 28.1964 -7.75671 -36.0785 84.8404 96.8382 48.5426 22.8458 -282.355 PRESSAVG: 2497000 4.66794 -3.4748 4.75624 -3.47483 10.814 13.352 4.75625 13.352 6.6942 GPRESSAVG: 2497000 4.39175 -3.57508 4.58735 -3.66948 10.9821 13.4043 4.36705 13.1786 6.71313 TIMING: 2497000 CPU: 6863, 0.00260621/step Wall: 6863, 0.00260621/step, 1.81204 hours remaining, 208.605469 MB of memory in use. ENERGY: 2497000 618.7548 1847.0673 1746.9464 100.4543 -212160.1546 18164.1462 0.0000 0.0000 34503.6176 -155179.1680 299.2333 -189682.7857 -155091.1766 299.3514 -132.4363 -98.5817 564280.7927 7.3921 7.3623 PRESSURE: 2498000 -152.371 -88.7016 -106.576 -88.7017 -71.6453 -98.2166 -106.576 -98.2161 -10.5822 GPRESSURE: 2498000 -135.228 -137.423 -42.184 -61.958 -40.9996 -83.702 -78.1805 -1.66038 36.4797 PRESSAVG: 2498000 -3.79504 7.96889 1.32182 7.96887 -6.35686 15.938 1.32176 15.938 -1.30126 GPRESSAVG: 2498000 -3.74965 8.18818 1.69567 8.26394 -6.17991 15.9877 1.20485 15.8165 -1.25514 TIMING: 2498000 CPU: 6865.58, 0.00257768/step Wall: 6865.58, 0.00257768/step, 1.79149 hours remaining, 208.605469 MB of memory in use. ENERGY: 2498000 621.0467 1773.7372 1780.0898 111.8828 -212517.0160 18438.9549 0.0000 0.0000 34618.0854 -155173.2191 300.2260 -189791.3046 -155079.6946 299.1468 -78.1995 -46.5825 563607.8578 -3.8177 -3.7282 PRESSURE: 2499000 -80.7241 117.498 -10.3223 117.499 -138.487 75.5747 -10.3221 75.5752 -335.859 GPRESSURE: 2499000 -86.7767 60.1699 -57.0767 132.713 -123.263 -1.15392 -2.41332 123.344 -251.394 PRESSAVG: 2499000 -19.4361 6.76459 15.7945 6.76459 16.0829 12.5234 15.7945 12.5235 5.16581 GPRESSAVG: 2499000 -19.476 6.74718 15.766 6.34357 15.6532 12.3147 16.023 12.6715 5.61828 TIMING: 2499000 CPU: 6868.15, 0.0025725/step Wall: 6868.15, 0.0025725/step, 1.78717 hours remaining, 208.605469 MB of memory in use. ENERGY: 2499000 612.9561 1773.7686 1750.1766 97.7712 -211925.8758 17995.6507 0.0000 0.0000 34466.8420 -155228.7107 298.9143 -189695.5526 -155132.7656 299.3867 -185.0232 -153.8113 562617.3598 0.6042 0.5985 PRESSURE: 2500000 -122.862 -167.471 -14.7836 -167.47 -13.2863 1.63265 -14.7833 1.63179 -169.39 GPRESSURE: 2500000 -45.215 -132.605 -56.3417 -125.217 4.70187 103.556 -27.1355 -121.05 -174.863 PRESSAVG: 2500000 15.0585 -38.292 18.4553 -38.292 -35.645 -27.7708 18.4552 -27.7708 20.4687 GPRESSAVG: 2500000 14.7418 -38.4073 18.2566 -38.079 -35.4232 -27.5691 18.2069 -27.716 20.4587 TIMING: 2500000 CPU: 6870.73, 0.00258039/step Wall: 6870.73, 0.00258039/step, 1.79194 hours remaining, 208.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2500000 624.1781 1762.7718 1722.3582 90.2769 -212452.7569 18182.7007 0.0000 0.0000 34498.5716 -155571.8995 299.1895 -190070.4711 -155477.6220 299.4939 -101.8459 -71.7919 561599.3146 -0.0393 -0.0743 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2500000 WRITING COORDINATES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 6874.8 LDB: ============== END OF LOAD BALANCING =============== 6874.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6874.8 LDB: ============= START OF LOAD BALANCING ============== 6875.06 LDB: Largest compute 5843 load 0.021922 is 18.4% of average load 0.119077 LDB: Average compute 0.001340 is 1.1% of average load 0.119077 LDB: TIME 6875.06 LOAD: AVG 0.119077 MAX 0.165223 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.176 MB LDB: TIME 6875.06 LOAD: AVG 0.119077 MAX 0.165223 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.254 MB LDB: TIME 6875.06 LOAD: AVG 0.119077 MAX 0.165223 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6875.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6875.07 PRESSURE: 2501000 53.5141 103.033 -25.7308 103.034 3.64644 140.075 -25.7322 140.073 -298.108 GPRESSURE: 2501000 92.2819 106.368 -26.9114 58.4689 24.2318 136.501 25.7701 37.4578 -258.12 PRESSAVG: 2501000 -4.20723 -19.1283 4.6023 -19.1284 18.1316 -8.80869 4.60236 -8.80873 0.891863 GPRESSAVG: 2501000 -3.85234 -19.263 4.86228 -19.0833 17.8249 -9.27654 4.69141 -8.92233 0.716401 TIMING: 2501000 CPU: 6873.36, 0.00262615/step Wall: 6873.36, 0.00262615/step, 1.82299 hours remaining, 209.179688 MB of memory in use. ENERGY: 2501000 591.1836 1813.6326 1734.6146 87.0926 -212597.3410 18186.6818 0.0000 0.0000 34543.5014 -155640.6344 299.5792 -190184.1358 -155549.8812 298.9312 -80.3160 -47.2021 560401.2192 4.9387 4.8963 PRESSURE: 2502000 -125.048 -70.3758 -11.8394 -70.3753 17.6469 -135.914 -11.8392 -135.914 -152.985 GPRESSURE: 2502000 -93.0426 -60.808 26.4714 5.51816 36.6429 -114.264 8.54834 -77.5307 -114.274 PRESSAVG: 2502000 -28.5596 6.71777 -9.53952 6.7178 10.5521 -19.1013 -9.5395 -19.1013 18.9639 GPRESSAVG: 2502000 -28.864 7.12815 -10.0714 6.69271 10.8879 -18.717 -9.47006 -19.1813 18.9239 TIMING: 2502000 CPU: 6875.93, 0.00257216/step Wall: 6875.93, 0.00257216/step, 1.78479 hours remaining, 209.382812 MB of memory in use. ENERGY: 2502000 620.9059 1832.0554 1732.2527 90.2060 -212653.1638 18173.9843 0.0000 0.0000 34582.6008 -155621.1587 299.9182 -190203.7594 -155521.2923 298.7851 -86.7954 -56.8913 561015.0363 0.3188 0.3159 PRESSURE: 2503000 -22.693 198.818 -216.735 198.819 46.9872 200.101 -216.734 200.102 111.86 GPRESSURE: 2503000 -31.6553 153.187 -191.3 153.794 107.204 179.717 -167.057 108.028 154.87 PRESSAVG: 2503000 -1.59857 15.75 0.80299 15.75 16.4803 -5.27649 0.803029 -5.27651 -3.59312 GPRESSAVG: 2503000 -1.19779 15.492 0.95873 15.837 16.3589 -5.80852 0.475229 -4.69846 -3.6546 TIMING: 2503000 CPU: 6878.49, 0.0025607/step Wall: 6878.49, 0.0025607/step, 1.77613 hours remaining, 209.382812 MB of memory in use. ENERGY: 2503000 584.1142 1801.3078 1737.5126 108.3640 -212373.5655 18331.1045 0.0000 0.0000 34550.0716 -155261.0909 299.6361 -189811.1625 -155172.9703 298.9488 45.3846 76.8062 562376.5522 3.7629 3.8355 PRESSURE: 2504000 -105.837 26.3975 -163.169 26.3992 109.971 38.6661 -163.169 38.6663 144.174 GPRESSURE: 2504000 -37.2268 78.6568 -255.587 26.0552 149.781 34.071 -56.0713 -19.6346 142.855 PRESSAVG: 2504000 -3.97327 -16.2568 -16.794 -16.2568 -7.97891 -26.1454 -16.794 -26.1454 7.54881 GPRESSAVG: 2504000 -4.28464 -16.2755 -16.6528 -16.1095 -7.98174 -25.9156 -17.0353 -26.5199 7.71096 TIMING: 2504000 CPU: 6881.05, 0.00256402/step Wall: 6881.05, 0.00256402/step, 1.77772 hours remaining, 209.382812 MB of memory in use. ENERGY: 2504000 597.1448 1766.2223 1736.5330 103.9220 -212593.5512 18376.5182 0.0000 0.0000 34675.0344 -155338.1766 300.7199 -190013.2109 -155248.5500 299.4923 49.4361 85.1366 561624.3490 -1.4678 -1.5185 LDB: ============= START OF LOAD BALANCING ============== 6885.08 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6885.08 LDB: =============== DONE WITH MIGRATION ================ 6885.08 LDB: ============= START OF LOAD BALANCING ============== 6885.34 LDB: Largest compute 5832 load 0.021182 is 17.8% of average load 0.119117 LDB: Average compute 0.001346 is 1.1% of average load 0.119117 LDB: TIME 6885.34 LOAD: AVG 0.119117 MAX 0.16663 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.688 MB LDB: TIME 6885.34 LOAD: AVG 0.119117 MAX 0.16663 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: TIME 6885.34 LOAD: AVG 0.119117 MAX 0.16663 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6885.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6885.35 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2505000 WRITING COORDINATES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2505000 58.4151 -9.25913 -2.76975 -9.25953 -59.8081 -147.465 -2.76962 -147.466 -56.9989 GPRESSURE: 2505000 89.0967 8.82358 -80.7485 -51.628 -29.2266 -17.1165 -47.8493 -197.338 -14.3431 PRESSAVG: 2505000 -0.858845 14.0322 24.8186 14.0322 19.803 -6.60569 24.8185 -6.60569 -28.9365 GPRESSAVG: 2505000 -0.85276 14.0975 24.7769 13.8491 19.6566 -6.44808 25.1224 -6.61893 -28.8691 TIMING: 2505000 CPU: 6883.65, 0.00259965/step Wall: 6883.65, 0.00259965/step, 1.8017 hours remaining, 208.531250 MB of memory in use. ENERGY: 2505000 626.1643 1770.2871 1720.9272 105.8100 -212447.3311 18124.9332 0.0000 0.0000 34467.1806 -155632.0287 298.9173 -190099.2093 -155537.8039 298.7846 -19.4640 15.1757 559670.5286 -3.3308 -3.3551 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2505000 PRESSURE: 2506000 139.341 -14.3842 215.109 -14.3849 284.518 179.693 215.11 179.695 56.7479 GPRESSURE: 2506000 137.466 7.45785 83.0192 -101.241 325.747 189.551 196.085 199.74 111.32 PRESSAVG: 2506000 -9.9927 4.76479 36.7655 4.76479 -15.8688 11.3836 36.7655 11.3837 28.7062 GPRESSAVG: 2506000 -9.65429 4.54516 36.628 5.18782 -16.038 11.3455 36.3439 11.3698 28.6056 TIMING: 2506000 CPU: 6886.22, 0.00256349/step Wall: 6886.22, 0.00256349/step, 1.77593 hours remaining, 208.531250 MB of memory in use. ENERGY: 2506000 606.6644 1808.5814 1740.4456 104.5490 -212510.8864 18601.3411 0.0000 0.0000 34379.2525 -155270.0525 298.1547 -189649.3050 -155168.9390 299.0061 160.2021 191.5108 562650.7414 0.9482 0.9711 PRESSURE: 2507000 -67.2108 -54.3328 43.7344 -54.3325 151.889 58.7307 43.7349 58.7332 33.8936 GPRESSURE: 2507000 -44.9015 -94.5856 127.843 -65.9174 184.997 -28.0189 -21.6924 142.08 80.637 PRESSAVG: 2507000 14.6241 25.5219 18.053 25.5219 -16.8245 -2.6217 18.053 -2.62167 -1.14912 GPRESSAVG: 2507000 14.6351 25.4143 18.1214 24.8277 -16.7287 -2.62519 18.2653 -2.91511 -1.19944 TIMING: 2507000 CPU: 6888.79, 0.00257438/step Wall: 6888.79, 0.00257438/step, 1.78276 hours remaining, 208.531250 MB of memory in use. ENERGY: 2507000 571.8633 1778.8046 1737.7297 106.7857 -212316.5052 18314.7203 0.0000 0.0000 34906.8499 -154899.7517 302.7303 -189806.6016 -154802.6908 299.6123 39.5241 73.5775 561613.6585 -1.1165 -1.0977 PRESSURE: 2508000 171.535 -234.133 -100.407 -234.133 -49.1718 -91.1788 -100.408 -91.1777 -145.104 GPRESSURE: 2508000 203.368 -215.861 1.66677 -152.447 -1.12412 -53.5861 -96.8413 -89.6542 -139.852 PRESSAVG: 2508000 18.3939 25.0459 -15.2191 25.0459 12.7527 -17.7119 -15.2191 -17.7118 -31.0276 GPRESSAVG: 2508000 18.2864 25.4123 -15.0247 25.2627 12.9839 -17.8363 -15.3827 -17.1841 -31.0569 TIMING: 2508000 CPU: 6891.37, 0.0025772/step Wall: 6891.37, 0.0025772/step, 1.784 hours remaining, 208.531250 MB of memory in use. ENERGY: 2508000 599.4689 1823.3126 1722.6373 98.2137 -211777.9353 18038.2085 0.0000 0.0000 34508.3437 -154987.7506 299.2743 -189496.0943 -154891.0412 300.3654 -7.5802 20.7973 561897.5001 0.0397 0.0711 LDB: ============= START OF LOAD BALANCING ============== 6895.39 LDB: ============== END OF LOAD BALANCING =============== 6895.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6895.39 LDB: ============= START OF LOAD BALANCING ============== 6895.65 LDB: Largest compute 5843 load 0.021559 is 18.1% of average load 0.119077 LDB: Average compute 0.001355 is 1.1% of average load 0.119077 LDB: TIME 6895.65 LOAD: AVG 0.119077 MAX 0.162842 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.375 MB LDB: TIME 6895.66 LOAD: AVG 0.119077 MAX 0.162842 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 6895.66 LOAD: AVG 0.119077 MAX 0.162842 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: ============== END OF LOAD BALANCING =============== 6895.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6895.66 PRESSURE: 2509000 70.1178 -23.2231 -158.648 -23.2227 -129.052 58.8306 -158.648 58.8314 -238.573 GPRESSURE: 2509000 89.2462 -88.7459 -150.46 -51.8845 -94.1483 65.8369 -154.313 56.3201 -200.059 PRESSAVG: 2509000 -29.992 14.0556 13.4199 14.0556 7.06147 -10.1562 13.42 -10.1562 22.9284 GPRESSAVG: 2509000 -29.8515 13.9901 12.808 14.1394 7.01821 -10.2885 13.7002 -10.3113 22.9835 TIMING: 2509000 CPU: 6893.95, 0.00258493/step Wall: 6893.95, 0.00258493/step, 1.78863 hours remaining, 208.988281 MB of memory in use. ENERGY: 2509000 627.2519 1793.9605 1712.0124 100.2554 -212055.3939 18104.7164 0.0000 0.0000 34547.1951 -155170.0021 299.6112 -189717.1972 -155078.2792 299.7271 -99.1689 -68.3205 561147.7963 -0.0007 0.0501 PRESSURE: 2510000 54.8005 -113.443 119.944 -113.443 -2.72303 -10.8237 119.944 -10.8222 -68.2903 GPRESSURE: 2510000 88.9487 -44.2965 131.787 -65.733 72.0568 -86.8405 70.9537 -52.8362 -78.4489 PRESSAVG: 2510000 -1.69963 18.2777 28.7057 18.2777 23.3197 -11.9606 28.7057 -11.9606 -24.2123 GPRESSAVG: 2510000 -1.45723 18.4096 28.973 18.6433 23.4617 -11.9095 28.3672 -12.2654 -24.3902 TIMING: 2510000 CPU: 6896.52, 0.00257124/step Wall: 6896.52, 0.00257124/step, 1.77844 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2510000 550.1993 1793.2576 1746.7477 104.3936 -212126.5157 18200.9785 0.0000 0.0000 34388.7793 -155342.1599 298.2373 -189730.9392 -155252.8692 299.4001 -5.4043 27.5189 561925.8940 -0.8641 -0.7952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2510000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2510000 WRITING COORDINATES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2511000 -54.2938 -47.1143 9.61041 -47.1149 180.758 38.6761 9.6099 38.6755 290.667 GPRESSURE: 2511000 63.5901 -46.6548 43.3985 -53.5486 160.056 35.0813 -44.1692 40.3719 289.032 PRESSAVG: 2511000 -1.4871 -6.93384 -16.3533 -6.93387 -1.82376 -12.3288 -16.3533 -12.3288 4.15523 GPRESSAVG: 2511000 -1.25937 -7.61963 -16.3345 -6.72759 -2.1274 -12.7061 -16.2066 -12.3617 4.2577 TIMING: 2511000 CPU: 6900.46, 0.00394011/step Wall: 6900.46, 0.00394011/step, 2.72415 hours remaining, 209.191406 MB of memory in use. ENERGY: 2511000 600.5342 1801.6164 1732.7644 111.9976 -212687.0054 18574.9369 0.0000 0.0000 34538.0522 -155327.1037 299.5319 -189865.1559 -155233.5916 299.1048 139.0439 170.8927 560726.3915 0.2815 0.2903 PRESSURE: 2512000 -170.761 -12.7391 100.575 -12.7383 246.627 -53.0253 100.575 -53.0236 -31.0157 GPRESSURE: 2512000 -110.359 48.0234 67.6615 -73.3423 261.962 -51.1747 165.807 -41.8293 6.11869 PRESSAVG: 2512000 -39.0983 -12.6333 -20.1415 -12.6333 43.3402 25.1514 -20.1415 25.1514 7.00176 GPRESSAVG: 2512000 -39.1573 -12.2041 -20.1582 -13.1172 43.2541 25.4875 -19.9319 25.2006 7.25414 TIMING: 2512000 CPU: 6903.03, 0.00256442/step Wall: 6903.03, 0.00256442/step, 1.7723 hours remaining, 209.191406 MB of memory in use. ENERGY: 2512000 607.5183 1815.9834 1740.9087 90.9605 -212033.5671 18235.1338 0.0000 0.0000 34396.5091 -155146.5531 298.3044 -189543.0623 -155058.3016 299.7195 14.9501 52.5738 562148.5881 3.7479 3.7837 LDB: ============= START OF LOAD BALANCING ============== 6907.05 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6907.05 LDB: =============== DONE WITH MIGRATION ================ 6907.06 LDB: ============= START OF LOAD BALANCING ============== 6907.31 LDB: Largest compute 5842 load 0.020515 is 17.2% of average load 0.119102 LDB: Average compute 0.001353 is 1.1% of average load 0.119102 LDB: TIME 6907.32 LOAD: AVG 0.119102 MAX 0.165859 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.406 MB LDB: TIME 6907.32 LOAD: AVG 0.119102 MAX 0.165859 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 6907.32 LOAD: AVG 0.119102 MAX 0.165859 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: ============== END OF LOAD BALANCING =============== 6907.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6907.33 PRESSURE: 2513000 -147.095 -111.69 54.2655 -111.688 -55.0061 -160.219 54.2661 -160.22 -254.423 GPRESSURE: 2513000 -73.5447 -114.339 103.744 -122.211 -10.0541 -201.733 60.8953 -99.3581 -269.379 PRESSAVG: 2513000 -27.6512 7.66573 -46.0031 7.66573 -8.47921 -0.277093 -46.0031 -0.277081 19.2108 GPRESSAVG: 2513000 -27.7427 7.85722 -45.9365 7.59682 -8.22829 -0.633629 -46.1005 -0.0232258 19.1725 TIMING: 2513000 CPU: 6905.61, 0.00257776/step Wall: 6905.61, 0.00257776/step, 1.7808 hours remaining, 210.007812 MB of memory in use. ENERGY: 2513000 614.7481 1778.2963 1713.8935 97.9890 -211807.1674 17953.1695 0.0000 0.0000 34568.8585 -155080.2125 299.7991 -189649.0711 -154989.1508 299.8479 -152.1748 -117.6594 561421.0917 -5.6399 -5.5995 PRESSURE: 2514000 10.919 -84.2391 -1.89682 -84.2395 309.492 94.3939 -1.89606 94.3934 36.3062 GPRESSURE: 2514000 40.1739 -40.6842 -120.44 -194.507 293.936 172.085 102.057 10.268 117.622 PRESSAVG: 2514000 -40.8346 16.036 -1.33491 16.036 42.5513 9.88702 -1.33491 9.887 -1.00598 GPRESSAVG: 2514000 -40.7053 15.8133 -1.57942 16.2777 42.0124 10.4111 -1.14551 9.22011 -0.760139 TIMING: 2514000 CPU: 6908.17, 0.00256098/step Wall: 6908.17, 0.00256098/step, 1.7685 hours remaining, 210.210938 MB of memory in use. ENERGY: 2514000 591.1151 1806.5705 1731.2404 98.1022 -212487.2170 18297.7977 0.0000 0.0000 34608.9611 -155353.4300 300.1469 -189962.3911 -155252.2122 299.4169 118.9059 150.5773 559549.7193 0.2369 0.1823 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: 2515000 -134.554 -46.1132 -39.8185 -46.1141 -42.5125 -23.2637 -39.8194 -23.2636 116.893 GPRESSURE: 2515000 -154.97 -16.2707 -45.5872 -79.0385 7.84781 -102.523 -27.6883 -36.4334 177.778 PRESSAVG: 2515000 11.2653 -29.129 -5.11936 -29.1291 10.4337 -8.65056 -5.11937 -8.6506 -19.9823 GPRESSAVG: 2515000 10.6777 -29.2552 -5.05129 -29.7088 11.0657 -8.85648 -5.18528 -8.21562 -20.2068 TIMING: 2515000 CPU: 6910.77, 0.00260547/step Wall: 6910.77, 0.00260547/step, 1.7985 hours remaining, 210.210938 MB of memory in use. ENERGY: 2515000 593.8682 1760.4848 1751.4039 94.8767 -212461.6086 18297.5938 0.0000 0.0000 34447.5541 -155515.8271 298.7471 -189963.3812 -155419.8854 298.8443 -20.0579 10.2189 562833.7751 0.5722 0.5122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2515000 PRESSURE: 2516000 148.817 51.016 -41.5871 51.016 -173.938 78.1171 -41.5868 78.1176 -97.6161 GPRESSURE: 2516000 156.471 -45.1106 -33.0033 84.4746 -169.836 164.254 0.374565 44.6505 -20.7607 PRESSAVG: 2516000 3.10696 5.97807 13.6235 5.97807 -13.4733 20.217 13.6235 20.217 0.967352 GPRESSAVG: 2516000 3.34486 6.09742 13.7682 5.62754 -13.485 20.1747 13.7615 20.1983 0.859408 TIMING: 2516000 CPU: 6913.35, 0.00257451/step Wall: 6913.35, 0.00257451/step, 1.77641 hours remaining, 210.210938 MB of memory in use. ENERGY: 2516000 601.1144 1740.3996 1745.2171 119.8216 -212614.1414 18262.9079 0.0000 0.0000 34363.5609 -155781.1198 298.0186 -190144.6807 -155680.5998 298.5813 -40.9125 -11.3755 560544.6177 -3.1330 -3.0936 LDB: ============= START OF LOAD BALANCING ============== 6917.38 LDB: ============== END OF LOAD BALANCING =============== 6917.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6917.38 LDB: ============= START OF LOAD BALANCING ============== 6917.64 LDB: Largest compute 5842 load 0.023828 is 20.0% of average load 0.119114 LDB: Average compute 0.001355 is 1.1% of average load 0.119114 LDB: TIME 6917.64 LOAD: AVG 0.119114 MAX 0.16608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.875 MB LDB: TIME 6917.64 LOAD: AVG 0.119114 MAX 0.16608 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: TIME 6917.64 LOAD: AVG 0.119114 MAX 0.16608 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6917.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6917.65 PRESSURE: 2517000 -91.1629 -9.91179 195.677 -9.91166 -41.2556 -122.695 195.678 -122.695 8.31746 GPRESSURE: 2517000 -54.0796 11.4663 212.723 64.0837 2.17184 -68.2904 147.829 -137.818 19.6169 PRESSAVG: 2517000 32.512 26.3188 9.59231 26.3188 30.3292 -3.15719 9.59229 -3.1572 -54.8484 GPRESSAVG: 2517000 32.5263 26.0037 9.57397 26.8935 30.3949 -3.13848 9.36535 -3.01086 -54.6514 TIMING: 2517000 CPU: 6915.93, 0.00258564/step Wall: 6915.93, 0.00258564/step, 1.78337 hours remaining, 207.835938 MB of memory in use. ENERGY: 2517000 589.9368 1841.2372 1736.8999 89.7360 -212668.7994 18287.8639 0.0000 0.0000 34574.9700 -155548.1556 299.8521 -190123.1256 -155461.7470 298.3175 -41.3670 -10.7636 561286.7138 2.6643 2.7566 PRESSURE: 2518000 -47.7742 -153.949 185.89 -153.949 47.8584 -116.439 185.89 -116.438 234.049 GPRESSURE: 2518000 -6.61149 -198.469 232.419 -87.5624 54.2825 -154.04 123.377 -127.84 279.191 PRESSAVG: 2518000 -1.21442 5.57184 -9.17084 5.57186 56.1623 -10.9723 -9.17085 -10.9723 -18.7027 GPRESSAVG: 2518000 -1.18668 5.8813 -8.98177 5.86432 56.1022 -10.9 -9.02239 -11.0318 -18.6271 TIMING: 2518000 CPU: 6918.5, 0.00257012/step Wall: 6918.5, 0.00257012/step, 1.77196 hours remaining, 208.035156 MB of memory in use. ENERGY: 2518000 586.5155 1790.2854 1737.6589 116.0369 -212498.3115 18401.0358 0.0000 0.0000 34524.7124 -155342.0667 299.4162 -189866.7791 -155249.6826 299.2328 78.0443 108.9541 560686.9927 12.0817 12.0961 PRESSURE: 2519000 117.41 56.5373 63.1069 56.5377 140.327 -93.5275 63.1076 -93.5265 -244.321 GPRESSURE: 2519000 133.152 141.396 5.75231 37.0195 147.608 -63.0397 59.4318 -27.6057 -166.606 PRESSAVG: 2519000 22.4475 17.0593 0.943275 17.0594 -36.5714 6.89253 0.943251 6.89251 -10.0567 GPRESSAVG: 2519000 22.1172 17.344 0.863293 16.5746 -36.435 6.95103 0.849 6.92559 -9.94806 TIMING: 2519000 CPU: 6921.06, 0.00256205/step Wall: 6921.06, 0.00256205/step, 1.76568 hours remaining, 208.035156 MB of memory in use. ENERGY: 2519000 589.4804 1818.0512 1723.9290 110.7084 -212438.7053 18316.2793 0.0000 0.0000 34572.8031 -155307.4537 299.8333 -189880.2569 -155219.4372 299.3925 4.4720 38.0511 561544.1471 -8.0602 -8.0886 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2520000 WRITING COORDINATES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2520000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2520000 185.259 100.969 -3.29222 100.97 58.7699 147.069 -3.29207 147.069 -69.0775 GPRESSURE: 2520000 185.989 96.6369 11.9264 51.6736 125.817 168.618 -34.3921 127.823 -45.3347 PRESSAVG: 2520000 43.3091 17.3692 -17.1496 17.3692 9.24498 -0.745711 -17.1495 -0.745701 -39.1863 GPRESSAVG: 2520000 43.3382 17.2279 -17.047 17.5219 9.34883 -0.967549 -17.0465 -0.771582 -39.3105 TIMING: 2520000 CPU: 6923.64, 0.00257747/step Wall: 6923.64, 0.00257747/step, 1.77559 hours remaining, 208.035156 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: 2520000 598.7644 1782.1675 1739.6769 109.9834 -212459.5641 18416.4957 0.0000 0.0000 34897.8077 -154914.6685 302.6519 -189812.4762 -154822.7083 300.2666 58.3170 88.8237 560650.6042 4.4559 4.4589 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2520000 LDB: ============= START OF LOAD BALANCING ============== 6927.67 LDB: ============== END OF LOAD BALANCING =============== 6927.67 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6927.67 LDB: ============= START OF LOAD BALANCING ============== 6927.93 LDB: Largest compute 5842 load 0.022249 is 18.7% of average load 0.119045 LDB: Average compute 0.001359 is 1.1% of average load 0.119045 LDB: TIME 6927.93 LOAD: AVG 0.119045 MAX 0.162694 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 6927.93 LOAD: AVG 0.119045 MAX 0.162694 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 6927.93 LOAD: AVG 0.119045 MAX 0.162694 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: ============== END OF LOAD BALANCING =============== 6927.94 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6927.94 PRESSURE: 2521000 11.6528 109.148 161.127 109.148 100.91 -89.2625 161.126 -89.2608 221.384 GPRESSURE: 2521000 40.1681 105.38 112.393 184.215 111.352 -42.3711 206.568 -192.791 282.677 PRESSAVG: 2521000 49.1833 32.2298 -7.82177 32.2298 -10.8857 32.8539 -7.82177 32.8539 -32.4946 GPRESSAVG: 2521000 49.5806 32.4211 -7.74763 32.0357 -11.0955 33.0499 -7.77319 32.5454 -32.666 TIMING: 2521000 CPU: 6926.22, 0.00257889/step Wall: 6926.22, 0.00257889/step, 1.77585 hours remaining, 209.375000 MB of memory in use. ENERGY: 2521000 585.0342 1752.6017 1711.2373 98.6799 -211930.3317 18266.3449 0.0000 0.0000 34612.6738 -154903.7600 300.1791 -189516.4338 -154816.5186 300.6405 111.3156 144.7321 560746.1943 1.9343 1.9397 PRESSURE: 2522000 -46.67 -126.382 -98.924 -126.381 -18.5143 28.043 -98.924 28.0445 44.2922 GPRESSURE: 2522000 -25.3552 -105.833 -150.217 -108.235 32.9726 66.2843 -49.2138 47.1965 78.166 PRESSAVG: 2522000 19.1983 -33.2791 19.5795 -33.2791 16.5722 -2.27529 19.5794 -2.27526 -20.2079 GPRESSAVG: 2522000 19.326 -33.2128 19.2201 -33.3833 16.5687 -2.2786 19.839 -1.96012 -20.4023 TIMING: 2522000 CPU: 6928.79, 0.00256774/step Wall: 6928.79, 0.00256774/step, 1.76746 hours remaining, 209.375000 MB of memory in use. ENERGY: 2522000 597.2961 1747.7566 1733.8466 90.9869 -212222.3307 18311.3824 0.0000 0.0000 34603.4512 -155137.6109 300.0991 -189741.0621 -155037.0748 300.2242 -6.9640 28.5945 561738.7717 5.1875 5.1641 PRESSURE: 2523000 -69.4677 30.9208 -62.1179 30.9214 249.709 -66.0222 -62.1175 -66.0227 122.933 GPRESSURE: 2523000 -75.0341 8.76285 -85.9355 79.4626 297.79 -73.6947 -154.86 -112.383 189.486 PRESSAVG: 2523000 -29.0682 6.35847 -9.66773 6.35848 -7.00864 28.9752 -9.66771 28.9753 33.0796 GPRESSAVG: 2523000 -29.3139 5.69754 -9.37672 7.01801 -6.77385 28.706 -10.118 29.1142 33.1614 TIMING: 2523000 CPU: 6931.36, 0.00257124/step Wall: 6931.36, 0.00257124/step, 1.76915 hours remaining, 209.375000 MB of memory in use. ENERGY: 2523000 601.5955 1728.3970 1731.0533 102.6710 -213027.6133 18661.4801 0.0000 0.0000 34700.1321 -155502.2843 300.9375 -190202.4164 -155414.5538 299.4771 101.0583 137.4139 560418.7546 -0.9991 -0.9755 PRESSURE: 2524000 -129.85 17.2897 199.786 17.2908 19.7813 78.9197 199.786 78.9198 -43.8492 GPRESSURE: 2524000 -118.279 -7.74726 131.214 18.8396 93.524 148.936 239.288 125.512 -32.4667 PRESSAVG: 2524000 -6.0056 -7.10476 5.00682 -7.10474 2.41513 -8.75598 5.00681 -8.75593 0.706016 GPRESSAVG: 2524000 -6.16848 -6.46986 5.2925 -7.61135 2.60629 -8.46576 4.92756 -9.42436 0.595892 TIMING: 2524000 CPU: 6933.92, 0.0025589/step Wall: 6933.92, 0.0025589/step, 1.75995 hours remaining, 209.375000 MB of memory in use. ENERGY: 2524000 607.2336 1763.9841 1751.4965 122.6801 -212798.3519 18244.4136 0.0000 0.0000 34593.6452 -155714.8988 300.0140 -190308.5440 -155625.6871 298.9251 -51.3060 -19.0739 559391.2679 -0.9615 -0.9888 LDB: ============= START OF LOAD BALANCING ============== 6937.95 LDB: ============== END OF LOAD BALANCING =============== 6937.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6937.95 LDB: ============= START OF LOAD BALANCING ============== 6938.21 LDB: Largest compute 5842 load 0.021404 is 18.0% of average load 0.119034 LDB: Average compute 0.001353 is 1.1% of average load 0.119034 LDB: TIME 6938.21 LOAD: AVG 0.119034 MAX 0.165106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.496 MB LDB: TIME 6938.21 LOAD: AVG 0.119034 MAX 0.165106 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: TIME 6938.21 LOAD: AVG 0.119034 MAX 0.165106 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: ============== END OF LOAD BALANCING =============== 6938.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6938.22 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: 2525000 -57.7554 68.3648 45.437 68.3651 -233.389 -98.5186 45.4375 -98.5186 178.047 GPRESSURE: 2525000 -33.8744 46.5021 106.753 69.3169 -199.43 -127.458 -12.5137 -80.1012 211.296 PRESSAVG: 2525000 -8.09493 3.41014 2.77925 3.41015 -29.4075 -0.874411 2.77925 -0.874404 31.448 GPRESSAVG: 2525000 -7.96772 3.31315 2.58367 3.34624 -29.3511 -1.19562 2.64972 -0.290867 31.3662 TIMING: 2525000 CPU: 6936.57, 0.00264867/step Wall: 6936.57, 0.00264867/step, 1.82096 hours remaining, 211.296875 MB of memory in use. ENERGY: 2525000 589.6333 1756.7965 1724.7440 113.0212 -212283.7946 18242.3139 0.0000 0.0000 34391.5579 -155465.7278 298.2614 -189857.2857 -155372.1229 298.4728 -37.6989 -7.3361 562310.5348 -2.0181 -1.9842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2525000 PRESSURE: 2526000 87.4742 -44.3886 -58.3122 -44.3887 -306.016 -97.9846 -58.3117 -97.983 -383.118 GPRESSURE: 2526000 98.1859 -39.9455 -26.0981 -10.3301 -258.111 -7.70618 -35.8194 -206.894 -348.962 PRESSAVG: 2526000 58.5099 -23.7965 8.22254 -23.7964 -27.2872 2.96107 8.22257 2.96109 -27.988 GPRESSAVG: 2526000 58.3609 -23.544 8.33958 -23.6124 -27.4385 3.06547 8.17436 3.11212 -27.6615 TIMING: 2526000 CPU: 6939.14, 0.00257681/step Wall: 6939.14, 0.00257681/step, 1.77084 hours remaining, 211.296875 MB of memory in use. ENERGY: 2526000 583.0965 1753.4849 1737.7704 108.6542 -211761.0719 17895.4931 0.0000 0.0000 34520.0367 -155162.5361 299.3757 -189682.5728 -155078.0983 298.8378 -200.5533 -169.6289 563728.5906 1.0782 1.0869 PRESSURE: 2527000 225.367 -127.454 34.3936 -127.453 -188.583 -73.2442 34.3929 -73.2425 -107.939 GPRESSURE: 2527000 220.355 -166.659 -18.3937 -127.503 -107.698 -120.189 -13.3463 0.355657 -83.8828 PRESSAVG: 2527000 21.1309 -9.95349 -0.264967 -9.95351 -2.69598 10.7575 -0.264959 10.7575 -10.6923 GPRESSAVG: 2527000 21.0499 -10.0169 -0.648043 -9.74845 -2.46745 11.1765 -0.37138 10.2779 -10.7071 TIMING: 2527000 CPU: 6941.71, 0.00256897/step Wall: 6941.71, 0.00256897/step, 1.76474 hours remaining, 211.296875 MB of memory in use. ENERGY: 2527000 602.2227 1757.0877 1710.5743 96.0663 -212036.6923 18319.4567 0.0000 0.0000 34912.2411 -154639.0435 302.7771 -189551.2846 -154541.0154 300.1071 -23.7184 9.5915 562801.2978 2.5809 2.6251 PRESSURE: 2528000 -202.733 -17.5768 -135.736 -17.5749 -194.761 59.57 -135.737 59.5713 -77.9155 GPRESSURE: 2528000 -172.762 -51.3731 -118.138 47.9184 -163.589 169.264 -109.496 -32.6803 -45.6237 PRESSAVG: 2528000 4.87568 -3.28993 7.58646 -3.28991 -7.36822 -26.5781 7.58651 -26.5781 -3.23433 GPRESSAVG: 2528000 5.00347 -3.26575 7.80987 -3.66928 -7.16983 -26.5496 7.67931 -26.31 -3.38262 TIMING: 2528000 CPU: 6944.27, 0.00256076/step Wall: 6944.27, 0.00256076/step, 1.75839 hours remaining, 211.296875 MB of memory in use. ENERGY: 2528000 592.1256 1788.4194 1756.0132 110.5780 -211805.8703 17935.5899 0.0000 0.0000 34662.7032 -154960.4411 300.6129 -189623.1443 -154867.8362 300.0505 -158.4698 -127.3250 562021.5284 -1.9090 -1.8497 LDB: ============= START OF LOAD BALANCING ============== 6948.3 LDB: ============== END OF LOAD BALANCING =============== 6948.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6948.3 LDB: ============= START OF LOAD BALANCING ============== 6948.56 LDB: Largest compute 5842 load 0.021836 is 18.3% of average load 0.119040 LDB: Average compute 0.001354 is 1.1% of average load 0.119040 LDB: TIME 6948.56 LOAD: AVG 0.11904 MAX 0.16441 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.684 MB LDB: TIME 6948.56 LOAD: AVG 0.11904 MAX 0.16441 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.758 MB LDB: TIME 6948.56 LOAD: AVG 0.11904 MAX 0.16441 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.758 MB LDB: ============== END OF LOAD BALANCING =============== 6948.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6948.57 PRESSURE: 2529000 -136.97 -131.105 129.547 -131.106 -32.3649 8.12845 129.548 8.12943 25.7419 GPRESSURE: 2529000 -112.718 3.96152 159.154 -129.107 32.1144 56.4834 140.064 -70.9678 36.8451 PRESSAVG: 2529000 21.6985 -18.8196 -6.04538 -18.8197 -19.2187 -0.520888 -6.04536 -0.520886 -18.3934 GPRESSAVG: 2529000 21.9417 -18.7486 -5.722 -18.9789 -19.5592 -0.911926 -6.24343 -0.329565 -18.3078 TIMING: 2529000 CPU: 6946.84, 0.00256771/step Wall: 6946.84, 0.00256771/step, 1.76245 hours remaining, 208.144531 MB of memory in use. ENERGY: 2529000 586.4099 1779.1613 1719.8446 86.1146 -211887.8691 18039.8543 0.0000 0.0000 34618.1065 -155058.3779 300.2262 -189676.4843 -154960.8122 299.7667 -47.8643 -14.5862 561666.2042 -5.3046 -5.3084 PRESSURE: 2530000 117.869 -37.0496 -14.9436 -37.0486 101.607 5.65965 -14.9433 5.66021 46.5971 GPRESSURE: 2530000 148.455 1.58233 -68.4853 -178.375 138.408 43.4261 13.0895 -40.2911 87.4792 PRESSAVG: 2530000 51.4498 -7.72636 -15.1948 -7.72633 -11.8316 -19.2549 -15.1948 -19.2549 -19.0738 GPRESSAVG: 2530000 51.2421 -7.86115 -15.3608 -7.59478 -11.7602 -19.1915 -15.1581 -19.3148 -18.8511 TIMING: 2530000 CPU: 6949.41, 0.00256465/step Wall: 6949.41, 0.00256465/step, 1.75963 hours remaining, 208.347656 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: 2530000 614.5240 1805.7085 1733.1893 98.9376 -212752.7964 18405.8643 0.0000 0.0000 34642.9227 -155451.6500 300.4414 -190094.5726 -155355.3971 299.8703 88.6909 124.7807 560525.5679 6.8481 6.8769 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 -63.4149 -9.11112 176.741 -9.11026 -76.6279 -58.2552 176.742 -58.2559 -87.9538 GPRESSURE: 2531000 -61.0119 25.7785 96.7715 52.9166 -55.5621 -66.0359 138.172 -35.6633 -8.44431 PRESSAVG: 2531000 -27.0638 -4.69695 2.65443 -4.69697 16.0576 -18.1424 2.65446 -18.1423 26.0524 GPRESSAVG: 2531000 -27.0263 -4.91991 2.49878 -4.44588 16.1176 -17.9854 2.71903 -18.0932 25.7544 TIMING: 2531000 CPU: 6952.03, 0.00262158/step Wall: 6952.03, 0.00262158/step, 1.79797 hours remaining, 208.347656 MB of memory in use. ENERGY: 2531000 583.0356 1800.6191 1711.7838 104.6371 -212159.9770 18084.1754 0.0000 0.0000 34322.6478 -155553.0781 297.6638 -189875.7259 -155458.2201 298.3896 -75.9988 -41.6728 561838.4938 5.0154 4.9486 PRESSURE: 2532000 -163.284 53.4906 -55.571 53.4909 83.1806 -197.642 -55.569 -197.641 29.6646 GPRESSURE: 2532000 -129.089 22.5148 -178.802 82.0361 98.2767 -255.732 -40.0183 -77.0368 67.4091 PRESSAVG: 2532000 -42.8579 6.17022 -7.98851 6.17025 -1.63465 -20.0823 -7.98851 -20.0823 46.7468 GPRESSAVG: 2532000 -42.9237 6.6918 -7.6245 5.93366 -1.69594 -20.3843 -8.38176 -19.6809 46.9977 TIMING: 2532000 CPU: 6954.59, 0.00256037/step Wall: 6954.59, 0.00256037/step, 1.75527 hours remaining, 208.347656 MB of memory in use. ENERGY: 2532000 583.5724 1777.4552 1751.0775 110.6148 -211987.2154 18231.5939 0.0000 0.0000 34449.2199 -155083.6818 298.7615 -189532.9017 -154991.0873 299.1421 -16.8129 12.1990 563231.3126 0.7514 0.7927 LDB: ============= START OF LOAD BALANCING ============== 6958.62 LDB: ============== END OF LOAD BALANCING =============== 6958.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6958.62 LDB: ============= START OF LOAD BALANCING ============== 6958.88 LDB: Largest compute 5842 load 0.022693 is 19.1% of average load 0.119047 LDB: Average compute 0.001355 is 1.1% of average load 0.119047 LDB: TIME 6958.88 LOAD: AVG 0.119047 MAX 0.170346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.684 MB LDB: TIME 6958.88 LOAD: AVG 0.119047 MAX 0.170346 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: TIME 6958.88 LOAD: AVG 0.119047 MAX 0.170346 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: ============== END OF LOAD BALANCING =============== 6958.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6958.89 PRESSURE: 2533000 -100.065 12.0483 -90.3344 12.0495 -259.94 -12.1809 -90.3345 -12.1819 21.9579 GPRESSURE: 2533000 -42.0934 90.762 -56.8298 -17.0102 -207.463 -50.3852 -155.091 59.2436 13.512 PRESSAVG: 2533000 -5.71094 -1.84016 13.5368 -1.84015 13.4378 -22.5786 13.5368 -22.5787 5.99517 GPRESSAVG: 2533000 -5.49778 -1.85403 13.6285 -1.40795 13.2409 -22.2973 13.6427 -22.9657 5.77596 TIMING: 2533000 CPU: 6957.17, 0.0025824/step Wall: 6957.17, 0.0025824/step, 1.76966 hours remaining, 209.937500 MB of memory in use. ENERGY: 2533000 600.5088 1816.3543 1744.2219 106.4251 -212309.0601 18169.4746 0.0000 0.0000 34698.5742 -155173.5011 300.9240 -189872.0753 -155082.9618 299.9534 -112.6825 -78.6813 561458.7828 4.5740 4.5063 PRESSURE: 2534000 13.1066 -239.168 189.329 -239.168 -112.909 -203.118 189.329 -203.118 -1.15622 GPRESSURE: 2534000 78.1192 -173.617 194.649 -224.031 -55.5531 -305.847 207.055 -115.079 -31.1881 PRESSAVG: 2534000 -15.1137 6.61508 -19.3668 6.61509 -28.8191 -9.37969 -19.3669 -9.37965 28.7657 GPRESSAVG: 2534000 -15.0714 6.22928 -19.6839 6.62577 -28.716 -8.97701 -19.3824 -9.45846 28.9843 TIMING: 2534000 CPU: 6959.74, 0.00256766/step Wall: 6959.74, 0.00256766/step, 1.75885 hours remaining, 210.140625 MB of memory in use. ENERGY: 2534000 579.2741 1742.6949 1745.8108 110.8316 -211985.5596 18194.6775 0.0000 0.0000 34321.8842 -155290.3865 297.6572 -189612.2707 -155198.0023 299.3496 -33.6530 -2.8740 564131.3174 -5.0557 -4.9344 WRITING VELOCITIES TO RESTART FILE AT STEP 2535000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2535000 -21.4472 131.685 160.792 131.684 70.3723 24.0946 160.793 24.0946 -110.599 GPRESSURE: 2535000 -6.75992 131.981 219.191 84.7852 131.12 44.7009 105.774 67.5807 -74.826 PRESSAVG: 2535000 11.6778 -7.90215 -28.6847 -7.90217 7.14755 -23.7823 -28.6847 -23.7822 -12.6823 GPRESSAVG: 2535000 11.4716 -7.64032 -29.0372 -7.70629 7.26743 -23.8501 -28.608 -24.0959 -12.551 TIMING: 2535000 CPU: 6962.31, 0.00257038/step Wall: 6962.31, 0.00257038/step, 1.75999 hours remaining, 210.140625 MB of memory in use. ENERGY: 2535000 614.2832 1757.4344 1737.5075 99.9308 -212239.9500 18312.6395 0.0000 0.0000 34562.0132 -155156.1414 299.7397 -189718.1546 -155058.1024 299.3900 -20.5579 16.5112 563995.3346 2.0477 2.0627 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 PRESSURE: 2536000 399.992 -162.431 -11.1127 -162.432 96.0026 -37.5585 -11.1135 -37.5592 348.083 GPRESSURE: 2536000 417.551 -151.195 -32.374 -109.758 142.318 -20.3416 -12.0749 0.267937 376.129 PRESSAVG: 2536000 14.4737 11.5124 26.2435 11.5124 -28.7494 -1.88565 26.2435 -1.88569 20.226 GPRESSAVG: 2536000 14.432 11.3802 26.2109 11.3636 -28.6394 -2.42312 26.0474 -1.25522 20.0708 TIMING: 2536000 CPU: 6964.89, 0.00257754/step Wall: 6964.89, 0.00257754/step, 1.76418 hours remaining, 210.265625 MB of memory in use. ENERGY: 2536000 568.4933 1782.6984 1721.2559 114.5629 -212559.3029 18661.8019 0.0000 0.0000 34365.8142 -155344.6763 298.0382 -189710.4905 -155246.5662 299.2787 281.3590 311.9993 561041.2663 1.9835 1.9545 LDB: ============= START OF LOAD BALANCING ============== 6968.91 LDB: ============== END OF LOAD BALANCING =============== 6968.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6968.91 LDB: ============= START OF LOAD BALANCING ============== 6969.17 LDB: Largest compute 5842 load 0.022160 is 18.6% of average load 0.119084 LDB: Average compute 0.001357 is 1.1% of average load 0.119084 LDB: TIME 6969.17 LOAD: AVG 0.119084 MAX 0.164082 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.914 MB LDB: TIME 6969.17 LOAD: AVG 0.119084 MAX 0.164082 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: TIME 6969.17 LOAD: AVG 0.119084 MAX 0.164082 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.918 MB LDB: ============== END OF LOAD BALANCING =============== 6969.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6969.18 PRESSURE: 2537000 25.8784 135.452 -19.5002 135.452 188.772 187.825 -19.4991 187.824 358.64 GPRESSURE: 2537000 25.0637 156.21 -18.9097 181.883 251.429 254.778 40.3828 140.963 402.255 PRESSAVG: 2537000 -19.9477 -16.4309 -22.3948 -16.4308 41.292 -18.3086 -22.3947 -18.3087 -1.76687 GPRESSAVG: 2537000 -19.9913 -16.426 -22.1838 -16.4064 41.5412 -18.3436 -22.2558 -18.7245 -2.06974 TIMING: 2537000 CPU: 6967.46, 0.00257134/step Wall: 6967.46, 0.00257134/step, 1.75922 hours remaining, 210.078125 MB of memory in use. ENERGY: 2537000 592.6710 1817.6963 1734.5188 107.4123 -212310.6540 18397.3124 0.0000 0.0000 34558.0410 -155103.0022 299.7053 -189661.0432 -155012.2881 299.4052 191.0968 226.2495 560323.8379 6.5258 6.4934 PRESSURE: 2538000 20.9497 26.8076 45.8383 26.8095 66.9461 51.9349 45.8393 51.935 -185.838 GPRESSURE: 2538000 81.757 65.6226 108.804 8.52429 48.2526 76.9508 26.3253 92.8528 -138.028 PRESSAVG: 2538000 10.5962 16.833 10.1737 16.833 34.2728 -5.36868 10.1737 -5.36867 -39.6031 GPRESSAVG: 2538000 10.6926 16.4264 10.4352 17.0354 34.0467 -5.34098 10.2088 -5.44845 -39.4172 TIMING: 2538000 CPU: 6970.02, 0.002563/step Wall: 6970.02, 0.002563/step, 1.75281 hours remaining, 210.078125 MB of memory in use. ENERGY: 2538000 629.0729 1853.5503 1734.6091 95.9723 -212559.3575 18453.9053 0.0000 0.0000 34441.7824 -155350.4652 298.6970 -189792.2476 -155253.2185 299.3413 -32.6474 -2.6727 563206.4058 1.7553 1.7740 PRESSURE: 2539000 248.436 -70.7111 -14.1631 -70.71 91.5004 -75.5945 -14.1638 -75.5936 46.2725 GPRESSURE: 2539000 317.26 -1.10702 -5.55498 -22.3315 123.22 -53.0859 -54.8528 -37.2185 50.291 PRESSAVG: 2539000 27.3676 4.61853 -1.12354 4.6185 2.84185 6.64144 -1.1236 6.64145 -20.4356 GPRESSAVG: 2539000 27.2536 4.99113 -1.41319 4.77689 2.83227 7.11556 -1.01316 6.42727 -20.2616 TIMING: 2539000 CPU: 6972.58, 0.00256199/step Wall: 6972.58, 0.00256199/step, 1.7514 hours remaining, 210.078125 MB of memory in use. ENERGY: 2539000 582.5457 1786.6191 1768.7140 99.1323 -212665.7715 18404.9140 0.0000 0.0000 34529.6220 -155494.2244 299.4588 -190023.8465 -155405.6784 298.3820 128.7364 163.5903 559905.3118 3.2580 3.2748 PRESSURE: 2540000 -112.364 101.503 -81.8993 101.504 -42.9314 -9.11544 -81.899 -9.11559 -130.307 GPRESSURE: 2540000 -94.681 195.747 -93.4868 24.0294 -32.759 -32.1801 -106.15 -50.2565 -80.5598 PRESSAVG: 2540000 28.0738 -17.0381 6.70116 -17.0382 2.8256 -12.3357 6.70119 -12.3357 -14.4766 GPRESSAVG: 2540000 28.0879 -17.0146 7.15148 -17.8014 2.70331 -12.8115 6.60373 -12.0962 -14.259 TIMING: 2540000 CPU: 6975.15, 0.00257165/step Wall: 6975.15, 0.00257165/step, 1.75729 hours remaining, 210.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2540000 587.4748 1766.1725 1725.9377 101.5723 -212435.2520 18415.4329 0.0000 0.0000 34375.0996 -155463.5621 298.1187 -189838.6617 -155370.7846 298.7519 -95.2008 -69.3333 563621.3110 5.4743 5.5107 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 ============== 6979.27 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 6979.27 LDB: =============== DONE WITH MIGRATION ================ 6979.27 LDB: ============= START OF LOAD BALANCING ============== 6979.53 LDB: Largest compute 5842 load 0.021390 is 18.0% of average load 0.118978 LDB: Average compute 0.001358 is 1.1% of average load 0.118978 LDB: TIME 6979.54 LOAD: AVG 0.118978 MAX 0.166816 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.812 MB LDB: TIME 6979.54 LOAD: AVG 0.118978 MAX 0.166816 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: TIME 6979.54 LOAD: AVG 0.118978 MAX 0.166816 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.832 MB LDB: ============== END OF LOAD BALANCING =============== 6979.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6979.54 PRESSURE: 2541000 -205.928 -47.2589 51.1943 -47.2596 42.7906 2.89413 51.1929 2.89347 -121.641 GPRESSURE: 2541000 -123.984 -63.9942 -17.853 18.0604 33.5513 45.8862 69.5736 -2.45037 -90.0152 PRESSAVG: 2541000 2.90851 -4.49456 13.3393 -4.49453 3.76096 15.3207 13.3393 15.3207 -10.6153 GPRESSAVG: 2541000 2.61893 -4.81434 13.2186 -4.01978 4.07245 16.3147 13.7209 14.9142 -10.3245 TIMING: 2541000 CPU: 6977.83, 0.00267319/step Wall: 6977.83, 0.00267319/step, 1.82594 hours remaining, 209.378906 MB of memory in use. ENERGY: 2541000 613.4574 1788.3222 1707.2360 104.5163 -212242.9980 18153.2711 0.0000 0.0000 34359.5622 -155516.6328 297.9839 -189876.1950 -155420.9897 298.4526 -94.9262 -60.1494 561750.1172 -1.3153 -1.2110 PRESSURE: 2542000 -170.319 -54.5362 -2.71617 -54.5356 -51.4597 -143.227 -2.71474 -143.227 -121.737 GPRESSURE: 2542000 -116.848 -7.2794 61.0736 -36.4698 -87.5094 -179.541 53.4533 -145.943 -45.4289 PRESSAVG: 2542000 -11.7834 10.0019 12.4901 10.0019 3.16167 -23.1379 12.4901 -23.1379 13.7559 GPRESSAVG: 2542000 -11.6752 9.94489 13.0825 10.1827 2.90222 -23.7734 12.5561 -23.0347 13.6348 TIMING: 2542000 CPU: 6980.41, 0.00257832/step Wall: 6980.41, 0.00257832/step, 1.76042 hours remaining, 209.445312 MB of memory in use. ENERGY: 2542000 606.9508 1779.6009 1752.5274 106.3071 -211795.8749 17923.0689 0.0000 0.0000 34540.3807 -155087.0392 299.5521 -189627.4199 -154986.6132 299.3621 -114.5055 -83.2622 561562.7924 1.7114 1.6206 PRESSURE: 2543000 -247.386 104.623 -20.2379 104.623 -251.931 183.362 -20.2364 183.361 -48.7551 GPRESSURE: 2543000 -247.502 115.294 -48.2798 36.2672 -188.381 182.587 -50.3086 155.292 -17.5937 PRESSAVG: 2543000 23.4925 -17.971 -9.1806 -17.971 -31.6707 -7.02622 -9.18056 -7.02623 11.5314 GPRESSAVG: 2543000 23.4943 -17.7319 -9.21227 -18.2054 -31.496 -7.1632 -8.91509 -6.71082 11.4715 TIMING: 2543000 CPU: 6982.98, 0.00257029/step Wall: 6982.98, 0.00257029/step, 1.75422 hours remaining, 209.445312 MB of memory in use. ENERGY: 2543000 605.0479 1812.6304 1745.3030 95.9913 -212173.7160 18029.6389 0.0000 0.0000 34636.4991 -155248.6054 300.3857 -189885.1045 -155152.9454 299.3968 -182.6909 -151.1589 562027.5728 1.1177 1.1566 PRESSURE: 2544000 -31.0738 -253.52 -70.584 -253.52 55.9934 -127.911 -70.5828 -127.912 43.6225 GPRESSURE: 2544000 64.9295 -239.968 -106.468 -248.858 95.1055 -113.384 -118.727 -16.5723 6.11556 PRESSAVG: 2544000 10.067 -6.62228 25.0005 -6.62226 -27.8446 27.3167 25.0005 27.3167 4.20361 GPRESSAVG: 2544000 10.2216 -6.76722 25.044 -6.40815 -28.1688 27.5194 24.7857 27.3716 4.2507 TIMING: 2544000 CPU: 6985.56, 0.00257933/step Wall: 6985.56, 0.00257933/step, 1.75968 hours remaining, 209.445312 MB of memory in use. ENERGY: 2544000 592.5720 1802.2984 1749.4083 115.0652 -212566.3013 18229.9651 0.0000 0.0000 34602.7236 -155474.2688 300.0928 -190076.9924 -155384.8428 299.1965 22.8474 55.3835 560094.8681 -4.5246 -4.5655 LDB: ============= START OF LOAD BALANCING ============== 6989.58 LDB: ============== END OF LOAD BALANCING =============== 6989.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6989.58 LDB: ============= START OF LOAD BALANCING ============== 6989.84 LDB: Largest compute 5842 load 0.021784 is 18.3% of average load 0.119057 LDB: Average compute 0.001352 is 1.1% of average load 0.119057 LDB: TIME 6989.85 LOAD: AVG 0.119057 MAX 0.169232 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 6989.85 LOAD: AVG 0.119057 MAX 0.169232 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 6989.85 LOAD: AVG 0.119057 MAX 0.169232 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 6989.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6989.85 PRESSURE: 2545000 428.806 -2.27311 60.1073 -2.27318 152.007 15.6508 60.1082 15.6531 -16.8247 GPRESSURE: 2545000 416.583 -15.8449 8.0833 -63.5467 204.14 7.54222 46.9406 -17.817 35.2453 PRESSAVG: 2545000 -25.8617 -13.7104 16.352 -13.7104 -0.573235 -5.08813 16.3521 -5.08815 27.6652 GPRESSAVG: 2545000 -25.9432 -13.5901 16.0934 -14.061 -0.390016 -5.16121 16.6666 -5.09499 27.665 TIMING: 2545000 CPU: 6988.14, 0.00258601/step Wall: 6988.14, 0.00258601/step, 1.76352 hours remaining, 208.859375 MB of memory in use. ENERGY: 2545000 610.4897 1738.4375 1744.2037 105.7849 -212616.9841 18567.4071 0.0000 0.0000 34451.5424 -155399.1188 298.7816 -189850.6612 -155304.2543 298.7378 187.9961 218.6558 561829.9487 0.4101 0.4439 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 -195.649 44.0536 174.058 44.0545 -216.83 185.081 174.057 185.081 95.2829 GPRESSURE: 2546000 -183.985 47.6541 90.1162 -32.9196 -134.405 169.075 133.793 191.273 103.778 PRESSAVG: 2546000 24.1737 -15.3553 7.14778 -15.3552 -17.387 -8.17123 7.1478 -8.17123 5.87629 GPRESSAVG: 2546000 24.1763 -15.0461 7.3198 -15.3767 -17.6399 -8.31117 6.34985 -8.34401 6.35313 TIMING: 2546000 CPU: 6990.73, 0.00259156/step Wall: 6990.73, 0.00259156/step, 1.76658 hours remaining, 209.058594 MB of memory in use. ENERGY: 2546000 632.3970 1848.2444 1732.0348 92.0433 -212542.4364 18192.4757 0.0000 0.0000 34474.3805 -155570.8608 298.9797 -190045.2413 -155477.0816 299.2527 -105.7321 -71.5375 562017.0872 4.2210 4.2965 PRESSURE: 2547000 196.509 4.12925 32.9749 4.12907 11.1054 -80.5299 32.9756 -80.5302 -227.944 GPRESSURE: 2547000 233.72 -25.1338 -82.7712 -20.632 16.4028 -93.7922 126.282 -31.5118 -169.891 PRESSAVG: 2547000 -8.64333 -31.5279 -3.89618 -31.5278 4.36174 -17.8417 -3.8962 -17.8418 21.0591 GPRESSAVG: 2547000 -8.63437 -31.5886 -4.46408 -31.382 4.43236 -18.2756 -3.44567 -17.3061 20.8721 TIMING: 2547000 CPU: 6993.3, 0.00257098/step Wall: 6993.3, 0.00257098/step, 1.75184 hours remaining, 209.058594 MB of memory in use. ENERGY: 2547000 619.1221 1851.4017 1721.3787 93.6873 -212384.9900 18157.9513 0.0000 0.0000 34545.8740 -155395.5750 299.5997 -189941.4490 -155300.7119 298.7064 -6.7766 26.7439 560932.9800 5.5925 5.5567 PRESSURE: 2548000 274.038 73.4479 -16.3081 73.4471 504.141 103.94 -16.3083 103.94 171.26 GPRESSURE: 2548000 282.328 23.372 -66.89 81.715 564.849 138.779 80.0768 115.388 208.121 PRESSAVG: 2548000 -1.02019 -68.2115 -3.55415 -68.2116 -1.41986 -1.8717 -3.55415 -1.87175 -6.96987 GPRESSAVG: 2548000 -1.19272 -68.3432 -3.26646 -68.0599 -1.29226 -1.59872 -3.85432 -2.55708 -6.96515 TIMING: 2548000 CPU: 6995.88, 0.00257227/step Wall: 6995.88, 0.00257227/step, 1.752 hours remaining, 209.058594 MB of memory in use. ENERGY: 2548000 563.6174 1774.9685 1729.3054 102.2573 -212956.4449 18868.3872 0.0000 0.0000 34671.2402 -155246.6688 300.6870 -189917.9090 -155157.6597 299.6042 316.4793 351.7662 560749.1499 -3.1366 -3.1500 LDB: ============= START OF LOAD BALANCING ============== 6999.9 LDB: ============== END OF LOAD BALANCING =============== 6999.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 6999.91 LDB: ============= START OF LOAD BALANCING ============== 7000.16 LDB: Largest compute 5842 load 0.021279 is 17.9% of average load 0.119001 LDB: Average compute 0.001353 is 1.1% of average load 0.119001 LDB: TIME 7000.17 LOAD: AVG 0.119001 MAX 0.170955 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 7000.17 LOAD: AVG 0.119001 MAX 0.170955 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 7000.17 LOAD: AVG 0.119001 MAX 0.170955 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7000.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7000.17 PRESSURE: 2549000 -110.365 -92.0145 -14.1302 -92.0151 62.4736 66.6615 -14.1307 66.6618 10.4086 GPRESSURE: 2549000 -79.1178 -62.8173 60.5676 -120.439 104.102 98.1838 -48.4193 68.5687 24.6828 PRESSAVG: 2549000 23.5137 24.3716 -7.25587 24.3716 -26.7542 9.44728 -7.25583 9.44729 -5.42302 GPRESSAVG: 2549000 23.8094 24.3104 -6.93444 24.5984 -26.9942 9.64445 -7.36782 9.39557 -5.31766 TIMING: 2549000 CPU: 6998.47, 0.00259004/step Wall: 6998.47, 0.00259004/step, 1.76339 hours remaining, 208.347656 MB of memory in use. ENERGY: 2549000 595.0397 1777.8796 1723.7673 109.0288 -212623.7517 18336.3864 0.0000 0.0000 34751.6337 -155330.0163 301.3842 -190081.6500 -155235.6486 299.4281 -12.4942 16.5557 562038.3541 -2.8878 -2.8342 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 55.1153 72.6424 -65.2761 72.6425 23.3458 92.2603 -65.277 92.2605 1.32871 GPRESSURE: 2550000 146.487 44.3828 -32.593 170.586 -6.47393 195.169 -74.2824 87.649 40.6867 PRESSAVG: 2550000 25.8824 4.81974 -2.85006 4.81972 -14.0439 7.43734 -2.85006 7.43734 11.2931 GPRESSAVG: 2550000 25.9252 4.88349 -3.41386 5.09293 -14.0938 7.40605 -3.08142 7.34121 11.4114 TIMING: 2550000 CPU: 7001.35, 0.00288191/step Wall: 7001.35, 0.00288191/step, 1.9613 hours remaining, 208.550781 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: 2550000 595.0293 1763.1309 1729.0938 99.5004 -212727.9148 18312.3309 0.0000 0.0000 34630.8545 -155597.9750 300.3367 -190228.8295 -155503.5430 299.3897 26.5966 60.2332 560324.3126 7.7105 7.7476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2550000 PRESSURE: 2551000 110.673 133.323 -85.9403 133.324 210.669 -71.8653 -85.9399 -71.8658 -297.851 GPRESSURE: 2551000 140.325 156.309 -161.963 134.259 188.99 -109.52 -92.6028 -52.9831 -220.703 PRESSAVG: 2551000 57.0344 32.8385 -2.61874 32.8385 -15.0974 45.257 -2.61874 45.257 -21.8944 GPRESSAVG: 2551000 56.7117 32.726 -2.33302 32.7763 -14.9417 45.0911 -2.56294 45.3221 -21.7254 TIMING: 2551000 CPU: 7004.19, 0.00284076/step Wall: 7004.19, 0.00284076/step, 1.9325 hours remaining, 208.550781 MB of memory in use. ENERGY: 2551000 584.6344 1839.7970 1729.4697 106.5234 -212746.3717 18330.4253 0.0000 0.0000 34413.3180 -155742.2040 298.4501 -190155.5220 -155648.1278 298.7145 7.8304 36.2042 560827.9814 6.6809 6.6815 PRESSURE: 2552000 194.841 -73.795 72.2742 -73.7955 -46.4915 -209.783 72.2735 -209.783 -94.7106 GPRESSURE: 2552000 169.331 -28.0382 25.8068 -69.6827 27.6235 -197.157 120.254 -248.853 -57.0064 PRESSAVG: 2552000 9.90965 -10.3228 -2.92015 -10.3228 15.4986 -6.40323 -2.92013 -6.40325 -31.7323 GPRESSAVG: 2552000 10.1692 -10.1318 -3.02536 -10.2957 15.342 -5.93485 -2.73188 -6.64766 -31.7365 TIMING: 2552000 CPU: 7006.76, 0.00256872/step Wall: 7006.76, 0.00256872/step, 1.74673 hours remaining, 208.550781 MB of memory in use. ENERGY: 2552000 618.3099 1817.3391 1730.0472 106.1507 -212554.4138 18282.1713 0.0000 0.0000 34549.7838 -155450.6119 299.6336 -190000.3957 -155350.4963 298.6328 17.8796 46.6493 562127.8011 -2.1080 -2.0751 LDB: ============= START OF LOAD BALANCING ============== 7010.79 LDB: ============== END OF LOAD BALANCING =============== 7010.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7010.79 LDB: ============= START OF LOAD BALANCING ============== 7011.04 LDB: Largest compute 5842 load 0.020280 is 17.0% of average load 0.119036 LDB: Average compute 0.001353 is 1.1% of average load 0.119036 LDB: TIME 7011.05 LOAD: AVG 0.119036 MAX 0.170007 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 7011.05 LOAD: AVG 0.119036 MAX 0.170007 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: TIME 7011.05 LOAD: AVG 0.119036 MAX 0.170007 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.117 MB LDB: ============== END OF LOAD BALANCING =============== 7011.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7011.05 PRESSURE: 2553000 88.9467 -80.1391 -64.8014 -80.1391 93.2375 -56.4094 -64.8009 -56.4082 -86.6328 GPRESSURE: 2553000 124.495 -63.8449 -122.645 -161.724 130.638 -72.0816 -68.7438 -38.7627 -44.054 PRESSAVG: 2553000 -14.6208 16.207 7.80179 16.207 -47.6308 -12.3466 7.80178 -12.3466 26.8397 GPRESSAVG: 2553000 -14.4977 16.1207 7.95577 16.1179 -47.7579 -12.4872 8.02278 -12.2568 26.7726 TIMING: 2553000 CPU: 7009.34, 0.00258353/step Wall: 7009.34, 0.00258353/step, 1.75608 hours remaining, 209.117188 MB of memory in use. ENERGY: 2553000 608.0292 1719.7197 1756.2881 106.2998 -212159.1481 18286.9282 0.0000 0.0000 34279.6777 -155402.2054 297.2911 -189681.8831 -155314.4609 298.6147 31.8505 70.3598 562036.8342 -11.8040 -11.8277 PRESSURE: 2554000 -98.8993 93.4317 4.69916 93.4305 -256.833 92.5128 4.69958 92.5112 47.8385 GPRESSURE: 2554000 -37.4627 105.526 80.4216 142.72 -227.1 41.6945 -59.1035 91.8637 44.9025 PRESSAVG: 2554000 -38.6946 25.2794 12.6284 25.2794 1.63523 24.8032 12.6285 24.8032 43.9057 GPRESSAVG: 2554000 -38.7607 25.3427 12.42 25.6977 1.59457 24.5295 12.34 25.0648 43.8607 TIMING: 2554000 CPU: 7011.9, 0.0025622/step Wall: 7011.9, 0.0025622/step, 1.74087 hours remaining, 209.320312 MB of memory in use. ENERGY: 2554000 607.9707 1825.1048 1723.8584 102.7554 -212289.7165 18168.4328 0.0000 0.0000 34563.8474 -155297.7469 299.7556 -189861.5944 -155203.0639 298.9058 -102.6312 -73.2202 562900.2010 2.2821 2.2315 WRITING VELOCITIES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2555000 WRITING COORDINATES TO RESTART FILE AT STEP 2555000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2555000 210.642 194.045 88.0904 194.044 99.1147 131.5 88.089 131.499 -87.6757 GPRESSURE: 2555000 213.879 184.421 26.3176 289.865 123.115 59.7706 55.2501 158.48 -16.699 PRESSAVG: 2555000 18.1861 10.6078 -2.4308 10.6078 -3.19721 1.61626 -2.43079 1.61626 -27.0977 GPRESSAVG: 2555000 18.0754 10.682 -2.3783 10.2378 -2.95254 2.15014 -2.73002 1.17687 -27.1285 TIMING: 2555000 CPU: 7014.66, 0.00275384/step Wall: 7014.66, 0.00275384/step, 1.87032 hours remaining, 209.320312 MB of memory in use. ENERGY: 2555000 601.8987 1778.9538 1731.8103 91.1602 -212720.5301 18421.1216 0.0000 0.0000 34441.0321 -155654.5534 298.6905 -190095.5856 -155564.8675 298.6298 74.0270 106.7650 560371.3809 -4.0363 -4.0019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2555000 PRESSURE: 2556000 187.194 -3.93115 54.8349 -3.93103 -82.9382 11.307 54.8365 11.3087 122.121 GPRESSURE: 2556000 186.888 5.53042 79.0654 0.872065 -38.7157 -54.9717 81.5302 -1.23267 177.07 PRESSAVG: 2556000 19.727 54.1388 9.41892 54.1388 -33.4793 13.8127 9.41895 13.8127 25.4072 GPRESSAVG: 2556000 19.6533 54.132 9.36729 54.2065 -33.7853 13.6753 9.40754 13.7574 25.646 TIMING: 2556000 CPU: 7017.23, 0.00257078/step Wall: 7017.23, 0.00257078/step, 1.74527 hours remaining, 209.320312 MB of memory in use. ENERGY: 2556000 581.4426 1786.2026 1729.7087 100.6362 -212517.0386 18360.3311 0.0000 0.0000 34463.6585 -155495.0589 298.8867 -189958.7174 -155402.6407 298.7831 75.4591 108.4140 561090.2182 3.8849 3.8380 LDB: ============= START OF LOAD BALANCING ============== 7021.25 LDB: ============== END OF LOAD BALANCING =============== 7021.25 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7021.26 LDB: ============= START OF LOAD BALANCING ============== 7021.51 LDB: Largest compute 5842 load 0.021498 is 18.1% of average load 0.118993 LDB: Average compute 0.001345 is 1.1% of average load 0.118993 LDB: TIME 7021.52 LOAD: AVG 0.118993 MAX 0.173355 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.891 MB LDB: TIME 7021.52 LOAD: AVG 0.118993 MAX 0.173355 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: TIME 7021.52 LOAD: AVG 0.118993 MAX 0.173355 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: ============== END OF LOAD BALANCING =============== 7021.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7021.52 PRESSURE: 2557000 -210.955 -0.356031 -24.6088 -0.357086 408.531 35.6492 -24.6089 35.65 -0.566906 GPRESSURE: 2557000 -133.962 -23.163 27.8938 -20.7653 382.519 16.4305 -1.67345 -4.95551 44.6956 PRESSAVG: 2557000 17.2778 12.054 6.65737 12.054 5.97842 -15.7505 6.6574 -15.7504 -13.3511 GPRESSAVG: 2557000 17.5153 11.8274 6.31964 12.0037 5.73697 -16.2146 6.94459 -15.4801 -13.6899 TIMING: 2557000 CPU: 7019.81, 0.00258428/step Wall: 7019.81, 0.00258428/step, 1.75372 hours remaining, 209.378906 MB of memory in use. ENERGY: 2557000 549.3986 1746.1518 1707.8009 96.8316 -212196.5425 18398.2222 0.0000 0.0000 34263.0874 -155435.0500 297.1473 -189698.1374 -155342.0853 298.1542 65.6698 97.7506 563190.4936 3.3017 3.1875 PRESSURE: 2558000 262.382 73.8912 -94.9211 73.8913 44.196 118.653 -94.9212 118.652 38.4806 GPRESSURE: 2558000 284.22 107.121 -109.098 33.5964 68.4268 186.858 -58.9476 73.408 82.6906 PRESSAVG: 2558000 14.3438 0.282399 1.16282 0.282374 -5.81047 -22.2974 1.16281 -22.2974 -9.62503 GPRESSAVG: 2558000 14.3288 0.661402 1.47164 0.16398 -5.60807 -22.0048 1.28934 -22.9671 -9.89425 TIMING: 2558000 CPU: 7022.38, 0.00256299/step Wall: 7022.38, 0.00256299/step, 1.73856 hours remaining, 209.378906 MB of memory in use. ENERGY: 2558000 563.5775 1789.0780 1756.0597 110.1481 -212831.6788 18493.5325 0.0000 0.0000 34653.1178 -155466.1652 300.5298 -190119.2830 -155366.2454 299.2542 115.0194 145.1126 560845.0152 -0.3639 -0.3912 PRESSURE: 2559000 -297.292 -176.824 -86.3917 -176.822 6.86375 36.9089 -86.3914 36.908 30.0962 GPRESSURE: 2559000 -239.283 -195.904 41.8068 -138.736 41.9098 -2.71734 -182.439 33.2156 39.0884 PRESSAVG: 2559000 48.4676 -7.71088 -6.86856 -7.71089 -44.9105 4.77701 -6.86855 4.77711 4.12823 GPRESSAVG: 2559000 48.4756 -8.00143 -7.05471 -7.29752 -44.7507 4.50071 -7.26923 5.27296 4.17164 TIMING: 2559000 CPU: 7024.94, 0.00256913/step Wall: 7024.94, 0.00256913/step, 1.74201 hours remaining, 209.378906 MB of memory in use. ENERGY: 2559000 587.8447 1793.0822 1730.0528 108.1237 -211834.9460 18065.1739 0.0000 0.0000 34311.0529 -155239.6159 297.5632 -189550.6688 -155149.6220 299.2684 -86.7775 -52.7615 561853.2841 2.5618 2.6322 PRESSURE: 2560000 -120.771 -243.198 -147.722 -243.197 -63.0669 -99.683 -147.722 -99.6832 -72.4051 GPRESSURE: 2560000 -131.272 -262.363 -155.422 -168.774 -35.6694 -11.5474 -190.872 -103.138 4.40619 PRESSAVG: 2560000 10.3244 -25.6282 -21.613 -25.6282 17.0319 0.651045 -21.613 0.651031 -25.481 GPRESSAVG: 2560000 10.0702 -24.9478 -21.5372 -25.7708 17.2574 0.794136 -21.3813 0.773993 -25.5709 TIMING: 2560000 CPU: 7027.51, 0.00256754/step Wall: 7027.51, 0.00256754/step, 1.74022 hours remaining, 209.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2560000 597.6754 1785.6512 1721.1106 106.6150 -211761.4919 18105.5118 0.0000 0.0000 34263.2913 -155181.6366 297.1490 -189444.9279 -155087.1387 299.2301 -85.4142 -54.1783 561651.0581 0.6251 0.5855 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 ============== 7031.59 LDB: ============== END OF LOAD BALANCING =============== 7031.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7031.59 LDB: ============= START OF LOAD BALANCING ============== 7031.85 LDB: Largest compute 5832 load 0.021619 is 18.1% of average load 0.119115 LDB: Average compute 0.001346 is 1.1% of average load 0.119115 LDB: TIME 7031.85 LOAD: AVG 0.119115 MAX 0.169581 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 7031.85 LOAD: AVG 0.119115 MAX 0.169581 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.938 MB LDB: TIME 7031.85 LOAD: AVG 0.119115 MAX 0.169581 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.938 MB LDB: ============== END OF LOAD BALANCING =============== 7031.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7031.86 PRESSURE: 2561000 114.732 151.842 40.6408 151.842 418.24 138.54 40.6416 138.54 8.11371 GPRESSURE: 2561000 160.156 133.391 -11.332 122.017 454.969 127.168 8.84784 96.1647 14.7939 PRESSAVG: 2561000 32.1093 -41.4004 -6.26219 -41.4004 -0.325135 -3.51458 -6.26216 -3.51462 -22.7179 GPRESSAVG: 2561000 32.5359 -42.177 -6.20079 -41.1735 -0.6315 -3.42846 -6.00482 -3.87365 -22.9689 TIMING: 2561000 CPU: 7030.14, 0.00262886/step Wall: 7030.14, 0.00262886/step, 1.78106 hours remaining, 208.472656 MB of memory in use. ENERGY: 2561000 602.2839 1795.6119 1718.3492 91.7345 -212380.1146 18610.9327 0.0000 0.0000 34417.5014 -155143.7010 298.4864 -189561.2024 -155050.4453 299.3174 180.3617 209.9728 561689.9777 3.0221 2.9785 PRESSURE: 2562000 179.487 -63.426 -30.1674 -63.4252 -13.4082 -76.1903 -30.168 -76.1916 83.5402 GPRESSURE: 2562000 283.289 -79.3284 -43.7948 -41.7032 -40.4503 -119.718 -73.6253 -44.5932 104.587 PRESSAVG: 2562000 -0.761394 33.0689 18.1598 33.0689 -2.82587 34.3595 18.1599 34.3595 18.3829 GPRESSAVG: 2562000 -0.928742 33.5698 18.3416 32.5256 -3.10656 34.6044 17.8614 34.1126 18.6384 TIMING: 2562000 CPU: 7032.7, 0.00256234/step Wall: 7032.7, 0.00256234/step, 1.73528 hours remaining, 208.472656 MB of memory in use. ENERGY: 2562000 617.2753 1759.0935 1704.3329 107.0240 -212745.4759 18499.0640 0.0000 0.0000 34715.9534 -155342.7328 301.0748 -190058.6862 -155248.0892 299.2973 83.2062 115.8085 563290.1089 4.9319 4.8677 PRESSURE: 2563000 -51.9654 -97.4233 -26.2708 -97.424 70.9339 -77.6539 -26.2704 -77.6528 68.2499 GPRESSURE: 2563000 -16.0646 -118.474 22.7501 -71.5543 121.09 -43.3704 -87.6351 -139.794 67.8613 PRESSAVG: 2563000 -26.7933 5.29892 5.33576 5.29891 2.4972 11.2371 5.33576 11.2371 21.9352 GPRESSAVG: 2563000 -27.0319 5.23983 5.08634 5.45895 2.86316 11.2902 5.51584 11.5751 21.8506 TIMING: 2563000 CPU: 7035.28, 0.00257477/step Wall: 7035.28, 0.00257477/step, 1.74298 hours remaining, 208.472656 MB of memory in use. ENERGY: 2563000 572.0654 1801.5503 1713.6058 95.5360 -212376.8347 18168.3108 0.0000 0.0000 34684.4723 -155341.2941 300.8017 -190025.7664 -155250.0653 299.5510 29.0728 57.6288 561883.9515 -0.7870 -0.7727 PRESSURE: 2564000 -40.1058 -26.4558 10.2894 -26.4558 -148.736 82.5578 10.2901 82.5577 -170.259 GPRESSURE: 2564000 13.7264 61.3747 32.8209 -54.5341 -122.786 34.4201 -5.07798 157.377 -160.227 PRESSAVG: 2564000 30.3633 -38.6724 -9.16411 -38.6724 -28.1125 -9.745 -9.1641 -9.74507 0.880516 GPRESSAVG: 2564000 30.3328 -38.4543 -9.50362 -38.7122 -27.9704 -9.44641 -8.77919 -9.70978 0.912827 TIMING: 2564000 CPU: 7037.87, 0.00258884/step Wall: 7037.87, 0.00258884/step, 1.75178 hours remaining, 208.472656 MB of memory in use. ENERGY: 2564000 637.8220 1823.3128 1722.3886 98.5325 -212512.7300 18203.9827 0.0000 0.0000 34471.5571 -155555.1342 298.9552 -190026.6914 -155467.7362 299.3466 -119.7002 -89.7621 562311.4909 1.0438 1.0917 LDB: ============= START OF LOAD BALANCING ============== 7041.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7041.9 LDB: =============== DONE WITH MIGRATION ================ 7041.9 LDB: ============= START OF LOAD BALANCING ============== 7042.16 LDB: Largest compute 5832 load 0.022134 is 18.6% of average load 0.119057 LDB: Average compute 0.001351 is 1.1% of average load 0.119057 LDB: TIME 7042.16 LOAD: AVG 0.119057 MAX 0.170281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.426 MB LDB: TIME 7042.16 LOAD: AVG 0.119057 MAX 0.170281 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: TIME 7042.16 LOAD: AVG 0.119057 MAX 0.170281 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.426 MB LDB: ============== END OF LOAD BALANCING =============== 7042.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7042.17 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2565000 WRITING COORDINATES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2565000 125.942 22.0902 -88.7463 22.0895 41.8133 39.6105 -88.7469 39.609 53.5149 GPRESSURE: 2565000 223.639 80.206 11.8325 -5.0979 5.77421 -69.3568 -138.871 30.8678 88.6467 PRESSAVG: 2565000 1.96002 2.53283 14.3096 2.53283 2.8967 -22.2364 14.3096 -22.2363 -0.552867 GPRESSAVG: 2565000 2.11825 2.83604 14.618 2.78989 2.65973 -22.5327 14.1652 -22.3819 -0.448599 TIMING: 2565000 CPU: 7040.47, 0.00260763/step Wall: 7040.47, 0.00260763/step, 1.76377 hours remaining, 208.781250 MB of memory in use. ENERGY: 2565000 595.7963 1768.8991 1720.6565 103.1839 -212900.9016 18520.0132 0.0000 0.0000 34582.4747 -155609.8778 299.9172 -190192.3526 -155525.4977 298.8818 73.7566 106.0201 560058.2685 1.4346 1.4431 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2565000 PRESSURE: 2566000 -12.4186 231.198 -106.267 231.197 -9.598 12.9302 -106.265 12.9284 -260.452 GPRESSURE: 2566000 7.6173 164.019 -141.496 192.362 33.2694 26.6367 -63.425 75.4994 -228.758 PRESSAVG: 2566000 -23.0071 30.6251 -22.4338 30.6251 19.9745 9.73419 -22.4338 9.7342 -6.67716 GPRESSAVG: 2566000 -23.0719 29.924 -22.3616 30.713 20.0497 9.99889 -22.6793 9.49177 -6.67018 TIMING: 2566000 CPU: 7043.05, 0.00257833/step Wall: 7043.05, 0.00257833/step, 1.74324 hours remaining, 208.781250 MB of memory in use. ENERGY: 2566000 595.8080 1854.5150 1734.3602 93.8977 -212231.8109 18031.9251 0.0000 0.0000 34365.1527 -155556.1522 298.0324 -189921.3049 -155462.2993 298.8956 -94.1562 -62.6236 562070.6238 -3.2366 -3.2308 PRESSURE: 2567000 -128.557 54.6581 2.26429 54.6567 10.9466 92.7043 2.2641 92.7058 -160.408 GPRESSURE: 2567000 -112.74 58.9761 -46.568 30.4545 83.7129 87.2565 4.68385 182.481 -152.001 PRESSAVG: 2567000 38.6863 -27.0517 -14.4083 -27.0518 0.185875 -15.888 -14.4083 -15.888 -20.6933 GPRESSAVG: 2567000 38.406 -26.6052 -14.7973 -27.2616 0.654448 -16.0939 -14.3496 -15.4978 -20.7835 TIMING: 2567000 CPU: 7045.63, 0.00257384/step Wall: 7045.63, 0.00257384/step, 1.73948 hours remaining, 208.781250 MB of memory in use. ENERGY: 2567000 655.1201 1817.9071 1729.4643 117.0760 -212322.6399 18227.9923 0.0000 0.0000 34457.5294 -155317.5506 298.8336 -189775.0801 -155226.1331 299.2776 -92.6728 -60.3427 561445.4122 6.0596 6.0923 PRESSURE: 2568000 -2.41273 27.6998 -9.71813 27.6992 -73.2605 12.4881 -9.71792 12.49 89.2382 GPRESSURE: 2568000 22.571 -25.5812 -106.92 8.40389 -67.6273 107.586 45.6145 -17.6778 150.701 PRESSAVG: 2568000 -0.268983 -1.17368 -15.0916 -1.1737 40.7764 -20.1365 -15.0916 -20.1365 -41.2606 GPRESSAVG: 2568000 0.198517 -1.35525 -14.6835 -1.40021 40.54 -20.2031 -14.6693 -20.2623 -41.5157 TIMING: 2568000 CPU: 7048.19, 0.00256629/step Wall: 7048.19, 0.00256629/step, 1.73367 hours remaining, 208.781250 MB of memory in use. ENERGY: 2568000 595.0106 1764.8255 1712.6147 84.5636 -212328.9660 18221.9304 0.0000 0.0000 34672.4166 -155277.6047 300.6972 -189950.0213 -155171.1300 300.0656 4.5217 35.2148 560531.1658 -0.2511 -0.2590 LDB: ============= START OF LOAD BALANCING ============== 7052.22 LDB: ============== END OF LOAD BALANCING =============== 7052.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7052.22 LDB: ============= START OF LOAD BALANCING ============== 7052.48 LDB: Largest compute 5842 load 0.020022 is 16.8% of average load 0.119017 LDB: Average compute 0.001347 is 1.1% of average load 0.119017 LDB: TIME 7052.48 LOAD: AVG 0.119017 MAX 0.171237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 7052.48 LOAD: AVG 0.119017 MAX 0.171237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: TIME 7052.48 LOAD: AVG 0.119017 MAX 0.171237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.219 MB LDB: ============== END OF LOAD BALANCING =============== 7052.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7052.49 PRESSURE: 2569000 -115.759 -48.2238 79.8442 -48.2235 -102.077 -134.507 79.8446 -134.508 -118.407 GPRESSURE: 2569000 -38.6288 26.7983 111.896 29.8293 -128.961 -146.441 75.1924 -81.2713 -65.3956 PRESSAVG: 2569000 21.766 -40.2596 32.5515 -40.2595 -41.2392 -16.2474 32.5515 -16.2473 16.8949 GPRESSAVG: 2569000 21.5688 -40.1123 32.4377 -40.3845 -40.8962 -16.6061 32.3297 -16.3966 17.0464 TIMING: 2569000 CPU: 7050.79, 0.00259241/step Wall: 7050.79, 0.00259241/step, 1.7506 hours remaining, 208.148438 MB of memory in use. ENERGY: 2569000 608.3019 1828.7492 1728.2880 102.5993 -211902.0862 18116.1218 0.0000 0.0000 34387.2642 -155130.7618 298.2242 -189518.0260 -155034.8766 299.5836 -112.0809 -77.6617 561267.2899 -0.8594 -0.7603 PRESSURE: 2570000 8.81171 -57.2472 -18.9527 -57.2472 -57.5485 -38.9605 -18.9549 -38.9609 -151.908 GPRESSURE: 2570000 12.5331 -84.4629 -38.6086 -44.1272 -63.7718 30.6599 -53.6472 -216.058 -60.8083 PRESSAVG: 2570000 13.7425 -4.0519 19.8987 -4.05193 3.47884 1.49537 19.8988 1.49537 -5.21618 GPRESSAVG: 2570000 13.7966 -4.2056 19.6846 -3.9784 3.17988 2.43526 19.6193 1.15618 -5.18464 TIMING: 2570000 CPU: 7053.36, 0.00257037/step Wall: 7053.36, 0.00257037/step, 1.735 hours remaining, 208.351562 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: 2570000 605.5807 1749.3111 1740.2155 103.8815 -212226.3688 18266.3998 0.0000 0.0000 34472.1646 -155288.8155 298.9605 -189760.9800 -155194.5840 299.6887 -66.8817 -37.3490 562613.0766 4.0017 3.9306 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2570000 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: 2571000 352.005 -10.9028 -81.2156 -10.903 26.0389 -2.50909 -81.2155 -2.50921 233.014 GPRESSURE: 2571000 411.413 -5.33511 -70.2889 -72.7577 54.1454 -8.49648 -89.5351 -59.516 244.32 PRESSAVG: 2571000 17.5244 0.109546 4.51217 0.10961 3.78892 -7.28177 4.51217 -7.28177 -10.9607 GPRESSAVG: 2571000 17.5114 0.5464 4.40183 0.0731522 4.01242 -7.44985 5.0917 -7.43328 -11.0377 TIMING: 2571000 CPU: 7055.99, 0.00263793/step Wall: 7055.99, 0.00263793/step, 1.77987 hours remaining, 208.351562 MB of memory in use. ENERGY: 2571000 619.9344 1824.6843 1738.2440 111.6612 -213036.3604 18692.9285 0.0000 0.0000 34567.1595 -155481.7484 299.7843 -190048.9080 -155391.1012 299.4831 203.6859 236.6259 560524.2145 3.4509 3.4954 PRESSURE: 2572000 47.0703 -51.4909 50.8383 -51.4906 -93.5216 100.736 50.8391 100.737 111.43 GPRESSURE: 2572000 35.2239 -65.5865 43.2301 -16.221 -41.0825 75.2736 31.909 70.6619 175.876 PRESSAVG: 2572000 14.5582 3.25623 6.84057 3.25623 -38.0306 2.02565 6.84055 2.02565 8.13679 GPRESSAVG: 2572000 14.783 2.96648 6.66553 3.49359 -38.1507 1.91855 6.1648 2.16836 8.29922 TIMING: 2572000 CPU: 7058.57, 0.00257643/step Wall: 7058.57, 0.00257643/step, 1.73766 hours remaining, 208.351562 MB of memory in use. ENERGY: 2572000 624.7840 1709.9810 1732.9148 102.9595 -212292.6119 18140.3025 0.0000 0.0000 34396.7069 -155584.9632 298.3061 -189981.6701 -155495.0562 299.3501 21.6597 56.6724 561614.0282 -5.1118 -5.0228 LDB: ============= START OF LOAD BALANCING ============== 7062.6 LDB: ============== END OF LOAD BALANCING =============== 7062.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7062.6 LDB: ============= START OF LOAD BALANCING ============== 7062.86 LDB: Largest compute 5842 load 0.020656 is 17.3% of average load 0.119129 LDB: Average compute 0.001353 is 1.1% of average load 0.119129 LDB: TIME 7062.86 LOAD: AVG 0.119129 MAX 0.170006 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.66 MB LDB: TIME 7062.86 LOAD: AVG 0.119129 MAX 0.170006 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: TIME 7062.86 LOAD: AVG 0.119129 MAX 0.170006 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: ============== END OF LOAD BALANCING =============== 7062.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7062.87 PRESSURE: 2573000 130.094 25.9923 123.476 25.9916 283.824 -53.4703 123.476 -53.4702 -83.9943 GPRESSURE: 2573000 169.43 14.1769 111.553 85.1009 288.204 -28.7328 126.053 -100.021 -34.9023 PRESSAVG: 2573000 -16.8753 29.7245 17.7914 29.7245 -27.9281 -0.566828 17.7914 -0.566872 35.952 GPRESSAVG: 2573000 -17.3422 30.0351 18.0418 29.647 -27.6251 -0.53281 17.6785 -0.446576 36.0291 TIMING: 2573000 CPU: 7061.16, 0.00259429/step Wall: 7061.16, 0.00259429/step, 1.74899 hours remaining, 211.488281 MB of memory in use. ENERGY: 2573000 594.2148 1801.8021 1726.3640 100.8639 -212748.3840 18483.2903 0.0000 0.0000 34392.6527 -155649.1963 298.2709 -190041.8490 -155552.3945 298.1505 109.9748 140.9104 560650.8113 -2.9505 -2.9794 PRESSURE: 2574000 -110.738 188.139 -91.5687 188.139 138.342 39.0031 -91.5686 39.0038 84.237 GPRESSURE: 2574000 -94.0618 209.742 -117.268 128.697 106.329 136.176 -109.243 -38.5968 186.811 PRESSAVG: 2574000 -34.2402 15.2115 16.8892 15.2115 32.0646 -19.7806 16.8892 -19.7805 24.3453 GPRESSAVG: 2574000 -34.0532 15.2011 16.8056 15.2679 31.7378 -20.6212 16.8185 -19.7755 24.6212 TIMING: 2574000 CPU: 7063.75, 0.00258574/step Wall: 7063.75, 0.00258574/step, 1.7425 hours remaining, 211.687500 MB of memory in use. ENERGY: 2574000 652.6337 1747.5517 1731.1993 98.2020 -212576.8272 18264.3143 0.0000 0.0000 34588.9339 -155493.9922 299.9732 -190082.9261 -155395.4685 299.3850 37.2804 66.3594 559967.7691 7.3899 7.4352 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2575000 WRITING COORDINATES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2575000 -106.703 -154.262 9.25134 -154.261 -245.374 65.3493 9.25097 65.3495 -32.1603 GPRESSURE: 2575000 -44.7318 -216.903 -24.5425 -115.556 -238.072 53.6751 24.6802 45.4168 -5.04793 PRESSAVG: 2575000 23.6178 -58.3149 -18.9157 -58.3149 2.16813 -10.2575 -18.9157 -10.2574 -11.5486 GPRESSAVG: 2575000 23.7123 -58.2524 -18.4817 -58.0355 2.24977 -9.59576 -18.8853 -10.6582 -11.7392 TIMING: 2575000 CPU: 7066.36, 0.00261229/step Wall: 7066.36, 0.00261229/step, 1.75967 hours remaining, 211.687500 MB of memory in use. ENERGY: 2575000 587.3584 1791.1197 1733.0352 99.0212 -212122.6125 18039.4085 0.0000 0.0000 34616.9910 -155255.6784 300.2165 -189872.6694 -155158.7680 299.6569 -128.0791 -95.9506 561944.0511 4.7458 4.7409 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2575000 WRITING VELOCITIES TO RESTART FILE AT STEP 2575000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2576000 -9.33476 69.9672 27.7854 69.9684 71.4635 77.796 27.7849 77.797 29.6255 GPRESSURE: 2576000 34.4596 22.2956 -12.1757 104.97 62.1061 55.4638 99.2133 88.0255 82.9037 PRESSAVG: 2576000 -3.93878 -2.55119 -11.7817 -2.55121 -10.8953 3.07129 -11.7817 3.07127 13.5459 GPRESSAVG: 2576000 -3.88456 -2.97842 -12.1426 -2.45738 -10.9466 2.65024 -11.9188 3.67878 13.6086 TIMING: 2576000 CPU: 7068.95, 0.00259049/step Wall: 7068.95, 0.00259049/step, 1.74426 hours remaining, 211.687500 MB of memory in use. ENERGY: 2576000 589.9233 1763.2058 1768.2450 114.0107 -212497.2570 18190.3651 0.0000 0.0000 34427.3174 -155644.1896 298.5716 -190071.5070 -155555.3136 298.9565 30.5848 59.8231 560616.7107 -0.4294 -0.4075 LDB: ============= START OF LOAD BALANCING ============== 7072.98 LDB: ============== END OF LOAD BALANCING =============== 7072.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7072.99 LDB: ============= START OF LOAD BALANCING ============== 7073.25 LDB: Largest compute 5842 load 0.021098 is 17.7% of average load 0.119024 LDB: Average compute 0.001350 is 1.1% of average load 0.119024 LDB: TIME 7073.25 LOAD: AVG 0.119024 MAX 0.172381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.973 MB LDB: TIME 7073.25 LOAD: AVG 0.119024 MAX 0.172381 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: TIME 7073.25 LOAD: AVG 0.119024 MAX 0.172381 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.117 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7073.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7073.26 PRESSURE: 2577000 -201.609 -56.6572 1.00822 -56.6571 104.402 -21.1452 1.00723 -21.1455 -51.4322 GPRESSURE: 2577000 -214.975 -40.4376 -36.5125 -44.8179 146.557 63.9508 76.5957 23.3153 8.90135 PRESSAVG: 2577000 -3.39913 -25.3895 16.0138 -25.3896 -12.1074 25.3241 16.0138 25.3241 24.6678 GPRESSAVG: 2577000 -3.47935 -25.1796 15.8854 -25.4819 -12.4071 25.2472 16.3059 25.0594 24.6921 TIMING: 2577000 CPU: 7071.56, 0.00260265/step Wall: 7071.56, 0.00260265/step, 1.75173 hours remaining, 209.496094 MB of memory in use. ENERGY: 2577000 581.5704 1767.3849 1738.9422 99.4717 -212185.7688 18067.7655 0.0000 0.0000 34295.7951 -155634.8390 297.4309 -189930.6342 -155538.9719 298.3194 -49.5467 -19.8388 561887.4161 3.0538 2.9352 PRESSURE: 2578000 42.9279 68.2759 -1.92724 68.275 52.0028 319.745 -1.92769 319.746 52.0705 GPRESSURE: 2578000 69.8598 195.166 -40.5788 18.2795 134.86 234.299 16.3131 323.02 39.7659 PRESSAVG: 2578000 -32.7673 -11.2763 -1.8638 -11.2763 10.8634 33.8178 -1.86381 33.8177 14.0535 GPRESSAVG: 2578000 -32.7785 -11.0338 -1.83707 -11.9926 11.4966 33.898 -1.7966 33.8732 13.614 TIMING: 2578000 CPU: 7074.14, 0.00258677/step Wall: 7074.14, 0.00258677/step, 1.74032 hours remaining, 209.496094 MB of memory in use. ENERGY: 2578000 571.4539 1745.1679 1736.3307 98.3610 -212454.3067 18285.5348 0.0000 0.0000 34368.6924 -155648.7660 298.0631 -190017.4584 -155565.2136 298.9669 49.0004 81.4953 559848.4034 -2.6168 -2.5560 PRESSURE: 2579000 -69.7301 -6.98326 -27.9532 -6.98227 -25.138 25.8363 -27.9529 25.8362 -235.945 GPRESSURE: 2579000 -72.395 -101.405 29.5601 -19.0515 35.5369 -23.8494 -2.37223 26.2222 -194.06 PRESSAVG: 2579000 0.799503 25.6196 30.3866 25.6196 -7.68085 31.0285 30.3866 31.0285 11.139 GPRESSAVG: 2579000 0.899917 25.5669 30.6761 25.7437 -7.86875 31.186 30.1412 30.7321 11.096 TIMING: 2579000 CPU: 7076.72, 0.00258215/step Wall: 7076.72, 0.00258215/step, 1.7365 hours remaining, 209.496094 MB of memory in use. ENERGY: 2579000 654.4833 1726.9663 1743.6683 109.2722 -212018.2970 18071.6244 0.0000 0.0000 34633.1787 -155079.1039 300.3569 -189712.2825 -154990.2122 299.4226 -110.2711 -76.9727 562038.1820 1.4192 1.3757 PRESSURE: 2580000 65.7302 4.52819 -220.951 4.52867 261.424 -33.5949 -220.951 -33.5945 3.2627 GPRESSURE: 2580000 110.465 -55.2876 -227.282 88.6306 247.217 3.98315 -142.898 -16.3177 49.9469 PRESSAVG: 2580000 -19.871 23.0113 2.77695 23.0113 21.8756 7.11179 2.77697 7.11183 -19.8474 GPRESSAVG: 2580000 -19.959 22.7546 2.51846 23.583 21.998 7.05126 2.75574 6.95871 -19.7357 TIMING: 2580000 CPU: 7079.31, 0.00258737/step Wall: 7079.31, 0.00258737/step, 1.73929 hours remaining, 209.496094 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: 2580000 612.5971 1841.5744 1734.0028 103.4259 -212428.7868 18293.8204 0.0000 0.0000 34450.5513 -155392.8150 298.7730 -189843.3663 -155308.0585 299.5857 110.1388 135.8764 560458.8070 -5.9476 -5.8989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2580000 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 LDB: ============= START OF LOAD BALANCING ============== 7083.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7083.36 LDB: =============== DONE WITH MIGRATION ================ 7083.37 LDB: ============= START OF LOAD BALANCING ============== 7083.62 LDB: Largest compute 5844 load 0.020272 is 17.0% of average load 0.119090 LDB: Average compute 0.001348 is 1.1% of average load 0.119090 LDB: TIME 7083.63 LOAD: AVG 0.11909 MAX 0.170756 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 7083.63 LOAD: AVG 0.11909 MAX 0.170756 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 7083.63 LOAD: AVG 0.11909 MAX 0.170756 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: ============== END OF LOAD BALANCING =============== 7083.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7083.63 PRESSURE: 2581000 -284.319 29.8311 61.8807 29.8313 -30.5791 -120.206 61.881 -120.205 -122.784 GPRESSURE: 2581000 -206.421 48.8989 98.4727 -16.0159 -18.4118 -66.5037 -39.5872 -130.175 -102.379 PRESSAVG: 2581000 -29.987 -5.90346 -12.4696 -5.90347 24.5277 -30.5328 -12.4696 -30.5328 2.16924 GPRESSAVG: 2581000 -30.0625 -5.93046 -12.5071 -6.13818 24.862 -30.6203 -12.0753 -30.2409 1.99634 TIMING: 2581000 CPU: 7081.93, 0.00261414/step Wall: 7081.93, 0.00261414/step, 1.75656 hours remaining, 209.117188 MB of memory in use. ENERGY: 2581000 584.6392 1770.7280 1733.2652 101.6696 -212210.2307 18050.5383 0.0000 0.0000 34491.7793 -155477.6111 299.1306 -189969.3904 -155377.1170 299.5362 -145.8940 -109.0709 561554.7371 -1.0967 -1.0680 PRESSURE: 2582000 -159.469 -47.8587 -12.2985 -47.8578 154.467 -247.477 -12.2977 -247.477 -141.684 GPRESSURE: 2582000 -59.4702 -104.231 17.9091 -67.9135 125.427 -186.203 -139.528 -256.518 -115.879 PRESSAVG: 2582000 -15.4473 3.85301 -10.4354 3.85298 25.6459 2.07075 -10.4355 2.07076 -3.14627 GPRESSAVG: 2582000 -15.408 3.69956 -10.71 3.80268 25.407 1.67555 -10.2296 1.86234 -3.10564 TIMING: 2582000 CPU: 7084.5, 0.00257762/step Wall: 7084.5, 0.00257762/step, 1.7313 hours remaining, 209.117188 MB of memory in use. ENERGY: 2582000 612.4337 1822.7870 1752.6663 97.5489 -212684.4942 18390.4660 0.0000 0.0000 34272.3703 -155736.2220 297.2278 -190008.5924 -155650.3161 298.4859 -48.8954 -16.6408 562513.7226 2.3508 2.2978 PRESSURE: 2583000 157.043 131.846 111.431 131.846 -368.729 130.377 111.431 130.377 8.44456 GPRESSURE: 2583000 195.885 84.1379 27.1132 117.694 -292.17 161.269 137.047 150.394 -4.26595 PRESSAVG: 2583000 11.557 -2.94492 22.0656 -2.94497 -21.7778 12.7272 22.0656 12.7271 24.9685 GPRESSAVG: 2583000 11.6132 -2.46219 22.6428 -2.86753 -21.7183 12.9004 21.5707 13.0771 24.9374 TIMING: 2583000 CPU: 7087.09, 0.00258427/step Wall: 7087.09, 0.00258427/step, 1.73505 hours remaining, 209.117188 MB of memory in use. ENERGY: 2583000 613.0754 1811.7031 1716.3575 102.9192 -212638.5672 18289.6665 0.0000 0.0000 34273.9748 -155830.8707 297.2417 -190104.8455 -155730.2782 298.1714 -67.7471 -33.5171 560678.6674 4.9159 4.9441 PRESSURE: 2584000 49.3462 60.0921 -75.8175 60.0909 34.706 -206.025 -75.8162 -206.026 -42.192 GPRESSURE: 2584000 86.5838 49.094 -56.6065 70.923 29.6553 -290.522 -71.0418 -260.495 26.4606 PRESSAVG: 2584000 2.65122 10.8524 9.22408 10.8524 -15.5627 21.1046 9.22407 21.1045 -16.8188 GPRESSAVG: 2584000 2.72683 10.7757 9.13179 10.8375 -15.8256 21.2242 9.5779 20.6919 -16.3688 TIMING: 2584000 CPU: 7089.67, 0.00257844/step Wall: 7089.67, 0.00257844/step, 1.73042 hours remaining, 209.117188 MB of memory in use. ENERGY: 2584000 587.8147 1797.8425 1710.8424 89.8569 -212913.2099 18401.0499 0.0000 0.0000 34537.1687 -155788.6349 299.5242 -190325.8036 -155694.2709 298.1640 13.9534 47.5666 561667.6980 -9.9101 -9.8225 LDB: ============= START OF LOAD BALANCING ============== 7093.7 LDB: ============== END OF LOAD BALANCING =============== 7093.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7093.7 LDB: ============= START OF LOAD BALANCING ============== 7093.96 LDB: Largest compute 5842 load 0.020337 is 17.1% of average load 0.119121 LDB: Average compute 0.001342 is 1.1% of average load 0.119121 LDB: TIME 7093.96 LOAD: AVG 0.119121 MAX 0.17153 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.176 MB LDB: TIME 7093.96 LOAD: AVG 0.119121 MAX 0.17153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 7093.96 LOAD: AVG 0.119121 MAX 0.17153 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: ============== END OF LOAD BALANCING =============== 7093.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7093.97 PRESSURE: 2585000 96.1733 -120.171 33.9262 -120.173 0.496445 -98.2759 33.9257 -98.277 72.3058 GPRESSURE: 2585000 116.901 -113.974 108.253 -112.136 18.5113 -36.8371 -19.2384 -78.7709 123.457 PRESSAVG: 2585000 12.431 22.6792 -22.2869 22.6792 11.8287 -5.79725 -22.287 -5.79721 -2.57562 GPRESSAVG: 2585000 12.2887 22.6571 -22.2433 22.9021 11.9007 -5.98266 -22.5983 -5.63878 -2.63226 TIMING: 2585000 CPU: 7092.26, 0.00259599/step Wall: 7092.26, 0.00259599/step, 1.74148 hours remaining, 209.886719 MB of memory in use. ENERGY: 2585000 631.4400 1786.3412 1725.1816 105.3790 -212969.7111 18447.9091 0.0000 0.0000 34739.8997 -155533.5605 301.2824 -190273.4602 -155442.2778 299.1127 56.3252 86.2897 560087.8721 7.2280 7.1857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2585000 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: 2586000 105.484 -36.5056 208.358 -36.5049 -5.38382 33.2684 208.358 33.2677 46.5864 GPRESSURE: 2586000 146.719 -28.936 176.99 -119.783 77.373 26.7374 176.743 63.8555 8.11618 PRESSAVG: 2586000 16.9268 7.8131 -2.95803 7.81306 -34.4225 4.34472 -2.95801 4.34465 11.6799 GPRESSAVG: 2586000 17.0269 7.82447 -3.64199 7.60975 -34.213 4.23414 -2.84088 4.33966 11.5101 TIMING: 2586000 CPU: 7094.9, 0.00264024/step Wall: 7094.9, 0.00264024/step, 1.77043 hours remaining, 209.886719 MB of memory in use. ENERGY: 2586000 607.6600 1809.4927 1715.6326 94.3611 -212631.3056 18270.9092 0.0000 0.0000 34493.7403 -155639.5096 299.1476 -190133.2499 -155552.6488 298.9524 48.8954 77.4027 560330.9074 -1.9386 -1.8920 PRESSURE: 2587000 74.8686 -55.4079 6.38829 -55.407 -135.451 -104.438 6.38907 -104.438 -127.822 GPRESSURE: 2587000 118.417 -89.5346 -75.9524 -49.5432 -118.42 -157.246 8.30525 -81.6869 -84.6457 PRESSAVG: 2587000 20.4361 -21.4666 6.86845 -21.4665 9.83584 8.60052 6.86845 8.60055 -9.21206 GPRESSAVG: 2587000 20.3194 -21.5944 7.09801 -21.5532 9.84997 8.25896 6.76247 8.9713 -9.25161 TIMING: 2587000 CPU: 7097.48, 0.00257401/step Wall: 7097.48, 0.00257401/step, 1.7253 hours remaining, 209.886719 MB of memory in use. ENERGY: 2587000 618.9150 1777.8599 1766.5792 92.8134 -212295.1308 18123.4172 0.0000 0.0000 34461.3326 -155454.2135 298.8665 -189915.5461 -155363.4653 298.9841 -62.8014 -28.2163 560926.7703 7.0200 6.9726 PRESSURE: 2588000 181.261 -0.445307 -45.9037 -0.445732 -177.456 -54.0893 -45.9028 -54.0904 182.202 GPRESSURE: 2588000 214.26 -64.0894 81.8521 56.0563 -149.417 -51.1301 -74.5185 -53.3274 216.501 PRESSAVG: 2588000 55.8824 -19.3556 -5.33837 -19.3557 12.9978 -3.37558 -5.33836 -3.37556 -35.919 GPRESSAVG: 2588000 56.1613 -19.7466 -5.1658 -18.8219 13.1973 -3.18759 -5.69481 -3.86102 -36.1668 TIMING: 2588000 CPU: 7100.06, 0.00258003/step Wall: 7100.06, 0.00258003/step, 1.72862 hours remaining, 209.886719 MB of memory in use. ENERGY: 2588000 596.7843 1765.1440 1749.2418 96.6576 -212592.0663 18344.7771 0.0000 0.0000 34490.0682 -155549.3933 299.1158 -190039.4615 -155459.5003 298.4637 62.0023 93.7815 560067.7456 10.9871 11.0639 LDB: ============= START OF LOAD BALANCING ============== 7104.09 LDB: ============== END OF LOAD BALANCING =============== 7104.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7104.09 LDB: ============= START OF LOAD BALANCING ============== 7104.35 LDB: Largest compute 5842 load 0.020602 is 17.3% of average load 0.119041 LDB: Average compute 0.001346 is 1.1% of average load 0.119041 LDB: TIME 7104.35 LOAD: AVG 0.119041 MAX 0.169787 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.895 MB LDB: TIME 7104.35 LOAD: AVG 0.119041 MAX 0.169787 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: TIME 7104.35 LOAD: AVG 0.119041 MAX 0.169787 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.895 MB LDB: ============== END OF LOAD BALANCING =============== 7104.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7104.36 PRESSURE: 2589000 14.7691 -19.3898 236.204 -19.3905 102.3 -165.543 236.204 -165.543 -13.1113 GPRESSURE: 2589000 32.6937 -24.5634 144.463 -64.3901 186.427 -131.567 210.248 -181.797 -30.5908 PRESSAVG: 2589000 18.1096 6.42328 -2.74142 6.42332 5.4257 -20.2922 -2.74139 -20.2923 -16.4234 GPRESSAVG: 2589000 17.787 6.50706 -3.28696 6.31471 5.37328 -20.4315 -1.89847 -20.2167 -15.8827 TIMING: 2589000 CPU: 7102.65, 0.00259636/step Wall: 7102.65, 0.00259636/step, 1.73884 hours remaining, 208.093750 MB of memory in use. ENERGY: 2589000 591.1196 1756.3469 1757.1143 108.7736 -212780.8971 18369.4764 0.0000 0.0000 34357.2518 -155840.8144 297.9639 -190198.0663 -155748.9835 298.3803 34.6525 62.8434 559670.3830 2.3706 2.4259 PRESSURE: 2590000 40.9137 92.4266 -32.0808 92.426 -124.622 85.43 -32.0801 85.4309 -74.6652 GPRESSURE: 2590000 68.8027 67.4445 -15.6783 66.1414 -86.1804 36.9467 -66.9136 162.043 -47.3271 PRESSAVG: 2590000 -14.2753 -31.054 -18.1327 -31.0541 10.8222 -15.3664 -18.1328 -15.3665 1.31359 GPRESSAVG: 2590000 -14.2223 -30.8813 -17.8636 -31.2733 11.0216 -15.0335 -18.0611 -15.6404 0.969367 TIMING: 2590000 CPU: 7105.24, 0.00258247/step Wall: 7105.24, 0.00258247/step, 1.72882 hours remaining, 208.296875 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: 2590000 588.9932 1826.6548 1700.8838 100.7955 -212222.4855 18175.5424 0.0000 0.0000 34384.5293 -155445.0864 298.2005 -189829.6157 -155352.5297 298.5668 -52.7913 -21.5683 561867.0483 -0.7132 -0.7438 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2590000 WRITING VELOCITIES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2590000 WRITING COORDINATES TO RESTART FILE AT STEP 2590000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2591000 -28.3505 -110.26 -30.7798 -110.26 -73.7987 -31.1085 -30.781 -31.1087 -101.612 GPRESSURE: 2591000 22.1676 -107.427 -49.32 -128.025 0.149746 62.882 -54.9313 -123.722 -121.082 PRESSAVG: 2591000 -2.58806 -2.33529 1.19881 -2.3353 34.9086 -13.8745 1.1988 -13.8745 -29.8162 GPRESSAVG: 2591000 -2.4555 -2.55981 1.89822 -2.5921 34.7814 -13.7044 0.774855 -13.8687 -29.9545 TIMING: 2591000 CPU: 7108.73, 0.00348983/step Wall: 7108.73, 0.00348983/step, 2.33528 hours remaining, 208.296875 MB of memory in use. ENERGY: 2591000 571.1621 1757.3338 1727.9453 104.0278 -212212.1844 18189.6393 0.0000 0.0000 34553.8338 -155308.2422 299.6688 -189862.0760 -155219.7055 299.4062 -67.9204 -32.9214 561719.2155 0.8348 0.7904 PRESSURE: 2592000 -209.546 71.4833 -79.4665 71.483 64.9415 -24.437 -79.4673 -24.4344 -72.3153 GPRESSURE: 2592000 -218.942 87.9173 -93.5441 121.829 93.1708 -77.6324 -57.2609 -12.1223 10.0954 PRESSAVG: 2592000 2.29308 -13.3699 7.90927 -13.3699 15.9501 -9.2553 7.90931 -9.25529 -24.7852 GPRESSAVG: 2592000 2.21247 -13.2946 7.1651 -12.9683 15.6259 -9.444 8.17182 -9.26231 -24.6701 TIMING: 2592000 CPU: 7111.29, 0.00256831/step Wall: 7111.29, 0.00256831/step, 1.71791 hours remaining, 208.296875 MB of memory in use. ENERGY: 2592000 605.2100 1780.1050 1730.8634 99.7756 -212176.1938 18316.2113 0.0000 0.0000 34626.3881 -155017.6403 300.2980 -189644.0284 -154924.4399 299.0593 -72.3067 -38.5585 562418.1777 -2.1807 -2.2772 LDB: ============= START OF LOAD BALANCING ============== 7115.32 LDB: ============== END OF LOAD BALANCING =============== 7115.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7115.32 LDB: ============= START OF LOAD BALANCING ============== 7115.58 LDB: Largest compute 5844 load 0.020287 is 17.0% of average load 0.119070 LDB: Average compute 0.001352 is 1.1% of average load 0.119070 LDB: TIME 7115.58 LOAD: AVG 0.11907 MAX 0.167938 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 7115.58 LOAD: AVG 0.11907 MAX 0.167938 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: TIME 7115.58 LOAD: AVG 0.11907 MAX 0.167938 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7115.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7115.59 PRESSURE: 2593000 -132.897 -224.845 4.15254 -224.845 -201.046 -74.601 4.15185 -74.601 -278.92 GPRESSURE: 2593000 -148.322 -246.886 34.2791 -196.026 -141.308 -47.543 -40.3827 -142.507 -216.802 PRESSAVG: 2593000 -22.6469 27.331 -11.0253 27.331 22.9318 3.74423 -11.0253 3.74426 11.2307 GPRESSAVG: 2593000 -22.5302 26.9092 -10.5981 27.6549 23.1809 3.78133 -11.2656 3.50947 11.0791 TIMING: 2593000 CPU: 7113.88, 0.00258167/step Wall: 7113.88, 0.00258167/step, 1.72613 hours remaining, 208.976562 MB of memory in use. ENERGY: 2593000 623.9627 1716.4192 1756.7651 105.0691 -211802.2793 17923.8188 0.0000 0.0000 34594.4021 -155081.8423 300.0206 -189676.2444 -154991.9698 299.6533 -204.2878 -168.8109 563594.3866 3.8386 3.9099 PRESSURE: 2594000 77.2009 -83.1751 -50.5465 -83.1749 -29.8106 84.5323 -50.5477 84.5304 -7.91008 GPRESSURE: 2594000 105.937 -179.868 -83.944 -96.8228 -1.081 40.2735 59.0501 202.656 28.2243 PRESSAVG: 2594000 17.5643 -15.9581 17.3997 -15.9581 15.9961 -9.56712 17.3997 -9.5671 -22.3353 GPRESSAVG: 2594000 17.6513 -15.6136 17.1804 -16.5686 15.7273 -9.95989 17.5592 -9.39753 -22.0969 TIMING: 2594000 CPU: 7116.45, 0.0025719/step Wall: 7116.45, 0.0025719/step, 1.71889 hours remaining, 209.042969 MB of memory in use. ENERGY: 2594000 609.8193 1804.5841 1740.2281 96.3513 -212354.8762 18313.1812 0.0000 0.0000 34290.7409 -155499.9713 297.3871 -189790.7123 -155404.8212 299.5920 13.1601 44.3602 561077.8576 3.7417 3.7606 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2595000 WRITING COORDINATES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2595000 -159.101 3.97212 -61.4134 3.97135 -147.85 -8.69768 -61.4143 -8.69686 34.0848 GPRESSURE: 2595000 -118.774 2.23164 -15.4377 47.7212 -124.224 23.5007 -51.7885 -14.0216 72.1749 PRESSAVG: 2595000 -15.5205 -12.9612 -5.03017 -12.9611 -19.7392 9.16919 -5.03017 9.1692 28.3155 GPRESSAVG: 2595000 -15.6149 -12.5762 -4.4894 -12.6711 -19.3615 9.24568 -5.43831 9.0181 28.1099 TIMING: 2595000 CPU: 7119.03, 0.00257856/step Wall: 7119.03, 0.00257856/step, 1.72262 hours remaining, 209.042969 MB of memory in use. ENERGY: 2595000 589.2984 1866.6782 1748.1138 98.8796 -212099.4155 17908.0697 0.0000 0.0000 34532.6318 -155355.7441 299.4849 -189888.3759 -155255.0246 299.2761 -90.9554 -56.9412 561374.7511 -2.3147 -2.2888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2595000 WRITING VELOCITIES TO RESTART FILE AT STEP 2595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2596000 -130.11 160.271 -110.294 160.271 -104.311 -17.743 -110.295 -17.7424 -69.6702 GPRESSURE: 2596000 -84.4007 251.445 -142.324 97.7065 -63.4141 61.6305 -53.9728 -40.2102 -48.0308 PRESSAVG: 2596000 -1.43712 -16.3677 13.8199 -16.3677 15.1186 -15.7807 13.8199 -15.7807 -19.2764 GPRESSAVG: 2596000 -1.10728 -16.6393 13.4509 -16.6746 15.0037 -15.7172 14.36 -15.3536 -19.349 TIMING: 2596000 CPU: 7121.6, 0.00257892/step Wall: 7121.6, 0.00257892/step, 1.72215 hours remaining, 209.042969 MB of memory in use. ENERGY: 2596000 603.7520 1809.8285 1728.7292 110.3134 -212333.1601 18152.9495 0.0000 0.0000 34352.4459 -155575.1416 297.9222 -189927.5875 -155477.9584 299.3210 -101.3637 -65.2819 561393.3686 -1.8650 -1.8175 LDB: ============= START OF LOAD BALANCING ============== 7125.63 LDB: ============== END OF LOAD BALANCING =============== 7125.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7125.63 LDB: ============= START OF LOAD BALANCING ============== 7125.89 LDB: Largest compute 5842 load 0.021206 is 17.8% of average load 0.119108 LDB: Average compute 0.001359 is 1.1% of average load 0.119108 LDB: TIME 7125.9 LOAD: AVG 0.119108 MAX 0.171016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.973 MB LDB: TIME 7125.9 LOAD: AVG 0.119108 MAX 0.171016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: TIME 7125.9 LOAD: AVG 0.119108 MAX 0.171016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.176 MB LDB: ============== END OF LOAD BALANCING =============== 7125.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7125.9 PRESSURE: 2597000 -241.548 -38.1806 -67.5557 -38.1808 146.473 -125.718 -67.5558 -125.718 -142.14 GPRESSURE: 2597000 -186.446 -92.6763 -2.15228 -41.5098 128.428 -147.296 4.86245 -93.7303 -87.8229 PRESSAVG: 2597000 -12.4455 6.68413 15.1337 6.68411 -6.843 -1.26728 15.1337 -1.26728 13.7893 GPRESSAVG: 2597000 -12.2151 6.773 15.1957 6.68446 -7.10031 -1.417 14.9438 -1.43147 13.8701 TIMING: 2597000 CPU: 7124.19, 0.00258582/step Wall: 7124.19, 0.00258582/step, 1.72604 hours remaining, 209.628906 MB of memory in use. ENERGY: 2597000 605.0722 1814.1332 1724.6331 95.1277 -212540.6568 18238.5199 0.0000 0.0000 34435.6227 -155627.5480 298.6436 -190063.1707 -155531.8466 298.4272 -79.0716 -48.6136 562630.7116 -1.8331 -1.8151 PRESSURE: 2598000 -48.0978 -97.0048 97.4283 -97.0064 156.094 32.7899 97.4285 32.7903 -9.21574 GPRESSURE: 2598000 -3.52808 -103.889 88.6644 -109.603 194.439 45.5047 99.7542 40.2779 4.27329 PRESSAVG: 2598000 -37.4514 4.11558 18.3768 4.11555 35.0385 17.5734 18.3768 17.5734 5.05201 GPRESSAVG: 2598000 -37.5848 3.87872 18.4798 4.29475 34.8613 18.1613 18.4203 17.2952 5.23162 TIMING: 2598000 CPU: 7126.76, 0.00257378/step Wall: 7126.76, 0.00257378/step, 1.71728 hours remaining, 209.832031 MB of memory in use. ENERGY: 2598000 574.0701 1734.0892 1741.5105 111.5139 -212343.2260 18395.0120 0.0000 0.0000 34520.4111 -155266.6192 299.3789 -189787.0303 -155175.0366 299.1527 32.9267 65.0614 561902.3375 0.8797 0.8360 PRESSURE: 2599000 57.2099 -39.7778 109.481 -39.777 -211.657 -60.2393 109.482 -60.2388 183.137 GPRESSURE: 2599000 30.2176 -33.9766 95.1646 -50.1764 -111.53 -106.2 71.7334 -56.2846 204.167 PRESSAVG: 2599000 18.6478 16.2785 17.243 16.2785 -25.6691 17.4666 17.243 17.4666 24.7496 GPRESSAVG: 2599000 18.3233 16.4913 16.8818 16.1079 -25.3113 17.0272 17.0231 17.4787 24.6842 TIMING: 2599000 CPU: 7129.34, 0.00257832/step Wall: 7129.34, 0.00257832/step, 1.7196 hours remaining, 209.832031 MB of memory in use. ENERGY: 2599000 591.2511 1824.2553 1719.5035 87.2816 -212242.5946 18131.7208 0.0000 0.0000 34709.8302 -155178.7522 301.0216 -189888.5824 -155093.3204 299.5858 9.5633 40.9515 562208.6172 5.9095 5.8988 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 -325.834 58.6738 194.022 58.6736 90.8487 -227.733 194.022 -227.733 -109.327 GPRESSURE: 2600000 -227.381 26.4487 94.4585 109.401 38.9718 -222.726 249.906 -169.447 -41.6317 PRESSAVG: 2600000 2.46225 -9.00701 -5.32588 -9.007 -5.65195 0.630794 -5.32591 0.63081 -6.57557 GPRESSAVG: 2600000 2.65261 -8.8545 -4.58497 -8.82367 -5.81906 0.384824 -5.49057 0.770028 -6.61864 TIMING: 2600000 CPU: 7132, 0.00265359/step Wall: 7132, 0.00265359/step, 1.76906 hours remaining, 209.957031 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: 2600000 625.8974 1822.4803 1712.3683 109.2894 -212137.6888 18206.9807 0.0000 0.0000 34597.0033 -155063.6694 300.0432 -189660.6726 -154979.5145 299.6935 -114.7708 -76.6803 563275.5871 -3.2551 -3.2617 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2600000 LDB: ============= START OF LOAD BALANCING ============== 7136.03 LDB: ============== END OF LOAD BALANCING =============== 7136.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7136.03 LDB: ============= START OF LOAD BALANCING ============== 7136.29 LDB: Largest compute 5842 load 0.021307 is 17.9% of average load 0.118969 LDB: Average compute 0.001351 is 1.1% of average load 0.118969 LDB: TIME 7136.29 LOAD: AVG 0.118969 MAX 0.173157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.172 MB LDB: TIME 7136.29 LOAD: AVG 0.118969 MAX 0.173157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: TIME 7136.29 LOAD: AVG 0.118969 MAX 0.173157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7136.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7136.3 PRESSURE: 2601000 12.3209 21.3356 120.409 21.3357 -182.139 78.5274 120.41 78.527 162.347 GPRESSURE: 2601000 47.3247 71.5039 96.6241 25.4058 -113.915 -0.758148 135.517 -34.0717 154.641 PRESSAVG: 2601000 -3.38795 -28.7577 27.5856 -28.7577 14.2381 13.1057 27.5856 13.1057 -22.1151 GPRESSAVG: 2601000 -3.60628 -28.3418 27.0476 -29.0318 14.3835 12.6659 27.8162 12.98 -22.2475 TIMING: 2601000 CPU: 7134.58, 0.00258699/step Wall: 7134.58, 0.002587/step, 1.72394 hours remaining, 210.261719 MB of memory in use. ENERGY: 2601000 587.3371 1797.2385 1716.1097 118.6613 -212188.5188 18311.9456 0.0000 0.0000 34504.4553 -155152.7714 299.2405 -189657.2266 -155061.2547 300.1842 -2.4906 29.3502 561517.6118 -3.7550 -3.8234 PRESSURE: 2602000 -292.776 -14.8173 144.997 -14.818 105.009 -35.6667 144.996 -35.6664 -369.557 GPRESSURE: 2602000 -214.791 -21.1016 115.324 42.0247 79.9175 45.5544 150.742 22.7303 -314.467 PRESSAVG: 2602000 -13.6214 -4.22327 3.32356 -4.22326 -3.38925 20.1529 3.32359 20.1529 4.38064 GPRESSAVG: 2602000 -13.3519 -4.58488 3.60688 -4.37856 -3.50407 20.9382 3.48557 19.9106 4.528 TIMING: 2602000 CPU: 7137.15, 0.00256953/step Wall: 7137.15, 0.00256953/step, 1.71159 hours remaining, 210.464844 MB of memory in use. ENERGY: 2602000 634.6189 1816.5985 1731.9151 86.7516 -212165.7261 18082.2992 0.0000 0.0000 34670.7783 -155142.7645 300.6830 -189813.5427 -155050.3054 300.5233 -185.7748 -149.7800 561351.8572 -4.2100 -4.1093 PRESSURE: 2603000 -90.9143 3.03405 164.49 3.03333 -150.192 -37.5247 164.49 -37.5247 -73.7053 GPRESSURE: 2603000 -66.2412 36.263 181.621 -92.8456 -134.8 -31.5087 132.876 -25.4565 -17.7185 PRESSAVG: 2603000 -2.71165 10.7832 -11.0414 10.7832 -14.3561 -22.2634 -11.0414 -22.2634 3.78041 GPRESSAVG: 2603000 -2.82577 10.7965 -10.7529 10.8211 -14.0977 -22.193 -11.651 -22.091 3.81357 TIMING: 2603000 CPU: 7139.73, 0.00258086/step Wall: 7139.73, 0.00258086/step, 1.71843 hours remaining, 210.464844 MB of memory in use. ENERGY: 2603000 584.2897 1744.5953 1742.7686 93.7490 -211838.2205 17911.9662 0.0000 0.0000 34565.3843 -155195.4674 299.7689 -189760.8517 -155098.6425 299.6151 -104.9373 -72.9200 561550.8567 -4.4291 -4.3700 PRESSURE: 2604000 -181.062 178.54 -88.4096 178.541 -232.13 74.0122 -88.4102 74.0126 -182.313 GPRESSURE: 2604000 -171.128 124.576 -144.133 217.778 -173.341 -4.52399 -65.0963 170.722 -153.551 PRESSAVG: 2604000 2.37652 1.2105 -3.32943 1.21047 22.1177 20.782 -3.32946 20.782 -7.33826 GPRESSAVG: 2604000 2.40222 1.36991 -4.02191 1.60861 22.0269 20.5022 -2.36724 21.3027 -7.53359 TIMING: 2604000 CPU: 7142.32, 0.00258732/step Wall: 7142.32, 0.00258732/step, 1.72201 hours remaining, 210.464844 MB of memory in use. ENERGY: 2604000 619.4201 1820.9774 1722.5712 103.1194 -212339.2091 18206.8062 0.0000 0.0000 34642.8387 -155223.4762 300.4407 -189866.3149 -155125.5079 299.5950 -198.5019 -166.0066 563038.7452 5.7187 5.6318 LDB: ============= START OF LOAD BALANCING ============== 7146.35 LDB: ============== END OF LOAD BALANCING =============== 7146.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7146.35 LDB: ============= START OF LOAD BALANCING ============== 7146.61 LDB: Largest compute 5843 load 0.021360 is 17.9% of average load 0.119068 LDB: Average compute 0.001352 is 1.1% of average load 0.119068 LDB: TIME 7146.61 LOAD: AVG 0.119068 MAX 0.167023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.145 MB LDB: TIME 7146.62 LOAD: AVG 0.119068 MAX 0.167023 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: TIME 7146.62 LOAD: AVG 0.119068 MAX 0.167023 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.145 MB LDB: ============== END OF LOAD BALANCING =============== 7146.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7146.62 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2605000 WRITING COORDINATES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2605000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2605000 -15.0328 -67.1145 -53.1584 -67.1144 -113.66 138.777 -53.1583 138.778 -46.9858 GPRESSURE: 2605000 43.0458 -18.0975 -3.71828 -74.7144 -117.754 145.249 12.8284 175.865 -5.4019 PRESSAVG: 2605000 21.4155 14.3523 -1.466 14.3523 16.6912 -23.6907 -1.46603 -23.6907 -42.3474 GPRESSAVG: 2605000 21.3457 14.4657 -1.11542 14.4137 16.6211 -23.6652 -2.01112 -23.7577 -42.2834 TIMING: 2605000 CPU: 7144.94, 0.00261678/step Wall: 7144.94, 0.00261678/step, 1.74089 hours remaining, 208.472656 MB of memory in use. ENERGY: 2605000 626.6883 1790.0310 1754.4828 98.0967 -212273.3579 18195.0820 0.0000 0.0000 34559.7924 -155249.1846 299.7204 -189808.9770 -155155.5397 299.2518 -58.5597 -26.7034 562802.9693 -1.4136 -1.4388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2605000 PRESSURE: 2606000 -115.95 -103.888 -58.7599 -103.888 101.535 -22.3538 -58.7607 -22.3544 197.533 GPRESSURE: 2606000 -67.9092 -56.4092 -9.70089 -100.998 153.953 115.798 -110.209 -108.541 204.958 PRESSAVG: 2606000 -7.7714 -14.7222 18.5679 -14.7222 4.99133 -22.1225 18.5679 -22.1225 -6.29582 GPRESSAVG: 2606000 -7.61137 -14.83 18.1682 -15.0956 4.83774 -21.9484 18.5943 -22.5013 -6.23975 TIMING: 2606000 CPU: 7147.52, 0.00258546/step Wall: 7147.52, 0.00258546/step, 1.71933 hours remaining, 208.472656 MB of memory in use. ENERGY: 2606000 591.9497 1814.1719 1739.7523 105.5539 -212020.3967 18143.5165 0.0000 0.0000 34365.7329 -155259.7196 298.0375 -189625.4524 -155168.7620 299.3962 61.0392 97.0005 561756.9220 -3.0253 -3.0045 PRESSURE: 2607000 170.693 44.683 95.7232 44.6826 6.44321 101.999 95.7239 101.999 79.5807 GPRESSURE: 2607000 222.549 59.2373 124.601 -2.05104 39.1757 49.9727 70.1069 71.1685 92.8433 PRESSAVG: 2607000 -54.4455 -12.8827 -19.1622 -12.8826 15.9879 -30.6946 -19.1622 -30.6946 21.49 GPRESSAVG: 2607000 -54.688 -13.0905 -19.2121 -12.86 16.1137 -30.3362 -19.0336 -30.467 21.4488 TIMING: 2607000 CPU: 7150.1, 0.00257629/step Wall: 7150.1, 0.00257629/step, 1.71252 hours remaining, 208.472656 MB of memory in use. ENERGY: 2607000 625.2812 1809.8702 1722.9034 99.7780 -212526.8907 18459.9231 0.0000 0.0000 34579.1231 -155230.0116 299.8881 -189809.1347 -155144.1067 299.5860 85.5723 118.1893 560815.4114 -5.6559 -5.7085 PRESSURE: 2608000 66.0441 -89.9627 -170.069 -89.9624 8.32491 152.051 -170.069 152.051 16.8198 GPRESSURE: 2608000 123.221 -36.7022 -120.554 -79.7179 30.1515 178.372 -82.647 141.353 35.584 PRESSAVG: 2608000 -28.5759 15.4195 -18.6788 15.4195 -18.5015 -22.9423 -18.6789 -22.9423 53.2928 GPRESSAVG: 2608000 -28.5925 15.2334 -18.9431 15.6695 -18.6895 -23.1242 -18.617 -22.9778 53.4266 TIMING: 2608000 CPU: 7152.68, 0.00258256/step Wall: 7152.68, 0.00258256/step, 1.71597 hours remaining, 208.472656 MB of memory in use. ENERGY: 2608000 596.7628 1745.7699 1728.6836 109.2325 -212248.0096 18386.4716 0.0000 0.0000 34341.6694 -155339.4196 297.8288 -189681.0890 -155238.4159 299.5156 30.3963 62.9856 562092.2514 2.0718 2.0482 LDB: ============= START OF LOAD BALANCING ============== 7156.71 LDB: ============== END OF LOAD BALANCING =============== 7156.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7156.71 LDB: ============= START OF LOAD BALANCING ============== 7156.97 LDB: Largest compute 5843 load 0.020869 is 17.5% of average load 0.119045 LDB: Average compute 0.001350 is 1.1% of average load 0.119045 LDB: TIME 7156.97 LOAD: AVG 0.119045 MAX 0.168657 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.461 MB LDB: TIME 7156.97 LOAD: AVG 0.119045 MAX 0.168657 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: TIME 7156.97 LOAD: AVG 0.119045 MAX 0.168657 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.535 MB LDB: ============== END OF LOAD BALANCING =============== 7156.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7156.98 PRESSURE: 2609000 -78.4564 159.609 -204.65 159.609 -67.2646 103.397 -204.649 103.397 39.0644 GPRESSURE: 2609000 -3.17956 156.466 -230.117 177.78 31.0284 101.755 -175.497 168.663 -40.5384 PRESSAVG: 2609000 10.625 6.6566 5.65102 6.65659 -24.9561 -8.30572 5.65102 -8.30573 -2.44164 GPRESSAVG: 2609000 10.7857 6.88402 5.50826 6.55188 -24.8063 -8.3358 5.79234 -8.64061 -2.81313 TIMING: 2609000 CPU: 7155.28, 0.00259396/step Wall: 7155.28, 0.00259396/step, 1.72282 hours remaining, 210.140625 MB of memory in use. ENERGY: 2609000 620.8109 1763.9250 1722.9652 106.6376 -212101.1644 18144.9974 0.0000 0.0000 34393.7439 -155348.0844 298.2804 -189741.8283 -155251.3550 299.2888 -35.5522 -4.2299 560843.7653 -5.5909 -5.6113 PRESSURE: 2610000 40.3248 44.0486 -94.1738 44.0481 -135.898 -12.9611 -94.1755 -12.9611 -126.708 GPRESSURE: 2610000 77.1081 59.0531 -144.122 -13.642 -79.3767 -34.6072 -85.0773 -17.7487 -123.582 PRESSAVG: 2610000 -15.0963 -20.9788 -8.39334 -20.9788 30.3376 2.17522 -8.39335 2.17526 -12.126 GPRESSAVG: 2610000 -15.4971 -20.4326 -8.1537 -21.1523 30.2665 2.09589 -8.53463 3.12454 -11.7917 TIMING: 2610000 CPU: 7157.85, 0.0025718/step Wall: 7157.85, 0.0025718/step, 1.70739 hours remaining, 210.343750 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: 2610000 615.3354 1696.0709 1735.0517 110.9330 -212097.5475 18227.8747 0.0000 0.0000 34348.6207 -155363.6611 297.8891 -189712.2818 -155271.5059 299.4712 -74.0936 -41.9503 562174.6983 1.0384 0.9925 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2610000 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: 2611000 -62.4972 98.8247 -25.3029 98.8257 -151.99 -151.676 -25.3022 -151.678 -259.564 GPRESSURE: 2611000 -10.9818 72.8905 -92.9444 108.431 -189.829 -106.952 24.3925 -145.211 -177.085 PRESSAVG: 2611000 35.9257 1.23284 -4.66911 1.23283 -26.0484 -0.346807 -4.66913 -0.346876 -4.98677 GPRESSAVG: 2611000 35.9058 0.88894 -4.53055 1.68205 -26.0804 -0.518242 -4.74631 -1.23991 -5.24802 TIMING: 2611000 CPU: 7160.43, 0.00258367/step Wall: 7160.43, 0.00258367/step, 1.71455 hours remaining, 210.343750 MB of memory in use. ENERGY: 2611000 615.6998 1777.2265 1715.0428 109.1764 -212040.3537 17812.1552 0.0000 0.0000 34433.9895 -155577.0635 298.6294 -190011.0530 -155479.5003 298.9764 -158.0171 -125.9653 560816.8434 1.6302 1.5258 PRESSURE: 2612000 -76.9194 -63.0127 116.522 -63.0131 -0.478808 -24.281 116.521 -24.2807 -76.4395 GPRESSURE: 2612000 0.347791 -69.8521 129.497 -12.2232 32.9411 -150.188 115.733 90.5263 -75.6612 PRESSAVG: 2612000 0.325187 11.9327 18.9761 11.9327 39.0015 -4.26567 18.9761 -4.26565 -20.1542 GPRESSAVG: 2612000 0.361929 12.1962 18.7928 11.6569 39.0198 -4.11824 18.949 -3.98153 -20.0778 TIMING: 2612000 CPU: 7163, 0.00256785/step Wall: 7163, 0.00256785/step, 1.70334 hours remaining, 210.343750 MB of memory in use. ENERGY: 2612000 553.5463 1773.2351 1735.7807 98.1162 -212400.1548 18248.2517 0.0000 0.0000 34301.8253 -155689.3995 297.4832 -189991.2248 -155587.2596 298.1456 -51.2792 -14.1241 561197.5790 6.3909 6.4347 LDB: ============= START OF LOAD BALANCING ============== 7167.03 LDB: ============== END OF LOAD BALANCING =============== 7167.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7167.03 LDB: ============= START OF LOAD BALANCING ============== 7167.29 LDB: Largest compute 5843 load 0.021457 is 18.0% of average load 0.119126 LDB: Average compute 0.001338 is 1.1% of average load 0.119126 LDB: TIME 7167.29 LOAD: AVG 0.119126 MAX 0.171219 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.949 MB LDB: TIME 7167.29 LOAD: AVG 0.119126 MAX 0.171219 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: TIME 7167.29 LOAD: AVG 0.119126 MAX 0.171219 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7167.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7167.3 PRESSURE: 2613000 -251.563 3.59503 -111.105 3.59519 -93.1728 119.896 -111.105 119.897 -3.51409 GPRESSURE: 2613000 -218.147 66.2236 -214.036 35.2707 -80.452 120.223 -28.9269 84.7524 36.8861 PRESSAVG: 2613000 -15.6715 9.66586 -6.8112 9.66586 65.8217 12.8386 -6.81119 12.8386 -31.6131 GPRESSAVG: 2613000 -15.7093 9.06684 -6.72048 9.63418 65.8266 12.8524 -6.83948 12.557 -31.5221 TIMING: 2613000 CPU: 7165.59, 0.00258627/step Wall: 7165.59, 0.00258627/step, 1.71484 hours remaining, 209.636719 MB of memory in use. ENERGY: 2613000 635.0491 1799.0125 1735.8112 102.7885 -212631.0728 18098.2551 0.0000 0.0000 34497.3859 -155762.7705 299.1792 -190260.1564 -155672.9313 298.6466 -116.0834 -87.2377 560527.5571 6.1790 6.1984 PRESSURE: 2614000 134.414 -73.7212 -0.421178 -73.7228 -356.487 -119.27 -0.420416 -119.272 -214.419 GPRESSURE: 2614000 129.298 -31.4125 -40.4468 -120.701 -295.081 -190.301 -19.3867 -36.8971 -168.28 PRESSAVG: 2614000 -8.58022 32.393 -19.3094 32.393 22.4789 -6.75969 -19.3094 -6.75968 -8.11583 GPRESSAVG: 2614000 -8.55883 32.5152 -19.8218 32.4107 22.5343 -6.93793 -19.075 -6.44251 -8.01142 TIMING: 2614000 CPU: 7168.16, 0.00257156/step Wall: 7168.16, 0.00257156/step, 1.70437 hours remaining, 209.707031 MB of memory in use. ENERGY: 2614000 594.7826 1727.1047 1723.7529 98.8389 -212213.0135 18025.0596 0.0000 0.0000 34160.0015 -155883.4733 296.2532 -190043.4747 -155782.8028 297.8598 -145.4974 -111.3544 562638.3583 1.9276 1.9880 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2615000 WRITING COORDINATES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2615000 121.993 -106.122 -25.4206 -106.122 -35.1155 18.0319 -25.4214 18.0305 88.3747 GPRESSURE: 2615000 187.795 -43.092 -40.321 -74.6378 11.2141 -1.18239 -37.2062 38.7039 66.4452 PRESSAVG: 2615000 -11.4689 -15.4522 12.5844 -15.4522 -6.57459 -28.2054 12.5843 -28.2054 30.0406 GPRESSAVG: 2615000 -11.1412 -15.4543 13.4996 -15.5423 -6.603 -28.4953 12.8702 -28.3078 29.8429 TIMING: 2615000 CPU: 7170.82, 0.00266683/step Wall: 7170.82, 0.00266683/step, 1.76677 hours remaining, 209.707031 MB of memory in use. ENERGY: 2615000 610.2757 1747.5427 1747.5029 100.2984 -212266.8312 18372.2596 0.0000 0.0000 34354.1166 -155334.8352 297.9367 -189688.9518 -155239.3175 298.9165 58.4175 88.4849 562750.1511 3.9991 4.0329 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2615000 PRESSURE: 2616000 -7.38464 -86.8005 69.6239 -86.8018 -87.9873 59.9645 69.6242 59.9646 -75.0517 GPRESSURE: 2616000 -6.92526 -128.726 135.674 -90.3685 -37.4307 49.9242 37.5822 71.0039 -25.7854 PRESSAVG: 2616000 -12.6578 41.2366 -18.2077 41.2367 7.57337 -14.8091 -18.2078 -14.8091 -11.2624 GPRESSAVG: 2616000 -12.7159 41.2907 -18.8947 40.7555 8.06096 -14.4842 -18.4022 -14.9919 -11.7304 TIMING: 2616000 CPU: 7173.41, 0.00258954/step Wall: 7173.41, 0.00258954/step, 1.71485 hours remaining, 209.707031 MB of memory in use. ENERGY: 2616000 584.0054 1776.1143 1720.9664 112.2601 -211811.4735 18010.9312 0.0000 0.0000 34283.0512 -155324.1450 297.3204 -189607.1961 -155225.1487 299.4216 -56.8079 -23.3804 562493.9833 -5.4489 -5.4618 LDB: ============= START OF LOAD BALANCING ============== 7177.44 LDB: ============== END OF LOAD BALANCING =============== 7177.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7177.44 LDB: ============= START OF LOAD BALANCING ============== 7177.7 LDB: Largest compute 5843 load 0.021662 is 18.2% of average load 0.119182 LDB: Average compute 0.001340 is 1.1% of average load 0.119182 LDB: TIME 7177.71 LOAD: AVG 0.119182 MAX 0.171593 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 7177.71 LOAD: AVG 0.119182 MAX 0.171593 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: TIME 7177.71 LOAD: AVG 0.119182 MAX 0.171593 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7177.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7177.71 PRESSURE: 2617000 101.541 96.6712 -7.0062 96.6711 -21.4825 -5.5895 -7.00703 -5.59012 177.175 GPRESSURE: 2617000 82.9429 46.9073 -13.9996 64.865 56.3662 36.7743 -81.5767 -1.01986 222.945 PRESSAVG: 2617000 9.48766 -5.8883 5.71368 -5.88832 10.8721 25.1264 5.71369 25.1264 -19.7108 GPRESSAVG: 2617000 9.43654 -5.94346 5.62581 -5.63813 10.5161 24.9906 5.27655 25.0671 -19.4394 TIMING: 2617000 CPU: 7176, 0.00258956/step Wall: 7176, 0.00258956/step, 1.71415 hours remaining, 208.664062 MB of memory in use. ENERGY: 2617000 613.0562 1856.1944 1710.5299 97.9636 -212429.5087 18474.2880 0.0000 0.0000 34331.4813 -155345.9953 297.7404 -189677.4766 -155252.8178 299.0646 85.7446 120.7515 561901.8701 0.2163 0.1711 PRESSURE: 2618000 -7.54409 37.3231 126.673 37.3232 -16.0567 -7.78255 126.673 -7.78198 -60.1946 GPRESSURE: 2618000 -49.2217 68.908 213.861 34.7635 73.9821 13.5232 46.0781 19.3252 -2.89344 PRESSAVG: 2618000 18.4007 23.1991 -6.67885 23.1991 -22.7933 22.7016 -6.67884 22.7015 -14.6214 GPRESSAVG: 2618000 18.4188 22.932 -6.21985 23.3274 -22.8394 22.8293 -6.86415 22.993 -14.496 TIMING: 2618000 CPU: 7178.58, 0.00257572/step Wall: 7178.58, 0.00257572/step, 1.70427 hours remaining, 208.867188 MB of memory in use. ENERGY: 2618000 612.1948 1782.3135 1768.7961 101.3527 -212586.9377 18344.2940 0.0000 0.0000 34622.0506 -155355.9361 300.2604 -189977.9867 -155265.2231 299.1426 -27.9318 7.2890 561310.0958 -6.3380 -6.3056 PRESSURE: 2619000 -69.1487 110.372 10.46 110.372 133.585 127.864 10.4608 127.863 -21.1199 GPRESSURE: 2619000 -41.3521 36.6163 -68.0839 133.079 170.082 161.213 30.3324 110.692 18.7957 PRESSAVG: 2619000 -30.5572 -24.3082 -0.315148 -24.3082 44.123 1.77875 -0.315124 1.77878 -3.35525 GPRESSAVG: 2619000 -30.8373 -24.0943 -0.589204 -24.4802 44.4677 2.07622 -0.609574 0.986395 -3.39944 TIMING: 2619000 CPU: 7181.15, 0.00257384/step Wall: 7181.15, 0.00257384/step, 1.70231 hours remaining, 208.867188 MB of memory in use. ENERGY: 2619000 627.7496 1795.8160 1731.7397 100.7657 -212028.2839 18257.5678 0.0000 0.0000 34366.3580 -155148.2870 298.0429 -189514.6450 -155053.3502 299.5539 14.4388 49.1752 562157.3538 3.4035 3.4103 WRITING VELOCITIES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2620000 WRITING COORDINATES TO RESTART FILE AT STEP 2620000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2620000 -94.1545 -53.1002 46.1483 -53.0999 182.935 19.412 46.1487 19.4116 70.7259 GPRESSURE: 2620000 -32.8384 15.3743 133.732 -115.224 181.99 31.537 -50.7304 31.0658 114.508 PRESSAVG: 2620000 11.4444 -44.4454 18.2263 -44.4454 38.5672 1.01519 18.2263 1.0152 -42.7696 GPRESSAVG: 2620000 11.6881 -44.5705 18.2466 -44.9158 38.2879 1.0946 18.6595 1.33762 -42.7509 TIMING: 2620000 CPU: 7183.77, 0.00261384/step Wall: 7183.77, 0.00261384/step, 1.72804 hours remaining, 208.867188 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: 2620000 629.8765 1794.0269 1735.5661 101.9829 -212645.3658 18411.6281 0.0000 0.0000 34470.3857 -155501.8997 298.9451 -189972.2853 -155418.6234 299.5373 53.1688 87.8867 560196.2801 2.4140 2.4084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2620000 LDB: ============= START OF LOAD BALANCING ============== 7187.8 LDB: ============== END OF LOAD BALANCING =============== 7187.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7187.8 LDB: ============= START OF LOAD BALANCING ============== 7188.05 LDB: Largest compute 5843 load 0.020599 is 17.3% of average load 0.119065 LDB: Average compute 0.001341 is 1.1% of average load 0.119065 LDB: TIME 7188.06 LOAD: AVG 0.119065 MAX 0.168486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 7188.06 LOAD: AVG 0.119065 MAX 0.168486 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 7188.06 LOAD: AVG 0.119065 MAX 0.168486 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: ============== END OF LOAD BALANCING =============== 7188.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7188.06 PRESSURE: 2621000 97.3334 -107.583 109.01 -107.583 -187.498 -139.636 109.01 -139.635 -273.238 GPRESSURE: 2621000 110.562 -131.632 132.236 -79.7214 -164.482 -131.021 102.662 -172.42 -216.145 PRESSAVG: 2621000 -12.5185 -9.36928 18.4222 -9.36932 0.00252012 1.26206 18.4223 1.26206 19.1776 GPRESSAVG: 2621000 -12.5627 -9.41949 18.1473 -8.82498 -0.0230023 1.45552 18.3236 1.27166 19.103 TIMING: 2621000 CPU: 7186.36, 0.00259303/step Wall: 7186.36, 0.00259303/step, 1.71356 hours remaining, 209.687500 MB of memory in use. ENERGY: 2621000 594.2472 1840.0539 1712.9470 99.8264 -211930.2329 17932.8674 0.0000 0.0000 34589.1015 -155161.1895 299.9746 -189750.2910 -155071.7206 299.7827 -121.1344 -90.0218 563702.3767 2.2206 2.1724 PRESSURE: 2622000 60.0515 65.6947 87.888 65.6942 88.9036 140.964 87.8869 140.964 13.7461 GPRESSURE: 2622000 91.7623 53.2563 87.8123 112.425 170.438 110.683 62.5087 78.5261 -8.72898 PRESSAVG: 2622000 16.7936 -5.27631 3.70394 -5.27629 13.9199 -12.9087 3.70395 -12.9087 -33.6613 GPRESSAVG: 2622000 16.5358 -5.23967 3.79684 -5.46762 14.0263 -12.8657 3.96231 -12.9403 -33.5606 TIMING: 2622000 CPU: 7188.94, 0.00257759/step Wall: 7188.94, 0.00257759/step, 1.70264 hours remaining, 209.890625 MB of memory in use. ENERGY: 2622000 565.8090 1782.3425 1711.4063 112.3412 -211706.4220 18276.6378 0.0000 0.0000 34395.9375 -154861.9478 298.2994 -189257.8853 -154776.0509 300.4093 54.2337 84.4905 563438.5522 -0.9826 -0.9995 PRESSURE: 2623000 12.4715 232.091 -80.2505 232.091 -0.973691 1.15671 -80.2495 1.15685 -258.747 GPRESSURE: 2623000 18.8197 218.872 -6.94976 198.276 -16.6621 60.9202 -24.3162 -26.9822 -143.263 PRESSAVG: 2623000 6.99212 24.8086 24.1267 24.8086 -12.5867 -9.58686 24.1267 -9.58687 28.5143 GPRESSAVG: 2623000 7.2045 25.0543 24.4761 24.8203 -12.5361 -9.82802 24.273 -9.13475 28.3818 TIMING: 2623000 CPU: 7191.5, 0.00256426/step Wall: 7191.5, 0.00256426/step, 1.69312 hours remaining, 209.890625 MB of memory in use. ENERGY: 2623000 598.3453 1830.6129 1742.0014 125.7204 -212216.1670 18174.3963 0.0000 0.0000 34669.9068 -155075.1838 300.6754 -189745.0906 -154972.8233 300.1735 -82.4164 -47.0353 561785.2882 7.6399 7.6834 PRESSURE: 2624000 -130.971 -104.553 -12.2793 -104.552 190.894 -84.9097 -12.28 -84.9101 -14.6146 GPRESSURE: 2624000 -143.221 -198.585 -88.9023 -71.118 269.243 -158.556 94.1843 -72.2807 20.0145 PRESSAVG: 2624000 16.3811 0.557895 12.9882 0.557912 14.0093 -9.90566 12.9882 -9.90561 -4.91334 GPRESSAVG: 2624000 16.198 0.409787 12.9898 0.61307 13.892 -9.98155 12.7958 -10.7186 -4.94243 TIMING: 2624000 CPU: 7194.08, 0.00257668/step Wall: 7194.08, 0.00257668/step, 1.70061 hours remaining, 209.890625 MB of memory in use. ENERGY: 2624000 621.3741 1805.6295 1723.3435 105.5319 -212807.0883 18571.4549 0.0000 0.0000 34812.1664 -155167.5881 301.9092 -189979.7545 -155071.5384 300.0243 15.1028 48.6789 561147.2436 8.4924 8.3825 LDB: ============= START OF LOAD BALANCING ============== 7198.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7198.1 LDB: =============== DONE WITH MIGRATION ================ 7198.1 LDB: ============= START OF LOAD BALANCING ============== 7198.36 LDB: Largest compute 5843 load 0.020396 is 17.1% of average load 0.119001 LDB: Average compute 0.001341 is 1.1% of average load 0.119001 LDB: TIME 7198.36 LOAD: AVG 0.119001 MAX 0.167306 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.777 MB LDB: TIME 7198.36 LOAD: AVG 0.119001 MAX 0.167306 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: TIME 7198.36 LOAD: AVG 0.119001 MAX 0.167306 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.848 MB LDB: ============== END OF LOAD BALANCING =============== 7198.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7198.37 PRESSURE: 2625000 235.796 28.0583 -22.2598 28.0594 -13.386 -34.3925 -22.2609 -34.3918 50.6177 GPRESSURE: 2625000 265.22 -37.4008 -45.8342 93.2026 31.0921 33.9203 45.2025 -166.393 81.6621 PRESSAVG: 2625000 -5.65013 19.9893 -18.1361 19.9893 11.6039 -18.8014 -18.1362 -18.8015 -9.08156 GPRESSAVG: 2625000 -5.69532 19.5359 -18.1153 20.4365 11.744 -19.1848 -18.0132 -18.1603 -8.78624 TIMING: 2625000 CPU: 7196.66, 0.00257863/step Wall: 7196.66, 0.00257863/step, 1.70118 hours remaining, 208.144531 MB of memory in use. ENERGY: 2625000 579.4362 1783.7063 1723.1748 107.7156 -212075.5073 18306.1464 0.0000 0.0000 34309.7329 -155265.5951 297.5518 -189575.3280 -155178.7199 299.9816 91.0092 125.9915 560146.1211 -1.0426 -0.9125 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2625000 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: 2626000 -253.376 78.4735 -129.505 78.4723 -214.035 114.261 -129.504 114.262 -150.051 GPRESSURE: 2626000 -232.624 115.126 -53.4587 68.458 -199.389 41.3499 -154.808 -11.4356 -94.7657 PRESSAVG: 2626000 -9.02461 -24.8047 -4.99525 -24.8047 -1.26114 -9.54027 -4.99521 -9.54024 23.0732 GPRESSAVG: 2626000 -8.85849 -24.5857 -4.8623 -25.1205 -1.26075 -9.15851 -5.02264 -9.6642 23.1381 TIMING: 2626000 CPU: 7199.24, 0.00258097/step Wall: 7199.24, 0.00258097/step, 1.70201 hours remaining, 208.472656 MB of memory in use. ENERGY: 2626000 582.5124 1789.7600 1724.3093 104.8932 -211574.8386 17820.3634 0.0000 0.0000 34616.6720 -154936.3284 300.2137 -189553.0004 -154830.8488 299.9570 -205.8206 -175.5926 562563.9401 4.2625 4.3396 PRESSURE: 2627000 127.286 -103.715 48.8181 -103.716 45.7537 -142.744 48.8187 -142.744 -258.321 GPRESSURE: 2627000 158.024 -97.4777 28.6859 -76.0493 97.8914 -84.8377 82.7999 -131.224 -240.373 PRESSAVG: 2627000 13.4624 13.0249 17.7939 13.0249 7.39691 -25.2293 17.7939 -25.2293 4.11976 GPRESSAVG: 2627000 13.4013 13.1284 17.8939 12.7005 7.65298 -25.4499 17.4134 -25.341 4.27199 TIMING: 2627000 CPU: 7201.81, 0.00256792/step Wall: 7201.81, 0.00256792/step, 1.69269 hours remaining, 208.472656 MB of memory in use. ENERGY: 2627000 574.2806 1782.4930 1736.5985 97.8293 -212192.3311 18120.0918 0.0000 0.0000 34597.2793 -155283.7587 300.0455 -189881.0379 -155201.4761 299.8973 -28.4271 5.1808 561387.8735 8.3263 8.4421 PRESSURE: 2628000 -305.43 29.2967 5.89699 29.2973 -84.826 -0.696524 5.89697 -0.694454 -239.246 GPRESSURE: 2628000 -309.856 -11.6408 -0.787007 51.1843 -3.53249 27.7073 -80.8284 -25.2103 -216.514 PRESSAVG: 2628000 -31.3605 -21.848 40.1312 -21.848 40.5725 -26.8858 40.1312 -26.8858 6.80672 GPRESSAVG: 2628000 -30.9918 -21.6728 40.2762 -21.9489 40.5337 -26.8142 40.0345 -26.5235 6.66564 TIMING: 2628000 CPU: 7204.37, 0.00256786/step Wall: 7204.37, 0.00256786/step, 1.69193 hours remaining, 208.472656 MB of memory in use. ENERGY: 2628000 621.3617 1765.9273 1730.4503 92.3983 -211988.0939 17902.1878 0.0000 0.0000 34651.7132 -155224.0554 300.5176 -189875.7686 -155131.7106 299.8235 -209.8339 -176.6340 561952.5319 5.3396 5.4025 LDB: ============= START OF LOAD BALANCING ============== 7208.4 LDB: ============== END OF LOAD BALANCING =============== 7208.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7208.4 LDB: ============= START OF LOAD BALANCING ============== 7208.66 LDB: Largest compute 5844 load 0.020825 is 17.5% of average load 0.119085 LDB: Average compute 0.001343 is 1.1% of average load 0.119085 LDB: TIME 7208.66 LOAD: AVG 0.119085 MAX 0.169367 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.406 MB LDB: TIME 7208.66 LOAD: AVG 0.119085 MAX 0.169367 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 7208.66 LOAD: AVG 0.119085 MAX 0.169367 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7208.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7208.67 PRESSURE: 2629000 -259.274 -12.6789 77.1282 -12.679 -276.049 0.0119639 77.1271 0.0127833 -119.457 GPRESSURE: 2629000 -232.069 -4.52304 158.705 14.4869 -239.246 -51.6777 52.9752 -59.5819 -87.8594 PRESSAVG: 2629000 -37.6886 0.322173 0.057457 0.322173 24.1683 11.4637 0.0574342 11.4636 3.93918 GPRESSAVG: 2629000 -37.8891 0.183008 -0.158345 0.324782 24.5203 11.1109 0.263882 11.5418 3.76381 TIMING: 2629000 CPU: 7206.95, 0.00258032/step Wall: 7206.95, 0.00258032/step, 1.69943 hours remaining, 207.835938 MB of memory in use. ENERGY: 2629000 608.2601 1832.5040 1746.7250 105.3642 -212343.7652 18025.4392 0.0000 0.0000 34436.4672 -155589.0055 298.6509 -190025.4727 -155489.3869 298.5704 -218.2600 -186.3916 562193.1012 -3.1937 -3.2017 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: 2630000 -227.039 -190.714 128.862 -190.713 -64.5967 -0.568868 128.861 -0.568556 -106.644 GPRESSURE: 2630000 -205.806 -236.341 82.8198 -139.584 -58.3781 27.2933 91.3154 37.3816 -31.9596 PRESSAVG: 2630000 -9.6521 -30.9457 -3.29674 -30.9458 -10.9232 13.722 -3.29675 13.7219 14.7058 GPRESSAVG: 2630000 -9.49847 -31.057 -2.99129 -31.1014 -11.1499 13.7823 -3.33593 13.3948 14.8676 TIMING: 2630000 CPU: 7209.62, 0.00266691/step Wall: 7209.62, 0.00266691/step, 1.75572 hours remaining, 207.835938 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: 2630000 586.2247 1779.7401 1762.8567 102.4148 -212426.4624 18117.0088 0.0000 0.0000 34588.4659 -155489.7514 299.9691 -190078.2173 -155392.4868 298.9573 -132.7597 -98.7147 562509.7852 -1.9565 -1.9269 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2630000 PRESSURE: 2631000 131.993 -119.603 -42.987 -119.603 182.005 0.552795 -42.9859 0.551793 260.26 GPRESSURE: 2631000 163.299 -154.541 -23.745 -66.8625 211.275 -79.7878 16.9214 36.9974 293.145 PRESSAVG: 2631000 5.60197 -11.9835 -18.0065 -11.9835 -19.0833 5.70099 -18.0065 5.701 16.514 GPRESSAVG: 2631000 5.60883 -11.8534 -18.512 -11.8105 -19.0912 5.5174 -17.5289 6.00026 16.3845 TIMING: 2631000 CPU: 7212.19, 0.00257372/step Wall: 7212.19, 0.00257372/step, 1.69365 hours remaining, 207.835938 MB of memory in use. ENERGY: 2631000 585.1535 1852.7362 1726.1008 107.3248 -212564.1268 18513.0389 0.0000 0.0000 34424.9258 -155354.8469 298.5508 -189779.7727 -155259.3335 299.3604 191.4193 222.5732 560190.5369 1.0109 0.9674 PRESSURE: 2632000 50.3059 -128.478 19.3857 -128.478 205.912 74.2338 19.3858 74.2351 59.4305 GPRESSURE: 2632000 61.8402 -156.597 -36.0949 -108.023 273.466 77.4025 71.4035 79.5382 84.5615 PRESSAVG: 2632000 9.05566 -27.829 -6.89658 -27.829 61.0447 8.9503 -6.89661 8.95027 -33.8195 GPRESSAVG: 2632000 9.16329 -27.8707 -7.12504 -27.9754 61.0628 9.28347 -6.82919 8.48195 -33.9234 TIMING: 2632000 CPU: 7214.76, 0.00256266/step Wall: 7214.76, 0.00256266/step, 1.68566 hours remaining, 207.835938 MB of memory in use. ENERGY: 2632000 614.6501 1773.6034 1762.7550 104.1877 -212515.1784 18264.8788 0.0000 0.0000 34282.6531 -155712.4504 297.3169 -189995.1035 -155625.6788 298.8278 105.2161 139.9561 560065.6348 12.0936 12.1009 LDB: ============= START OF LOAD BALANCING ============== 7218.78 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7218.78 LDB: =============== DONE WITH MIGRATION ================ 7218.78 LDB: ============= START OF LOAD BALANCING ============== 7219.04 LDB: Largest compute 5844 load 0.021556 is 18.1% of average load 0.118979 LDB: Average compute 0.001347 is 1.1% of average load 0.118979 LDB: TIME 7219.04 LOAD: AVG 0.118979 MAX 0.172574 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 7219.04 LOAD: AVG 0.118979 MAX 0.172574 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 7219.04 LOAD: AVG 0.118979 MAX 0.172574 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7219.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7219.05 PRESSURE: 2633000 178.139 76.4141 18.6655 76.4138 41.1368 129.064 18.666 129.063 33.6953 GPRESSURE: 2633000 225.031 27.0967 -24.2877 110.994 90.6615 81.7412 8.66366 153.456 45.7611 PRESSAVG: 2633000 -12.6102 11.5677 3.66857 11.5677 39.2593 2.11493 3.66855 2.11494 -28.6727 GPRESSAVG: 2633000 -12.46 11.4536 4.02576 11.5071 39.1291 1.6357 3.71166 2.61521 -28.7989 TIMING: 2633000 CPU: 7217.34, 0.00258066/step Wall: 7217.34, 0.00258066/step, 1.69678 hours remaining, 209.117188 MB of memory in use. ENERGY: 2633000 593.6733 1756.8550 1725.8688 110.2249 -212415.2251 18419.7067 0.0000 0.0000 34649.8998 -155158.9966 300.5019 -189808.8964 -155062.2795 299.1520 84.3237 120.4846 562482.2541 -0.6745 -0.7099 PRESSURE: 2634000 -240.925 47.28 41.2306 47.28 -136.932 113.415 41.2315 113.416 -88.5751 GPRESSURE: 2634000 -180.299 105.886 37.4363 -4.22575 -86.3847 86.1614 88.8863 134.252 -103.58 PRESSAVG: 2634000 10.7181 -37.1355 3.4853 -37.1355 0.562665 16.1475 3.4853 16.1475 -6.6136 GPRESSAVG: 2634000 10.446 -36.8604 3.26086 -36.8013 0.562644 16.2602 3.55292 16.1178 -6.68938 TIMING: 2634000 CPU: 7219.9, 0.00256229/step Wall: 7219.9, 0.00256229/step, 1.68399 hours remaining, 209.117188 MB of memory in use. ENERGY: 2634000 606.0312 1796.5359 1744.7412 109.9489 -212223.6819 18085.6641 0.0000 0.0000 34489.6389 -155391.1217 299.1120 -189880.7606 -155291.2201 299.3743 -155.4776 -123.4211 562610.2433 1.5557 1.4398 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 -11.7624 11.0259 14.1045 11.0256 -277.588 -37.074 14.1034 -37.0727 136.235 GPRESSURE: 2635000 15.5862 -6.79185 -7.39806 -3.80446 -219.238 61.8933 -17.2872 -42.3166 159.621 PRESSAVG: 2635000 -12.9555 -14.4853 -17.119 -14.4853 -5.75825 -22.7772 -17.119 -22.7772 2.19794 GPRESSAVG: 2635000 -12.8255 -14.7173 -17.0974 -14.5765 -5.8018 -22.4774 -17.0302 -23.1264 2.20954 TIMING: 2635000 CPU: 7222.5, 0.00259697/step Wall: 7222.5, 0.00259697/step, 1.70607 hours remaining, 209.242188 MB of memory in use. ENERGY: 2635000 592.1537 1810.0589 1733.9735 102.9756 -212170.6668 18093.9335 0.0000 0.0000 34601.8285 -155235.7432 300.0850 -189837.5716 -155144.5017 299.4056 -51.0384 -14.6771 561690.9941 -5.5053 -5.4726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2635000 PRESSURE: 2636000 -317.142 87.1499 -111.311 87.1483 16.374 17.7058 -111.311 17.7048 3.19045 GPRESSURE: 2636000 -315.935 176.788 -140.358 28.4794 100.537 35.149 -92.8907 24.7153 15.0514 PRESSAVG: 2636000 3.56215 12.3276 -31.8305 12.3276 -11.0064 5.837 -31.8305 5.83699 23.0259 GPRESSAVG: 2636000 3.53629 12.3411 -31.9682 11.8033 -11.0654 5.50691 -32.0691 6.03656 23.1837 TIMING: 2636000 CPU: 7225.06, 0.00256544/step Wall: 7225.06, 0.00256544/step, 1.68464 hours remaining, 209.242188 MB of memory in use. ENERGY: 2636000 592.1691 1726.6922 1735.3164 88.0584 -212003.1501 18154.8169 0.0000 0.0000 34380.2786 -155325.8185 298.1636 -189706.0971 -155235.6064 299.4726 -99.1925 -66.7821 561863.5783 5.1939 5.2182 LDB: ============= START OF LOAD BALANCING ============== 7229.09 LDB: ============== END OF LOAD BALANCING =============== 7229.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7229.09 LDB: ============= START OF LOAD BALANCING ============== 7229.35 LDB: Largest compute 5843 load 0.021482 is 18.1% of average load 0.119002 LDB: Average compute 0.001343 is 1.1% of average load 0.119002 LDB: TIME 7229.35 LOAD: AVG 0.119002 MAX 0.166108 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.637 MB LDB: TIME 7229.35 LOAD: AVG 0.119002 MAX 0.166108 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: TIME 7229.35 LOAD: AVG 0.119002 MAX 0.166108 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7229.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7229.36 PRESSURE: 2637000 170.652 184.384 169.726 184.384 83.1745 122.866 169.727 122.867 239.737 GPRESSURE: 2637000 214.629 209.01 181.639 145.97 134.94 208.561 176.238 147.625 256.723 PRESSAVG: 2637000 12.2318 20.9968 -47.7496 20.9968 19.9569 -4.31176 -47.7496 -4.31174 -46.4329 GPRESSAVG: 2637000 12.3427 20.6695 -47.0818 21.6862 19.9156 -4.28945 -47.9865 -4.36126 -46.5743 TIMING: 2637000 CPU: 7227.64, 0.00258157/step Wall: 7227.64, 0.00258157/step, 1.69452 hours remaining, 208.410156 MB of memory in use. ENERGY: 2637000 540.5213 1725.7913 1712.8231 106.8616 -212646.6558 18646.7002 0.0000 0.0000 34450.2969 -155463.6615 298.7708 -189913.9584 -155365.3896 299.4093 164.5212 202.0976 560510.8575 -4.7481 -4.7720 PRESSURE: 2638000 -125.568 -60.6163 -34.2579 -60.6158 -88.0571 108.027 -34.2583 108.027 64.3043 GPRESSURE: 2638000 -76.6846 -2.22406 10.7909 -26.0887 -37.3514 58.399 -34.4059 155.656 57.6394 PRESSAVG: 2638000 -13.2528 -13.1666 15.5832 -13.1666 31.3691 -27.9029 15.5832 -27.9029 -0.868309 GPRESSAVG: 2638000 -13.5376 -13.1509 15.0415 -12.8512 31.3591 -27.909 15.7508 -27.9446 -0.753686 TIMING: 2638000 CPU: 7230.22, 0.0025737/step Wall: 7230.22, 0.0025737/step, 1.68863 hours remaining, 208.550781 MB of memory in use. ENERGY: 2638000 592.7546 1815.6627 1719.3023 108.2386 -212169.5761 18185.1463 0.0000 0.0000 34364.2951 -155384.1766 298.0250 -189748.4717 -155292.1906 298.9210 -49.7736 -18.7989 561892.1957 5.7493 5.6893 PRESSURE: 2639000 -53.6737 -8.66546 -93.2293 -8.66633 -191.452 -32.3817 -93.229 -32.382 -94.2905 GPRESSURE: 2639000 -2.23277 27.5208 -36.593 -35.6381 -166.72 -113.514 -63.3669 73.8078 -69.3043 PRESSAVG: 2639000 -12.4531 6.15769 2.55699 6.15766 3.1967 23.2876 2.55699 23.2876 1.06369 GPRESSAVG: 2639000 -12.5071 6.60937 2.23934 5.48024 3.49212 23.1192 2.52199 23.3588 0.852526 TIMING: 2639000 CPU: 7232.79, 0.00256936/step Wall: 7232.79, 0.00256936/step, 1.68507 hours remaining, 208.550781 MB of memory in use. ENERGY: 2639000 612.4058 1754.2348 1720.0807 113.1336 -212049.8988 18095.7485 0.0000 0.0000 34693.2489 -155061.0465 300.8778 -189754.2955 -154969.6302 300.0159 -113.1387 -79.4190 561850.3950 -2.7309 -2.7208 PRESSURE: 2640000 -9.19729 95.4844 -18.3503 95.4848 142.737 69.1659 -18.3513 69.1664 -122.364 GPRESSURE: 2640000 54.7183 53.7155 -10.0889 139.613 168.782 23.0054 14.623 31.135 -102.122 PRESSAVG: 2640000 -30.8682 -0.203526 -16.197 -0.203514 31.5869 16.3493 -16.1969 16.3492 6.03077 GPRESSAVG: 2640000 -30.8781 -0.235338 -16.0216 0.113094 31.4818 16.3909 -15.9932 16.2673 6.15306 TIMING: 2640000 CPU: 7235.35, 0.00256649/step Wall: 7235.35, 0.00256649/step, 1.68247 hours remaining, 208.550781 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: 2640000 587.3743 1785.1808 1750.5774 103.9461 -212118.0284 18024.7833 0.0000 0.0000 34408.9092 -155457.2573 298.4119 -189866.1665 -155371.2083 299.4384 3.7252 40.4596 559898.2228 2.2498 2.2522 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2640000 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 LDB: ============= START OF LOAD BALANCING ============== 7239.4 LDB: ============== END OF LOAD BALANCING =============== 7239.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7239.4 LDB: ============= START OF LOAD BALANCING ============== 7239.66 LDB: Largest compute 5843 load 0.021144 is 17.8% of average load 0.119102 LDB: Average compute 0.001337 is 1.1% of average load 0.119102 LDB: TIME 7239.67 LOAD: AVG 0.119102 MAX 0.170106 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 7239.67 LOAD: AVG 0.119102 MAX 0.170106 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 7239.67 LOAD: AVG 0.119102 MAX 0.170106 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: ============== END OF LOAD BALANCING =============== 7239.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 7239.67 Info: useSync: 0 useProxySync: 0 PRESSURE: 2641000 -133.067 136.542 -124.098 136.542 -313.489 -109.753 -124.097 -109.754 16.1771 GPRESSURE: 2641000 -109.648 174.771 -89.9819 96.7988 -262.728 -147.978 -197.032 -104.139 52.0016 PRESSAVG: 2641000 -5.67526 15.5067 -21.1144 15.5067 -20.2901 7.55195 -21.1144 7.55189 17.3797 GPRESSAVG: 2641000 -5.66345 15.651 -20.8171 15.2652 -20.3166 7.69425 -21.3375 7.47452 17.3024 TIMING: 2641000 CPU: 7237.96, 0.00260691/step Wall: 7237.96, 0.00260691/step, 1.70825 hours remaining, 210.398438 MB of memory in use. ENERGY: 2641000 605.8962 1777.7827 1730.2016 89.3922 -212076.8646 18077.6339 0.0000 0.0000 34764.0008 -155031.9571 301.4914 -189795.9579 -154936.4063 299.3351 -143.4599 -106.7917 563554.5053 -2.8619 -2.8926 PRESSURE: 2642000 77.2327 48.8879 67.8652 48.8887 4.39027 44.7959 67.8646 44.7965 -107.288 GPRESSURE: 2642000 105.325 -54.6209 47.5033 164.541 5.5048 -25.1294 84.2551 -7.25165 -31.0743 PRESSAVG: 2642000 20.947 27.4757 22.9307 27.4758 -37.8538 -28.9425 22.9308 -28.9425 8.92514 GPRESSAVG: 2642000 20.9731 27.1703 23.0342 28.1408 -38.0199 -29.3449 23.3042 -28.8026 8.97154 TIMING: 2642000 CPU: 7240.54, 0.00257465/step Wall: 7240.54, 0.00257465/step, 1.6864 hours remaining, 210.468750 MB of memory in use. ENERGY: 2642000 566.0714 1790.1457 1729.1661 103.0740 -212375.9294 18352.5157 0.0000 0.0000 34579.4161 -155255.5405 299.8906 -189834.9565 -155160.7245 300.2863 -8.5550 26.5852 562269.3703 -2.6605 -2.6918 PRESSURE: 2643000 -202.55 18.0533 -6.26377 18.0527 65.0175 44.6117 -6.26281 44.6116 -0.889706 GPRESSURE: 2643000 -167.381 -56.3633 74.2001 -33.2008 64.1068 97.2908 31.1752 64.1101 63.06 PRESSAVG: 2643000 10.0125 2.86437 -13.5565 2.86436 6.57357 30.3164 -13.5565 30.3164 11.0692 GPRESSAVG: 2643000 10.031 3.14274 -13.391 2.76087 6.44247 30.5678 -13.3071 29.8941 11.2371 TIMING: 2643000 CPU: 7243.1, 0.00256193/step Wall: 7243.1, 0.00256193/step, 1.67736 hours remaining, 210.468750 MB of memory in use. ENERGY: 2643000 626.7364 1822.6377 1704.9004 98.1568 -212147.5999 18052.1803 0.0000 0.0000 34403.0112 -155439.9771 298.3608 -189842.9884 -155344.0895 299.2119 -46.1407 -13.4047 561625.8043 9.2184 9.2369 PRESSURE: 2644000 5.89516 -20.1036 23.9857 -20.1034 129.929 -33.7879 23.9867 -33.7875 41.7682 GPRESSURE: 2644000 -50.1644 43.164 8.90474 3.82218 199.028 -9.7694 32.2388 -37.348 114.751 PRESSAVG: 2644000 -13.5126 -17.2044 0.539638 -17.2043 -19.519 3.11367 0.539687 3.11361 18.3142 GPRESSAVG: 2644000 -13.4154 -17.3113 0.202274 -17.3178 -19.4338 3.36554 0.742834 2.77934 18.2608 TIMING: 2644000 CPU: 7245.67, 0.00256809/step Wall: 7245.67, 0.00256809/step, 1.68067 hours remaining, 210.468750 MB of memory in use. ENERGY: 2644000 614.2599 1799.2658 1713.0964 102.7831 -212201.3720 18306.0655 0.0000 0.0000 34547.4490 -155118.4522 299.6134 -189665.9012 -155019.3016 299.6376 59.1976 87.8718 561836.9960 -4.9058 -4.8628 LDB: ============= START OF LOAD BALANCING ============== 7249.69 LDB: ============== END OF LOAD BALANCING =============== 7249.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7249.7 LDB: ============= START OF LOAD BALANCING ============== 7249.95 LDB: Largest compute 5844 load 0.021488 is 18.0% of average load 0.119069 LDB: Average compute 0.001344 is 1.1% of average load 0.119069 LDB: TIME 7249.96 LOAD: AVG 0.119069 MAX 0.16993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.176 MB LDB: TIME 7249.96 LOAD: AVG 0.119069 MAX 0.16993 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: TIME 7249.96 LOAD: AVG 0.119069 MAX 0.16993 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7249.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7249.96 PRESSURE: 2645000 -267.79 -35.4822 -68.9166 -35.4824 -70.1783 -27.831 -68.9169 -27.8311 91.0278 GPRESSURE: 2645000 -298.74 -87.7578 -40.0059 -51.0666 -49.5123 -82.7027 -86.697 114.74 196.275 PRESSAVG: 2645000 16.7421 18.9557 -5.93617 18.9557 38.0658 24.2708 -5.93621 24.2708 -24.6443 GPRESSAVG: 2645000 16.394 19.0429 -5.62785 19.0123 38.3097 23.871 -6.06662 25.2516 -24.5601 TIMING: 2645000 CPU: 7248.25, 0.00258914/step Wall: 7248.25, 0.00258914/step, 1.69373 hours remaining, 208.402344 MB of memory in use. ENERGY: 2645000 611.6559 1772.9284 1737.5805 110.5049 -212262.4588 18001.9213 0.0000 0.0000 34508.2983 -155519.5694 299.2739 -190027.8677 -155423.7182 299.5328 -82.3134 -50.6591 560259.9575 10.0545 10.0479 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 -87.7265 -42.0044 1.12027 -42.0038 -16.0563 39.885 1.12032 39.8856 -118.988 GPRESSURE: 2646000 -15.7778 -95.1873 3.63628 -53.986 -0.248969 71.4828 -23.5571 -46.6706 -109.278 PRESSAVG: 2646000 -25.321 -16.4412 -3.21576 -16.4412 -19.3948 -32.5154 -3.21572 -32.5154 33.7778 GPRESSAVG: 2646000 -25.3556 -16.6623 -3.60264 -16.5147 -19.4328 -32.7052 -2.98375 -32.4027 33.751 TIMING: 2646000 CPU: 7251.24, 0.0029838/step Wall: 7251.24, 0.0029838/step, 1.95107 hours remaining, 208.605469 MB of memory in use. ENERGY: 2646000 606.2222 1814.3209 1691.2027 105.5895 -212534.8160 18135.3960 0.0000 0.0000 34653.2745 -155528.8104 300.5312 -190182.0849 -155435.0586 299.3342 -74.2571 -41.7684 561615.4320 -3.6460 -3.6792 PRESSURE: 2647000 -247.574 158.959 53.935 158.959 -34.8163 3.94051 53.9353 3.93932 60.1075 GPRESSURE: 2647000 -203.553 191.986 25.0973 115.151 -51.2656 4.69709 61.9425 95.9401 140.189 PRESSAVG: 2647000 -13.8077 -8.78945 -10.8211 -8.78947 27.2091 4.43438 -10.8211 4.43434 -4.09049 GPRESSAVG: 2647000 -13.6916 -8.85636 -10.2793 -9.04654 27.2459 4.44077 -11.0926 4.29943 -4.11405 TIMING: 2647000 CPU: 7253.81, 0.0025711/step Wall: 7253.81, 0.0025711/step, 1.6805 hours remaining, 208.605469 MB of memory in use. ENERGY: 2647000 616.3762 1785.9899 1715.3537 107.7268 -212339.4952 18210.6609 0.0000 0.0000 34323.3686 -155580.0191 297.6701 -189903.3877 -155492.4209 298.5935 -74.0943 -38.2098 562398.6954 3.1036 3.1468 PRESSURE: 2648000 86.0684 -115.012 129.902 -115.011 -31.0852 16.9434 129.902 16.944 -27.4989 GPRESSURE: 2648000 130.547 -22.7779 100.407 -136.096 -28.2661 45.7249 142.051 -11.7769 41.7481 PRESSAVG: 2648000 -4.29567 11.4804 -1.18764 11.4803 21.717 -26.5499 -1.1877 -26.5499 -10.5869 GPRESSAVG: 2648000 -4.40066 11.4849 -1.78797 11.4626 21.8917 -26.2987 -1.05269 -26.3231 -10.4881 TIMING: 2648000 CPU: 7256.38, 0.0025662/step Wall: 7256.38, 0.0025662/step, 1.67658 hours remaining, 208.605469 MB of memory in use. ENERGY: 2648000 602.1035 1816.7393 1711.6271 93.7428 -212515.9909 18219.9978 0.0000 0.0000 34436.0256 -155635.7548 298.6471 -190071.7804 -155547.4171 298.4823 9.1614 48.0097 560887.5875 2.2781 2.3343 LDB: ============= START OF LOAD BALANCING ============== 7260.4 LDB: ============== END OF LOAD BALANCING =============== 7260.4 LDB: =============== DONE WITH MIGRATION ================ 7260.4 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7260.66 LDB: Largest compute 5843 load 0.021019 is 17.7% of average load 0.119045 LDB: Average compute 0.001337 is 1.1% of average load 0.119045 LDB: TIME 7260.67 LOAD: AVG 0.119045 MAX 0.166567 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.633 MB LDB: TIME 7260.67 LOAD: AVG 0.119045 MAX 0.166567 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: TIME 7260.67 LOAD: AVG 0.119045 MAX 0.166567 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7260.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7260.67 PRESSURE: 2649000 -89.002 -52.3983 -179.237 -52.3978 -51.389 36.8127 -179.237 36.8107 247.313 GPRESSURE: 2649000 -65.5087 -92.8363 -225.145 -71.7568 -3.92183 36.8945 -165.161 8.15826 264.261 PRESSAVG: 2649000 -11.5412 -16.4164 1.38971 -16.4163 -1.98765 31.1219 1.38969 31.1219 4.32265 GPRESSAVG: 2649000 -11.5606 -16.2083 2.02338 -16.539 -1.89109 30.9616 1.18702 31.1591 4.33264 TIMING: 2649000 CPU: 7258.96, 0.00258204/step Wall: 7258.96, 0.00258204/step, 1.68622 hours remaining, 209.117188 MB of memory in use. ENERGY: 2649000 602.1611 1788.9893 1737.3587 101.2474 -212693.0038 18376.0429 0.0000 0.0000 34440.8195 -155646.3850 298.6886 -190087.2045 -155547.0949 298.2635 35.6408 64.9434 562494.5103 -3.0687 -3.0397 PRESSURE: 2650000 68.1831 -51.2247 -92.1765 -51.226 -35.1982 43.2972 -92.1758 43.2966 -160.912 GPRESSURE: 2650000 91.3223 -27.6888 -114.932 -92.9812 -37.2364 70.3563 -107.551 21.2484 -74.5758 PRESSAVG: 2650000 -37.679 -14.3218 -8.8494 -14.3218 21.125 -11.4196 -8.8494 -11.4196 1.37274 GPRESSAVG: 2650000 -37.5948 -15.1275 -9.11883 -13.9663 21.2158 -11.3639 -8.72734 -11.6638 1.04984 TIMING: 2650000 CPU: 7261.53, 0.00257707/step Wall: 7261.53, 0.00257707/step, 1.68225 hours remaining, 209.117188 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: 2650000 632.6009 1791.6224 1732.2817 101.4927 -212343.7790 18347.5386 0.0000 0.0000 34530.5480 -155207.6947 299.4668 -189738.2426 -155107.1299 299.0237 -42.6424 -6.8300 562779.9073 -5.0604 -5.1097 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2650000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2650000 WRITING COORDINATES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2650000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2651000 -187.339 -91.7072 70.7301 -91.7075 1.31016 3.96573 70.7293 3.96609 -42.5261 GPRESSURE: 2651000 -154.741 -55.9312 66.0628 -94.1067 71.6936 -4.73526 7.92736 -13.231 -51.7587 PRESSAVG: 2651000 -12.4339 16.1346 4.25913 16.1345 6.6156 -6.20478 4.25918 -6.20477 1.19797 GPRESSAVG: 2651000 -12.241 16.2871 4.39205 16.0361 6.51475 -5.86725 3.7194 -6.11895 1.06475 TIMING: 2651000 CPU: 7264.14, 0.00260721/step Wall: 7264.14, 0.00260721/step, 1.70121 hours remaining, 209.242188 MB of memory in use. ENERGY: 2651000 600.4141 1815.7439 1735.5011 92.8282 -212568.0023 18221.2852 0.0000 0.0000 34712.3730 -155389.8567 301.0437 -190102.2296 -155286.4690 299.6107 -76.1850 -44.9355 561511.0019 -1.5401 -1.5538 PRESSURE: 2652000 12.2189 93.4843 -75.0365 93.4856 208.188 -7.92115 -75.0357 -7.9221 14.683 GPRESSURE: 2652000 16.1912 107.998 -43.8525 27.2527 217.783 -58.8109 -88.538 -10.741 100.016 PRESSAVG: 2652000 -19.7881 3.35542 -11.9932 3.35544 2.31738 16.3307 -11.9932 16.3307 25.87 GPRESSAVG: 2652000 -19.8961 3.16033 -11.995 2.96352 2.2238 16.3953 -11.7383 16.0477 26.3973 TIMING: 2652000 CPU: 7266.71, 0.00256649/step Wall: 7266.71, 0.00256649/step, 1.67392 hours remaining, 209.242188 MB of memory in use. ENERGY: 2652000 570.4154 1790.7008 1735.3326 113.3194 -212547.2746 18373.9680 0.0000 0.0000 34345.9509 -155617.5875 297.8659 -189963.5384 -155519.3881 298.6956 78.3634 111.3303 561032.9195 2.7998 2.9083 LDB: ============= START OF LOAD BALANCING ============== 7270.73 LDB: ============== END OF LOAD BALANCING =============== 7270.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7270.74 LDB: ============= START OF LOAD BALANCING ============== 7270.99 LDB: Largest compute 5844 load 0.021174 is 17.8% of average load 0.119066 LDB: Average compute 0.001343 is 1.1% of average load 0.119066 LDB: TIME 7271 LOAD: AVG 0.119066 MAX 0.167697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.664 MB LDB: TIME 7271 LOAD: AVG 0.119066 MAX 0.167697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: TIME 7271 LOAD: AVG 0.119066 MAX 0.167697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.664 MB LDB: ============== END OF LOAD BALANCING =============== 7271 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7271 PRESSURE: 2653000 174.01 -234.926 -0.057401 -234.926 93.0113 38.0638 -0.0583099 38.0634 -119.928 GPRESSURE: 2653000 157.415 -192.772 -5.20289 -259.073 149.682 41.9955 29.599 43.4505 -56.9848 PRESSAVG: 2653000 18.1992 7.60191 -9.5717 7.60192 -0.924391 -11.2551 -9.57169 -11.2551 -3.59081 GPRESSAVG: 2653000 18.486 8.22887 -9.1772 7.48327 -0.981145 -11.624 -9.57838 -11.4405 -3.69034 TIMING: 2653000 CPU: 7269.29, 0.00258241/step Wall: 7269.29, 0.00258241/step, 1.68359 hours remaining, 209.746094 MB of memory in use. ENERGY: 2653000 620.3703 1788.2726 1723.2550 95.5799 -212637.4359 18552.7555 0.0000 0.0000 34399.8763 -155457.3262 298.3336 -189857.2025 -155367.6690 298.4679 49.0312 83.3706 561629.9153 4.5613 4.6048 PRESSURE: 2654000 50.3314 20.8678 193.892 20.8677 247.329 67.4168 193.892 67.4178 149.791 GPRESSURE: 2654000 102.165 -8.36778 136.684 37.1847 336.388 -23.2535 106.013 167.119 118.281 PRESSAVG: 2654000 7.24225 11.5228 -5.93249 11.5228 -14.8996 -5.84452 -5.93252 -5.84449 18.3372 GPRESSAVG: 2654000 7.23931 11.0537 -6.27963 11.9012 -14.7091 -5.42417 -6.13496 -5.85022 18.1317 TIMING: 2654000 CPU: 7271.86, 0.00257173/step Wall: 7271.86, 0.00257173/step, 1.67591 hours remaining, 209.816406 MB of memory in use. ENERGY: 2654000 593.2959 1797.0699 1725.7685 100.7651 -212451.7439 18413.0486 0.0000 0.0000 34372.5865 -155449.2092 298.0969 -189821.7958 -155354.7601 299.0530 149.1504 185.6114 560377.6554 3.5600 3.5540 PRESSURE: 2655000 8.2092 27.5879 31.4142 27.5885 -238.746 116.655 31.4138 116.655 121.155 GPRESSURE: 2655000 81.5016 46.4324 -29.6037 -7.66014 -230.778 168.757 4.76038 166.651 132.367 PRESSAVG: 2655000 20.8057 7.9743 14.2392 7.97432 4.36857 61.3352 14.2393 61.3352 -21.0659 GPRESSAVG: 2655000 20.6574 7.78912 14.2868 7.92146 4.39098 60.967 14.0913 61.775 -20.888 TIMING: 2655000 CPU: 7274.42, 0.00256154/step Wall: 7274.42, 0.00256154/step, 1.66856 hours remaining, 209.816406 MB of memory in use. ENERGY: 2655000 588.9228 1725.4433 1740.8975 102.5896 -211972.3017 18018.1772 0.0000 0.0000 34466.7587 -155329.5127 298.9136 -189796.2713 -155234.6269 298.7029 -36.4606 -5.6364 561420.3179 1.3695 1.3868 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 242.554 -56.8274 138.36 -56.8284 -71.7675 46.732 138.361 46.7327 80.6071 GPRESSURE: 2656000 210.651 -79.8921 254.415 -67.3481 -12.0586 82.6307 77.033 30.0279 147.06 PRESSAVG: 2656000 12.1977 1.18349 4.47757 1.18348 -28.8659 -4.88575 4.47756 -4.88575 18.5669 GPRESSAVG: 2656000 12.3167 1.28784 4.42753 1.00134 -28.9769 -5.44254 4.15841 -5.01706 18.2678 TIMING: 2656000 CPU: 7277.04, 0.00261562/step Wall: 7277.04, 0.00261563/step, 1.70306 hours remaining, 209.941406 MB of memory in use. ENERGY: 2656000 557.2102 1792.8107 1742.2444 95.7211 -212418.2451 18364.1813 0.0000 0.0000 34405.7023 -155460.3751 298.3841 -189866.0774 -155366.4393 299.4885 83.7977 115.2173 561482.5751 0.6329 0.5358 LDB: ============= START OF LOAD BALANCING ============== 7281.07 LDB: ============== END OF LOAD BALANCING =============== 7281.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7281.07 LDB: ============= START OF LOAD BALANCING ============== 7281.33 LDB: Largest compute 5844 load 0.020146 is 16.9% of average load 0.119124 LDB: Average compute 0.001339 is 1.1% of average load 0.119124 LDB: TIME 7281.33 LOAD: AVG 0.119124 MAX 0.170013 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.574 MB LDB: TIME 7281.33 LOAD: AVG 0.119124 MAX 0.170013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.598 MB LDB: TIME 7281.33 LOAD: AVG 0.119124 MAX 0.170013 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.598 MB LDB: ============== END OF LOAD BALANCING =============== 7281.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7281.34 PRESSURE: 2657000 151.101 -48.8817 31.4708 -48.8818 -142.276 -96.7218 31.4704 -96.7217 -326.535 GPRESSURE: 2657000 141.949 2.5628 102.629 -62.2985 -71.884 -135.452 55.4484 -116.512 -285.05 PRESSAVG: 2657000 -1.58168 -4.2788 -16.3978 -4.2788 22.0305 -20.261 -16.3978 -20.261 -15.6497 GPRESSAVG: 2657000 -1.68345 -4.21998 -16.6603 -4.23005 21.8851 -20.1326 -16.0953 -20.3061 -15.5204 TIMING: 2657000 CPU: 7279.63, 0.00258675/step Wall: 7279.63, 0.00258675/step, 1.68354 hours remaining, 209.628906 MB of memory in use. ENERGY: 2657000 600.4146 1758.2304 1726.4238 95.7216 -211950.8140 18088.7752 0.0000 0.0000 34595.9356 -155085.3127 300.0339 -189681.2484 -154992.0980 300.0156 -105.9034 -71.6618 562989.2749 1.5997 1.5604 PRESSURE: 2658000 -257.929 13.9254 -116.566 13.9265 96.4826 -59.3578 -116.566 -59.3596 -60.915 GPRESSURE: 2658000 -237.184 0.106937 -142.472 -18.682 145.473 21.9737 -127.142 -49.6517 -15.7486 PRESSAVG: 2658000 -11.6812 7.50625 25.9639 7.50625 25.8371 32.1769 25.9639 32.1769 -7.8912 GPRESSAVG: 2658000 -11.7328 7.53167 26.3778 7.68485 26.0582 32.5627 25.9892 31.9794 -8.02728 TIMING: 2658000 CPU: 7282.19, 0.0025664/step Wall: 7282.19, 0.0025664/step, 1.66958 hours remaining, 209.695312 MB of memory in use. ENERGY: 2658000 616.4212 1821.7587 1725.3035 99.1146 -212179.0050 18143.7695 0.0000 0.0000 34585.3488 -155187.2886 299.9421 -189772.6374 -155084.6250 299.8399 -74.1205 -35.8201 561870.0704 2.0882 2.0994 PRESSURE: 2659000 135.985 -81.7496 -179.014 -81.7501 153.847 11.1726 -179.014 11.1739 186.029 GPRESSURE: 2659000 140.77 -97.0652 -196.834 -91.1548 215.271 62.4569 -101.575 -61.2612 225.471 PRESSAVG: 2659000 -25.5722 -16.1603 -3.51367 -16.1603 34.6059 13.1806 -3.51369 13.1806 4.45489 GPRESSAVG: 2659000 -25.611 -16.3232 -3.5857 -16.0541 34.5253 13.0621 -3.73654 13.0202 4.58287 TIMING: 2659000 CPU: 7284.77, 0.00257414/step Wall: 7284.77, 0.00257414/step, 1.6739 hours remaining, 209.695312 MB of memory in use. ENERGY: 2659000 595.1959 1794.1452 1733.7941 87.9616 -212702.9446 18704.6115 0.0000 0.0000 34295.6295 -155491.6070 297.4295 -189787.2364 -155396.9918 299.2788 158.6203 193.8371 560228.5330 4.4962 4.4991 WRITING VELOCITIES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2660000 WRITING COORDINATES TO RESTART FILE AT STEP 2660000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2660000 -12.9178 51.5371 208.511 51.5382 203.154 -39.8367 208.511 -39.8368 54.7321 GPRESSURE: 2660000 41.184 19.2214 224.176 -15.8874 241.052 -51.6488 134.396 -2.33938 60.7336 PRESSAVG: 2660000 -10.6388 22.8888 26.1337 22.8887 -3.31208 -1.62961 26.1337 -1.62961 23.2706 GPRESSAVG: 2660000 -10.3385 22.8609 25.8315 22.444 -3.42659 -1.41389 26.2853 -1.55206 23.1861 TIMING: 2660000 CPU: 7287.41, 0.0026393/step Wall: 7287.41, 0.0026393/step, 1.71555 hours remaining, 209.695312 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: 2660000 607.9366 1809.2560 1738.0711 93.8409 -212026.6132 18160.1365 0.0000 0.0000 34601.5178 -155015.8543 300.0823 -189617.3721 -154922.8932 299.7051 81.6561 114.3231 561160.6703 3.1066 3.1403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2660000 LDB: ============= START OF LOAD BALANCING ============== 7291.44 LDB: ============== END OF LOAD BALANCING =============== 7291.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7291.44 LDB: ============= START OF LOAD BALANCING ============== 7291.7 LDB: Largest compute 5844 load 0.020893 is 17.5% of average load 0.119151 LDB: Average compute 0.001346 is 1.1% of average load 0.119151 LDB: TIME 7291.7 LOAD: AVG 0.119151 MAX 0.168707 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.406 MB LDB: TIME 7291.7 LOAD: AVG 0.119151 MAX 0.168707 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: TIME 7291.7 LOAD: AVG 0.119151 MAX 0.168707 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.406 MB LDB: ============== END OF LOAD BALANCING =============== 7291.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7291.71 PRESSURE: 2661000 -59.6162 -67.3091 -77.8184 -67.3106 42.9562 15.3038 -77.8195 15.3034 -75.0692 GPRESSURE: 2661000 -85.8937 -80.7495 -131.45 -76.0441 111.665 78.1028 -29.8105 -71.8822 -10.0632 PRESSAVG: 2661000 -31.9882 27.0161 19.418 27.0161 30.6254 -10.478 19.4179 -10.478 3.83032 GPRESSAVG: 2661000 -32.3264 26.3454 19.3093 27.5534 30.8204 -11.0032 19.4607 -10.0897 3.80769 TIMING: 2661000 CPU: 7290, 0.00259838/step Wall: 7290, 0.00259838/step, 1.68823 hours remaining, 208.144531 MB of memory in use. ENERGY: 2661000 587.7802 1800.9995 1747.9400 103.4682 -212459.4310 18314.7225 0.0000 0.0000 34763.2610 -155141.2597 301.4850 -189904.5207 -155051.1750 299.9912 -30.5764 5.2362 561373.2105 0.8225 0.7672 PRESSURE: 2662000 136.029 -63.202 -105.387 -63.2012 -357.013 48.5042 -105.385 48.5037 25.8518 GPRESSURE: 2662000 153.116 -66.0066 -60.2393 -37.8257 -252.491 38.9485 -111.515 68.0991 -1.86777 PRESSAVG: 2662000 -17.4236 -34.6233 -18.5293 -34.6233 -8.49134 -10.4206 -18.5293 -10.4205 24.2925 GPRESSAVG: 2662000 -17.3554 -33.8905 -18.2619 -35.2574 -8.32042 -10.1023 -18.7719 -10.7525 24.1329 TIMING: 2662000 CPU: 7292.58, 0.00257234/step Wall: 7292.58, 0.00257234/step, 1.67059 hours remaining, 208.343750 MB of memory in use. ENERGY: 2662000 599.0477 1871.3032 1727.8641 113.2686 -212383.5672 18203.2545 0.0000 0.0000 34535.8000 -155333.0292 299.5124 -189868.8292 -155243.0924 299.3695 -65.0442 -33.7476 562747.7320 -0.5408 -0.5143 PRESSURE: 2663000 -52.6566 -167.631 -15.3422 -167.63 -29.7847 34.5322 -15.341 34.5316 -350.844 GPRESSURE: 2663000 -47.6863 -177.587 -14.5559 -91.2157 -32.736 -43.0987 44.4044 91.4469 -270.024 PRESSAVG: 2663000 15.2667 -20.7812 -22.0494 -20.7812 10.1843 3.57942 -22.0493 3.57946 -22.7195 GPRESSAVG: 2663000 15.2356 -21.1661 -21.8039 -20.3109 9.90982 3.41876 -21.9511 3.69134 -22.3313 TIMING: 2663000 CPU: 7295.15, 0.00256807/step Wall: 7295.15, 0.00256807/step, 1.6671 hours remaining, 208.343750 MB of memory in use. ENERGY: 2663000 585.8415 1819.8457 1759.1000 108.3879 -212295.9413 17976.8278 0.0000 0.0000 34486.6913 -155559.2472 299.0865 -190045.9385 -155468.3503 298.8296 -144.4284 -116.8153 560616.7311 0.9105 0.9380 PRESSURE: 2664000 -125.516 -15.5268 128.376 -15.5266 -36.9565 -65.4551 128.375 -65.4554 -36.3046 GPRESSURE: 2664000 -105.743 35.3102 140.757 -28.8702 0.681121 -90.1463 69.866 -99.1063 18.0165 PRESSAVG: 2664000 18.2097 -20.5047 -15.2189 -20.5047 7.95036 -22.106 -15.2189 -22.106 -16.3156 GPRESSAVG: 2664000 18.5631 -20.4208 -15.5699 -20.7516 7.82867 -22.0228 -15.1067 -22.3388 -16.3981 TIMING: 2664000 CPU: 7297.71, 0.00256567/step Wall: 7297.71, 0.00256567/step, 1.66483 hours remaining, 208.343750 MB of memory in use. ENERGY: 2664000 623.8628 1913.8806 1736.2849 106.4225 -212502.1892 18468.8215 0.0000 0.0000 34264.3387 -155388.5782 297.1581 -189652.9170 -155301.2893 299.0042 -66.2591 -29.0153 563044.7826 3.2815 3.3313 LDB: ============= START OF LOAD BALANCING ============== 7301.74 LDB: ============== END OF LOAD BALANCING =============== 7301.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7301.74 LDB: ============= START OF LOAD BALANCING ============== 7302 LDB: Largest compute 5844 load 0.021770 is 18.3% of average load 0.119045 LDB: Average compute 0.001344 is 1.1% of average load 0.119045 LDB: TIME 7302 LOAD: AVG 0.119045 MAX 0.169519 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.402 MB LDB: TIME 7302 LOAD: AVG 0.119045 MAX 0.169519 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: TIME 7302 LOAD: AVG 0.119045 MAX 0.169519 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7302.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7302.01 PRESSURE: 2665000 -62.929 -2.87238 50.3368 -2.87198 -274.119 -177.6 50.3366 -177.6 -115.956 GPRESSURE: 2665000 -72.9706 14.4632 33.7022 -19.5271 -220.484 -183.11 52.8038 -185.195 -64.1922 PRESSAVG: 2665000 -1.75368 -0.3047 -6.89697 -0.304652 -31.2753 -26.1139 -6.89701 -26.1138 20.3251 GPRESSAVG: 2665000 -1.99724 -0.429492 -6.56491 -0.19255 -31.2324 -26.22 -6.97199 -25.9985 20.4534 TIMING: 2665000 CPU: 7300.3, 0.00259082/step Wall: 7300.3, 0.00259082/step, 1.68044 hours remaining, 208.656250 MB of memory in use. ENERGY: 2665000 604.5167 1762.3223 1738.1538 104.1957 -212563.7786 18087.9794 0.0000 0.0000 34726.4349 -155540.1757 301.1657 -190266.6106 -155442.7408 298.8590 -151.0015 -119.2154 561319.5455 -4.2346 -4.2587 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2665000 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: 2666000 -142.935 -56.6852 -141.719 -56.6856 -31.0898 -60.5222 -141.718 -60.5219 256.54 GPRESSURE: 2666000 -45.1542 -60.5955 -83.9067 22.722 -48.574 -74.1706 -166.655 -30.4523 256.18 PRESSAVG: 2666000 -14.3885 15.4916 13.0482 15.4915 -7.20063 -12.4437 13.0482 -12.4436 10.6633 GPRESSAVG: 2666000 -14.5129 15.8073 12.9075 15.2688 -6.9462 -12.2486 12.5871 -12.1758 10.2886 TIMING: 2666000 CPU: 7302.89, 0.00258533/step Wall: 7302.89, 0.00258533/step, 1.67616 hours remaining, 208.984375 MB of memory in use. ENERGY: 2666000 571.3851 1804.0644 1751.1567 111.5435 -212380.4656 18144.8187 0.0000 0.0000 34333.5381 -155663.9593 297.7582 -189997.4974 -155564.3125 298.4063 27.5049 54.1506 560798.4520 -3.6419 -3.7235 PRESSURE: 2667000 65.6589 -23.8021 125.548 -23.8015 -196.976 -80.0297 125.547 -80.0302 35.348 GPRESSURE: 2667000 112.275 11.2029 78.7246 2.31588 -115.639 31.9216 93.4569 -101.57 -5.8908 PRESSAVG: 2667000 -3.72587 -6.35308 16.1755 -6.3531 -11.3685 8.04126 16.1755 8.04123 9.41307 GPRESSAVG: 2667000 -3.98025 -6.16751 16.3213 -6.05474 -11.2997 7.89651 16.7311 7.34548 9.53537 TIMING: 2667000 CPU: 7305.46, 0.00257255/step Wall: 7305.46, 0.00257255/step, 1.66716 hours remaining, 208.984375 MB of memory in use. ENERGY: 2667000 571.3131 1799.3626 1749.1464 95.7627 -212193.3765 17974.8841 0.0000 0.0000 34325.7111 -155677.1964 297.6904 -190002.9075 -155582.1046 298.2302 -31.9896 -3.0849 561193.2993 -1.8938 -1.9148 PRESSURE: 2668000 -17.5457 111.947 15.7366 111.948 -29.3018 -230.465 15.7372 -230.465 -81.5956 GPRESSURE: 2668000 12.7515 176.301 68.9561 70.502 -25.8496 -167.839 -25.5255 -301.922 -18.2919 PRESSAVG: 2668000 6.42395 -23.8643 7.30735 -23.8643 -22.497 -47.6497 7.30737 -47.6497 9.34517 GPRESSAVG: 2668000 6.97341 -23.9734 7.12283 -24.4457 -22.8348 -47.5548 7.14393 -47.1313 9.11251 TIMING: 2668000 CPU: 7308.04, 0.00258409/step Wall: 7308.04, 0.00258409/step, 1.67391 hours remaining, 208.984375 MB of memory in use. ENERGY: 2668000 608.1248 1809.5315 1729.1139 90.0797 -212673.6676 18393.7246 0.0000 0.0000 34481.7010 -155561.3921 299.0432 -190043.0931 -155469.0244 298.3924 -42.8144 -10.4633 561924.6701 -2.2426 -2.2496 LDB: ============= START OF LOAD BALANCING ============== 7312.07 LDB: ============== END OF LOAD BALANCING =============== 7312.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7312.07 LDB: ============= START OF LOAD BALANCING ============== 7312.33 LDB: Largest compute 5842 load 0.021092 is 17.7% of average load 0.119045 LDB: Average compute 0.001341 is 1.1% of average load 0.119045 LDB: TIME 7312.33 LOAD: AVG 0.119045 MAX 0.168449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.719 MB LDB: TIME 7312.33 LOAD: AVG 0.119045 MAX 0.168449 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: TIME 7312.33 LOAD: AVG 0.119045 MAX 0.168449 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.723 MB LDB: ============== END OF LOAD BALANCING =============== 7312.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7312.34 PRESSURE: 2669000 7.91013 129.508 -108.803 129.508 -223.26 -18.4361 -108.804 -18.4363 -227.541 GPRESSURE: 2669000 75.9446 221.941 -153.477 84.7532 -210.78 -74.9596 -20.0493 48.8008 -205.013 PRESSAVG: 2669000 28.2482 -7.67364 -3.09597 -7.67364 -9.25218 -14.8145 -3.09598 -14.8146 -26.2871 GPRESSAVG: 2669000 28.097 -7.74479 -3.30598 -7.08666 -9.07933 -14.6912 -3.22103 -15.2124 -26.3032 TIMING: 2669000 CPU: 7310.63, 0.00258677/step Wall: 7310.63, 0.00258677/step, 1.67493 hours remaining, 209.175781 MB of memory in use. ENERGY: 2669000 606.3174 1797.1147 1715.6448 102.8767 -212213.1716 18001.1763 0.0000 0.0000 34582.6023 -155407.4393 299.9183 -189990.0416 -155315.4488 298.8961 -147.6302 -113.2828 560090.4894 -2.4303 -2.4285 PRESSURE: 2670000 -104.894 103.675 184.503 103.676 25.2673 -41.1186 184.504 -41.1181 44.078 GPRESSURE: 2670000 -108.721 54.4826 101.335 161.206 22.8256 -63.1138 200.675 26.0566 144.122 PRESSAVG: 2670000 -9.18122 -26.9154 17.3385 -26.9154 -16.174 -27.4499 17.3384 -27.4498 11.8331 GPRESSAVG: 2670000 -9.41675 -27.0632 17.197 -26.6647 -15.933 -27.5599 17.0621 -27.7084 11.6375 TIMING: 2670000 CPU: 7313.22, 0.00258564/step Wall: 7313.22, 0.00258564/step, 1.67348 hours remaining, 209.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2670000 618.1885 1753.4323 1729.3034 101.8388 -212570.5192 18418.2394 0.0000 0.0000 34742.5884 -155206.9284 301.3057 -189949.5168 -155108.9336 299.1267 -11.8495 19.4089 560987.7562 -4.5074 -4.5708 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2670000 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: 2671000 4.93163 -119.796 82.2819 -119.796 167.854 29.8645 82.2811 29.8634 -74.3081 GPRESSURE: 2671000 58.0599 -82.7097 97.8184 -139.106 210.403 24.7555 10.4636 -11.5527 -74.9267 PRESSAVG: 2671000 13.1103 7.26136 0.924151 7.26137 -38.706 16.9453 0.924141 16.9453 38.9131 GPRESSAVG: 2671000 13.3387 6.88004 0.795108 7.37492 -39.1205 16.9894 1.02578 16.8901 38.9771 TIMING: 2671000 CPU: 7315.81, 0.00258938/step Wall: 7315.81, 0.00258938/step, 1.67519 hours remaining, 209.378906 MB of memory in use. ENERGY: 2671000 608.7902 1739.3019 1734.9162 97.4967 -212779.8835 18491.6604 0.0000 0.0000 34537.8251 -155569.8931 299.5299 -190107.7182 -155477.2799 299.1838 32.8258 64.5121 562442.6762 4.4391 4.3985 PRESSURE: 2672000 15.1315 7.56979 50.6117 7.56912 293.485 -84.3544 50.6114 -84.355 327.519 GPRESSURE: 2672000 66.6466 -67.6052 79.1241 -100.949 302.982 0.06696 0.0228246 -103.452 367.264 PRESSAVG: 2672000 13.1112 -18.8792 -14.1515 -18.8792 11.0327 -9.0222 -14.1515 -9.0222 8.74463 GPRESSAVG: 2672000 12.8418 -18.6202 -13.892 -19.0596 11.354 -9.32517 -13.7713 -8.71723 8.89113 TIMING: 2672000 CPU: 7318.38, 0.00257293/step Wall: 7318.38, 0.00257293/step, 1.66383 hours remaining, 209.378906 MB of memory in use. ENERGY: 2672000 619.6095 1769.5691 1720.5330 96.8945 -212559.1951 18584.7428 0.0000 0.0000 34408.3385 -155359.5077 298.4070 -189767.8462 -155273.0850 298.7026 212.0452 245.6311 562628.0152 10.9628 11.0290 LDB: ============= START OF LOAD BALANCING ============== 7322.41 LDB: ============== END OF LOAD BALANCING =============== 7322.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7322.41 LDB: ============= START OF LOAD BALANCING ============== 7322.67 LDB: Largest compute 5842 load 0.020099 is 16.9% of average load 0.119080 LDB: Average compute 0.001340 is 1.1% of average load 0.119080 LDB: TIME 7322.67 LOAD: AVG 0.11908 MAX 0.168712 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.977 MB LDB: TIME 7322.67 LOAD: AVG 0.11908 MAX 0.168712 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 7322.67 LOAD: AVG 0.11908 MAX 0.168712 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: ============== END OF LOAD BALANCING =============== 7322.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7322.68 PRESSURE: 2673000 -65.7141 42.8706 -30.4653 42.8716 -110.545 -71.2807 -30.4646 -71.2806 -52.358 GPRESSURE: 2673000 -19.8642 -8.34564 -117.566 39.7574 -96.1712 -3.08682 -16.2078 -39.1772 -20.377 PRESSAVG: 2673000 -18.659 0.563688 18.834 0.563701 2.70764 9.61696 18.834 9.61695 24.6212 GPRESSAVG: 2673000 -18.5913 0.371494 18.6632 0.830706 2.49983 10.1534 19.0152 9.66531 24.672 TIMING: 2673000 CPU: 7320.97, 0.00259046/step Wall: 7320.97, 0.00259046/step, 1.67445 hours remaining, 209.628906 MB of memory in use. ENERGY: 2673000 581.8820 1831.0085 1708.4925 102.1295 -212043.8567 18047.3526 0.0000 0.0000 34602.7934 -155170.1983 300.0934 -189772.9917 -155079.9039 299.5558 -76.2056 -45.4708 562114.2177 2.8899 2.8602 PRESSURE: 2674000 -262.885 230.461 193.963 230.461 33.7662 117.256 193.962 117.257 -405.191 GPRESSURE: 2674000 -260.961 185.089 225.762 247.829 65.9038 92.2318 87.6796 106.682 -349.661 PRESSAVG: 2674000 30.5145 -5.9741 40.3755 -5.97405 -26.6107 26.4348 40.3755 26.4348 -9.05629 GPRESSAVG: 2674000 30.1432 -6.09734 40.2755 -6.41959 -26.2608 26.2569 40.2592 26.4981 -8.99895 TIMING: 2674000 CPU: 7323.55, 0.00257636/step Wall: 7323.55, 0.00257636/step, 1.66462 hours remaining, 209.695312 MB of memory in use. ENERGY: 2674000 602.3127 1798.5642 1723.3448 106.3523 -211832.8483 17886.4583 0.0000 0.0000 34754.9330 -154960.8830 301.4128 -189715.8161 -154869.2576 299.5613 -211.4365 -181.5726 563218.5611 -1.7175 -1.7055 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2675000 WRITING COORDINATES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2675000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2675000 -188.007 43.0214 -209.209 43.0222 -131.699 -316.985 -209.209 -316.985 100.302 GPRESSURE: 2675000 -190.799 39.198 -123.061 13.1019 -86.8706 -330.771 -297.386 -223.441 154.846 PRESSAVG: 2675000 10.8015 -27.1648 5.80808 -27.1649 21.24 7.35439 5.80806 7.35439 -31.8609 GPRESSAVG: 2675000 10.901 -27.0101 6.13207 -27.104 21.0479 7.21646 5.44461 7.63889 -31.6249 TIMING: 2675000 CPU: 7326.21, 0.00266861/step Wall: 7326.21, 0.00266861/step, 1.72348 hours remaining, 209.695312 MB of memory in use. ENERGY: 2675000 611.6746 1775.0193 1702.0846 85.1841 -212393.6448 18296.2085 0.0000 0.0000 34574.4746 -155348.9992 299.8478 -189923.4738 -155256.8985 299.5058 -73.1349 -40.9414 561419.0161 0.0602 0.1080 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2675000 PRESSURE: 2676000 143.899 -23.8558 -50.441 -23.8554 26.3876 31.5133 -50.4408 31.5137 -190.959 GPRESSURE: 2676000 129.691 -73.1304 48.4086 -59.5638 89.598 -15.9118 -92.5918 57.5376 -133.801 PRESSAVG: 2676000 4.29804 -8.99029 5.36032 -8.99027 -9.19935 -8.83741 5.36035 -8.83737 14.1677 GPRESSAVG: 2676000 4.23738 -9.2318 5.39348 -8.80598 -8.89954 -8.91837 5.42901 -9.17755 13.9632 TIMING: 2676000 CPU: 7328.79, 0.00257632/step Wall: 7328.79, 0.00257632/step, 1.66316 hours remaining, 209.695312 MB of memory in use. ENERGY: 2676000 593.9342 1797.2347 1723.0389 101.3496 -212706.0833 18429.1088 0.0000 0.0000 34709.6650 -155351.7520 301.0202 -190061.4171 -155257.4116 299.5533 -6.8905 28.4960 561316.3808 3.0888 3.1004 LDB: ============= START OF LOAD BALANCING ============== 7332.82 LDB: ============== END OF LOAD BALANCING =============== 7332.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7332.82 LDB: ============= START OF LOAD BALANCING ============== 7333.08 LDB: Largest compute 5843 load 0.020781 is 17.5% of average load 0.119043 LDB: Average compute 0.001334 is 1.1% of average load 0.119043 LDB: TIME 7333.08 LOAD: AVG 0.119043 MAX 0.170914 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.441 MB LDB: TIME 7333.08 LOAD: AVG 0.119043 MAX 0.170914 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.441 MB LDB: TIME 7333.08 LOAD: AVG 0.119043 MAX 0.170914 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7333.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7333.09 PRESSURE: 2677000 20.784 2.83877 21.696 2.83839 145.513 -12.6371 21.6957 -12.6371 68.7714 GPRESSURE: 2677000 -25.82 -65.4196 48.5102 48.8844 243.441 -40.6504 -18.691 70.5862 114.469 PRESSAVG: 2677000 28.818 19.7448 -14.6822 19.7449 -3.16608 2.04404 -14.6822 2.04399 -27.7451 GPRESSAVG: 2677000 28.7778 19.9009 -15.1279 19.7321 -3.12178 1.99326 -14.5184 2.10539 -28.0139 TIMING: 2677000 CPU: 7331.38, 0.00258864/step Wall: 7331.38, 0.00258864/step, 1.67039 hours remaining, 209.117188 MB of memory in use. ENERGY: 2677000 587.2844 1757.6792 1738.3159 91.7301 -212818.3296 18562.3990 0.0000 0.0000 34726.2766 -155354.6445 301.1643 -190080.9210 -155258.6760 299.2111 78.3562 110.6968 561373.2938 -0.6977 -0.7860 PRESSURE: 2678000 -264.788 -122.508 -9.92997 -122.507 25.3962 91.2073 -9.92878 91.2069 -260.143 GPRESSURE: 2678000 -209.755 -152.059 16.9895 -195.82 25.4224 40.95 37.8166 39.162 -222.237 PRESSAVG: 2678000 11.0825 -9.31596 23.7593 -9.31599 -28.0305 -3.56606 23.7593 -3.56608 26.1238 GPRESSAVG: 2678000 11.1477 -9.25267 24.5798 -9.44659 -28.0294 -3.35368 23.2991 -3.66002 26.0383 TIMING: 2678000 CPU: 7333.95, 0.00256874/step Wall: 7333.95, 0.00256874/step, 1.65684 hours remaining, 209.320312 MB of memory in use. ENERGY: 2678000 609.1755 1819.1078 1723.5872 100.0316 -211966.3264 18057.0983 0.0000 0.0000 34554.2452 -155103.0807 299.6723 -189657.3259 -155002.8606 299.5670 -166.5117 -135.5232 563339.4727 3.0586 3.0522 PRESSURE: 2679000 -90.5424 -137.641 112.649 -137.642 -60.332 165.835 112.649 165.834 -227.713 GPRESSURE: 2679000 -55.6435 -59.2985 85.8512 -78.4416 -116.674 162.335 42.3278 183.15 -102.504 PRESSAVG: 2679000 -0.950968 -12.1979 10.083 -12.198 -13.816 -3.28905 10.083 -3.28907 23.0849 GPRESSAVG: 2679000 -0.823963 -11.9936 9.46203 -12.3261 -14.0128 -3.16323 10.4673 -3.30274 23.2487 TIMING: 2679000 CPU: 7336.51, 0.00256015/step Wall: 7336.51, 0.00256015/step, 1.65058 hours remaining, 209.320312 MB of memory in use. ENERGY: 2679000 625.3968 1816.2092 1713.2855 98.2861 -211779.4534 17999.7442 0.0000 0.0000 34317.0410 -155209.4907 297.6152 -189526.5317 -155118.5186 299.6577 -126.1959 -91.6070 561901.1979 2.7726 2.8040 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 PRESSURE: 2680000 -144.888 27.8543 121.917 27.8545 140.48 116.264 121.917 116.264 44.2533 GPRESSURE: 2680000 -122.402 88.0538 99.5308 37.771 140.033 191.778 86.1883 89.8347 128.569 PRESSAVG: 2680000 -16.3157 -3.61187 -2.54347 -3.61185 -12.6335 -0.538496 -2.5435 -0.538519 38.9438 GPRESSAVG: 2680000 -16.2496 -3.79666 -2.19766 -3.75203 -12.5848 -0.710019 -2.49097 -0.252565 39.1043 TIMING: 2680000 CPU: 7339.09, 0.00258435/step Wall: 7339.09, 0.00258435/step, 1.66547 hours remaining, 209.445312 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: 2680000 614.3495 1736.3918 1714.6331 99.0187 -212321.1504 18345.8882 0.0000 0.0000 34468.2020 -155342.6670 298.9261 -189810.8691 -155247.4958 299.8005 13.2819 48.7335 562382.4499 3.3315 3.4233 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2680000 LDB: ============= START OF LOAD BALANCING ============== 7343.12 LDB: ============== END OF LOAD BALANCING =============== 7343.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7343.12 LDB: ============= START OF LOAD BALANCING ============== 7343.38 LDB: Largest compute 5843 load 0.021252 is 17.9% of average load 0.118992 LDB: Average compute 0.001341 is 1.1% of average load 0.118992 LDB: TIME 7343.38 LOAD: AVG 0.118992 MAX 0.167639 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.699 MB LDB: TIME 7343.38 LOAD: AVG 0.118992 MAX 0.167639 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: TIME 7343.38 LOAD: AVG 0.118992 MAX 0.167639 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7343.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7343.39 PRESSURE: 2681000 -172.003 88.9855 -38.6975 88.9848 -128.808 -64.8288 -38.698 -64.8294 8.25982 GPRESSURE: 2681000 -105.739 55.686 -11.8444 106.368 -97.7701 14.2732 -40.8215 -109.936 18.6709 PRESSAVG: 2681000 36.4196 13.528 -14.6603 13.528 -6.28527 14.0473 -14.6603 14.0473 -9.6699 GPRESSAVG: 2681000 36.2533 13.2792 -14.9659 13.03 -6.32119 13.9412 -14.2003 13.8179 -9.53157 TIMING: 2681000 CPU: 7341.68, 0.00258437/step Wall: 7341.68, 0.00258437/step, 1.66476 hours remaining, 209.371094 MB of memory in use. ENERGY: 2681000 620.6688 1805.4043 1716.6274 100.9204 -212671.0623 18237.7468 0.0000 0.0000 34655.7834 -155533.9111 300.5529 -190189.6946 -155442.1937 299.2455 -97.5171 -61.6129 562954.0355 6.8215 6.8002 PRESSURE: 2682000 129.183 240.354 59.6611 240.353 149.642 -82.2938 59.6605 -82.2946 11.2488 GPRESSURE: 2682000 163.514 219.413 62.3491 243.393 206.19 -104.884 68.1356 -74.9414 16.1522 PRESSAVG: 2682000 -19.5162 -4.09841 -18.8564 -4.09842 7.59457 3.93949 -18.8564 3.93955 24.2691 GPRESSAVG: 2682000 -19.1916 -4.33724 -18.8878 -3.62855 7.58747 4.26314 -19.3849 3.90325 23.9337 TIMING: 2682000 CPU: 7344.25, 0.00257492/step Wall: 7344.25, 0.00257492/step, 1.65796 hours remaining, 209.371094 MB of memory in use. ENERGY: 2682000 582.6028 1738.2141 1751.1165 103.7051 -212714.5296 18427.2243 0.0000 0.0000 34576.9160 -155534.7508 299.8689 -190111.6667 -155435.1099 298.8672 96.6914 128.6189 561594.9385 4.1158 4.1099 PRESSURE: 2683000 -37.6135 -45.0097 -137.395 -45.0089 285.698 54.6905 -137.395 54.6904 264.965 GPRESSURE: 2683000 -40.8398 -116.348 -148.012 16.4365 317.663 78.0841 -120.881 36.953 338.74 PRESSAVG: 2683000 -3.28912 3.72322 4.22811 3.72323 -1.38164 9.87324 4.22812 9.87323 13.2209 GPRESSAVG: 2683000 -3.7645 4.31525 4.17127 3.76083 -1.1767 9.85368 4.64159 9.69566 13.3251 TIMING: 2683000 CPU: 7346.82, 0.0025704/step Wall: 7346.82, 0.0025704/step, 1.65434 hours remaining, 209.371094 MB of memory in use. ENERGY: 2683000 567.8893 1820.0569 1735.1613 96.6878 -212568.4401 18504.8542 0.0000 0.0000 34865.7874 -154978.0032 302.3742 -189843.7907 -154884.7397 298.9353 171.0163 205.1879 561339.4816 2.8501 2.7946 PRESSURE: 2684000 -37.3593 -160.142 -10.4829 -160.141 204.469 -60.6697 -10.4827 -60.6689 -73.4456 GPRESSURE: 2684000 67.2678 -127.467 -15.066 -178.323 149.209 -80.6134 60.0883 -104.879 -21.4115 PRESSAVG: 2684000 -5.03971 -1.46291 5.09889 -1.46294 21.8807 -28.8786 5.09888 -28.8786 -11.9329 GPRESSAVG: 2684000 -5.11465 -1.69442 5.42094 -1.35389 21.7169 -29.0961 4.90811 -28.4685 -11.6687 TIMING: 2684000 CPU: 7349.4, 0.00257361/step Wall: 7349.4, 0.00257361/step, 1.65569 hours remaining, 209.371094 MB of memory in use. ENERGY: 2684000 603.3032 1782.8914 1726.8782 101.8832 -212850.4177 18525.4758 0.0000 0.0000 34956.1835 -155153.8024 303.1582 -190109.9859 -155055.5844 299.6978 31.2215 65.0217 562412.3210 1.6360 1.6445 LDB: ============= START OF LOAD BALANCING ============== 7353.42 LDB: ============== END OF LOAD BALANCING =============== 7353.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7353.42 LDB: ============= START OF LOAD BALANCING ============== 7353.68 LDB: Largest compute 5843 load 0.020936 is 17.6% of average load 0.119086 LDB: Average compute 0.001343 is 1.1% of average load 0.119086 LDB: TIME 7353.69 LOAD: AVG 0.119086 MAX 0.165727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 7353.69 LOAD: AVG 0.119086 MAX 0.165727 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: TIME 7353.69 LOAD: AVG 0.119086 MAX 0.165727 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.184 MB LDB: ============== END OF LOAD BALANCING =============== 7353.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7353.69 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2685000 WRITING COORDINATES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2685000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2685000 -178.012 -87.6277 -60.4616 -87.6285 -352.975 142.489 -60.4615 142.49 -1.89107 GPRESSURE: 2685000 -143.108 -95.7008 2.79089 -158.62 -292.694 158.72 -118.311 171.243 11.8944 PRESSAVG: 2685000 -16.1345 -29.6743 3.38817 -29.6743 -17.7146 25.2178 3.3882 25.2178 28.2965 GPRESSAVG: 2685000 -15.6185 -29.5375 3.55032 -30.1132 -17.9692 25.6404 3.33987 24.8984 28.0093 TIMING: 2685000 CPU: 7352.81, 0.00341776/step Wall: 7352.81, 0.00341776/step, 2.19781 hours remaining, 209.242188 MB of memory in use. ENERGY: 2685000 604.0078 1783.8919 1739.1320 91.8594 -211700.8056 17987.7000 0.0000 0.0000 34516.4000 -154977.8145 299.3441 -189494.2145 -154882.9513 300.2403 -177.6260 -141.3026 563281.0274 -1.8509 -1.8595 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2685000 PRESSURE: 2686000 -57.7273 -44.7357 97.7393 -44.7351 -193.773 -45.7021 97.7408 -45.7014 -50.5514 GPRESSURE: 2686000 9.81788 -61.9863 82.3729 1.87265 -153.774 -20.4223 193.72 -112.7 -55.3718 PRESSAVG: 2686000 1.39916 -11.8336 17.2613 -11.8336 -3.69859 14.176 17.2614 14.176 0.750927 GPRESSAVG: 2686000 1.42747 -12.2113 16.8324 -11.3455 -3.27547 13.8055 17.2994 14.5745 0.582734 TIMING: 2686000 CPU: 7355.73, 0.00291433/step Wall: 7355.73, 0.00291433/step, 1.87327 hours remaining, 209.242188 MB of memory in use. ENERGY: 2686000 587.4846 1811.2172 1725.6183 112.1017 -212163.0069 18122.8080 0.0000 0.0000 34288.5103 -155515.2667 297.3677 -189803.7769 -155414.9272 299.2965 -100.6839 -66.4425 563109.8651 -0.5162 -0.4218 PRESSURE: 2687000 -131.941 -4.21919 152.985 -4.21945 -22.1551 -163.451 152.985 -163.45 -339.29 GPRESSURE: 2687000 -118.382 -61.8945 102.973 93.4284 -15.3078 -100.423 135.097 -208.298 -274.379 PRESSAVG: 2687000 16.3703 -15.615 -5.29036 -15.6149 -7.77632 -4.07079 -5.29034 -4.07079 -9.51431 GPRESSAVG: 2687000 16.3659 -15.2803 -5.18441 -15.8336 -7.81679 -4.19076 -5.30847 -4.01759 -9.60368 TIMING: 2687000 CPU: 7358.3, 0.0025755/step Wall: 7358.3, 0.0025755/step, 1.65476 hours remaining, 209.242188 MB of memory in use. ENERGY: 2687000 622.8392 1768.7303 1743.8872 101.2478 -212393.0155 18242.7889 0.0000 0.0000 34422.4524 -155491.0697 298.5294 -189913.5221 -155396.8496 298.5837 -164.4617 -136.0228 563307.1892 -0.3068 -0.3515 PRESSURE: 2688000 70.6052 -166.206 21.3456 -166.204 133.474 -61.0276 21.3453 -61.028 -5.40346 GPRESSURE: 2688000 70.4263 -175.262 38.201 -167.713 240.874 -31.8341 37.7116 -6.44364 -14.9451 PRESSAVG: 2688000 -19.4337 8.65352 10.7175 8.6535 24.0093 -12.3109 10.7175 -12.3109 -22.0679 GPRESSAVG: 2688000 -19.798 8.39377 10.596 9.04857 24.3344 -12.1763 10.5835 -11.9867 -22.2365 TIMING: 2688000 CPU: 7360.88, 0.00257801/step Wall: 7360.88, 0.00257801/step, 1.65565 hours remaining, 209.242188 MB of memory in use. ENERGY: 2688000 599.1513 1789.7824 1758.4147 94.3442 -212623.6109 18331.5067 0.0000 0.0000 34582.6701 -155467.7415 299.9188 -190050.4116 -155375.9283 298.5751 66.2251 98.7852 560824.8124 -5.8307 -5.9000 LDB: ============= START OF LOAD BALANCING ============== 7364.91 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7364.91 LDB: =============== DONE WITH MIGRATION ================ 7364.91 LDB: ============= START OF LOAD BALANCING ============== 7365.17 LDB: Largest compute 5786 load 0.020069 is 16.9% of average load 0.119035 LDB: Average compute 0.001348 is 1.1% of average load 0.119035 LDB: TIME 7365.17 LOAD: AVG 0.119035 MAX 0.164409 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.551 MB LDB: TIME 7365.17 LOAD: AVG 0.119035 MAX 0.164409 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.754 MB LDB: TIME 7365.17 LOAD: AVG 0.119035 MAX 0.164409 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.754 MB LDB: ============== END OF LOAD BALANCING =============== 7365.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7365.18 PRESSURE: 2689000 209.703 71.6772 -15.8647 71.6771 -194.008 -0.662287 -15.8637 -0.662512 -160.26 GPRESSURE: 2689000 206.258 182.064 39.2947 -12.4238 -174.218 -61.3794 -72.1467 -29.5898 -75.0159 PRESSAVG: 2689000 20.7661 16.4357 -0.328343 16.4357 -3.61764 17.0498 -0.328352 17.0498 -20.1028 GPRESSAVG: 2689000 21.0118 17.1102 -0.236675 15.9446 -3.94537 17.7759 -0.176286 16.3637 -19.8029 TIMING: 2689000 CPU: 7363.47, 0.00258821/step Wall: 7363.47, 0.00258821/step, 1.66149 hours remaining, 209.945312 MB of memory in use. ENERGY: 2689000 597.3415 1763.0541 1755.8365 115.6272 -212427.3629 18319.5612 0.0000 0.0000 34588.4423 -155287.5002 299.9689 -189875.9425 -155194.0069 299.1286 -48.1883 -14.3251 559958.6537 -0.9848 -0.9122 PRESSURE: 2690000 -149.392 -132.764 -97.6691 -132.763 -106.541 -41.327 -97.6688 -41.3273 204.111 GPRESSURE: 2690000 -128.941 -222.27 -84.0314 -90.6017 -53.8262 -59.3087 -128.531 -2.28166 232.873 PRESSAVG: 2690000 26.7282 -29.0512 4.09366 -29.0511 12.3773 -13.6692 4.09364 -13.6692 -40.275 GPRESSAVG: 2690000 26.6594 -29.7941 4.55996 -28.6214 12.3625 -13.9138 3.85201 -13.3751 -40.2413 TIMING: 2690000 CPU: 7366.05, 0.00257996/step Wall: 7366.05, 0.00257996/step, 1.65548 hours remaining, 210.015625 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: 2690000 576.5320 1735.4696 1728.1613 96.6278 -212365.3282 18181.8414 0.0000 0.0000 34723.1835 -155323.5127 301.1375 -190046.6961 -155222.0619 299.6838 -17.2741 16.7018 560749.3821 -0.3898 -0.4064 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 -130.818 23.6787 183.119 23.6791 -157.96 69.9182 183.119 69.9175 -321.136 GPRESSURE: 2691000 -138.26 147.444 132.971 44.8874 -133.942 130.964 198.118 -55.6959 -247.161 PRESSAVG: 2691000 -32.5963 25.2611 -20.0561 25.2611 26.9213 -2.91595 -20.0561 -2.91591 15.3419 GPRESSAVG: 2691000 -32.7195 25.826 -20.3797 25.3631 26.9773 -2.76572 -20.382 -3.30421 15.3219 TIMING: 2691000 CPU: 7368.68, 0.00263362/step Wall: 7368.68, 0.00263362/step, 1.68917 hours remaining, 210.015625 MB of memory in use. ENERGY: 2691000 633.6809 1731.0727 1720.9387 90.4412 -212252.8353 18148.3693 0.0000 0.0000 34428.3293 -155500.0032 298.5803 -189928.3325 -155409.6896 298.9156 -203.3049 -173.1205 562820.4548 3.2223 3.1932 PRESSURE: 2692000 12.4186 10.1394 -23.0901 10.139 -61.2551 133.885 -23.0906 133.884 -93.4935 GPRESSURE: 2692000 -2.33806 -19.8825 -18.5817 83.6547 -43.9997 149.974 -42.9477 117.299 1.20184 PRESSAVG: 2692000 51.1341 -16.4951 -14.1983 -16.4952 -46.9816 17.7776 -14.1983 17.7776 3.47676 GPRESSAVG: 2692000 50.881 -16.6296 -14.1757 -16.7225 -46.6976 17.1542 -13.4688 18.2676 3.44933 TIMING: 2692000 CPU: 7371.25, 0.00256727/step Wall: 7371.25, 0.00256727/step, 1.6459 hours remaining, 210.015625 MB of memory in use. ENERGY: 2692000 631.4515 1741.7285 1705.5219 98.4871 -212369.2487 18228.4344 0.0000 0.0000 34402.6196 -155561.0057 298.3574 -189963.6252 -155472.9026 298.5828 -47.4434 -15.0453 561249.9163 2.5431 2.5442 LDB: ============= START OF LOAD BALANCING ============== 7375.28 LDB: ============== END OF LOAD BALANCING =============== 7375.28 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7375.28 LDB: ============= START OF LOAD BALANCING ============== 7375.54 LDB: Largest compute 5843 load 0.021197 is 17.8% of average load 0.119094 LDB: Average compute 0.001348 is 1.1% of average load 0.119094 LDB: TIME 7375.54 LOAD: AVG 0.119094 MAX 0.166184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.977 MB LDB: TIME 7375.54 LOAD: AVG 0.119094 MAX 0.166184 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 7375.54 LOAD: AVG 0.119094 MAX 0.166184 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: ============== END OF LOAD BALANCING =============== 7375.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7375.55 PRESSURE: 2693000 191.469 -127.444 57.7208 -127.445 -54.9127 42.9679 57.7209 42.9679 -98.0124 GPRESSURE: 2693000 165.6 -173.615 70.3205 -136.112 9.38814 56.577 97.3318 88.0072 -45.758 PRESSAVG: 2693000 5.61925 -4.09781 5.8171 -4.09777 24.7508 28.6315 5.81711 28.6315 -17.8702 GPRESSAVG: 2693000 5.77967 -4.34639 6.33156 -4.04052 24.6541 28.8009 5.39711 28.5034 -17.9142 TIMING: 2693000 CPU: 7373.83, 0.00258352/step Wall: 7373.83, 0.00258352/step, 1.65561 hours remaining, 210.476562 MB of memory in use. ENERGY: 2693000 610.8626 1766.6711 1755.5184 100.0535 -212500.5589 18253.4949 0.0000 0.0000 34542.3923 -155471.5661 299.5695 -190013.9584 -155374.2268 298.7996 12.8479 43.0766 561648.2341 4.1666 4.1732 PRESSURE: 2694000 156.138 16.3477 73.3257 16.3497 15.506 -18.332 73.325 -18.3329 226.786 GPRESSURE: 2694000 189.543 -39.7045 92.8433 18.0582 31.316 63.9429 23.4283 -11.503 274.394 PRESSAVG: 2694000 34.6278 22.0073 9.22317 22.0074 23.5075 23.4201 9.22315 23.4201 -52.5733 GPRESSAVG: 2694000 34.5052 22.0626 9.23058 22.3341 23.5849 23.5871 8.75835 23.4058 -52.6643 TIMING: 2694000 CPU: 7376.4, 0.00257107/step Wall: 7376.4, 0.00257107/step, 1.64691 hours remaining, 210.476562 MB of memory in use. ENERGY: 2694000 622.0534 1785.5519 1740.6949 98.8557 -212921.9944 18441.0181 0.0000 0.0000 34618.3428 -155615.4777 300.2282 -190233.8205 -155525.7883 298.8730 132.8098 165.0845 559779.8330 1.8540 1.8086 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: 2695000 -159.468 47.788 -92.8035 47.7885 -64.9328 -35.9782 -92.805 -35.9781 15.728 GPRESSURE: 2695000 -131.734 13.9351 -92.8688 88.9239 -6.43451 31.4309 -138.867 29.1337 20.3473 PRESSAVG: 2695000 -2.13367 -29.3988 11.2253 -29.3987 0.539193 44.3257 11.2252 44.3257 28.0028 GPRESSAVG: 2695000 -2.20226 -28.9095 11.0017 -29.4082 0.569288 44.2277 11.3832 44.5614 28.1384 TIMING: 2695000 CPU: 7378.99, 0.00258835/step Wall: 7378.99, 0.00258835/step, 1.65726 hours remaining, 210.476562 MB of memory in use. ENERGY: 2695000 601.5626 1787.6535 1722.3333 106.0476 -212580.7868 18323.6837 0.0000 0.0000 34239.3538 -155800.1523 296.9414 -190039.5061 -155706.4551 298.7804 -69.5576 -39.2737 563534.1577 8.8028 8.8351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2695000 PRESSURE: 2696000 267.295 -8.82339 -45.2627 -8.82299 14.4754 62.2948 -45.2634 62.2955 -251.423 GPRESSURE: 2696000 183.401 -98.7634 -6.7704 44.1242 91.4905 152.324 -78.7167 24.8429 -155.001 PRESSAVG: 2696000 0.0954576 -4.39684 -27.4424 -4.3968 26.439 4.76778 -27.4424 4.76781 -16.4652 GPRESSAVG: 2696000 0.0763453 -3.9339 -27.8065 -4.98402 26.171 4.36769 -27.0615 5.18924 -16.4578 TIMING: 2696000 CPU: 7381.57, 0.00257674/step Wall: 7381.57, 0.00257674/step, 1.64912 hours remaining, 210.476562 MB of memory in use. ENERGY: 2696000 605.4832 1786.5908 1711.1732 103.3723 -212470.1549 18300.0303 0.0000 0.0000 34653.3922 -155310.1128 300.5322 -189963.5050 -155229.0935 298.3793 10.1159 39.9634 561495.6391 3.3564 3.2632 LDB: ============= START OF LOAD BALANCING ============== 7385.6 LDB: ============== END OF LOAD BALANCING =============== 7385.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7385.6 LDB: ============= START OF LOAD BALANCING ============== 7385.85 LDB: Largest compute 5842 load 0.021194 is 17.8% of average load 0.119112 LDB: Average compute 0.001344 is 1.1% of average load 0.119112 LDB: TIME 7385.86 LOAD: AVG 0.119112 MAX 0.164562 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.277 MB LDB: TIME 7385.86 LOAD: AVG 0.119112 MAX 0.164562 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: TIME 7385.86 LOAD: AVG 0.119112 MAX 0.164562 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.352 MB LDB: ============== END OF LOAD BALANCING =============== 7385.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7385.86 PRESSURE: 2697000 -84.6111 36.7006 -64.2008 36.7014 62.7214 13.8683 -64.2001 13.8694 253.238 GPRESSURE: 2697000 -34.1423 75.0539 -67.4066 -13.1099 103.243 62.0131 -58.6359 -48.9621 256.284 PRESSAVG: 2697000 -9.75127 -2.6581 -0.461466 -2.65808 32.939 -19.7602 -0.461485 -19.7601 -40.4421 GPRESSAVG: 2697000 -10.0574 -2.64284 -0.0438694 -2.03635 32.6282 -19.6698 -0.464225 -19.9599 -40.2943 TIMING: 2697000 CPU: 7384.16, 0.00258956/step Wall: 7384.16, 0.00258956/step, 1.6566 hours remaining, 207.824219 MB of memory in use. ENERGY: 2697000 576.2922 1793.3348 1708.7300 95.8609 -212357.3294 18347.5081 0.0000 0.0000 34449.1289 -155386.4745 298.7607 -189835.6034 -155299.7517 299.1345 77.1160 108.4616 561667.2481 -5.7515 -5.9078 PRESSURE: 2698000 -121.178 25.428 -40.9764 25.4282 -1.80403 -44.0838 -40.976 -44.0846 -74.9184 GPRESSURE: 2698000 -119.353 34.9183 28.7884 -74.7503 55.4532 -57.3715 -109.805 17.8177 -48.8415 PRESSAVG: 2698000 12.2324 52.9211 -11.3602 52.9212 14.6185 12.0784 -11.3602 12.0783 -9.04623 GPRESSAVG: 2698000 12.0756 52.505 -11.671 52.9119 14.7399 11.9764 -11.0093 11.852 -8.90145 TIMING: 2698000 CPU: 7386.74, 0.00257793/step Wall: 7386.74, 0.00257793/step, 1.64844 hours remaining, 207.824219 MB of memory in use. ENERGY: 2698000 593.2699 1828.2517 1716.5387 105.6389 -212149.8319 18082.0014 0.0000 0.0000 34575.5291 -155248.6022 299.8569 -189824.1314 -155146.1149 299.5156 -65.9667 -37.5804 562465.1555 5.9349 5.9713 PRESSURE: 2699000 -181.97 -11.6518 104.876 -11.6511 -88.347 48.7771 104.877 48.7782 -491.273 GPRESSURE: 2699000 -134.658 -65.3686 131.903 2.04147 -67.0679 45.0907 126.893 43.5292 -450.631 PRESSAVG: 2699000 -23.8617 -10.4997 2.49912 -10.4997 13.6465 4.41838 2.49914 4.41833 29.9281 GPRESSAVG: 2699000 -23.375 -9.98149 2.36738 -10.7022 13.5816 4.55326 2.6027 4.36171 29.8785 TIMING: 2699000 CPU: 7389.33, 0.00258986/step Wall: 7389.33, 0.00258986/step, 1.65535 hours remaining, 207.824219 MB of memory in use. ENERGY: 2699000 599.4503 1750.3109 1717.6636 104.8309 -211972.1384 17956.4951 0.0000 0.0000 34412.3987 -155430.9888 298.4422 -189843.3875 -155334.2097 299.7808 -253.8631 -217.4525 562491.0259 6.5710 6.6950 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2700000 WRITING COORDINATES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2700000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2700000 -502.441 -31.431 122.764 -31.4324 115.682 -103.996 122.764 -103.995 -39.5122 GPRESSURE: 2700000 -424.479 -53.2852 146.017 18.4677 136.035 -126.426 157.933 -77.7338 -50.9138 PRESSAVG: 2700000 -9.57282 -15.2981 27.493 -15.298 2.83297 -5.21575 27.493 -5.21575 12.1735 GPRESSAVG: 2700000 -9.71487 -15.6583 27.4484 -15.6855 2.9199 -4.9589 27.4993 -5.69841 11.8452 TIMING: 2700000 CPU: 7391.92, 0.00259271/step Wall: 7391.92, 0.00259271/step, 1.65645 hours remaining, 207.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2700000 614.1141 1793.4711 1703.0270 99.6891 -212381.1643 18151.0569 0.0000 0.0000 34547.0572 -155472.7489 299.6100 -190019.8060 -155377.0400 298.8912 -142.0905 -113.1192 561440.3115 1.8112 1.6834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2700000 LDB: ============= START OF LOAD BALANCING ============== 7395.95 LDB: ============== END OF LOAD BALANCING =============== 7395.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7395.95 LDB: ============= START OF LOAD BALANCING ============== 7396.21 LDB: Largest compute 5842 load 0.022521 is 18.9% of average load 0.119076 LDB: Average compute 0.001350 is 1.1% of average load 0.119076 LDB: TIME 7396.22 LOAD: AVG 0.119076 MAX 0.164422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.426 MB LDB: TIME 7396.22 LOAD: AVG 0.119076 MAX 0.164422 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: TIME 7396.22 LOAD: AVG 0.119076 MAX 0.164422 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: ============== END OF LOAD BALANCING =============== 7396.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7396.22 PRESSURE: 2701000 -101.514 -130.56 -106.114 -130.559 82.25 -87.7007 -106.114 -87.7009 -171.578 GPRESSURE: 2701000 -30.712 -115.632 -137.537 -140.654 113.074 -36.1724 -144.201 -100.481 -174.648 PRESSAVG: 2701000 -49.8848 -11.5763 11.7957 -11.5763 17.1136 -20.5442 11.7957 -20.5442 34.8598 GPRESSAVG: 2701000 -49.971 -11.8714 11.9823 -11.3111 16.7482 -20.585 11.2796 -20.1041 35.3178 TIMING: 2701000 CPU: 7394.51, 0.00259222/step Wall: 7394.51, 0.00259222/step, 1.65542 hours remaining, 208.406250 MB of memory in use. ENERGY: 2701000 588.7961 1775.6822 1712.5280 104.7873 -212606.6278 18213.2939 0.0000 0.0000 34394.1488 -155817.3915 298.2839 -190211.5402 -155719.7952 298.6864 -63.6140 -30.7621 561195.1034 0.6962 0.6984 PRESSURE: 2702000 -59.3658 52.1296 69.162 52.1306 -181.523 -85.4529 69.1614 -85.4534 21.728 GPRESSURE: 2702000 -15.3976 43.5683 -33.9413 25.2632 -96.0591 -21.2967 208.66 -73.1592 1.13231 PRESSAVG: 2702000 -17.1865 20.8294 -5.10539 20.8294 -28.4687 -3.79149 -5.10541 -3.7915 36.0847 GPRESSAVG: 2702000 -17.1465 20.8775 -5.1988 20.6227 -28.1823 -3.34547 -5.24181 -4.33751 35.7811 TIMING: 2702000 CPU: 7397.1, 0.00259146/step Wall: 7397.1, 0.00259146/step, 1.65421 hours remaining, 208.609375 MB of memory in use. ENERGY: 2702000 616.8195 1758.1853 1720.3172 100.2593 -212480.8817 18063.2264 0.0000 0.0000 34495.7867 -155726.2873 299.1654 -190222.0740 -155633.8495 298.4493 -73.0534 -36.7748 560615.1049 -3.1901 -3.1825 PRESSURE: 2703000 -13.8107 181.711 192.615 181.712 144.647 20.9978 192.615 20.9988 -316.711 GPRESSURE: 2703000 14.9173 118.083 135.553 230.8 195.356 2.10227 213.483 -110.425 -301.633 PRESSAVG: 2703000 15.0214 -26.773 21.4281 -26.773 11.9533 -13.4254 21.4281 -13.4255 -27.5698 GPRESSAVG: 2703000 15.0001 -27.1288 21.335 -26.6404 11.7308 -13.444 21.5255 -13.4158 -27.2543 TIMING: 2703000 CPU: 7399.7, 0.00259884/step Wall: 7399.7, 0.00259884/step, 1.65821 hours remaining, 208.609375 MB of memory in use. ENERGY: 2703000 590.2851 1823.4173 1740.9763 103.8882 -212503.2463 18242.9883 0.0000 0.0000 34521.4773 -155480.2139 299.3882 -190001.6912 -155386.5470 298.4148 -61.9581 -30.4532 562411.3931 -0.1984 -0.1745 PRESSURE: 2704000 -70.8531 -25.0776 -18.9841 -25.0769 -47.3717 107.041 -18.9839 107.04 -69.0024 GPRESSURE: 2704000 -45.1179 -22.9383 16.5741 -8.98923 -28.0689 70.39 -60.9047 78.4393 -10.7357 PRESSAVG: 2704000 -32.2433 3.77301 18.4933 3.77301 16.7091 -14.436 18.4933 -14.436 3.63551 GPRESSAVG: 2704000 -32.5615 3.87961 18.7794 3.58457 16.9301 -14.7704 18.477 -14.7277 3.63211 TIMING: 2704000 CPU: 7402.28, 0.00257739/step Wall: 7402.28, 0.00257739/step, 1.6438 hours remaining, 208.609375 MB of memory in use. ENERGY: 2704000 604.9552 1787.1058 1734.4097 107.2131 -212522.5379 18216.8897 0.0000 0.0000 34493.2073 -155578.7571 299.1430 -190071.9644 -155490.7408 298.6905 -62.4091 -27.9741 561862.4399 -3.9662 -3.9998 LDB: ============= START OF LOAD BALANCING ============== 7406.31 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7406.31 LDB: =============== DONE WITH MIGRATION ================ 7406.31 LDB: ============= START OF LOAD BALANCING ============== 7406.57 LDB: Largest compute 5842 load 0.020571 is 17.3% of average load 0.119155 LDB: Average compute 0.001349 is 1.1% of average load 0.119155 LDB: TIME 7406.57 LOAD: AVG 0.119155 MAX 0.163226 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 7406.57 LOAD: AVG 0.119155 MAX 0.163226 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: TIME 7406.57 LOAD: AVG 0.119155 MAX 0.163226 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.059 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7406.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7406.58 PRESSURE: 2705000 -78.3616 -51.3467 -18.0169 -51.3461 -250.347 -61.964 -18.0181 -61.9613 55.1789 GPRESSURE: 2705000 -90.2145 -24.1665 -61.2253 -135.77 -139.309 -23.0626 9.56645 -81.7127 54.1382 PRESSAVG: 2705000 30.9897 0.209057 -2.89328 0.209032 -16.5947 -12.8202 -2.89327 -12.8202 -7.17631 GPRESSAVG: 2705000 31.4027 0.259827 -3.1843 -0.0291455 -16.6583 -12.9072 -2.66305 -12.5179 -7.55344 TIMING: 2705000 CPU: 7404.86, 0.0025837/step Wall: 7404.86, 0.0025837/step, 1.64711 hours remaining, 209.625000 MB of memory in use. ENERGY: 2705000 600.4338 1811.2064 1735.8841 101.5877 -212397.8791 18176.7907 0.0000 0.0000 34362.2342 -155609.7422 298.0071 -189971.9764 -155517.9151 298.1560 -91.1767 -58.4616 561205.5311 2.4062 2.3970 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 -42.1831 -133.26 -101.52 -133.26 61.4169 -130.007 -101.521 -130.006 -207.18 GPRESSURE: 2706000 33.4663 -86.7859 -87.1494 -154.835 36.1383 -74.2151 -107.159 -103.413 -169.848 PRESSAVG: 2706000 -10.6857 -12.9533 27.0066 -12.9533 -15.0219 1.42553 27.0066 1.42555 22.1517 GPRESSAVG: 2706000 -10.9022 -13.1346 27.5679 -12.5649 -14.9047 1.07719 26.5337 1.50476 22.1566 TIMING: 2706000 CPU: 7407.52, 0.00265873/step Wall: 7407.52, 0.00265873/step, 1.6942 hours remaining, 209.636719 MB of memory in use. ENERGY: 2706000 591.1798 1771.1746 1746.9314 106.5281 -212384.7527 18141.1973 0.0000 0.0000 34197.5354 -155830.2061 296.5788 -190027.7415 -155734.2224 298.6571 -62.6487 -33.4143 559732.8932 -1.1853 -1.2168 PRESSURE: 2707000 -106.078 -26.0602 -19.8263 -26.0587 13.6557 63.1245 -19.8251 63.1243 -85.7502 GPRESSURE: 2707000 -74.4562 22.9142 -41.7559 24.8692 40.7587 124.208 73.3682 11.0448 -44.3932 PRESSAVG: 2707000 -4.31202 -6.87183 2.463 -6.87184 4.53967 -11.1321 2.46301 -11.132 10.0634 GPRESSAVG: 2707000 -4.43258 -6.9792 1.78292 -6.67823 4.48429 -10.8927 2.94503 -11.0519 10.3398 TIMING: 2707000 CPU: 7410.1, 0.00258111/step Wall: 7410.1, 0.00258111/step, 1.64402 hours remaining, 209.636719 MB of memory in use. ENERGY: 2707000 577.3804 1796.4471 1729.1922 98.5043 -212081.5748 18105.9497 0.0000 0.0000 34327.5251 -155446.5759 297.7061 -189774.1010 -155354.3335 298.6781 -59.3909 -26.0303 562189.1198 3.4303 3.4638 PRESSURE: 2708000 -122.087 -51.643 35.96 -51.6426 -202.208 -75.749 35.9594 -75.7495 77.3775 GPRESSURE: 2708000 -54.4529 -73.7001 20.9424 -57.6734 -167.113 -76.2223 78.1317 -100.038 75.7362 PRESSAVG: 2708000 17.3279 -23.3919 -36.1877 -23.3919 -23.7126 -21.5074 -36.1876 -21.5074 11.7744 GPRESSAVG: 2708000 17.3832 -23.3154 -36.0324 -23.8381 -23.5792 -21.3523 -36.3624 -21.4906 11.5683 TIMING: 2708000 CPU: 7412.68, 0.0025742/step Wall: 7412.68, 0.0025742/step, 1.63891 hours remaining, 209.636719 MB of memory in use. ENERGY: 2708000 623.6044 1808.8922 1725.1592 105.3677 -212417.5265 18230.5758 0.0000 0.0000 34286.5276 -155637.3997 297.3505 -189923.9273 -155545.4877 298.9667 -82.3056 -48.6100 561019.0874 1.7966 1.7907 LDB: ============= START OF LOAD BALANCING ============== 7416.7 LDB: ============== END OF LOAD BALANCING =============== 7416.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7416.71 LDB: ============= START OF LOAD BALANCING ============== 7416.97 LDB: Largest compute 5842 load 0.019988 is 16.8% of average load 0.119064 LDB: Average compute 0.001337 is 1.1% of average load 0.119064 LDB: TIME 7416.97 LOAD: AVG 0.119064 MAX 0.164485 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.164 MB LDB: TIME 7416.97 LOAD: AVG 0.119064 MAX 0.164485 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: TIME 7416.97 LOAD: AVG 0.119064 MAX 0.164485 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.164 MB LDB: ============== END OF LOAD BALANCING =============== 7416.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7416.98 PRESSURE: 2709000 -147.065 -21.8754 25.2004 -21.8754 -121.404 303.081 25.2013 303.082 -86.8679 GPRESSURE: 2709000 -105.754 1.51433 19.9138 -12.811 -86.1399 299.717 46.4276 286.528 -57.7684 PRESSAVG: 2709000 7.28657 -6.62976 10.7807 -6.62979 18.9121 -28.9656 10.7807 -28.9656 -15.8301 GPRESSAVG: 2709000 7.60559 -6.95165 10.4388 -6.08618 18.8581 -29.2824 10.4942 -29.0008 -15.963 TIMING: 2709000 CPU: 7415.27, 0.00259502/step Wall: 7415.27, 0.00259502/step, 1.65144 hours remaining, 209.347656 MB of memory in use. ENERGY: 2709000 627.2594 1793.1775 1709.3079 108.4307 -212307.9424 18148.7191 0.0000 0.0000 34457.9859 -155463.0619 298.8375 -189921.0478 -155374.5697 299.1590 -118.4455 -83.2208 561007.1035 3.4562 3.5002 PRESSURE: 2710000 -345.212 -138.146 -86.0716 -138.145 -517.881 31.847 -86.0721 31.8478 -116.011 GPRESSURE: 2710000 -320.797 -154.326 -33.3069 -130.852 -460.851 14.5049 -64.5995 4.82861 -90.7864 PRESSAVG: 2710000 13.0823 -11.2593 -10.0193 -11.2593 -1.46244 -15.605 -10.0194 -15.605 -16.5987 GPRESSAVG: 2710000 13.232 -10.9958 -10.0428 -11.7126 -1.68207 -15.278 -9.60931 -15.6079 -16.5262 TIMING: 2710000 CPU: 7417.85, 0.00257551/step Wall: 7417.85, 0.00257551/step, 1.63831 hours remaining, 209.550781 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: 2710000 643.5862 1749.3496 1698.0952 104.9559 -211889.0746 17808.8225 0.0000 0.0000 34321.5294 -155562.7358 297.6541 -189884.2652 -155474.3592 298.2789 -326.3677 -290.8116 562529.4637 -1.6596 -1.6588 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 38.603 50.434 65.4478 50.4348 -45.6899 -198.099 65.4474 -198.101 -6.58104 GPRESSURE: 2711000 86.307 56.705 137.427 -6.19703 -16.2046 -150.345 60.2482 -232.156 24.0425 PRESSAVG: 2711000 25.4461 -31.2155 32.6468 -31.2155 -8.3556 -41.3904 32.6468 -41.3904 -20.8612 GPRESSAVG: 2711000 25.3173 -30.8945 32.5196 -31.0092 -7.937 -41.8394 32.6344 -41.4297 -21.1562 TIMING: 2711000 CPU: 7420.43, 0.00258587/step Wall: 7420.43, 0.00258587/step, 1.64418 hours remaining, 209.550781 MB of memory in use. ENERGY: 2711000 588.7919 1731.5608 1740.3385 109.9745 -212369.7021 18237.1078 0.0000 0.0000 34528.1647 -155433.7640 299.4461 -189961.9286 -155342.4127 298.6264 -4.5560 31.3816 560784.3990 -1.2569 -1.2586 PRESSURE: 2712000 139.681 -147.822 33.5997 -147.823 115.792 27.8355 33.6002 27.8374 222.442 GPRESSURE: 2712000 212.017 -108.718 48.8077 -100.82 134.767 54.0798 58.4123 26.7808 224.503 PRESSAVG: 2712000 22.808 9.8632 -16.2845 9.86314 -8.58859 -0.329617 -16.2845 -0.329611 -13.2318 GPRESSAVG: 2712000 22.5552 9.62024 -16.0637 9.8987 -8.44028 -0.133645 -16.2815 -0.179013 -13.2662 TIMING: 2712000 CPU: 7423.01, 0.00257273/step Wall: 7423.01, 0.00257273/step, 1.63511 hours remaining, 209.550781 MB of memory in use. ENERGY: 2712000 615.5386 1712.2335 1722.1617 99.9498 -212781.0406 18657.1654 0.0000 0.0000 34666.0326 -155307.9590 300.6418 -189973.9916 -155220.1600 299.4247 159.3047 190.4289 562074.9654 0.3292 0.2829 LDB: ============= START OF LOAD BALANCING ============== 7427.04 LDB: ============== END OF LOAD BALANCING =============== 7427.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7427.04 LDB: ============= START OF LOAD BALANCING ============== 7427.3 LDB: Largest compute 5842 load 0.021311 is 17.9% of average load 0.119090 LDB: Average compute 0.001343 is 1.1% of average load 0.119090 LDB: TIME 7427.3 LOAD: AVG 0.11909 MAX 0.162545 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.383 MB LDB: TIME 7427.3 LOAD: AVG 0.11909 MAX 0.162545 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: TIME 7427.3 LOAD: AVG 0.11909 MAX 0.162545 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.586 MB LDB: ============== END OF LOAD BALANCING =============== 7427.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7427.31 PRESSURE: 2713000 -59.244 29.864 -25.8613 29.8628 -244.154 -31.0458 -25.8611 -31.0464 -198.536 GPRESSURE: 2713000 12.9841 25.5606 -22.3167 91.0075 -281.483 -14.5209 11.2 -13.1848 -144.716 PRESSAVG: 2713000 -4.00813 -17.9994 5.78463 -17.9994 -0.776265 -3.88104 5.78461 -3.88107 2.63064 GPRESSAVG: 2713000 -4.03249 -18.0879 6.07067 -17.9345 -1.26602 -3.8416 5.74286 -3.87155 3.02023 TIMING: 2713000 CPU: 7425.6, 0.00258963/step Wall: 7425.6, 0.00258963/step, 1.64514 hours remaining, 208.769531 MB of memory in use. ENERGY: 2713000 612.2783 1736.0059 1719.8617 101.7612 -212222.4802 18244.8134 0.0000 0.0000 34501.2442 -155306.5155 299.2127 -189807.7597 -155220.4692 299.3313 -167.3112 -137.7383 563880.2667 -0.7179 -0.7594 PRESSURE: 2714000 -217.771 49.3894 -103.782 49.3887 -49.514 -51.9429 -103.781 -51.9426 -197.911 GPRESSURE: 2714000 -184.224 102.788 -96.0171 -25.1999 -52.9999 -80.8086 -195.103 34.1752 -131.173 PRESSAVG: 2714000 -11.2741 -4.37447 -3.45507 -4.37447 0.323743 -38.3997 -3.45509 -38.3998 13.86 GPRESSAVG: 2714000 -11.367 -3.85002 -3.46336 -4.50775 0.238734 -38.8465 -3.8879 -38.2729 13.9066 TIMING: 2714000 CPU: 7428.16, 0.0025681/step Wall: 7428.16, 0.0025681/step, 1.63074 hours remaining, 208.972656 MB of memory in use. ENERGY: 2714000 575.1399 1781.9069 1704.1355 94.5359 -211978.6654 17996.0911 0.0000 0.0000 34610.5317 -155216.3244 300.1605 -189826.8561 -155119.7338 299.5729 -155.0654 -122.7991 563928.9806 0.9699 0.9261 PRESSURE: 2715000 421.672 35.3738 -71.4003 35.3733 -61.1786 -50.7026 -71.4014 -50.703 195.768 GPRESSURE: 2715000 430.821 112.376 -27.2704 -50.5513 -36.179 -0.794819 -79.0924 -129.034 258.254 PRESSAVG: 2715000 -16.3149 6.31384 36.5757 6.31381 17.1656 -17.8476 36.5757 -17.8476 19.0902 GPRESSAVG: 2715000 -16.5488 5.63661 36.2755 6.59998 17.3161 -17.935 36.6975 -17.7961 19.0956 TIMING: 2715000 CPU: 7430.75, 0.00258384/step Wall: 7430.75, 0.00258384/step, 1.64002 hours remaining, 208.972656 MB of memory in use. ENERGY: 2715000 611.3941 1768.2881 1714.2339 123.9781 -212516.7262 18531.6432 0.0000 0.0000 34514.8551 -155252.3338 299.3307 -189767.1889 -155151.4188 299.6378 185.4206 217.6319 561191.9739 6.6470 6.6210 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 132.354 -188.727 155.242 -188.727 145.272 -63.3986 155.241 -63.3982 -8.85114 GPRESSURE: 2716000 181.018 -278.132 126.503 -241.746 196.616 64.8985 162.537 -99.5134 -7.50277 PRESSAVG: 2716000 38.8481 5.19109 24.442 5.19106 -5.67858 -14.8974 24.442 -14.8975 -16.0017 GPRESSAVG: 2716000 38.7973 5.19325 24.5553 5.24734 -5.58431 -14.8234 24.2729 -15.6274 -16.0547 TIMING: 2716000 CPU: 7433.35, 0.00259864/step Wall: 7433.35, 0.00259864/step, 1.64869 hours remaining, 208.972656 MB of memory in use. ENERGY: 2716000 594.3970 1756.7582 1699.6282 106.0880 -212250.2598 18253.7512 0.0000 0.0000 34765.2239 -155074.4133 301.5021 -189839.6372 -154975.5768 299.3982 89.5918 123.3771 561761.6866 5.7226 5.7194 LDB: ============= START OF LOAD BALANCING ============== 7437.38 LDB: ============== END OF LOAD BALANCING =============== 7437.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7437.38 LDB: ============= START OF LOAD BALANCING ============== 7437.64 LDB: Largest compute 5842 load 0.021932 is 18.4% of average load 0.119054 LDB: Average compute 0.001340 is 1.1% of average load 0.119054 LDB: TIME 7437.64 LOAD: AVG 0.119054 MAX 0.163641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.828 MB LDB: TIME 7437.64 LOAD: AVG 0.119054 MAX 0.163641 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.031 MB LDB: TIME 7437.64 LOAD: AVG 0.119054 MAX 0.163641 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.031 MB LDB: ============== END OF LOAD BALANCING =============== 7437.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7437.65 PRESSURE: 2717000 -187.545 30.6025 -59.9243 30.6042 -107.268 150.712 -59.9245 150.713 89.274 GPRESSURE: 2717000 -177.653 14.3582 -18.5748 -53.9176 -5.14228 184.96 -49.742 79.7612 85.2124 PRESSAVG: 2717000 26.0319 16.745 9.05285 16.745 -6.9773 28.1576 9.05279 28.1577 -24.4994 GPRESSAVG: 2717000 26.5707 17.1575 9.05971 16.11 -6.91017 28.256 8.80232 28.2272 -24.8876 TIMING: 2717000 CPU: 7435.94, 0.00259438/step Wall: 7435.94, 0.00259438/step, 1.64527 hours remaining, 210.492188 MB of memory in use. ENERGY: 2717000 604.6274 1765.1032 1713.4932 105.9172 -212392.9531 18199.8879 0.0000 0.0000 34600.3776 -155403.5466 300.0724 -190003.9242 -155306.6399 299.4047 -68.5130 -32.5275 560664.1855 -1.8149 -1.7424 PRESSURE: 2718000 -189.465 -12.9716 -30.7146 -12.9712 152.242 45.9304 -30.7144 45.9305 -313.859 GPRESSURE: 2718000 -149.654 -2.57505 -28.1407 16.0563 184.205 53.1735 16.7291 54.4892 -284.006 PRESSAVG: 2718000 16.7238 16.7059 35.3138 16.7059 28.1088 8.2733 35.3138 8.27335 -22.655 GPRESSAVG: 2718000 16.5662 16.4991 35.3351 16.9029 28.1215 8.1391 35.8735 9.14216 -22.4379 TIMING: 2718000 CPU: 7438.51, 0.00257239/step Wall: 7438.51, 0.00257239/step, 1.63061 hours remaining, 210.695312 MB of memory in use. ENERGY: 2718000 571.7250 1752.3209 1741.8762 94.1758 -212038.3970 17990.1825 0.0000 0.0000 34407.4293 -155480.6874 298.3991 -189888.1167 -155388.8505 298.9846 -117.0276 -83.1516 562612.7757 7.3925 7.4166 PRESSURE: 2719000 -313.806 -129.905 -12.9962 -129.905 48.1366 89.9408 -12.9955 89.9406 -50.4868 GPRESSURE: 2719000 -256.303 -151.201 -35.8486 -184.009 61.3707 61.4722 -14.7458 79.0189 -11.7161 PRESSAVG: 2719000 10.0335 20.4626 -17.3561 20.4627 34.4963 12.4772 -17.3561 12.4771 -23.7542 GPRESSAVG: 2719000 9.94406 21.1586 -17.6345 19.5791 35.0557 12.3732 -17.5547 12.3907 -23.9401 TIMING: 2719000 CPU: 7441.08, 0.00256866/step Wall: 7441.08, 0.00256866/step, 1.62753 hours remaining, 210.695312 MB of memory in use. ENERGY: 2719000 580.7368 1733.8680 1725.1545 93.9349 -212256.9747 18139.7149 0.0000 0.0000 34469.0349 -155514.5307 298.9333 -189983.5656 -155424.0634 299.3983 -105.3853 -68.8830 559552.7728 6.9252 7.0199 PRESSURE: 2720000 -188.228 25.452 -18.1322 25.4529 -69.2472 -145.83 -18.1325 -145.83 95.1338 GPRESSURE: 2720000 -163 59.7166 -24.2342 42.8684 -13.766 -89.8349 -74.3783 -168.21 116.088 PRESSAVG: 2720000 9.56877 24.9721 -0.70257 24.9721 21.6954 -20.9444 -0.702541 -20.9443 -14.2291 GPRESSAVG: 2720000 9.7254 24.654 -0.347318 25.6794 21.6021 -20.6758 -0.89374 -21.4459 -14.2617 TIMING: 2720000 CPU: 7443.66, 0.00257325/step Wall: 7443.66, 0.00257325/step, 1.62973 hours remaining, 210.695312 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: 2720000 576.7377 1746.4660 1742.8649 115.7568 -212287.7096 18224.8287 0.0000 0.0000 34197.2034 -155683.8519 296.5759 -189881.0554 -155593.6337 298.8452 -54.1139 -20.2262 560004.8199 5.6784 5.6886 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 ============== 7447.79 LDB: ============== END OF LOAD BALANCING =============== 7447.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7447.79 LDB: ============= START OF LOAD BALANCING ============== 7448.05 LDB: Largest compute 5842 load 0.022497 is 18.9% of average load 0.119032 LDB: Average compute 0.001346 is 1.1% of average load 0.119032 LDB: TIME 7448.05 LOAD: AVG 0.119032 MAX 0.165783 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.453 MB LDB: TIME 7448.05 LOAD: AVG 0.119032 MAX 0.165783 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: TIME 7448.05 LOAD: AVG 0.119032 MAX 0.165783 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.473 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7448.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7448.06 PRESSURE: 2721000 -25.3161 116.709 -61.731 116.709 92.4129 31.4803 -61.7308 31.4821 -101.869 GPRESSURE: 2721000 -36.7303 131.865 -44.8353 -16.3071 169.115 59.4404 22.3128 -3.49222 -62.5934 PRESSAVG: 2721000 -30.5651 5.97377 -8.32464 5.97377 11.6043 23.0171 -8.32465 23.0171 15.7239 GPRESSAVG: 2721000 -30.7254 5.70166 -8.70223 5.95662 11.6069 22.8604 -8.12279 23.1226 15.8188 TIMING: 2721000 CPU: 7446.34, 0.00268872/step Wall: 7446.34, 0.00268872/step, 1.70211 hours remaining, 210.332031 MB of memory in use. ENERGY: 2721000 581.0837 1810.9584 1717.3441 104.0649 -212620.3497 18216.2174 0.0000 0.0000 34439.9251 -155750.7561 298.6809 -190190.6811 -155665.5532 297.8097 -11.5906 23.2638 560289.3273 -1.0789 -1.0999 PRESSURE: 2722000 -34.8535 126.633 -101.758 126.631 1.29356 -64.1187 -101.757 -64.1163 -11.7362 GPRESSURE: 2722000 -50.6168 147.96 -125.987 140.65 68.625 -61.8474 -88.2345 -66.2207 31.9989 PRESSAVG: 2722000 -25.8089 -22.3837 0.537361 -22.3836 12.0565 -26.764 0.537352 -26.7641 13.0271 GPRESSAVG: 2722000 -25.8689 -22.735 0.615995 -22.0424 12.0785 -26.6471 0.541503 -26.5012 12.9854 TIMING: 2722000 CPU: 7448.92, 0.0025718/step Wall: 7448.92, 0.0025718/step, 1.62738 hours remaining, 210.535156 MB of memory in use. ENERGY: 2722000 605.1988 1734.5499 1716.8490 100.3359 -212572.2162 18424.3652 0.0000 0.0000 34344.6784 -155646.2390 297.8549 -189990.9174 -155555.4345 298.0702 -15.0987 16.6690 562062.6823 -0.2418 -0.2683 PRESSURE: 2723000 -396.954 -66.319 -54.7672 -66.319 -284.526 -26.12 -54.7663 -26.1208 -240.643 GPRESSURE: 2723000 -333.678 -55.3321 66.1953 -79.9523 -203.431 -18.3637 -148.196 30.9704 -267.543 PRESSAVG: 2723000 -40.2279 16.4219 14.1286 16.4219 17.7751 -3.36252 14.1286 -3.3625 16.8991 GPRESSAVG: 2723000 -39.8283 16.864 14.1306 16.2657 17.5939 -3.3834 13.9704 -3.36357 16.6675 TIMING: 2723000 CPU: 7451.5, 0.00258333/step Wall: 7451.5, 0.00258333/step, 1.63395 hours remaining, 210.535156 MB of memory in use. ENERGY: 2723000 623.9173 1814.9235 1735.6825 113.9438 -212094.4679 17831.1115 0.0000 0.0000 34748.5792 -155226.3101 301.3577 -189974.8893 -155142.7227 298.6453 -307.3742 -268.2176 562061.2273 -1.8512 -1.8556 PRESSURE: 2724000 -126.244 7.56441 -112.61 7.56447 82.4704 -177.001 -112.611 -177.001 175.926 GPRESSURE: 2724000 -63.551 -8.10536 -122.714 24.8235 119.024 -247.817 -58.5489 -137.608 173.395 PRESSAVG: 2724000 3.93108 0.304779 -4.67015 0.304794 -4.6332 -13.3973 -4.67014 -13.3973 -3.767 GPRESSAVG: 2724000 3.92056 0.482986 -5.172 0.0662772 -4.62877 -13.6092 -4.25959 -13.3673 -3.74361 TIMING: 2724000 CPU: 7454.07, 0.00257392/step Wall: 7454.07, 0.00257392/step, 1.62729 hours remaining, 210.535156 MB of memory in use. ENERGY: 2724000 596.4255 1770.0882 1701.2537 100.7594 -212488.5516 18525.6602 0.0000 0.0000 34491.8187 -155302.5459 299.1309 -189794.3647 -155212.9357 299.6288 44.0508 76.2893 563569.7374 -1.4897 -1.4839 LDB: ============= START OF LOAD BALANCING ============== 7458.1 LDB: ============== END OF LOAD BALANCING =============== 7458.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7458.11 LDB: ============= START OF LOAD BALANCING ============== 7458.36 LDB: Largest compute 5842 load 0.022351 is 18.8% of average load 0.118978 LDB: Average compute 0.001355 is 1.1% of average load 0.118978 LDB: TIME 7458.37 LOAD: AVG 0.118978 MAX 0.163226 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.266 MB LDB: TIME 7458.37 LOAD: AVG 0.118978 MAX 0.163226 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: TIME 7458.37 LOAD: AVG 0.118978 MAX 0.163226 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.266 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7458.37 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7458.37 WRITING VELOCITIES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2725000 WRITING COORDINATES TO RESTART FILE AT STEP 2725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2725000 -324.54 2.13618 -126.811 2.13633 22.0326 38.2183 -126.812 38.2183 -174.706 GPRESSURE: 2725000 -254.203 -132.73 -140.484 19.5158 32.1767 -28.5053 -41.8248 58.376 -149.26 PRESSAVG: 2725000 13.0096 -0.648902 21.1868 -0.64885 49.3404 -28.9014 21.1868 -28.9014 -44.1757 GPRESSAVG: 2725000 12.7612 -1.01819 22.0476 -0.742687 49.3364 -28.2319 20.6676 -29.3771 -43.9373 TIMING: 2725000 CPU: 7457.95, 0.00387254/step Wall: 7457.95, 0.00387254/step, 2.44723 hours remaining, 208.410156 MB of memory in use. ENERGY: 2725000 618.6787 1794.6737 1698.8153 116.9660 -212136.1938 18100.6351 0.0000 0.0000 34949.8830 -154856.5420 303.1035 -189806.4250 -154759.9278 299.4644 -159.0712 -123.7621 563367.7518 6.0581 6.0534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2725000 PRESSURE: 2726000 -84.9183 -97.2395 15.1283 -97.2389 -295.183 -37.2077 15.1273 -37.2093 -331.773 GPRESSURE: 2726000 -152.895 1.22916 -27.7456 -163.119 -186.85 73.9969 3.94173 -72.4546 -268.57 PRESSAVG: 2726000 16.8916 -44.5799 -0.657874 -44.58 24.0382 -16.2525 -0.657912 -16.2525 -22.3689 GPRESSAVG: 2726000 16.899 -44.5852 -0.876031 -44.4938 23.9082 -16.6368 -0.59181 -16.0508 -22.2197 TIMING: 2726000 CPU: 7460.53, 0.00258948/step Wall: 7460.53, 0.00258948/step, 1.63569 hours remaining, 208.410156 MB of memory in use. ENERGY: 2726000 629.8984 1759.4216 1721.5125 101.4401 -211797.4502 17928.9883 0.0000 0.0000 34510.8199 -155145.3693 299.2957 -189656.1892 -155049.9374 299.6216 -237.2913 -202.7716 562109.8211 6.1870 6.1958 PRESSURE: 2727000 55.8644 16.5592 9.75165 16.5605 -11.7136 -114.448 9.75246 -114.447 -77.3245 GPRESSURE: 2727000 110.077 -25.3799 1.95598 -1.01539 -11.9081 -90.5523 69.9641 -159.122 -26.9733 PRESSAVG: 2727000 11.5187 7.50245 -8.24177 7.50242 13.3038 -1.0286 -8.24178 -1.02863 -11.974 GPRESSAVG: 2727000 11.9997 7.76092 -8.65472 7.40028 13.1741 -0.990145 -8.36385 -0.943426 -12.4207 TIMING: 2727000 CPU: 7463.11, 0.00257631/step Wall: 7463.11, 0.00257631/step, 1.62665 hours remaining, 208.410156 MB of memory in use. ENERGY: 2727000 597.2195 1833.9784 1720.6251 108.9324 -212558.7013 18265.2834 0.0000 0.0000 34524.0013 -155508.6613 299.4100 -190032.6626 -155418.1488 299.7190 -11.0579 23.7318 560957.7029 4.2828 4.2510 PRESSURE: 2728000 -34.5848 -52.4935 5.76625 -52.4942 -153.049 -33.7649 5.76527 -33.7665 156.263 GPRESSURE: 2728000 -37.7904 -103.88 -9.67309 -3.73512 -97.0002 -55.0943 26.2504 25.4915 199.596 PRESSAVG: 2728000 51.7126 12.7294 2.12642 12.7294 -18.8074 -17.9581 2.12644 -17.9581 -17.1774 GPRESSAVG: 2728000 51.5003 12.5871 2.69442 12.8574 -18.9421 -18.2095 1.45107 -17.8343 -16.8173 TIMING: 2728000 CPU: 7465.7, 0.00258475/step Wall: 7465.7, 0.00258475/step, 1.63127 hours remaining, 208.410156 MB of memory in use. ENERGY: 2728000 593.3724 1800.1434 1736.7327 97.9000 -212322.1382 18257.1817 0.0000 0.0000 34472.7885 -155364.0195 298.9659 -189836.8080 -155266.0935 299.4111 -10.4567 21.6017 562200.4707 5.2426 5.2470 LDB: ============= START OF LOAD BALANCING ============== 7469.73 LDB: ============== END OF LOAD BALANCING =============== 7469.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7469.73 LDB: ============= START OF LOAD BALANCING ============== 7469.99 LDB: Largest compute 5842 load 0.020992 is 17.6% of average load 0.119066 LDB: Average compute 0.001342 is 1.1% of average load 0.119066 LDB: TIME 7470 LOAD: AVG 0.119066 MAX 0.159894 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.887 MB LDB: TIME 7470 LOAD: AVG 0.119066 MAX 0.159894 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: TIME 7470 LOAD: AVG 0.119066 MAX 0.159894 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.039 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7470 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7470 PRESSURE: 2729000 52.512 28.9651 -51.1323 28.9644 -200.919 47.8522 -51.132 47.8525 91.1709 GPRESSURE: 2729000 49.3773 4.89912 -84.5294 48.6574 -144.392 135.895 7.91143 25.4748 133.989 PRESSAVG: 2729000 -14.6441 -0.807332 -29.8602 -0.807336 -5.16318 -5.44694 -29.8603 -5.44699 27.3959 GPRESSAVG: 2729000 -14.8317 -0.687732 -29.6662 -0.715076 -4.97085 -5.11592 -29.2797 -5.95563 27.3092 TIMING: 2729000 CPU: 7468.29, 0.00259529/step Wall: 7468.29, 0.00259529/step, 1.6372 hours remaining, 207.632812 MB of memory in use. ENERGY: 2729000 592.2526 1746.9284 1744.7339 93.2525 -212496.8587 18393.3868 0.0000 0.0000 34524.7238 -155401.5806 299.4163 -189926.3043 -155311.2557 299.3218 -19.0786 12.9912 561861.0022 2.5295 2.5022 PRESSURE: 2730000 122.623 -81.3929 -162.068 -81.3929 162.477 -82.6564 -162.068 -82.657 -19.6193 GPRESSURE: 2730000 149.078 -80.5359 -213.016 27.1597 224.435 -14.0076 -160.867 -12.8813 -14.2534 PRESSAVG: 2730000 15.9408 -0.620371 -41.1351 -0.620379 18.1841 25.563 -41.1351 25.563 -27.6846 GPRESSAVG: 2730000 15.8255 -0.778474 -41.943 -0.624973 18.5082 25.3912 -40.8284 26.0484 -27.8299 TIMING: 2730000 CPU: 7470.86, 0.00256395/step Wall: 7470.86, 0.00256395/step, 1.61671 hours remaining, 207.632812 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: 2730000 615.8262 1813.6149 1726.8615 99.6917 -212599.8826 18527.7064 0.0000 0.0000 34422.3591 -155393.8228 298.5285 -189816.1819 -155303.8710 298.9841 88.4934 119.7532 561800.9747 2.1468 2.1679 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2730000 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: 2731000 -105.182 139.16 42.4554 139.16 89.5619 -25.253 42.4562 -25.2531 -74.168 GPRESSURE: 2731000 -82.7037 95.676 75.7481 76.6545 78.1473 -7.60159 4.41183 -146.406 22.4655 PRESSAVG: 2731000 5.62052 -19.1221 6.70726 -19.1222 29.0317 -24.0389 6.70724 -24.0389 -23.7648 GPRESSAVG: 2731000 5.8921 -19.2607 7.05936 -18.9648 29.1867 -24.2022 6.53875 -24.3591 -23.8629 TIMING: 2731000 CPU: 7473.45, 0.0025985/step Wall: 7473.45, 0.0025985/step, 1.63778 hours remaining, 207.632812 MB of memory in use. ENERGY: 2731000 561.0625 1784.0770 1714.8185 109.7858 -212558.6740 18084.6054 0.0000 0.0000 34608.1618 -155696.1630 300.1399 -190304.3248 -155613.6566 298.8071 -29.9294 5.9697 560400.5628 3.6291 3.7386 PRESSURE: 2732000 -392.034 -107.089 111.795 -107.087 -102.128 109.658 111.794 109.658 -328.421 GPRESSURE: 2732000 -327.506 -149.957 125.08 -138.398 -127.292 126.635 129.542 122.788 -260.833 PRESSAVG: 2732000 -5.27878 2.6851 15.3828 2.68512 24.2232 -14.8899 15.3828 -14.8899 -20.8431 GPRESSAVG: 2732000 -5.03971 2.94761 15.7566 2.78095 24.2927 -14.8286 14.8252 -14.7849 -20.9832 TIMING: 2732000 CPU: 7476.04, 0.00258269/step Wall: 7476.04, 0.00258269/step, 1.6271 hours remaining, 207.632812 MB of memory in use. ENERGY: 2732000 617.5325 1773.7929 1754.2145 106.6036 -211719.4636 17878.5223 0.0000 0.0000 34297.3081 -155291.4897 297.4440 -189588.7978 -155202.8867 298.2266 -274.1944 -238.5438 563800.4572 -0.6329 -0.5767 LDB: ============= START OF LOAD BALANCING ============== 7480.07 LDB: ============== END OF LOAD BALANCING =============== 7480.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7480.07 LDB: ============= START OF LOAD BALANCING ============== 7480.33 LDB: Largest compute 5842 load 0.022061 is 18.5% of average load 0.119077 LDB: Average compute 0.001340 is 1.1% of average load 0.119077 LDB: TIME 7480.33 LOAD: AVG 0.119077 MAX 0.166179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.426 MB LDB: TIME 7480.33 LOAD: AVG 0.119077 MAX 0.166179 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: TIME 7480.33 LOAD: AVG 0.119077 MAX 0.166179 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.629 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7480.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7480.34 PRESSURE: 2733000 -162.79 1.31801 -200.75 1.31728 -135.56 6.18404 -200.75 6.18369 -168.631 GPRESSURE: 2733000 -109.249 -48.0168 -209.283 17.9828 -76.1771 -84.0178 -179.288 -17.7514 -177.46 PRESSAVG: 2733000 -5.32011 -11.4365 -9.83927 -11.4364 -21.7337 10.2719 -9.83927 10.2719 16.6722 GPRESSAVG: 2733000 -5.26185 -11.778 -10.0739 -11.6035 -21.7736 10.0639 -9.60631 10.5816 16.8216 TIMING: 2733000 CPU: 7478.63, 0.00258995/step Wall: 7478.63, 0.00258995/step, 1.63095 hours remaining, 207.632812 MB of memory in use. ENERGY: 2733000 601.4863 1813.2575 1716.9917 105.3130 -212051.1126 18012.1622 0.0000 0.0000 34465.4576 -155336.4443 298.9023 -189801.9019 -155243.2703 299.4974 -155.6604 -120.9619 561450.6282 -3.4606 -3.4046 PRESSURE: 2734000 -160.351 33.4551 -162.016 33.4551 -252.426 80.4986 -162.017 80.4966 71.3609 GPRESSURE: 2734000 -141.098 78.6001 -212.37 -93.788 -150.138 103.756 -149.993 29.3531 49.9292 PRESSAVG: 2734000 27.4615 -9.89427 12.5097 -9.89427 -13.8556 -3.41409 12.5097 -3.41412 -6.69856 GPRESSAVG: 2734000 27.0412 -9.52476 12.3933 -9.83561 -13.9469 -3.48451 12.6768 -3.18153 -6.5919 TIMING: 2734000 CPU: 7481.2, 0.00257059/step Wall: 7481.2, 0.00257059/step, 1.61804 hours remaining, 207.632812 MB of memory in use. ENERGY: 2734000 595.7219 1747.0467 1711.5408 93.7948 -212237.1169 18278.9887 0.0000 0.0000 34619.1588 -155190.8652 300.2353 -189810.0239 -155102.1550 298.7502 -113.8053 -80.4355 562189.8917 2.3024 2.1674 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 8.16272 -25.9311 155.284 -25.9312 237.937 89.309 155.284 89.3075 44.0709 GPRESSURE: 2735000 39.7144 -5.25707 101.775 -49.377 277.024 119.009 198.725 129.068 50.1258 PRESSAVG: 2735000 15.0307 7.50272 -35.5204 7.50266 21.495 7.06371 -35.5203 7.06371 -25.8792 GPRESSAVG: 2735000 15.0683 7.51401 -35.3745 7.73043 21.5944 7.60325 -35.7334 6.98319 -25.9732 TIMING: 2735000 CPU: 7483.85, 0.0026557/step Wall: 7483.85, 0.0026557/step, 1.67088 hours remaining, 207.757812 MB of memory in use. ENERGY: 2735000 589.4383 1778.1497 1711.6614 85.3887 -212142.9484 18271.0824 0.0000 0.0000 34645.4606 -155061.7674 300.4634 -189707.2279 -154969.1933 299.1986 96.7235 122.2881 562901.0731 3.5488 3.5632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2735000 PRESSURE: 2736000 -551.683 -94.5781 -110.683 -94.5774 -10.5824 132.523 -110.682 132.524 60.2357 GPRESSURE: 2736000 -476.792 -65.4035 17.6846 -30.8119 -3.31899 88.7319 -123.906 197.158 85.7585 PRESSAVG: 2736000 39.0717 32.6933 -6.98782 32.6933 -5.46315 34.732 -6.98783 34.7319 -4.88812 GPRESSAVG: 2736000 39.2344 32.7389 -7.42854 32.4034 -5.78999 34.6836 -7.08723 34.0148 -4.53051 TIMING: 2736000 CPU: 7486.42, 0.002565/step Wall: 7486.42, 0.002565/step, 1.6131 hours remaining, 207.757812 MB of memory in use. ENERGY: 2736000 589.8067 1758.6962 1726.7616 96.3990 -212240.3184 18007.7518 0.0000 0.0000 34617.9141 -155442.9890 300.2245 -190060.9031 -155345.6040 299.8554 -167.3434 -131.4510 563116.5312 9.5735 9.6380 LDB: ============= START OF LOAD BALANCING ============== 7490.45 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7490.45 LDB: =============== DONE WITH MIGRATION ================ 7490.45 LDB: ============= START OF LOAD BALANCING ============== 7490.71 LDB: Largest compute 5842 load 0.022187 is 18.6% of average load 0.119102 LDB: Average compute 0.001342 is 1.1% of average load 0.119102 LDB: TIME 7490.71 LOAD: AVG 0.119102 MAX 0.166329 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.359 MB LDB: TIME 7490.71 LOAD: AVG 0.119102 MAX 0.166329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: TIME 7490.71 LOAD: AVG 0.119102 MAX 0.166329 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.438 MB LDB: ============== END OF LOAD BALANCING =============== 7490.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7490.72 PRESSURE: 2737000 -85.1938 117.756 -169.521 117.756 231.287 54.1754 -169.521 54.1756 95.5432 GPRESSURE: 2737000 -28.192 -0.579198 -157.745 189.636 292.557 115.383 -187.525 -39.5704 83.301 PRESSAVG: 2737000 8.3372 -25.1345 18.7145 -25.1345 -32.6866 4.03446 18.7145 4.03445 -2.90408 GPRESSAVG: 2737000 8.4367 -25.264 18.8316 -25.026 -32.2262 4.12426 18.6331 4.11933 -3.32754 TIMING: 2737000 CPU: 7489, 0.00258596/step Wall: 7489, 0.00258596/step, 1.62556 hours remaining, 211.171875 MB of memory in use. ENERGY: 2737000 592.9814 1792.6943 1718.1266 95.6492 -211944.3139 18176.3731 0.0000 0.0000 34359.3520 -155209.1373 297.9821 -189568.4893 -155111.8680 299.6312 80.5453 115.8886 560990.1334 -9.0845 -9.0390 PRESSURE: 2738000 -111.746 -114.879 77.0988 -114.88 263.815 232.563 77.0986 232.561 61.4857 GPRESSURE: 2738000 -74.1906 -122.332 71.2064 -130.162 273.201 233.653 16.2865 137.507 102.607 PRESSAVG: 2738000 9.18441 11.963 15.9367 11.963 6.70365 32.6447 15.9367 32.6447 -19.3603 GPRESSAVG: 2738000 9.16497 11.2857 16.2789 12.1985 6.72604 32.3707 15.5455 32.5769 -19.356 TIMING: 2738000 CPU: 7491.58, 0.00257912/step Wall: 7491.58, 0.00257912/step, 1.62055 hours remaining, 211.375000 MB of memory in use. ENERGY: 2738000 576.5058 1859.5917 1688.1499 93.0077 -212404.4844 18350.8421 0.0000 0.0000 34372.1854 -155464.2016 298.0934 -189836.3870 -155376.3278 298.8786 71.1850 100.5390 562041.7063 -1.1574 -1.1550 PRESSURE: 2739000 -280.419 -75.6745 -8.25572 -75.6748 -345.258 -155.708 -8.25671 -155.709 -192.691 GPRESSURE: 2739000 -161.467 -199.088 10.7725 60.0157 -365.651 -100.326 -106.699 -94.827 -190.38 PRESSAVG: 2739000 -0.603319 14.1682 6.76369 14.1682 16.3818 4.19125 6.76372 4.19127 -0.0967007 GPRESSAVG: 2739000 -0.64639 14.2126 6.40829 13.6238 16.1768 4.38794 7.50333 4.09696 0.35995 TIMING: 2739000 CPU: 7494.17, 0.00258923/step Wall: 7494.17, 0.00258923/step, 1.62618 hours remaining, 211.375000 MB of memory in use. ENERGY: 2739000 616.7065 1743.9759 1715.4731 114.6674 -212083.5913 18009.1443 0.0000 0.0000 34458.2005 -155425.4236 298.8394 -189883.6241 -155334.1318 298.8655 -272.7895 -239.1660 563666.3159 5.2272 5.2968 PRESSURE: 2740000 -47.2404 112.905 58.1593 112.906 -25.7017 28.5817 58.1591 28.5821 -19.6147 GPRESSURE: 2740000 -47.7851 65.988 63.4757 118.747 22.0709 8.77822 81.4289 39.602 41.2663 PRESSAVG: 2740000 11.708 -16.334 -7.91546 -16.334 5.02342 4.46753 -7.91547 4.46754 -0.853866 GPRESSAVG: 2740000 11.6029 -15.8091 -7.96747 -16.2796 5.54695 4.1911 -8.19259 4.54579 -1.00836 TIMING: 2740000 CPU: 7496.77, 0.0026025/step Wall: 7496.77, 0.0026025/step, 1.63379 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: 2740000 594.3934 1792.6294 1714.5073 100.4600 -212626.2457 18385.2437 0.0000 0.0000 34385.9278 -155653.0842 298.2126 -190039.0119 -155558.0194 298.6483 -30.8523 5.1840 561946.4605 5.2925 5.3805 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 ============== 7500.83 LDB: ============== END OF LOAD BALANCING =============== 7500.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7500.83 LDB: ============= START OF LOAD BALANCING ============== 7501.09 LDB: Largest compute 5842 load 0.022761 is 19.1% of average load 0.119118 LDB: Average compute 0.001341 is 1.1% of average load 0.119118 LDB: TIME 7501.09 LOAD: AVG 0.119118 MAX 0.171877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.816 MB LDB: TIME 7501.09 LOAD: AVG 0.119118 MAX 0.171877 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.02 MB LDB: TIME 7501.09 LOAD: AVG 0.119118 MAX 0.171877 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.02 MB LDB: ============== END OF LOAD BALANCING =============== 7501.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7501.1 PRESSURE: 2741000 -221.239 150.666 -10.5954 150.665 -89.4819 -235.815 -10.5953 -235.816 83.4616 GPRESSURE: 2741000 -191.12 140.403 -0.268003 220.381 -92.9139 -251.72 -13.7524 -176.785 158.624 PRESSAVG: 2741000 -44.9145 -3.7404 4.22534 -3.7404 29.2217 18.1596 4.22539 18.1596 17.01 GPRESSAVG: 2741000 -44.8104 -4.16814 4.58197 -3.38212 29.2899 17.9613 3.71348 18.1088 16.8055 TIMING: 2741000 CPU: 7499.4, 0.00262249/step Wall: 7499.4, 0.00262249/step, 1.64561 hours remaining, 207.566406 MB of memory in use. ENERGY: 2741000 598.5863 1782.4512 1722.7022 102.9686 -212320.1095 18202.0364 0.0000 0.0000 34465.7251 -155445.6396 298.9046 -189911.3647 -155349.0341 298.1598 -75.7530 -41.8032 561785.5129 0.4391 0.4284 PRESSURE: 2742000 -54.7593 -67.3689 42.8419 -67.3676 50.4413 43.1746 42.8433 43.1738 -0.115505 GPRESSURE: 2742000 -2.82737 -71.4557 44.9264 -30.7758 50.5303 117.37 20.0898 30.1063 51.4446 PRESSAVG: 2742000 -20.3824 -9.06151 4.64837 -9.0615 -1.51049 7.47695 4.64835 7.47693 22.2628 GPRESSAVG: 2742000 -20.3919 -8.67913 4.59883 -9.32159 -1.68655 7.92635 4.5931 7.1698 22.3846 TIMING: 2742000 CPU: 7501.99, 0.00259054/step Wall: 7501.99, 0.00259054/step, 1.62484 hours remaining, 207.765625 MB of memory in use. ENERGY: 2742000 622.8937 1818.1011 1718.9900 95.8262 -212652.5407 18355.4352 0.0000 0.0000 34355.0450 -155686.2495 297.9448 -190041.2945 -155594.1924 298.5039 -1.4778 33.0492 561953.2002 0.1233 0.1021 PRESSURE: 2743000 -46.0115 202.159 5.43651 202.159 -28.0207 91.2528 5.43554 91.2523 5.65734 GPRESSURE: 2743000 -60.7383 186.141 86.4891 204.659 21.9676 174.497 -14.5979 45.1207 71.6537 PRESSAVG: 2743000 -26.9536 -13.2028 -16.8783 -13.2028 -3.4451 -38.6529 -16.8783 -38.653 21.1503 GPRESSAVG: 2743000 -26.4917 -13.3163 -16.9541 -13.0673 -3.59695 -38.9279 -16.6867 -39.0115 21.0273 TIMING: 2743000 CPU: 7504.57, 0.0025867/step Wall: 7504.57, 0.0025867/step, 1.62172 hours remaining, 207.765625 MB of memory in use. ENERGY: 2743000 581.0923 1731.7120 1724.2686 100.8165 -212521.0639 18245.4815 0.0000 0.0000 34590.5890 -155547.1039 299.9875 -190137.6929 -155455.7835 298.7781 -22.7916 10.9610 561115.7253 -3.0828 -3.0204 PRESSURE: 2744000 30.5054 -12.0555 -66.5468 -12.0568 96.239 117.842 -66.5467 117.843 -190.295 GPRESSURE: 2744000 43.8618 -46.1881 -30.92 -14.133 103.883 134.859 -4.82156 42.8511 -110.271 PRESSAVG: 2744000 29.5861 -12.3396 6.54657 -12.3396 9.82797 24.722 6.5466 24.722 -32.9104 GPRESSAVG: 2744000 29.5397 -12.4809 6.16062 -12.5263 9.58877 25.1227 6.57757 25.201 -32.7905 TIMING: 2744000 CPU: 7507.18, 0.00260527/step Wall: 7507.18, 0.00260527/step, 1.63263 hours remaining, 207.765625 MB of memory in use. ENERGY: 2744000 631.9626 1834.0009 1719.2826 99.0975 -212430.7613 18322.7333 0.0000 0.0000 34367.8625 -155455.8221 298.0559 -189823.6845 -155365.7902 299.0334 -21.1836 12.4915 559670.8431 2.1679 2.1127 LDB: ============= START OF LOAD BALANCING ============== 7511.21 LDB: ============== END OF LOAD BALANCING =============== 7511.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7511.22 LDB: ============= START OF LOAD BALANCING ============== 7511.47 LDB: Largest compute 5842 load 0.022203 is 18.6% of average load 0.119080 LDB: Average compute 0.001344 is 1.1% of average load 0.119080 LDB: TIME 7511.48 LOAD: AVG 0.11908 MAX 0.16812 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.047 MB LDB: TIME 7511.48 LOAD: AVG 0.11908 MAX 0.16812 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: TIME 7511.48 LOAD: AVG 0.11908 MAX 0.16812 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7511.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7511.49 PRESSURE: 2745000 219.307 -51.05 25.9444 -51.0491 -141.057 -57.2283 25.9437 -57.2277 57.6633 GPRESSURE: 2745000 206.65 -99.0317 18.7457 40.764 -94.2607 -38.3773 53.1852 -164.765 126.211 PRESSAVG: 2745000 23.2617 -28.2516 9.99709 -28.2516 -53.9328 7.13717 9.99707 7.1372 23.5982 GPRESSAVG: 2745000 23.1201 -28.3336 9.88267 -27.8885 -53.7877 7.34499 10.2359 6.89591 23.4377 TIMING: 2745000 CPU: 7509.78, 0.00260059/step Wall: 7509.78, 0.00260059/step, 1.62898 hours remaining, 210.261719 MB of memory in use. ENERGY: 2745000 617.0445 1747.2427 1709.9030 94.5605 -212476.8798 18298.3626 0.0000 0.0000 34487.9199 -155521.8467 299.0971 -190009.7665 -155421.3005 298.9697 45.3044 79.5335 560892.2114 -2.3576 -2.4100 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 -35.9738 -100.478 3.97464 -100.48 101.657 -66.9234 3.97329 -66.9234 9.05423 GPRESSURE: 2746000 31.0992 -71.8231 -0.0530779 -145.088 154.173 -37.475 51.7985 -34.9233 -1.2288 PRESSAVG: 2746000 9.03184 -20.1535 9.18208 -20.1535 17.0689 -3.49224 9.18209 -3.49226 5.57632 GPRESSAVG: 2746000 9.21214 -19.982 9.78811 -20.5611 16.9475 -3.92006 8.91166 -3.19752 5.58802 TIMING: 2746000 CPU: 7512.38, 0.00260076/step Wall: 7512.38, 0.00260076/step, 1.62837 hours remaining, 210.585938 MB of memory in use. ENERGY: 2746000 575.8244 1811.5978 1715.4529 100.4816 -212322.5855 18110.6194 0.0000 0.0000 34706.5980 -155302.0115 300.9936 -190008.6095 -155206.5040 299.5768 24.9125 61.3479 561396.4740 10.5590 10.5825 PRESSURE: 2747000 -105.624 -82.5899 63.0923 -82.589 185.239 -155.119 63.0935 -155.121 32.6782 GPRESSURE: 2747000 -44.6193 -152.334 6.34491 -46.4944 224.792 -114.322 91.5906 -132.359 29.7827 PRESSAVG: 2747000 21.1381 -12.6344 -11.8895 -12.6343 -0.450043 2.78777 -11.8894 2.78776 -24.5123 GPRESSAVG: 2747000 20.7993 -12.8471 -11.9072 -12.1034 -0.0981279 2.82577 -12.0695 2.40679 -24.5487 TIMING: 2747000 CPU: 7514.97, 0.0025855/step Wall: 7514.97, 0.0025855/step, 1.61809 hours remaining, 210.585938 MB of memory in use. ENERGY: 2747000 615.8774 1743.0544 1731.9395 101.5878 -213074.1081 18587.2425 0.0000 0.0000 34487.1988 -155807.2077 299.0909 -190294.4065 -155719.8970 298.8122 37.4311 69.9853 561590.7996 -1.2747 -1.2825 PRESSURE: 2748000 -48.5171 147.935 -7.81035 147.934 -110.834 -50.3844 -7.80962 -50.3838 2.36866 GPRESSURE: 2748000 2.64944 105.875 -7.96341 119.086 -144.563 -100.844 0.466496 -60.4114 75.0999 PRESSAVG: 2748000 -34.3146 -45.8356 -5.43866 -45.8356 2.07957 2.01335 -5.43865 2.01332 39.399 GPRESSAVG: 2748000 -34.3978 -45.7792 -5.86242 -46.0795 2.05644 2.22043 -5.53379 2.26309 39.3669 TIMING: 2748000 CPU: 7517.56, 0.00259281/step Wall: 7517.56, 0.00259281/step, 1.62195 hours remaining, 210.585938 MB of memory in use. ENERGY: 2748000 603.9906 1766.4213 1717.5205 102.3573 -212540.4858 18127.7494 0.0000 0.0000 34459.4580 -155762.9886 298.8503 -190222.4466 -155675.5383 298.2829 -52.3275 -22.2711 558953.6091 2.3880 2.3418 LDB: ============= START OF LOAD BALANCING ============== 7521.59 LDB: ============== END OF LOAD BALANCING =============== 7521.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7521.59 LDB: ============= START OF LOAD BALANCING ============== 7521.85 LDB: Largest compute 5842 load 0.021601 is 18.1% of average load 0.119171 LDB: Average compute 0.001343 is 1.1% of average load 0.119171 LDB: TIME 7521.85 LOAD: AVG 0.119171 MAX 0.16814 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.496 MB LDB: TIME 7521.86 LOAD: AVG 0.119171 MAX 0.16814 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: TIME 7521.86 LOAD: AVG 0.119171 MAX 0.16814 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7521.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7521.86 PRESSURE: 2749000 -102.023 93.9663 -167.639 93.9669 -133.58 166.874 -167.64 166.876 -102.178 GPRESSURE: 2749000 -43.2067 77.4482 -82.5352 132.803 -96.0755 148.363 -178.439 207.069 -107.308 PRESSAVG: 2749000 21.5084 9.35683 -6.50462 9.35682 -31.0869 22.7083 -6.50457 22.7083 11.6374 GPRESSAVG: 2749000 21.8933 9.27543 -6.10126 9.39214 -31.378 22.5771 -6.85543 22.6287 11.6593 TIMING: 2749000 CPU: 7520.15, 0.00259511/step Wall: 7520.15, 0.00259511/step, 1.62266 hours remaining, 209.195312 MB of memory in use. ENERGY: 2749000 607.3254 1779.2509 1725.3563 92.2464 -212293.1845 17970.7149 0.0000 0.0000 34331.0386 -155787.2522 297.7366 -190118.2907 -155702.6144 298.5461 -112.5938 -82.1967 561114.1604 0.6863 0.7249 PRESSURE: 2750000 -168.357 10.6539 -59.5231 10.655 -115.149 -51.0545 -59.5229 -51.0547 -256.436 GPRESSURE: 2750000 -114.79 33.0668 -64.1449 -76.6393 -110.561 -20.2286 -16.4895 -31.4497 -209.215 PRESSAVG: 2750000 -24.6024 -2.32164 -10.6268 -2.32166 39.2687 7.73498 -10.6268 7.73498 2.97124 GPRESSAVG: 2750000 -24.7568 -2.11095 -10.864 -2.68082 39.0801 7.92805 -10.2991 7.88604 3.38229 TIMING: 2750000 CPU: 7522.73, 0.00257727/step Wall: 7522.73, 0.00257727/step, 1.6108 hours remaining, 209.398438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2750000 615.7596 1765.3867 1720.8651 112.8619 -212262.7769 18168.3952 0.0000 0.0000 34473.5302 -155405.9782 298.9723 -189879.5084 -155312.1157 298.5273 -179.9805 -144.8550 564996.5519 5.8792 5.9018 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2750000 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: 2751000 73.0135 -62.7942 -31.7619 -62.7947 57.5143 -134.11 -31.7609 -134.108 -22.7211 GPRESSURE: 2751000 58.7671 -68.2474 -52.4363 -57.0296 133.31 -158.383 -29.3151 -116.777 27.7051 PRESSAVG: 2751000 7.39629 1.24113 -15.9557 1.24115 12.6357 1.86851 -15.9557 1.86848 -6.69934 GPRESSAVG: 2751000 7.30817 1.04173 -16.5224 1.61286 12.5885 1.2745 -15.8886 1.97304 -6.53907 TIMING: 2751000 CPU: 7526.77, 0.0040361/step Wall: 7526.77, 0.0040361/step, 2.52144 hours remaining, 209.523438 MB of memory in use. ENERGY: 2751000 621.0358 1775.2556 1738.5820 95.9055 -212616.1986 18418.1860 0.0000 0.0000 34490.5747 -155476.6589 299.1201 -189967.2336 -155382.9617 298.4056 35.9356 73.2607 561389.0565 4.4442 4.4525 PRESSURE: 2752000 -149.136 61.3657 -69.2789 61.3662 -258.84 -17.1443 -69.2774 -17.1454 22.3149 GPRESSURE: 2752000 -125.313 106.274 2.39559 -10.6707 -235.503 -46.3513 -59.6696 24.1564 70.0798 PRESSAVG: 2752000 -12.7178 5.19568 -34.0033 5.19564 -2.91214 16.4632 -34.0033 16.4633 28.6658 GPRESSAVG: 2752000 -12.4568 5.65858 -33.3104 5.02415 -2.93418 16.9945 -34.1422 15.9987 28.5869 TIMING: 2752000 CPU: 7529.34, 0.00257251/step Wall: 7529.34, 0.00257251/step, 1.60639 hours remaining, 209.523438 MB of memory in use. ENERGY: 2752000 642.5972 1778.0178 1703.6474 94.1058 -212297.4754 18044.8795 0.0000 0.0000 34438.5124 -155595.7153 298.6686 -190034.2277 -155502.1822 298.6825 -128.5535 -96.9122 563120.8817 4.3453 4.3986 LDB: ============= START OF LOAD BALANCING ============== 7533.37 LDB: ============== END OF LOAD BALANCING =============== 7533.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7533.37 LDB: ============= START OF LOAD BALANCING ============== 7533.63 LDB: Largest compute 5842 load 0.021856 is 18.3% of average load 0.119141 LDB: Average compute 0.001348 is 1.1% of average load 0.119141 LDB: TIME 7533.63 LOAD: AVG 0.119141 MAX 0.165969 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.48 MB LDB: TIME 7533.63 LOAD: AVG 0.119141 MAX 0.165969 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: TIME 7533.63 LOAD: AVG 0.119141 MAX 0.165969 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.59 MB LDB: ============== END OF LOAD BALANCING =============== 7533.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7533.64 PRESSURE: 2753000 4.61494 13.0738 -124.596 13.0736 -145.349 90.9976 -124.595 90.9967 -42.4015 GPRESSURE: 2753000 82.0366 0.114153 -216.727 -54.559 -147.926 8.31584 25.7171 78.502 -15.753 PRESSAVG: 2753000 13.3446 -20.3757 -16.1849 -20.3757 0.309797 -1.46974 -16.1849 -1.46973 -11.9235 GPRESSAVG: 2753000 13.4249 -20.7941 -16.2953 -20.5053 0.0852113 -1.84145 -15.9896 -0.883591 -11.9401 TIMING: 2753000 CPU: 7531.94, 0.00259813/step Wall: 7531.94, 0.00259813/step, 1.62166 hours remaining, 209.699219 MB of memory in use. ENERGY: 2753000 620.5399 1847.0013 1715.2644 102.8633 -212230.3927 18003.3827 0.0000 0.0000 34521.1703 -155420.1707 299.3855 -189941.3411 -155327.8433 298.8615 -61.0452 -27.2141 560654.8407 0.5770 0.5233 PRESSURE: 2754000 199.429 114.88 -205.441 114.881 377.803 192.905 -205.441 192.903 60.3328 GPRESSURE: 2754000 227.64 37.3494 -206.831 51.1007 388.369 189.093 -210.813 265.205 120.241 PRESSAVG: 2754000 -6.10649 -3.61834 3.92661 -3.61836 -2.292 -10.3 3.92662 -10.3 2.10492 GPRESSAVG: 2754000 -5.96232 -3.61638 3.75885 -4.11819 -2.17361 -10.0696 4.01299 -9.96034 2.15458 TIMING: 2754000 CPU: 7534.52, 0.00258135/step Wall: 7534.52, 0.00258135/step, 1.61048 hours remaining, 209.839844 MB of memory in use. ENERGY: 2754000 592.7285 1824.7373 1726.7480 117.8463 -212905.2741 18590.8140 0.0000 0.0000 34542.9285 -155509.4715 299.5742 -190052.4000 -155407.6477 298.7399 212.5217 245.4168 560605.8015 -2.0979 -1.9938 PRESSURE: 2755000 -138.269 122.655 -116.777 122.654 28.452 120.675 -116.778 120.674 -43.8714 GPRESSURE: 2755000 -138.132 22.213 -109.159 89.4234 40.2739 54.9533 -150.305 118.612 41.093 PRESSAVG: 2755000 7.17616 -0.69065 16.9313 -0.690642 -0.231485 -11.5257 16.9313 -11.5257 7.35567 GPRESSAVG: 2755000 7.05048 -0.755272 16.7239 -0.427608 -0.107474 -11.5749 17.0814 -11.46 7.35322 TIMING: 2755000 CPU: 7537.09, 0.00257209/step Wall: 7537.09, 0.00257209/step, 1.60398 hours remaining, 209.839844 MB of memory in use. ENERGY: 2755000 606.1558 1784.9579 1694.7948 111.5405 -212448.2303 18060.3881 0.0000 0.0000 34529.4914 -155660.9017 299.4577 -190190.3931 -155563.0951 298.8531 -51.2295 -18.9216 558433.6062 4.7668 4.7654 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 -181.674 -48.8938 31.0286 -48.8944 -202.427 -58.5338 31.0278 -58.5329 -114.951 GPRESSURE: 2756000 -119.817 10.9556 -3.0559 -6.5633 -177.365 -40.4542 37.7634 -115.36 -105.162 PRESSAVG: 2756000 -19.9101 -5.47055 -15.392 -5.47051 47.6786 10.3198 -15.392 10.3199 -32.6208 GPRESSAVG: 2756000 -19.9571 -5.31853 -15.1158 -5.69027 47.5843 10.581 -15.7432 9.94134 -32.6045 TIMING: 2756000 CPU: 7539.7, 0.00260418/step Wall: 7539.7, 0.00260418/step, 1.62327 hours remaining, 209.839844 MB of memory in use. ENERGY: 2756000 610.4908 1754.4426 1714.6046 112.2814 -212144.4073 17916.9480 0.0000 0.0000 34392.5472 -155643.0927 298.2700 -190035.6399 -155547.5869 298.9097 -166.3505 -134.1147 560176.3772 -1.6174 -1.6591 LDB: ============= START OF LOAD BALANCING ============== 7543.72 LDB: ============== END OF LOAD BALANCING =============== 7543.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7543.72 LDB: ============= START OF LOAD BALANCING ============== 7543.98 LDB: Largest compute 5842 load 0.022412 is 18.8% of average load 0.119107 LDB: Average compute 0.001346 is 1.1% of average load 0.119107 LDB: TIME 7543.99 LOAD: AVG 0.119107 MAX 0.163256 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.668 MB LDB: TIME 7543.99 LOAD: AVG 0.119107 MAX 0.163256 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: TIME 7543.99 LOAD: AVG 0.119107 MAX 0.163256 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.746 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7543.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7543.99 PRESSURE: 2757000 -217.138 -116.652 -39.8507 -116.653 -390.515 -170.813 -39.8497 -170.815 -218.624 GPRESSURE: 2757000 -230.774 -35.1406 -57.8915 -100.64 -348.124 -117.714 -7.19895 -180.014 -149.609 PRESSAVG: 2757000 -11.9266 15.6352 37.6845 15.6353 36.6991 -10.2295 37.6845 -10.2295 -18.8422 GPRESSAVG: 2757000 -11.9083 15.5326 38.2111 15.9947 36.6533 -10.193 37.6191 -9.88624 -18.7422 TIMING: 2757000 CPU: 7542.28, 0.00258214/step Wall: 7542.28, 0.00258214/step, 1.60882 hours remaining, 208.992188 MB of memory in use. ENERGY: 2757000 646.0458 1777.2091 1721.5175 98.3459 -212225.7070 18012.7997 0.0000 0.0000 34362.8975 -155606.8916 298.0129 -189969.7890 -155511.8118 298.7908 -275.4258 -242.8352 563146.5848 1.9768 2.0009 PRESSURE: 2758000 54.2443 -59.5758 67.2771 -59.5764 -278.083 -90.4386 67.2774 -90.4375 -258.608 GPRESSURE: 2758000 92.6746 -62.1317 61.4681 -93.0586 -285.69 -175.844 43.913 -41.2939 -183.846 PRESSAVG: 2758000 6.54044 6.41691 37.1524 6.41694 -22.8653 10.3386 37.1524 10.3386 22.7848 GPRESSAVG: 2758000 6.72618 6.17944 37.0942 6.65455 -23.072 10.111 37.1426 10.3283 22.768 TIMING: 2758000 CPU: 7544.86, 0.00257856/step Wall: 7544.86, 0.00257856/step, 1.60587 hours remaining, 209.195312 MB of memory in use. ENERGY: 2758000 566.9201 1814.8590 1757.0709 99.3827 -212278.2336 17956.2873 0.0000 0.0000 34491.9114 -155591.8021 299.1317 -190083.7135 -155499.6456 298.6096 -160.8157 -125.6204 561019.4340 2.1533 2.1407 PRESSURE: 2759000 48.2265 -22.9982 -31.3167 -22.9986 112.827 -219.298 -31.3169 -219.299 15.3052 GPRESSURE: 2759000 61.6081 16.6557 -136.601 -91.2766 142.702 -250.644 80.022 -210.157 85.3918 PRESSAVG: 2759000 -4.61169 -8.71661 -29.2825 -8.71658 7.44758 -5.15293 -29.2825 -5.15293 5.43354 GPRESSAVG: 2759000 -4.8623 -8.87037 -29.9165 -8.8268 7.72901 -4.46575 -28.9698 -5.52948 5.23723 TIMING: 2759000 CPU: 7547.45, 0.0025899/step Wall: 7547.45, 0.0025899/step, 1.61222 hours remaining, 209.195312 MB of memory in use. ENERGY: 2759000 607.8203 1750.4774 1744.0964 99.8000 -212523.8850 18383.4512 0.0000 0.0000 34332.4879 -155605.7519 297.7491 -189938.2398 -155513.1201 298.7576 58.7863 96.5673 561381.1440 2.7565 2.7013 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2760000 WRITING COORDINATES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2760000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2760000 217.894 -137.892 56.2382 -137.892 -20.3162 -87.8176 56.2379 -87.8182 -127.526 GPRESSURE: 2760000 219.361 -146.311 58.4403 -164.447 11.1778 -141.404 98.5547 -30.5965 -64.5163 PRESSAVG: 2760000 5.05939 -18.6536 2.59563 -18.6536 1.09646 -0.564687 2.59565 -0.564701 -11.6115 GPRESSAVG: 2760000 5.25253 -18.4478 2.45199 -18.9921 1.33044 -0.807132 2.71767 -0.485406 -11.7915 TIMING: 2760000 CPU: 7550.06, 0.00261109/step Wall: 7550.06, 0.00261109/step, 1.62468 hours remaining, 209.195312 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: 2760000 621.5431 1762.4964 1711.4380 99.5486 -212234.3558 18227.6200 0.0000 0.0000 34544.3270 -155267.3827 299.5863 -189811.7097 -155167.2502 299.0913 23.3508 55.3407 560518.8010 -1.8185 -1.7362 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2760000 LDB: ============= START OF LOAD BALANCING ============== 7554.09 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7554.09 LDB: =============== DONE WITH MIGRATION ================ 7554.09 LDB: ============= START OF LOAD BALANCING ============== 7554.35 LDB: Largest compute 5843 load 0.022113 is 18.6% of average load 0.119008 LDB: Average compute 0.001346 is 1.1% of average load 0.119008 LDB: TIME 7554.36 LOAD: AVG 0.119008 MAX 0.168421 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.438 MB LDB: TIME 7554.36 LOAD: AVG 0.119008 MAX 0.168421 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: TIME 7554.36 LOAD: AVG 0.119008 MAX 0.168421 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: ============== END OF LOAD BALANCING =============== 7554.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7554.36 PRESSURE: 2761000 -274.748 57.5345 41.89 57.5353 91.5935 -29.6206 41.8898 -29.6217 -135.868 GPRESSURE: 2761000 -230.573 41.5681 63.8199 42.3022 75.8459 -28.3725 50.7302 13.1274 -75.1388 PRESSAVG: 2761000 -11.6394 18.3118 24.9238 18.3118 31.6036 27.3747 24.9238 27.3747 -15.8698 GPRESSAVG: 2761000 -11.5891 18.112 25.2276 18.7165 31.4888 27.7402 24.7302 27.5096 -15.5077 TIMING: 2761000 CPU: 7552.66, 0.00259814/step Wall: 7552.66, 0.00259814/step, 1.6159 hours remaining, 209.636719 MB of memory in use. ENERGY: 2761000 592.2209 1805.4585 1735.5412 96.7264 -212127.6341 18022.4069 0.0000 0.0000 34569.0493 -155306.2310 299.8007 -189875.2803 -155210.4327 299.3685 -106.3408 -76.6220 561517.9137 1.3648 1.4640 PRESSURE: 2762000 149.961 46.0169 9.94512 46.0166 37.1509 81.0444 9.94597 81.0438 113.701 GPRESSURE: 2762000 176.263 75.5845 -45.9559 77.2608 65.6119 34.6745 -77.6139 78.9939 137.714 PRESSAVG: 2762000 -6.3014 -0.419246 1.47428 -0.419232 -10.9592 1.85918 1.47427 1.85918 23.0068 GPRESSAVG: 2762000 -6.16394 -0.0557061 0.926922 -0.496779 -10.8966 1.71072 1.53378 1.93914 22.8117 TIMING: 2762000 CPU: 7555.23, 0.00257657/step Wall: 7555.23, 0.00257657/step, 1.60177 hours remaining, 209.636719 MB of memory in use. ENERGY: 2762000 628.4000 1805.9916 1732.0040 97.5171 -212406.2066 18331.3300 0.0000 0.0000 34306.9144 -155504.0496 297.5274 -189810.9639 -155410.1954 299.1219 100.2712 126.5296 560480.5675 1.9154 1.9170 PRESSURE: 2763000 201.524 72.2885 -184.949 72.2886 34.4404 6.26252 -184.95 6.26241 49.1979 GPRESSURE: 2763000 231.315 13.5301 -180.315 182.497 39.8882 -7.57688 -179.18 -45.2812 101.939 PRESSAVG: 2763000 -1.1888 35.893 8.76072 35.893 -12.7918 -5.93699 8.76076 -5.937 1.71523 GPRESSAVG: 2763000 -1.0772 35.7183 8.98314 35.9944 -12.8362 -6.22659 8.45359 -5.86159 1.64065 TIMING: 2763000 CPU: 7557.81, 0.00257635/step Wall: 7557.81, 0.00257635/step, 1.60092 hours remaining, 209.636719 MB of memory in use. ENERGY: 2763000 568.0127 1790.6711 1749.7837 99.6647 -212184.8800 18200.4282 0.0000 0.0000 34460.1339 -155316.1857 298.8562 -189776.3196 -155215.1083 299.2162 95.0541 124.3808 560647.7655 -4.0885 -4.0909 PRESSURE: 2764000 -198.818 -76.6212 -107.088 -76.6221 -106.698 -57.8324 -107.089 -57.832 -147.454 GPRESSURE: 2764000 -148.001 -153.458 -154.211 -32.6071 -84.2832 -81.6276 -97.3287 -78.1724 -104.661 PRESSAVG: 2764000 2.36271 5.81079 -6.71726 5.81077 -33.4565 -32.0266 -6.7173 -32.0266 29.2013 GPRESSAVG: 2764000 2.26268 6.11623 -6.65631 5.38327 -33.5726 -31.6684 -6.11109 -32.1716 29.3769 TIMING: 2764000 CPU: 7560.39, 0.00258563/step Wall: 7560.39, 0.00258563/step, 1.60596 hours remaining, 209.636719 MB of memory in use. ENERGY: 2764000 574.6925 1822.0235 1708.3254 102.8440 -211755.3233 17904.1882 0.0000 0.0000 34637.2617 -155005.9880 300.3923 -189643.2497 -154924.9010 299.7443 -150.9899 -112.3151 561874.2290 -0.6308 -0.6444 LDB: ============= START OF LOAD BALANCING ============== 7564.43 LDB: ============== END OF LOAD BALANCING =============== 7564.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7564.43 LDB: ============= START OF LOAD BALANCING ============== 7564.69 LDB: Largest compute 5842 load 0.022273 is 18.7% of average load 0.119029 LDB: Average compute 0.001349 is 1.1% of average load 0.119029 LDB: TIME 7564.69 LOAD: AVG 0.119029 MAX 0.166782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 7564.69 LOAD: AVG 0.119029 MAX 0.166782 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: TIME 7564.69 LOAD: AVG 0.119029 MAX 0.166782 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: ============== END OF LOAD BALANCING =============== 7564.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7564.7 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 -5.51178 -86.3286 -48.8019 -86.329 -24.1067 -1.72688 -48.801 -1.72668 -198.492 GPRESSURE: 2765000 13.5522 -18.5822 37.7261 -171.397 -14.7267 23.7333 -10.2618 3.131 -141.402 PRESSAVG: 2765000 -15.4009 -27.5309 4.39966 -27.5309 11.2928 -1.21814 4.39964 -1.21812 13.2595 GPRESSAVG: 2765000 -15.4532 -27.6925 4.39077 -27.1049 11.1033 -1.28382 4.30829 -0.998891 13.4379 TIMING: 2765000 CPU: 7563.11, 0.00271436/step Wall: 7563.11, 0.00271436/step, 1.68516 hours remaining, 211.562500 MB of memory in use. ENERGY: 2765000 598.5398 1803.2480 1717.4549 92.0394 -212071.0471 18338.6548 0.0000 0.0000 34558.5467 -154962.5636 299.7096 -189521.1103 -154869.1394 299.9431 -76.0368 -47.5254 563846.3985 3.0505 3.0293 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2765000 PRESSURE: 2766000 -150.948 107.435 17.1759 107.435 88.3437 89.1168 17.1763 89.1168 -193.177 GPRESSURE: 2766000 -116.316 112.524 59.8186 98.7111 138.411 98.6307 48.7797 43.9275 -184.816 PRESSAVG: 2766000 -14.1576 -16.5787 5.24902 -16.5787 12.7468 32.1033 5.24901 32.1033 0.0438694 GPRESSAVG: 2766000 -14.2801 -16.1745 5.09168 -17.0431 13.0271 32.6332 4.88548 32.0298 -0.160403 TIMING: 2766000 CPU: 7565.7, 0.0025919/step Wall: 7565.7, 0.0025919/step, 1.60842 hours remaining, 211.562500 MB of memory in use. ENERGY: 2766000 611.4022 1775.8241 1719.0814 103.4574 -211709.2003 17990.9930 0.0000 0.0000 34471.8371 -155036.6053 298.9576 -189508.4424 -154943.8203 299.8591 -85.2605 -54.2407 562107.2982 -0.4557 -0.4711 PRESSURE: 2767000 353.957 40.4108 13.9818 40.4096 -3.66303 75.6035 13.9803 75.6037 141.493 GPRESSURE: 2767000 356.939 31.6824 19.8611 41.5752 20.0719 96.471 -86.9174 77.9399 218.53 PRESSAVG: 2767000 1.06872 -5.39929 -22.9054 -5.39931 -25.4694 -15.0262 -22.9053 -15.0261 30.9941 GPRESSAVG: 2767000 0.847942 -5.64915 -22.4014 -5.32569 -25.2811 -14.9602 -23.2773 -15.617 31.0723 TIMING: 2767000 CPU: 7568.28, 0.00258063/step Wall: 7568.28, 0.00258063/step, 1.60071 hours remaining, 211.562500 MB of memory in use. ENERGY: 2767000 590.8847 1777.2160 1739.3710 95.5757 -212708.6808 18557.6874 0.0000 0.0000 34363.5674 -155584.3787 298.0187 -189947.9461 -155491.2911 298.8972 163.9288 198.5135 560961.0833 2.1978 2.2131 PRESSURE: 2768000 -260.656 -6.56509 62.7095 -6.56432 -207.921 114.225 62.7102 114.226 -69.1601 GPRESSURE: 2768000 -194.344 -25.9952 63.0255 7.60567 -220.23 117.309 92.6386 87.5602 -32.5653 PRESSAVG: 2768000 -10.3245 14.6695 33.3762 14.6695 24.0774 -15.125 33.3761 -15.1249 -20.8413 GPRESSAVG: 2768000 -10.0593 14.7065 32.8257 14.8472 23.837 -15.3466 33.3094 -14.8263 -20.9012 TIMING: 2768000 CPU: 7570.87, 0.00258718/step Wall: 7570.87, 0.00258718/step, 1.60405 hours remaining, 211.562500 MB of memory in use. ENERGY: 2768000 602.6456 1764.9903 1731.7292 114.7656 -211929.6412 18022.5256 0.0000 0.0000 34379.5006 -155313.4845 298.1569 -189692.9850 -155219.0071 298.7857 -179.2460 -149.0465 563278.3213 -2.3628 -2.3745 LDB: ============= START OF LOAD BALANCING ============== 7574.91 LDB: ============== END OF LOAD BALANCING =============== 7574.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7574.91 LDB: ============= START OF LOAD BALANCING ============== 7575.17 LDB: Largest compute 5844 load 0.022390 is 18.8% of average load 0.119048 LDB: Average compute 0.001351 is 1.1% of average load 0.119048 LDB: TIME 7575.17 LOAD: AVG 0.119048 MAX 0.169838 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.684 MB LDB: TIME 7575.18 LOAD: AVG 0.119048 MAX 0.169838 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: TIME 7575.18 LOAD: AVG 0.119048 MAX 0.169838 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.75 MB LDB: ============== END OF LOAD BALANCING =============== 7575.18 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7575.18 PRESSURE: 2769000 -55.3767 16.6647 -179.491 16.664 58.1851 -57.1953 -179.491 -57.194 -66.4926 GPRESSURE: 2769000 9.24906 77.1663 -195.129 50.6394 54.655 7.47267 -119.549 -45.6631 -16.2696 PRESSAVG: 2769000 29.8499 -6.22713 -17.8719 -6.22711 -27.0246 8.34291 -17.8719 8.34294 1.83535 GPRESSAVG: 2769000 29.6812 -6.0081 -17.901 -6.57538 -26.7413 8.45795 -17.3065 8.0976 1.83671 TIMING: 2769000 CPU: 7573.48, 0.00261025/step Wall: 7573.48, 0.00261025/step, 1.61763 hours remaining, 208.914062 MB of memory in use. ENERGY: 2769000 619.4133 1841.0512 1738.7527 102.4489 -212612.2898 18413.4366 0.0000 0.0000 34437.4419 -155459.7451 298.6594 -189897.1870 -155371.0537 298.8036 -21.2281 15.8782 562506.2450 1.5535 1.5922 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: 2770000 -146.607 -144.704 -112.199 -144.703 -100.308 81.2321 -112.2 81.2341 -0.00072833 GPRESSURE: 2770000 -90.7645 -175.372 -132.493 -126.421 -118.762 -0.923268 -94.574 79.96 62.1159 PRESSAVG: 2770000 -24.2257 -25.5824 -14.3097 -25.5823 15.8534 16.5321 -14.3097 16.5322 9.0178 GPRESSAVG: 2770000 -24.0548 -26.0838 -14.6659 -25.0084 15.553 16.4861 -14.1458 17.1547 9.2358 TIMING: 2770000 CPU: 7576.08, 0.00259799/step Wall: 7576.08, 0.00259799/step, 1.60931 hours remaining, 209.113281 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: 2770000 608.4356 1853.3511 1736.5768 103.2590 -212099.8169 17953.1298 0.0000 0.0000 34581.3075 -155263.7572 299.9070 -189845.0647 -155171.9382 299.4866 -82.3053 -49.1369 560670.3563 0.2152 0.2447 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2770000 PRESSURE: 2771000 -217.29 58.1228 -96.698 58.1223 -30.6498 14.3879 -96.6981 14.3873 -84.1172 GPRESSURE: 2771000 -224.708 107.029 -155.648 45.9046 31.392 100.718 -45.7486 -14.9253 -33.8949 PRESSAVG: 2771000 20.2867 -26.9764 -12.4724 -26.9764 -24.1415 -6.60791 -12.4724 -6.60794 0.458238 GPRESSAVG: 2771000 20.3502 -26.5901 -12.4273 -27.5188 -24.0922 -6.7931 -11.9691 -6.5227 0.405425 TIMING: 2771000 CPU: 7578.66, 0.00257913/step Wall: 7578.66, 0.00257913/step, 1.59691 hours remaining, 209.113281 MB of memory in use. ENERGY: 2771000 585.2563 1775.0121 1741.4736 90.4300 -212266.5981 18133.8457 0.0000 0.0000 34528.0895 -155412.4908 299.4455 -189940.5803 -155328.4580 299.2074 -110.6855 -75.7371 562670.4722 -1.1322 -1.1122 PRESSURE: 2772000 -45.5284 -128.314 0.289302 -128.314 77.7613 -4.7189 0.289113 -4.71782 -241.599 GPRESSURE: 2772000 3.06684 -186.035 34.8608 -36.147 78.3203 -8.95909 8.75262 -53.2506 -196.17 PRESSAVG: 2772000 2.58874 -4.61792 -16.7471 -4.61789 -46.0786 24.5712 -16.7471 24.5711 27.7114 GPRESSAVG: 2772000 2.51899 -4.72108 -16.1372 -4.20662 -45.8396 24.5943 -16.9616 24.2398 27.3484 TIMING: 2772000 CPU: 7581.23, 0.00257167/step Wall: 7581.23, 0.00257167/step, 1.59158 hours remaining, 209.113281 MB of memory in use. ENERGY: 2772000 607.4768 1821.0554 1716.1364 90.6949 -212481.6801 18205.6958 0.0000 0.0000 34490.9375 -155549.6832 299.1233 -190040.6207 -155457.7768 298.4356 -69.7887 -38.2608 562549.0894 -5.2595 -5.3241 LDB: ============= START OF LOAD BALANCING ============== 7585.26 LDB: ============== END OF LOAD BALANCING =============== 7585.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7585.26 LDB: ============= START OF LOAD BALANCING ============== 7585.52 LDB: Largest compute 5842 load 0.021975 is 18.4% of average load 0.119110 LDB: Average compute 0.001347 is 1.1% of average load 0.119110 LDB: TIME 7585.52 LOAD: AVG 0.11911 MAX 0.168428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.691 MB LDB: TIME 7585.52 LOAD: AVG 0.11911 MAX 0.168428 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: TIME 7585.52 LOAD: AVG 0.11911 MAX 0.168428 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.898 MB LDB: ============== END OF LOAD BALANCING =============== 7585.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7585.53 PRESSURE: 2773000 280.658 -2.26865 -140.29 -2.26915 102.663 99.5376 -140.29 99.5394 168.319 GPRESSURE: 2773000 349.209 70.8884 -3.27579 -75.1567 149.261 123.498 -272.197 123.181 160.818 PRESSAVG: 2773000 13.4186 -11.9346 3.40955 -11.9346 6.38996 13.6534 3.40954 13.6534 -11.8972 GPRESSAVG: 2773000 13.3155 -12.0086 3.51305 -12.3151 6.34949 13.8569 3.17199 13.9856 -11.837 TIMING: 2773000 CPU: 7583.82, 0.00259716/step Wall: 7583.82, 0.00259716/step, 1.60663 hours remaining, 210.523438 MB of memory in use. ENERGY: 2773000 599.6594 1786.8220 1695.9910 92.8266 -212292.4885 18427.8384 0.0000 0.0000 34508.7859 -155180.5653 299.2781 -189689.3512 -155094.0651 299.2140 183.8800 219.7623 562680.3539 2.6371 2.6093 PRESSURE: 2774000 -87.9029 -42.3728 -22.0317 -42.3729 -96.0262 -23.9444 -22.0323 -23.9454 -215.411 GPRESSURE: 2774000 -71.4911 -47.5109 -0.286222 9.28891 -60.4625 4.63208 -23.6795 38.9895 -148.859 PRESSAVG: 2774000 -12.7492 8.75551 3.41055 8.7555 -22.1027 10.1341 3.41055 10.1342 33.8789 GPRESSAVG: 2774000 -13.0308 8.87783 2.98934 8.78486 -22.1998 10.191 3.69711 10.0548 34.1836 TIMING: 2774000 CPU: 7586.41, 0.00258383/step Wall: 7586.41, 0.00258383/step, 1.59767 hours remaining, 210.593750 MB of memory in use. ENERGY: 2774000 623.9555 1741.8272 1687.0768 102.6184 -211868.4103 18050.8753 0.0000 0.0000 34590.7639 -155071.2933 299.9890 -189662.0572 -154979.1016 299.8127 -133.1133 -93.6042 561936.4087 -0.3243 -0.3490 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: 2775000 -43.7906 -139.803 21.7952 -139.803 51.3529 -33.6286 21.7945 -33.6284 123.296 GPRESSURE: 2775000 -12.2108 -152.558 64.3555 -211.802 115.841 -41.7619 19.5655 -21.5427 112.622 PRESSAVG: 2775000 40.2464 -14.6768 14.2529 -14.6768 -32.4299 -19.7685 14.2529 -19.7685 1.12302 GPRESSAVG: 2775000 40.4614 -14.4716 14.1604 -14.4248 -32.3262 -19.7893 14.0676 -19.5949 1.23849 TIMING: 2775000 CPU: 7589.02, 0.00260901/step Wall: 7589.02, 0.00260901/step, 1.61251 hours remaining, 210.593750 MB of memory in use. ENERGY: 2775000 593.9529 1763.0501 1756.9580 92.5530 -212092.8473 18241.0325 0.0000 0.0000 34598.4106 -155046.8901 300.0554 -189645.3008 -154949.8183 300.3018 43.6195 72.0840 560488.9334 2.9798 3.1246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2775000 PRESSURE: 2776000 116.465 -181.167 -109.975 -181.166 104.646 62.9833 -109.976 62.9833 -120.077 GPRESSURE: 2776000 110.889 -197.885 -57.7902 -199.573 192.775 48.2536 -77.9203 12.2051 -90.7982 PRESSAVG: 2776000 -8.33534 -15.6393 15.1237 -15.6393 -3.48263 -8.27741 15.1237 -8.27745 10.7913 GPRESSAVG: 2776000 -8.4067 -15.5551 14.989 -15.8928 -3.40095 -8.1706 14.7764 -8.60704 10.6183 TIMING: 2776000 CPU: 7591.63, 0.00260957/step Wall: 7591.63, 0.00260957/step, 1.61214 hours remaining, 210.593750 MB of memory in use. ENERGY: 2776000 621.3066 1754.0610 1761.6783 104.6531 -212375.6373 18296.4942 0.0000 0.0000 34608.0517 -155229.3923 300.1390 -189837.4440 -155133.9561 299.7296 33.6781 70.9551 561052.1698 -0.3422 -0.3964 LDB: ============= START OF LOAD BALANCING ============== 7595.66 LDB: ============== END OF LOAD BALANCING =============== 7595.66 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7595.66 LDB: ============= START OF LOAD BALANCING ============== 7595.92 LDB: Largest compute 5842 load 0.022561 is 18.9% of average load 0.119083 LDB: Average compute 0.001348 is 1.1% of average load 0.119083 LDB: TIME 7595.93 LOAD: AVG 0.119083 MAX 0.166673 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.27 MB LDB: TIME 7595.93 LOAD: AVG 0.119083 MAX 0.166673 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: TIME 7595.93 LOAD: AVG 0.119083 MAX 0.166673 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.27 MB LDB: ============== END OF LOAD BALANCING =============== 7595.93 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7595.93 PRESSURE: 2777000 17.4515 -95.1974 -27.1142 -95.1974 -56.5791 -89.5386 -27.1139 -89.5388 -81.8162 GPRESSURE: 2777000 26.3742 -37.7644 -84.06 -253.956 -37.7515 -40.0511 -2.5688 -79.9181 -14.6658 PRESSAVG: 2777000 -10.5152 -36.1106 9.59665 -36.1106 -2.45689 -11.9148 9.59665 -11.9149 25.1831 GPRESSAVG: 2777000 -10.4154 -36.5892 9.74624 -36.0615 -2.60773 -11.9356 10.0529 -11.8781 25.1789 TIMING: 2777000 CPU: 7594.24, 0.00261158/step Wall: 7594.24, 0.00261158/step, 1.61265 hours remaining, 208.867188 MB of memory in use. ENERGY: 2777000 618.9283 1803.9144 1717.4624 105.2141 -212293.9635 18192.4105 0.0000 0.0000 34635.1022 -155220.9316 300.3736 -189856.0338 -155126.6836 299.7961 -40.3146 -8.6811 561932.7355 4.0704 4.0519 PRESSURE: 2778000 -172.877 -49.1597 -45.0808 -49.1595 -77.0845 -49.6731 -45.0807 -49.6739 274.289 GPRESSURE: 2778000 -173.974 -88.8633 -42.7628 -8.53747 -9.29279 -69.8421 -59.1354 -52.2321 301.027 PRESSAVG: 2778000 13.228 -25.0924 24.3447 -25.0924 36.586 7.23274 24.3447 7.23279 -36.4025 GPRESSAVG: 2778000 13.3927 -25.0509 24.5327 -24.9419 36.6079 6.81852 24.0904 7.14389 -36.6226 TIMING: 2778000 CPU: 7596.82, 0.00258535/step Wall: 7596.82, 0.00258535/step, 1.59573 hours remaining, 208.867188 MB of memory in use. ENERGY: 2778000 585.5544 1818.8118 1730.1106 102.4079 -212301.0900 18278.7486 0.0000 0.0000 34562.9069 -155222.5499 299.7475 -189785.4568 -155131.0020 299.7236 8.1090 39.2534 562136.8372 4.4705 4.4594 PRESSURE: 2779000 -77.2106 152.305 53.0566 152.307 -207.477 109.665 53.0568 109.666 -239.836 GPRESSURE: 2779000 -54.1638 102.938 81.3257 50.3071 -170.216 175.397 105.789 83.7167 -199.447 PRESSAVG: 2779000 -29.4032 10.8954 24.8034 10.8954 20.5703 27.7957 24.8034 27.7957 18.8799 GPRESSAVG: 2779000 -29.6847 10.5023 24.7376 11.1424 20.8263 28.229 24.5037 27.8482 19.1042 TIMING: 2779000 CPU: 7599.41, 0.00259025/step Wall: 7599.41, 0.00259025/step, 1.59804 hours remaining, 208.867188 MB of memory in use. ENERGY: 2779000 609.8940 1750.1148 1723.4206 98.2380 -212200.0692 18153.4864 0.0000 0.0000 34428.3658 -155436.5497 298.5806 -189864.9155 -155345.2605 299.1623 -174.8412 -141.2756 561490.4525 3.3490 3.4153 PRESSURE: 2780000 -230.103 -96.8292 -52.3377 -96.829 -318.026 -256.015 -52.3379 -256.013 -193.934 GPRESSURE: 2780000 -215.861 -141.364 15.6797 -63.9407 -317.939 -175.769 -114.843 -242.86 -114.722 PRESSAVG: 2780000 -29.7205 -3.96384 -0.98556 -3.96383 31.2784 13.4509 -0.985597 13.4509 -14.1713 GPRESSAVG: 2780000 -29.511 -3.65152 -0.743946 -4.30552 31.0574 13.6998 -0.592764 13.2922 -14.261 TIMING: 2780000 CPU: 7602.01, 0.00259257/step Wall: 7602.01, 0.00259257/step, 1.59875 hours remaining, 208.867188 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: 2780000 590.3896 1800.6792 1727.3507 97.8266 -211592.8219 17879.8180 0.0000 0.0000 34446.1550 -155050.6028 298.7349 -189496.7578 -154961.5326 299.2800 -247.3542 -216.1742 562958.7969 -4.2045 -4.2382 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 ============== 7606.15 LDB: ============== END OF LOAD BALANCING =============== 7606.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7606.15 LDB: ============= START OF LOAD BALANCING ============== 7606.41 LDB: Largest compute 5842 load 0.021712 is 18.2% of average load 0.119075 LDB: Average compute 0.001339 is 1.1% of average load 0.119075 LDB: TIME 7606.41 LOAD: AVG 0.119075 MAX 0.171309 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.926 MB LDB: TIME 7606.42 LOAD: AVG 0.119075 MAX 0.171309 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: TIME 7606.42 LOAD: AVG 0.119075 MAX 0.171309 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7606.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7606.42 PRESSURE: 2781000 -5.48466 82.6004 -56.6181 82.6016 -21.2805 -4.54142 -56.6173 -4.54169 -36.2136 GPRESSURE: 2781000 26.9267 63.5151 -47.2478 23.0483 5.15745 -29.0493 -51.5482 74.9261 -0.75874 PRESSAVG: 2781000 -17.3683 0.953771 18.1606 0.953736 -6.36128 -0.875421 18.1606 -0.875414 37.3681 GPRESSAVG: 2781000 -17.6192 1.08495 17.7831 0.49653 -6.09263 -0.903103 18.3294 -0.820372 37.4279 TIMING: 2781000 CPU: 7604.72, 0.0027127/step Wall: 7604.72, 0.0027127/step, 1.67208 hours remaining, 209.957031 MB of memory in use. ENERGY: 2781000 592.6729 1776.4279 1730.5234 99.3842 -212356.5846 18172.6921 0.0000 0.0000 34756.4436 -155228.4405 301.4259 -189984.8841 -155140.7966 299.9378 -20.9929 10.4418 561839.5493 4.5462 4.5720 PRESSURE: 2782000 -88.1556 49.8624 -168.817 49.8616 -24.0614 57.9584 -168.815 57.9591 -57.8938 GPRESSURE: 2782000 -80.7726 16.1881 -157.32 68.9012 70.2025 3.73643 -151.3 -3.82738 -63.1109 PRESSAVG: 2782000 -9.04511 -16.6184 16.6785 -16.6184 12.0006 5.03958 16.6785 5.03957 1.64662 GPRESSAVG: 2782000 -8.66469 -16.4528 16.6377 -16.1373 11.703 4.9203 16.7375 5.29798 1.51789 TIMING: 2782000 CPU: 7607.3, 0.00257857/step Wall: 7607.3, 0.00257857/step, 1.58868 hours remaining, 209.957031 MB of memory in use. ENERGY: 2782000 615.2637 1780.2800 1759.2445 107.2392 -212183.0523 18194.2942 0.0000 0.0000 34438.3263 -155288.4045 298.6670 -189726.7308 -155190.3075 299.7321 -56.7036 -24.5603 562960.9237 1.5340 1.5187 PRESSURE: 2783000 -61.945 -78.6562 112.017 -78.6569 -53.9431 54.5617 112.018 54.5615 52.6268 GPRESSURE: 2783000 -2.69686 -143.128 145.468 -97.2877 9.30943 -28.0093 111.345 37.0981 16.1773 PRESSAVG: 2783000 12.2543 49.4935 14.9043 49.4936 4.93959 5.12984 14.9043 5.12985 -20.9992 GPRESSAVG: 2783000 12.1875 49.261 15.3595 49.1148 4.99322 4.97206 14.6034 4.91971 -21.0012 TIMING: 2783000 CPU: 7609.88, 0.00257792/step Wall: 7609.88, 0.00257792/step, 1.58757 hours remaining, 209.957031 MB of memory in use. ENERGY: 2783000 591.8355 1831.9370 1699.4697 101.1912 -212149.1998 18034.3289 0.0000 0.0000 34422.6325 -155467.8051 298.5309 -189890.4376 -155377.4127 299.7285 -21.0871 7.5966 561132.3291 -1.2684 -1.2735 PRESSURE: 2784000 147.745 -52.6021 -44.6561 -52.6019 -129.403 103.662 -44.6561 103.662 -222.842 GPRESSURE: 2784000 176.116 -54.675 7.53101 8.46866 -65.891 73.5636 -125.302 139.408 -212.19 PRESSAVG: 2784000 -17.2217 2.0924 -23.679 2.09241 19.9791 -20.6088 -23.679 -20.6088 -2.37723 GPRESSAVG: 2784000 -17.2939 2.16783 -23.9836 2.27858 19.8728 -20.4367 -23.2773 -20.8295 -2.27866 TIMING: 2784000 CPU: 7612.45, 0.00257398/step Wall: 7612.45, 0.00257398/step, 1.58443 hours remaining, 209.957031 MB of memory in use. ENERGY: 2784000 582.3255 1776.4932 1727.7790 87.0556 -212237.1002 18094.0738 0.0000 0.0000 34411.1804 -155558.1925 298.4316 -189969.3729 -155469.1247 299.1537 -68.1666 -33.9883 562796.4759 0.1267 0.1001 LDB: ============= START OF LOAD BALANCING ============== 7616.48 LDB: ============== END OF LOAD BALANCING =============== 7616.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7616.48 LDB: ============= START OF LOAD BALANCING ============== 7616.74 LDB: Largest compute 5842 load 0.023572 is 19.8% of average load 0.119052 LDB: Average compute 0.001345 is 1.1% of average load 0.119052 LDB: TIME 7616.74 LOAD: AVG 0.119052 MAX 0.165143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.445 MB LDB: TIME 7616.75 LOAD: AVG 0.119052 MAX 0.165143 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: TIME 7616.75 LOAD: AVG 0.119052 MAX 0.165143 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: ============== END OF LOAD BALANCING =============== 7616.75 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7616.75 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2785000 WRITING COORDINATES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2785000 -258.064 144.636 57.6287 144.637 7.79768 121.499 57.6293 121.501 -2.6894 GPRESSURE: 2785000 -212.184 105.049 -56.5162 133.542 77.277 106.323 68.384 103.173 -5.68877 PRESSAVG: 2785000 10.944 -0.00370766 -0.792795 -0.003734 -15.1881 -5.98096 -0.792815 -5.98099 5.23209 GPRESSAVG: 2785000 10.9134 -0.142734 -0.49588 -0.179206 -14.9804 -5.9738 -0.805794 -5.5881 5.14169 TIMING: 2785000 CPU: 7615.06, 0.00260641/step Wall: 7615.06, 0.00260641/step, 1.60367 hours remaining, 210.867188 MB of memory in use. ENERGY: 2785000 629.0873 1785.2136 1701.1618 85.9222 -212205.2789 18106.9185 0.0000 0.0000 34501.2234 -155395.7521 299.2125 -189896.9755 -155301.0317 298.8204 -84.3186 -46.8652 561519.7741 0.3293 0.3582 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2785000 WRITING VELOCITIES TO RESTART FILE AT STEP 2785000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2786000 139.365 162.562 -42.4754 162.561 -112.22 -27.726 -42.4752 -27.7266 313.545 GPRESSURE: 2786000 121.732 91.8003 -29.2666 176.733 -58.5875 -4.92391 -39.7901 18.8019 376.578 PRESSAVG: 2786000 34.5632 10.1433 25.2932 10.1433 -18.0161 -27.9161 25.2932 -27.9161 -0.998944 GPRESSAVG: 2786000 34.5369 10.5678 25.3274 10.1719 -17.9949 -28.237 25.472 -27.6156 -0.985654 TIMING: 2786000 CPU: 7617.65, 0.0025972/step Wall: 7617.65, 0.0025972/step, 1.59728 hours remaining, 210.867188 MB of memory in use. ENERGY: 2786000 630.9512 1736.0474 1742.5280 101.2546 -212360.1972 18552.4569 0.0000 0.0000 34532.1798 -155064.7794 299.4810 -189596.9592 -154971.6448 299.2748 113.5636 146.5741 562290.9837 5.1827 5.1854 PRESSURE: 2787000 -45.1443 -228.211 -108.648 -228.211 -159.524 15.9721 -108.65 15.973 -143.654 GPRESSURE: 2787000 -17.4704 -295.455 -196.737 -217.885 -132.786 27.7175 -25.6184 40.6679 -88.8074 PRESSAVG: 2787000 -23.297 1.49683 -2.49254 1.49684 -24.0668 19.4287 -2.49253 19.4286 53.7858 GPRESSAVG: 2787000 -23.3181 1.49637 -2.81673 1.53955 -24.0421 19.7611 -2.43474 18.8791 53.5998 TIMING: 2787000 CPU: 7620.23, 0.00257336/step Wall: 7620.23, 0.00257336/step, 1.5819 hours remaining, 210.867188 MB of memory in use. ENERGY: 2787000 556.0328 1764.1685 1718.7671 92.6255 -212093.4653 18015.0798 0.0000 0.0000 34727.0733 -155219.7182 301.1712 -189946.7915 -155126.7631 299.4869 -116.1074 -79.6880 560814.6794 2.1406 2.0799 PRESSURE: 2788000 -91.8461 1.46321 101.806 1.46319 13.5348 -23.7669 101.808 -23.7679 -101.82 GPRESSURE: 2788000 -30.4484 87.3655 43.7335 -106.699 70.9663 -50.1915 142.513 67.2982 -119.61 PRESSAVG: 2788000 4.38922 9.15394 24.7804 9.15395 -10.8812 -14.3586 24.7804 -14.3585 12.8322 GPRESSAVG: 2788000 4.56829 9.51275 24.9688 8.54419 -10.8426 -15.0438 24.5476 -13.8606 12.7869 TIMING: 2788000 CPU: 7622.8, 0.00257336/step Wall: 7622.8, 0.00257336/step, 1.58119 hours remaining, 210.867188 MB of memory in use. ENERGY: 2788000 590.4544 1785.8519 1726.9813 96.8409 -212439.1074 18450.0515 0.0000 0.0000 34666.9289 -155121.9986 300.6496 -189788.9275 -155033.4690 299.8381 -60.0439 -26.3641 562580.0209 2.1134 2.1709 LDB: ============= START OF LOAD BALANCING ============== 7626.83 LDB: ============== END OF LOAD BALANCING =============== 7626.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7626.83 LDB: ============= START OF LOAD BALANCING ============== 7627.09 LDB: Largest compute 5842 load 0.021974 is 18.5% of average load 0.119034 LDB: Average compute 0.001348 is 1.1% of average load 0.119034 LDB: TIME 7627.09 LOAD: AVG 0.119034 MAX 0.166535 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.496 MB LDB: TIME 7627.1 LOAD: AVG 0.119034 MAX 0.166535 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.496 MB LDB: TIME 7627.1 LOAD: AVG 0.119034 MAX 0.166535 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7627.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7627.1 PRESSURE: 2789000 -201.288 -103.14 -167.435 -103.139 57.842 6.21549 -167.434 6.21391 180.129 GPRESSURE: 2789000 -161.783 -108.256 -220.873 -113.701 127.92 23.3813 -122.345 -25.3651 185.569 PRESSAVG: 2789000 -10.3981 11.1842 30.1215 11.1842 -0.222398 -33.2756 30.1215 -33.2757 -2.148 GPRESSAVG: 2789000 -10.0921 10.8577 29.6448 11.6827 -0.344607 -33.3585 30.1554 -33.1543 -2.38086 TIMING: 2789000 CPU: 7625.39, 0.00259257/step Wall: 7625.39, 0.00259257/step, 1.59227 hours remaining, 210.582031 MB of memory in use. ENERGY: 2789000 598.0193 1815.3475 1711.7663 99.1357 -212435.3940 18327.8581 0.0000 0.0000 34879.3062 -155003.9609 302.4914 -189883.2671 -154906.7787 300.2619 12.2275 50.5687 561353.1144 -4.2562 -4.2725 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2790000 WRITING COORDINATES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2790000 53.1553 43.6593 -28.7654 43.6585 -3.51463 -142.438 -28.7658 -142.437 54.7397 GPRESSURE: 2790000 53.295 -36.8349 -86.1408 146.697 39.178 -113.084 25.4485 -159.667 114.86 PRESSAVG: 2790000 -25.1247 -20.077 11.5476 -20.077 38.6889 -22.8814 11.5475 -22.8814 1.18928 GPRESSAVG: 2790000 -25.3532 -19.9996 11.8596 -19.959 38.8472 -22.4344 10.8617 -23.2894 1.37152 TIMING: 2790000 CPU: 7627.98, 0.00258417/step Wall: 7627.98, 0.00258417/step, 1.5864 hours remaining, 210.648438 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: 2790000 576.3199 1741.1716 1728.7600 87.7400 -212630.6812 18504.2825 0.0000 0.0000 34411.1596 -155581.2476 298.4314 -189992.4072 -155484.6960 299.4179 34.7935 69.1111 563231.6329 4.9178 4.9552 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2790000 WRITING VELOCITIES TO RESTART FILE AT STEP 2790000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2791000 103.396 -3.91235 -24.4091 -3.91179 -39.7589 68.1609 -24.4098 68.1609 23.8664 GPRESSURE: 2791000 119.319 32.7406 -56.2456 40.385 8.37947 81.9419 38.2841 78.0818 61.4004 PRESSAVG: 2791000 -26.3572 -38.7124 -10.0621 -38.7125 -6.76303 32.2944 -10.0622 32.2944 37.3927 GPRESSAVG: 2791000 -26.4206 -38.6745 -9.92761 -38.5665 -6.6819 32.0423 -9.69675 32.4854 37.4043 TIMING: 2791000 CPU: 7630.56, 0.00258485/step Wall: 7630.56, 0.00258485/step, 1.58609 hours remaining, 210.648438 MB of memory in use. ENERGY: 2791000 578.2118 1764.8436 1729.7077 95.9922 -212287.8268 18201.3894 0.0000 0.0000 34385.4370 -155532.2450 298.2083 -189917.6821 -155443.1795 298.0894 29.1679 63.0331 562307.4663 1.4241 1.4339 PRESSURE: 2792000 -78.8957 163.812 65.1103 163.813 71.2977 88.5189 65.11 88.519 -72.9548 GPRESSURE: 2792000 -1.42544 216.8 -15.3882 147.867 79.0109 59.4438 132.076 66.8552 -56.3797 PRESSAVG: 2792000 18.9933 -2.73789 13.3042 -2.73791 -0.341595 0.487418 13.3041 0.487424 -6.47025 GPRESSAVG: 2792000 19.3541 -2.70798 13.1297 -2.81483 -0.545657 0.462343 13.3865 0.752254 -6.68908 TIMING: 2792000 CPU: 7633.14, 0.00258146/step Wall: 7633.14, 0.00258146/step, 1.58329 hours remaining, 210.648438 MB of memory in use. ENERGY: 2792000 600.6412 1791.9501 1707.2908 102.7074 -212729.5559 18503.5881 0.0000 0.0000 34514.2044 -155509.1738 299.3251 -190023.3782 -155403.0297 298.3915 -26.8509 7.0686 562181.8217 4.0605 4.0398 LDB: ============= START OF LOAD BALANCING ============== 7637.17 LDB: ============== END OF LOAD BALANCING =============== 7637.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7637.18 LDB: ============= START OF LOAD BALANCING ============== 7637.43 LDB: Largest compute 5842 load 0.022441 is 18.8% of average load 0.119062 LDB: Average compute 0.001352 is 1.1% of average load 0.119062 LDB: TIME 7637.44 LOAD: AVG 0.119062 MAX 0.162626 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.273 MB LDB: TIME 7637.44 LOAD: AVG 0.119062 MAX 0.162626 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: TIME 7637.44 LOAD: AVG 0.119062 MAX 0.162626 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.273 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7637.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7637.44 PRESSURE: 2793000 -312.677 -100.59 -23.0777 -100.59 -225.182 54.5955 -23.0779 54.5971 -103.948 GPRESSURE: 2793000 -308.713 -21.3431 -41.4677 -194.476 -120.19 39.3966 -46.865 42.397 -113.974 PRESSAVG: 2793000 3.36402 -0.767778 26.3805 -0.767777 -16.6602 2.23432 26.3805 2.23433 18.3758 GPRESSAVG: 2793000 3.05214 -0.920309 26.1941 -1.20718 -16.6859 2.40491 26.4102 1.9575 18.5446 TIMING: 2793000 CPU: 7635.74, 0.00260101/step Wall: 7635.74, 0.00260101/step, 1.59456 hours remaining, 210.214844 MB of memory in use. ENERGY: 2793000 592.6847 1752.5122 1713.7054 102.3088 -212124.1931 17936.9642 0.0000 0.0000 34443.3702 -155582.6477 298.7108 -190026.0179 -155487.1500 299.4291 -213.9354 -180.9590 561501.2933 1.6932 1.6370 PRESSURE: 2794000 -132.259 19.0371 40.3342 19.0371 -207.869 67.6483 40.3337 67.649 -128.892 GPRESSURE: 2794000 -150.776 5.28591 57.1703 6.32435 -156.47 -38.483 59.8777 188.775 -69.2438 PRESSAVG: 2794000 -5.71745 -46.7759 -21.6315 -46.7759 12.3245 1.70591 -21.6316 1.70594 -10.055 GPRESSAVG: 2794000 -5.49307 -46.8169 -21.5297 -46.611 12.4405 1.80395 -21.921 1.73247 -10.1545 TIMING: 2794000 CPU: 7638.34, 0.00259993/step Wall: 7638.34, 0.00259993/step, 1.59318 hours remaining, 210.214844 MB of memory in use. ENERGY: 2794000 595.0709 1782.2147 1753.3273 103.3915 -212200.3806 18088.2002 0.0000 0.0000 34495.9488 -155382.2271 299.1668 -189878.1760 -155288.6715 298.1522 -156.3398 -125.4966 563277.1091 -1.1493 -1.0690 PRESSURE: 2795000 -193.324 54.0591 -105.201 54.0594 -87.3687 -70.0089 -105.2 -70.0087 -53.192 GPRESSURE: 2795000 -145.904 34.6076 -161.424 41.887 -62.4539 16.5385 -50.7635 -186.295 -36.6011 PRESSAVG: 2795000 18.446 -9.83208 8.92138 -9.8321 -24.9381 -6.16993 8.92139 -6.16996 13.136 GPRESSAVG: 2795000 18.2038 -9.35603 8.89883 -10.3526 -24.9362 -6.09704 8.74971 -6.41798 13.4571 TIMING: 2795000 CPU: 7640.93, 0.00258099/step Wall: 7640.93, 0.00258099/step, 1.58086 hours remaining, 210.214844 MB of memory in use. ENERGY: 2795000 593.8516 1741.6662 1706.7357 96.8045 -212282.2333 18251.8496 0.0000 0.0000 34501.3185 -155390.0073 299.2133 -189891.3258 -155295.9931 298.5568 -111.2947 -81.6531 563067.0971 2.2147 2.2416 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2795000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2795000 WRITING COORDINATES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2796000 45.9683 -1.4759 273.562 -1.4767 -146.57 37.1264 273.562 37.1264 174.11 GPRESSURE: 2796000 65.7791 28.6257 272.784 -36.1279 -161.943 -32.0471 292.869 13.5521 269.807 PRESSAVG: 2796000 10.077 8.05585 -13.8647 8.05587 -26.6787 -7.00342 -13.8647 -7.00347 9.66321 GPRESSAVG: 2796000 10.2967 8.00493 -13.8373 8.38942 -26.5106 -7.35398 -14.0035 -6.59438 9.37298 TIMING: 2796000 CPU: 7643.57, 0.00264095/step Wall: 7643.57, 0.00264095/step, 1.61685 hours remaining, 210.214844 MB of memory in use. ENERGY: 2796000 594.7682 1820.8535 1735.7092 94.6236 -212446.0545 18255.5493 0.0000 0.0000 34672.3481 -155272.2025 300.6966 -189944.5506 -155176.9594 299.1653 24.5030 57.8810 562356.1990 -2.3128 -2.2803 LDB: ============= START OF LOAD BALANCING ============== 7647.59 LDB: ============== END OF LOAD BALANCING =============== 7647.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7647.6 LDB: ============= START OF LOAD BALANCING ============== 7647.86 LDB: Largest compute 5842 load 0.022233 is 18.7% of average load 0.119088 LDB: Average compute 0.001347 is 1.1% of average load 0.119088 LDB: TIME 7647.86 LOAD: AVG 0.119088 MAX 0.166858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.125 MB LDB: TIME 7647.86 LOAD: AVG 0.119088 MAX 0.166858 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.129 MB LDB: TIME 7647.86 LOAD: AVG 0.119088 MAX 0.166858 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.129 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7647.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 7647.87 Info: useSync: 0 useProxySync: 0 PRESSURE: 2797000 -35.4681 -13.4451 -134.257 -13.4449 170.078 -95.0106 -134.257 -95.0117 162.745 GPRESSURE: 2797000 1.24544 -52.7876 -178.74 90.5734 232.754 -120.656 -68.6785 -107.405 149.284 PRESSAVG: 2797000 18.1804 11.8115 17.7149 11.8115 39.6302 -5.17188 17.7149 -5.17187 -54.2658 GPRESSAVG: 2797000 18.1315 11.9064 17.7573 12.0572 39.5835 -4.68883 17.5332 -4.99298 -54.3622 TIMING: 2797000 CPU: 7646.16, 0.00259377/step Wall: 7646.16, 0.00259377/step, 1.58725 hours remaining, 209.187500 MB of memory in use. ENERGY: 2797000 610.7387 1788.0820 1744.3889 92.0375 -212581.6674 18391.5984 0.0000 0.0000 34417.3565 -155537.4653 298.4852 -189954.8219 -155437.3671 299.3250 99.1183 127.7610 559756.2294 1.1816 1.1176 PRESSURE: 2798000 -293.755 14.7733 156.978 14.773 -32.4419 -32.2728 156.979 -32.2723 -80.3105 GPRESSURE: 2798000 -228.045 -12.5737 83.3402 26.0989 -8.52762 -9.94453 200.375 -102.327 -70.9376 PRESSAVG: 2798000 16.127 35.263 0.36471 35.263 -14.3484 11.6192 0.364694 11.6192 6.00141 GPRESSAVG: 2798000 15.8842 34.8972 0.590701 35.4015 -14.3056 11.5654 0.438169 11.4852 6.14655 TIMING: 2798000 CPU: 7648.74, 0.00258151/step Wall: 7648.74, 0.00258151/step, 1.57903 hours remaining, 209.257812 MB of memory in use. ENERGY: 2798000 618.1474 1825.9622 1734.7144 111.9353 -212245.2099 18225.1354 0.0000 0.0000 34577.1328 -155152.1825 299.8708 -189729.3153 -155062.8458 300.0766 -135.5025 -102.5035 562655.3652 2.5934 2.5751 PRESSURE: 2799000 182.634 -40.8988 96.0545 -40.8993 -67.4282 -51.7553 96.0552 -51.7564 -244.822 GPRESSURE: 2799000 205.368 -24.5567 191.914 -62.5075 -44.2762 -39.0973 11.2554 -73.712 -180.489 PRESSAVG: 2799000 11.0923 5.19345 -21.1099 5.1935 -13.8454 -5.9273 -21.1099 -5.92732 7.1198 GPRESSAVG: 2799000 11.2019 5.41357 -21.3054 4.9125 -13.8894 -5.70641 -21.1302 -5.8476 7.0984 TIMING: 2799000 CPU: 7651.32, 0.00257996/step Wall: 7651.32, 0.00257996/step, 1.57736 hours remaining, 209.257812 MB of memory in use. ENERGY: 2799000 611.8230 1746.6246 1744.6679 101.1101 -211973.8388 18206.9162 0.0000 0.0000 34660.9376 -154901.7595 300.5976 -189562.6971 -154802.8130 300.1196 -43.2055 -6.4656 562381.4355 1.4556 1.4703 PRESSURE: 2800000 -81.2567 74.9961 74.6968 74.9961 -134.339 56.971 74.6961 56.9701 -44.4004 GPRESSURE: 2800000 20.9954 -3.91516 140.556 125.399 -156.085 -9.92858 -23.3014 155.431 -23.2047 PRESSAVG: 2800000 -8.09214 -6.62483 -1.25164 -6.62483 27.4123 24.4498 -1.25167 24.4497 -7.54281 GPRESSAVG: 2800000 -7.90858 -6.69184 -1.13175 -6.74014 27.5144 23.9859 -1.16482 24.6795 -7.64886 TIMING: 2800000 CPU: 7653.91, 0.00259353/step Wall: 7653.91, 0.00259353/step, 1.58493 hours remaining, 209.257812 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: 2800000 614.7996 1802.8249 1753.7694 99.6789 -212497.9404 18314.2830 0.0000 0.0000 34707.1108 -155205.4739 300.9981 -189912.5847 -155115.0577 299.9521 -86.6653 -52.7648 563831.5145 3.9258 3.9857 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2800000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2800000 WRITING COORDINATES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2800000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7657.97 LDB: ============== END OF LOAD BALANCING =============== 7657.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7657.97 LDB: ============= START OF LOAD BALANCING ============== 7658.23 LDB: Largest compute 5842 load 0.022488 is 18.9% of average load 0.119006 LDB: Average compute 0.001345 is 1.1% of average load 0.119006 LDB: TIME 7658.23 LOAD: AVG 0.119006 MAX 0.163385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.473 MB LDB: TIME 7658.23 LOAD: AVG 0.119006 MAX 0.163385 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: TIME 7658.23 LOAD: AVG 0.119006 MAX 0.163385 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.551 MB LDB: ============== END OF LOAD BALANCING =============== 7658.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7658.24 PRESSURE: 2801000 -250.083 80.2941 -153.182 80.2941 -196.704 -33.8875 -153.182 -33.8854 -28.2806 GPRESSURE: 2801000 -203.285 76.9924 -126.906 82.7921 -144.387 -80.801 -144.149 -51.8982 -26.9298 PRESSAVG: 2801000 20.9927 35.4475 -32.7871 35.4475 28.8591 -7.13272 -32.7871 -7.13269 -32.4213 GPRESSAVG: 2801000 20.782 35.5362 -32.7111 35.7629 28.8279 -6.93707 -32.8179 -7.78731 -32.344 TIMING: 2801000 CPU: 7656.54, 0.00262406/step Wall: 7656.54, 0.00262406/step, 1.60287 hours remaining, 207.046875 MB of memory in use. ENERGY: 2801000 627.7371 1810.9610 1722.4393 100.2057 -212259.3490 18192.4094 0.0000 0.0000 34459.5174 -155346.0792 298.8508 -189805.5966 -155253.0523 299.3732 -158.3558 -124.8672 564427.9783 5.8102 5.7553 PRESSURE: 2802000 85.4783 99.639 -30.2234 99.6382 411.383 60.2506 -30.2249 60.25 59.6862 GPRESSURE: 2802000 73.2501 127.877 22.6701 155.895 504.419 117.232 -42.75 37.0394 71.2382 PRESSAVG: 2802000 -4.26254 -1.39696 12.1181 -1.39694 3.46164 30.76 12.1181 30.76 7.02932 GPRESSAVG: 2802000 -4.07722 -1.40231 11.7847 -1.40738 3.53091 31.2752 12.1476 30.9927 6.87297 TIMING: 2802000 CPU: 7659.12, 0.00257799/step Wall: 7659.12, 0.00257799/step, 1.574 hours remaining, 207.046875 MB of memory in use. ENERGY: 2802000 569.0966 1796.0211 1731.7773 98.7076 -212742.1349 18510.8386 0.0000 0.0000 34587.3389 -155448.3549 299.9593 -190035.6938 -155349.7480 299.1919 185.5159 216.3024 561900.4508 2.0761 2.1089 PRESSURE: 2803000 131.264 44.2566 19.4918 44.2557 -71.0663 -244.301 19.4915 -244.299 156.862 GPRESSURE: 2803000 205.956 111.825 -71.3593 20.3424 -15.9174 -176.11 46.2602 -200.834 124.106 PRESSAVG: 2803000 9.9843 -4.03111 -26.487 -4.03112 8.47778 4.61482 -26.487 4.61485 -18.383 GPRESSAVG: 2803000 9.7158 -4.15978 -26.5657 -4.1461 8.45427 4.46547 -25.7789 4.91113 -18.2119 TIMING: 2803000 CPU: 7661.7, 0.00258113/step Wall: 7661.7, 0.00258113/step, 1.5752 hours remaining, 207.046875 MB of memory in use. ENERGY: 2803000 603.4149 1752.4385 1726.9642 98.1605 -212865.5647 18505.9540 0.0000 0.0000 34422.2364 -155756.3961 298.5275 -190178.6325 -155666.1602 298.9586 72.3534 104.7146 560055.2235 0.0264 -0.0139 PRESSURE: 2804000 -96.9155 64.2792 59.4926 64.2782 -87.3634 51.0145 59.4932 51.0144 -144.512 GPRESSURE: 2804000 -24.3165 76.5954 -22.7321 62.718 -65.9679 181.709 91.3824 32.932 -136.165 PRESSAVG: 2804000 18.5602 9.12289 -7.8887 9.12289 8.75544 3.88397 -7.88869 3.88394 -28.7333 GPRESSAVG: 2804000 18.6305 9.03514 -7.82657 9.01597 8.57559 3.48512 -8.23174 3.94446 -28.7257 TIMING: 2804000 CPU: 7664.28, 0.00258312/step Wall: 7664.28, 0.00258312/step, 1.5757 hours remaining, 207.046875 MB of memory in use. ENERGY: 2804000 589.8510 1806.6217 1743.5572 95.7815 -212448.7265 18235.8991 0.0000 0.0000 34373.8667 -155603.1492 298.1080 -189977.0160 -155514.9854 297.6834 -109.5971 -75.4833 563907.1111 -0.4726 -0.5065 LDB: ============= START OF LOAD BALANCING ============== 7668.32 LDB: ============== END OF LOAD BALANCING =============== 7668.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7668.32 LDB: ============= START OF LOAD BALANCING ============== 7668.58 LDB: Largest compute 5842 load 0.022043 is 18.5% of average load 0.119064 LDB: Average compute 0.001351 is 1.1% of average load 0.119064 LDB: TIME 7668.58 LOAD: AVG 0.119064 MAX 0.163166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.105 MB LDB: TIME 7668.58 LOAD: AVG 0.119064 MAX 0.163166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: TIME 7668.58 LOAD: AVG 0.119064 MAX 0.163166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7668.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7668.59 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2805000 WRITING COORDINATES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2805000 75.0479 -39.569 -162.123 -39.5694 281.443 224.588 -162.124 224.59 69.1269 GPRESSURE: 2805000 156.577 -13.4512 -122.229 -129.165 262.838 167.099 -117.262 200.09 96.4102 PRESSAVG: 2805000 20.0567 -18.9937 32.0337 -18.9937 -24.6378 24.5229 32.0337 24.5229 -8.82461 GPRESSAVG: 2805000 20.087 -19.53 32.1704 -18.9834 -24.3219 24.5057 31.5362 24.5863 -8.94403 TIMING: 2805000 CPU: 7667.44, 0.00316034/step Wall: 7667.44, 0.00316034/step, 1.92693 hours remaining, 209.308594 MB of memory in use. ENERGY: 2805000 592.8073 1844.0258 1722.7915 95.2358 -212944.8809 18451.7182 0.0000 0.0000 34398.7883 -155839.5140 298.3241 -190238.3023 -155755.5464 298.6186 141.8726 171.9417 560535.4940 -4.4686 -4.3930 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2805000 WRITING VELOCITIES TO RESTART FILE AT STEP 2805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2806000 377.625 -12.8044 -290.594 -12.8049 -18.0797 25.9156 -290.593 25.9143 -42.0968 GPRESSURE: 2806000 416.565 -65.1309 -273.956 26.6915 -59.6462 -45.0324 -297.175 6.2045 39.8025 PRESSAVG: 2806000 28.7335 -2.71939 8.75378 -2.71939 29.7331 1.84763 8.75375 1.84767 -47.8632 GPRESSAVG: 2806000 28.749 -2.23651 8.68658 -2.91844 29.5526 2.20656 8.8237 1.85111 -47.5915 TIMING: 2806000 CPU: 7670.04, 0.00259562/step Wall: 7670.04, 0.00259562/step, 1.58189 hours remaining, 209.308594 MB of memory in use. ENERGY: 2806000 603.2764 1780.4378 1720.6406 103.7711 -212796.7099 18400.1832 0.0000 0.0000 34224.6394 -155963.7614 296.8138 -190188.4008 -155863.1768 297.8469 105.8162 132.2405 561750.6494 3.5344 3.5700 PRESSURE: 2807000 -102.889 122.278 -21.9848 122.278 190.161 27.5674 -21.9859 27.5666 107.424 GPRESSURE: 2807000 -70.228 166.456 -10.5251 28.654 199.423 63.3538 -81.5513 5.65875 162.542 PRESSAVG: 2807000 16.0811 7.13314 3.69391 7.13314 -0.381587 12.5029 3.69389 12.5029 -8.23639 GPRESSAVG: 2807000 15.7148 7.13046 3.64011 7.56147 -0.342333 12.6555 3.6411 12.347 -8.09563 TIMING: 2807000 CPU: 7672.61, 0.00257713/step Wall: 7672.61, 0.00257713/step, 1.5699 hours remaining, 209.308594 MB of memory in use. ENERGY: 2807000 587.9081 1762.4457 1700.4461 86.4955 -212593.0525 18291.1578 0.0000 0.0000 34230.3355 -155934.2638 296.8632 -190164.5993 -155834.8077 297.6661 64.8987 97.2457 559274.4353 2.4877 2.4256 PRESSURE: 2808000 11.1354 -29.6173 117.485 -29.6167 65.1504 -69.4428 117.485 -69.4413 -268.463 GPRESSURE: 2808000 -21.0639 -107.397 139.681 28.8305 128.811 -85.8548 165.053 -92.8122 -201.167 PRESSAVG: 2808000 -8.19324 2.34488 20.4486 2.34486 -3.68423 -18.6292 20.4486 -18.6292 8.57865 GPRESSAVG: 2808000 -8.05465 2.51346 20.6623 1.87368 -3.78167 -19.2876 19.9788 -18.443 8.41149 TIMING: 2808000 CPU: 7675.18, 0.00257015/step Wall: 7675.18, 0.00257015/step, 1.56493 hours remaining, 209.308594 MB of memory in use. ENERGY: 2808000 625.5845 1793.3004 1751.0460 104.5654 -212636.3131 18396.9453 0.0000 0.0000 34316.9183 -155647.9532 297.6141 -189964.8715 -155553.4304 298.5566 -64.0590 -31.1399 560646.6097 -1.0996 -1.1416 LDB: ============= START OF LOAD BALANCING ============== 7679.21 LDB: ============== END OF LOAD BALANCING =============== 7679.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7679.21 LDB: ============= START OF LOAD BALANCING ============== 7679.47 LDB: Largest compute 5841 load 0.022307 is 18.7% of average load 0.119054 LDB: Average compute 0.001354 is 1.1% of average load 0.119054 LDB: TIME 7679.48 LOAD: AVG 0.119054 MAX 0.160849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.727 MB LDB: TIME 7679.48 LOAD: AVG 0.119054 MAX 0.160849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.797 MB LDB: TIME 7679.48 LOAD: AVG 0.119054 MAX 0.160849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.797 MB LDB: ============== END OF LOAD BALANCING =============== 7679.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7679.48 PRESSURE: 2809000 -113.119 -113.043 -117.527 -113.042 101.027 -22.2648 -117.527 -22.2662 -124.896 GPRESSURE: 2809000 -64.5525 -61.3655 -139.615 -232.566 135.513 -45.8453 -124.851 15.8928 -106.587 PRESSAVG: 2809000 -25.7357 -6.80599 1.07876 -6.80598 -1.97307 -11.6922 1.07885 -11.6922 39.5122 GPRESSAVG: 2809000 -25.6762 -6.76067 1.18407 -6.99817 -1.84687 -11.245 1.08785 -11.8092 39.3932 TIMING: 2809000 CPU: 7677.78, 0.00259228/step Wall: 7677.78, 0.00259228/step, 1.57769 hours remaining, 208.664062 MB of memory in use. ENERGY: 2809000 597.7451 1768.5506 1743.5262 98.1064 -212371.4635 18294.5338 0.0000 0.0000 34481.7800 -155387.2215 299.0439 -189869.0014 -155294.6789 298.7305 -45.6628 -11.8756 560979.5582 3.9345 3.9567 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: 2810000 -302.733 -82.498 92.2296 -82.4982 -96.9634 -33.4521 92.2301 -33.453 0.196246 GPRESSURE: 2810000 -268.366 -134.453 125.432 -46.9016 -62.8016 22.8462 28.3199 -119.488 41.8384 PRESSAVG: 2810000 -27.0966 -12.8684 35.1275 -12.8684 -27.2322 -0.399305 35.1274 -0.399242 46.8435 GPRESSAVG: 2810000 -27.1248 -13.0669 35.0517 -12.4767 -27.0336 -0.675505 35.6521 0.385503 47.0739 TIMING: 2810000 CPU: 7680.41, 0.002634/step Wall: 7680.41, 0.002634/step, 1.60235 hours remaining, 208.664062 MB of memory 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 621.2829 1778.4641 1753.4202 98.3610 -211864.5852 17962.8279 0.0000 0.0000 34482.2334 -155167.9957 299.0478 -189650.2291 -155075.4890 299.6329 -133.1668 -96.4431 563128.5275 -2.4951 -2.3615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2810000 PRESSURE: 2811000 -183.729 18.7548 33.7155 18.7542 -218.443 -30.0614 33.7155 -30.0602 -283.497 GPRESSURE: 2811000 -178.206 -32.9974 89.954 87.3117 -141.78 8.72741 -3.93811 -15.4884 -272.564 PRESSAVG: 2811000 20.4766 12.6925 41.1514 12.6925 -10.7063 15.1487 41.1515 15.1487 -5.95498 GPRESSAVG: 2811000 20.6988 12.751 41.5847 12.5566 -10.8506 15.1642 40.7491 14.7082 -5.95316 TIMING: 2811000 CPU: 7683, 0.00258509/step Wall: 7683, 0.00258509/step, 1.57188 hours remaining, 208.664062 MB of memory in use. ENERGY: 2811000 625.3514 1793.7161 1740.7715 82.4912 -211984.5870 17926.7836 0.0000 0.0000 34356.6028 -155458.8704 297.9583 -189815.4732 -155363.0793 299.7566 -228.5563 -197.5166 561870.8489 1.2718 1.2983 PRESSURE: 2812000 -91.6409 90.0368 187.478 90.0363 205.335 -2.4729 187.478 -2.47229 -79.4044 GPRESSURE: 2812000 8.77947 32.4855 161.705 133.125 217.164 9.59675 103.197 34.1747 -104.351 PRESSAVG: 2812000 -21.4405 -12.7851 4.99186 -12.7851 -31.0682 36.7186 4.99185 36.7185 28.8636 GPRESSAVG: 2812000 -21.4166 -12.9744 4.5401 -12.9935 -30.9669 36.4786 4.97753 36.695 28.8619 TIMING: 2812000 CPU: 7685.56, 0.00256582/step Wall: 7685.56, 0.00256582/step, 1.55945 hours remaining, 208.664062 MB of memory in use. ENERGY: 2812000 628.9195 1784.6686 1751.0950 120.7365 -211944.0803 18035.4124 0.0000 0.0000 34580.3251 -155042.9233 299.8985 -189623.2484 -154946.1584 299.3596 11.4301 40.5307 560588.2402 -7.8817 -7.8406 LDB: ============= START OF LOAD BALANCING ============== 7689.59 LDB: ============== END OF LOAD BALANCING =============== 7689.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7689.59 LDB: ============= START OF LOAD BALANCING ============== 7689.85 LDB: Largest compute 5842 load 0.022525 is 18.9% of average load 0.119099 LDB: Average compute 0.001357 is 1.1% of average load 0.119099 LDB: TIME 7689.85 LOAD: AVG 0.119099 MAX 0.162121 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.465 MB LDB: TIME 7689.85 LOAD: AVG 0.119099 MAX 0.162121 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: TIME 7689.85 LOAD: AVG 0.119099 MAX 0.162121 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.488 MB LDB: ============== END OF LOAD BALANCING =============== 7689.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7689.86 PRESSURE: 2813000 -73.928 54.3678 7.90079 54.3674 34.3445 71.0582 7.90036 71.0585 32.6267 GPRESSURE: 2813000 -17.0774 66.0466 49.4672 102.699 15.9155 108.887 -10.9581 52.4815 98.0234 PRESSAVG: 2813000 -5.99847 -0.390028 4.83678 -0.390023 -4.6343 -7.34498 4.83678 -7.345 14.5395 GPRESSAVG: 2813000 -6.03235 -0.323104 4.50859 -0.408295 -4.5721 -7.41105 4.72097 -6.99224 14.2965 TIMING: 2813000 CPU: 7688.15, 0.00258643/step Wall: 7688.15, 0.00258643/step, 1.57125 hours remaining, 210.992188 MB of memory in use. ENERGY: 2813000 593.0608 1766.8384 1718.6101 107.5149 -212535.4400 18419.6516 0.0000 0.0000 34686.1687 -155243.5954 300.8164 -189929.7642 -155150.0464 300.0571 -2.3189 32.2872 561188.8327 1.3022 1.2307 PRESSURE: 2814000 -72.6703 84.2988 -106.192 84.2994 -113.556 148.491 -106.191 148.49 84.5734 GPRESSURE: 2814000 -65.9725 48.9766 -57.0508 82.7995 -58.1788 210.548 -122.372 70.7459 130.091 PRESSAVG: 2814000 -2.01974 20.0468 1.91731 20.0468 18.2032 14.7526 1.91728 14.7526 -2.60959 GPRESSAVG: 2814000 -2.28709 20.1904 1.5293 20.0748 17.9237 14.6625 2.23174 14.2798 -2.33122 TIMING: 2814000 CPU: 7690.72, 0.00257117/step Wall: 7690.72, 0.00257117/step, 1.56127 hours remaining, 211.062500 MB of memory in use. ENERGY: 2814000 539.9451 1803.5087 1741.4160 109.9483 -212271.0873 18134.5477 0.0000 0.0000 34880.7817 -155060.9398 302.5042 -189941.7215 -154961.8394 299.6996 -33.8844 1.9798 561881.9538 4.5246 4.4351 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2815000 WRITING COORDINATES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2815000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2815000 -25.1171 -24.6835 -9.40323 -24.683 -157.871 13.4162 -9.40215 13.417 89.7692 GPRESSURE: 2815000 0.676244 4.11727 -76.5945 -1.93911 -90.0444 85.463 44.1051 -74.6358 86.3538 PRESSAVG: 2815000 25.8493 5.53423 -37.2141 5.53427 6.5901 -9.29163 -37.2141 -9.29167 -38.2889 GPRESSAVG: 2815000 26.1829 5.2556 -36.6083 5.66662 6.66068 -8.97673 -37.5946 -9.21378 -38.5391 TIMING: 2815000 CPU: 7693.34, 0.00261877/step Wall: 7693.34, 0.00261877/step, 1.58945 hours remaining, 211.062500 MB of memory in use. ENERGY: 2815000 578.8941 1753.9952 1751.1739 111.2450 -211780.5159 18001.8975 0.0000 0.0000 34605.3666 -154977.9437 300.1157 -189583.3102 -154878.9545 300.1043 -31.0731 -1.0048 561579.6412 -1.9498 -1.8985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2815000 PRESSURE: 2816000 -55.0327 -79.7144 -121.719 -79.7122 30.6637 -190.34 -121.719 -190.339 -156.985 GPRESSURE: 2816000 8.32505 -96.8307 6.54799 -47.067 1.49174 -208.822 -98.4317 -115.845 -96.9976 PRESSAVG: 2816000 28.6822 23.3063 -0.946877 23.3063 -34.0135 -11.1172 -0.946861 -11.1172 -1.97871 GPRESSAVG: 2816000 28.509 23.3183 -0.825477 23.0236 -33.8048 -11.6986 -0.591246 -10.9619 -2.27754 TIMING: 2816000 CPU: 7695.91, 0.00257309/step Wall: 7695.91, 0.00257309/step, 1.56101 hours remaining, 211.062500 MB of memory in use. ENERGY: 2816000 627.0332 1816.7241 1759.5439 107.4900 -211897.7031 18078.0610 0.0000 0.0000 34689.0271 -154819.8237 300.8412 -189508.8508 -154731.5932 300.6399 -60.4515 -29.0603 561925.8050 -2.4367 -2.5245 LDB: ============= START OF LOAD BALANCING ============== 7699.94 LDB: ============== END OF LOAD BALANCING =============== 7699.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7699.94 LDB: ============= START OF LOAD BALANCING ============== 7700.2 LDB: Largest compute 5842 load 0.022345 is 18.8% of average load 0.119070 LDB: Average compute 0.001352 is 1.1% of average load 0.119070 LDB: TIME 7700.2 LOAD: AVG 0.11907 MAX 0.164741 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.895 MB LDB: TIME 7700.2 LOAD: AVG 0.11907 MAX 0.164741 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: TIME 7700.2 LOAD: AVG 0.11907 MAX 0.164741 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: ============== END OF LOAD BALANCING =============== 7700.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7700.21 PRESSURE: 2817000 126.137 -120.599 68.7888 -120.599 -75.7654 -9.52068 68.7888 -9.52048 -271.944 GPRESSURE: 2817000 139.034 -121.635 123.488 -56.4534 -41.9027 -57.4612 36.4337 -32.5109 -220.199 PRESSAVG: 2817000 36.0676 36.2147 2.45368 36.2147 -36.0509 -18.9691 2.4537 -18.9691 -14.8025 GPRESSAVG: 2817000 36.1648 36.4715 2.24594 36.3765 -36.268 -18.775 2.81767 -18.7349 -14.6496 TIMING: 2817000 CPU: 7698.5, 0.00258468/step Wall: 7698.5, 0.00258468/step, 1.56732 hours remaining, 209.757812 MB of memory in use. ENERGY: 2817000 612.2346 1788.7640 1723.1615 90.3112 -212269.9452 18240.2038 0.0000 0.0000 34747.7789 -155067.4912 301.3508 -189815.2702 -154982.4429 299.7075 -73.8576 -41.0226 561130.9379 -4.9286 -4.9176 PRESSURE: 2818000 277.164 -135.981 29.6921 -135.982 125.379 52.7432 29.6924 52.7427 290.344 GPRESSURE: 2818000 299.256 -209.896 22.1335 -1.95756 143.79 11.3629 -16.797 156.569 338.035 PRESSAVG: 2818000 8.23642 11.3162 19.0566 11.3162 -1.14313 39.3684 19.0566 39.3684 -34.0655 GPRESSAVG: 2818000 8.20423 11.4098 18.8997 11.2794 -1.03823 39.3745 18.4862 39.2819 -34.0454 TIMING: 2818000 CPU: 7701.07, 0.00257664/step Wall: 7701.07, 0.00257664/step, 1.56173 hours remaining, 209.757812 MB of memory in use. ENERGY: 2818000 571.5539 1767.8650 1732.7054 103.7684 -212774.2938 18580.8919 0.0000 0.0000 34652.3025 -155365.2066 300.5227 -190017.5091 -155278.7982 300.1008 230.9624 260.3603 560267.4350 -8.9907 -8.9598 PRESSURE: 2819000 -98.2085 -59.2244 -94.4257 -59.2254 -243.241 88.2022 -94.4246 88.2009 -110.139 GPRESSURE: 2819000 -83.3723 -69.5317 -67.7578 -62.2401 -182.361 99.9734 -66.8289 80.3843 -79.6666 PRESSAVG: 2819000 -22.7193 -21.033 3.00942 -21.033 33.4324 3.60249 3.00935 3.60248 -3.93374 GPRESSAVG: 2819000 -22.9012 -21.212 3.27549 -21.013 33.4915 3.15785 3.0236 3.69972 -3.89398 TIMING: 2819000 CPU: 7703.64, 0.00256687/step Wall: 7703.64, 0.00256687/step, 1.5551 hours remaining, 209.757812 MB of memory in use. ENERGY: 2819000 612.1207 1804.4101 1730.5766 110.6519 -211701.6127 18019.2088 0.0000 0.0000 34248.6614 -155175.9831 297.0222 -189424.6445 -155085.2784 298.7794 -150.5292 -115.1332 562270.3529 2.2598 2.2321 PRESSURE: 2820000 -227.236 -117.31 -109.692 -117.31 80.9458 29.8942 -109.692 29.8947 -77.7911 GPRESSURE: 2820000 -179.747 -96.7733 -162.166 -127.679 106.261 -0.970529 -73.6122 144.894 -52.2441 PRESSAVG: 2820000 -11.9179 2.01328 5.72296 2.0133 26.8254 -0.519398 5.72297 -0.519419 -16.8561 GPRESSAVG: 2820000 -11.7281 2.20072 5.70297 1.54525 26.8415 -0.387334 5.75861 -0.663092 -16.9705 TIMING: 2820000 CPU: 7706.22, 0.00258329/step Wall: 7706.22, 0.00258329/step, 1.56432 hours remaining, 209.757812 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: 2820000 597.8385 1822.6395 1739.0018 110.2058 -212346.2848 18138.4220 0.0000 0.0000 34556.2414 -155381.9358 299.6896 -189938.1772 -155288.8345 299.1885 -74.6938 -41.9102 561382.7227 -0.6495 -0.6190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2820000 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 LDB: ============= START OF LOAD BALANCING ============== 7710.27 LDB: ============== END OF LOAD BALANCING =============== 7710.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7710.28 LDB: ============= START OF LOAD BALANCING ============== 7710.53 LDB: Largest compute 5841 load 0.021517 is 18.1% of average load 0.119025 LDB: Average compute 0.001353 is 1.1% of average load 0.119025 LDB: TIME 7710.54 LOAD: AVG 0.119025 MAX 0.163785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.766 MB LDB: TIME 7710.54 LOAD: AVG 0.119025 MAX 0.163785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 7710.54 LOAD: AVG 0.119025 MAX 0.163785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7710.54 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7710.54 PRESSURE: 2821000 206.457 -142.631 -134.517 -142.632 5.37606 -19.4641 -134.517 -19.4626 8.02388 GPRESSURE: 2821000 276.82 -152.318 -136.263 -62.6652 31.7494 31.5681 -115.943 6.15154 4.06008 PRESSAVG: 2821000 -9.9522 4.25614 -26.2935 4.25616 11.8639 -4.53354 -26.2935 -4.53359 -0.1041 GPRESSAVG: 2821000 -10.027 4.21679 -25.9333 4.57752 11.7863 -4.3407 -26.4064 -4.01434 0.0747129 TIMING: 2821000 CPU: 7708.84, 0.0026132/step Wall: 7708.84, 0.0026132/step, 1.58171 hours remaining, 208.851562 MB of memory in use. ENERGY: 2821000 571.5218 1778.2073 1721.7839 97.4702 -211991.4212 18234.8714 0.0000 0.0000 34670.0851 -154917.4816 300.6770 -189587.5667 -154817.4292 299.8414 73.2857 104.2099 562942.9913 0.6025 0.6113 PRESSURE: 2822000 -265.557 -43.5558 28.568 -43.5561 -1.79035 -28.6879 28.5678 -28.6875 280.799 GPRESSURE: 2822000 -236.488 -47.3403 21.8957 -65.7889 63.1058 -29.3318 -8.82113 -56.0361 287.055 PRESSAVG: 2822000 -29.7326 -13.5529 19.4939 -13.553 29.1275 7.01176 19.4939 7.01176 5.66726 GPRESSAVG: 2822000 -29.6899 -13.4417 19.2996 -14.0528 29.3299 6.7488 19.6338 6.67972 5.71029 TIMING: 2822000 CPU: 7711.41, 0.002579/step Wall: 7711.41, 0.002579/step, 1.56029 hours remaining, 209.054688 MB of memory in use. ENERGY: 2822000 618.0214 1795.3574 1721.4960 109.0991 -212184.9428 18322.3083 0.0000 0.0000 34634.9709 -154983.6897 300.3724 -189618.6606 -154897.8201 300.7374 4.4840 37.8911 561821.5242 1.6874 1.7834 PRESSURE: 2823000 4.38859 189.113 -32.6761 189.112 -132.048 96.4451 -32.6755 96.4464 -226.448 GPRESSURE: 2823000 19.8955 269.67 -54.8914 144.355 -148.423 49.9594 -53.9139 71.0522 -136.358 PRESSAVG: 2823000 -29.5742 -15.2268 -17.7074 -15.2268 -15.3866 30.1647 -17.7074 30.1647 47.3264 GPRESSAVG: 2823000 -29.8131 -15.606 -17.8005 -15.2839 -15.4265 30.5498 -17.2082 30.2678 47.383 TIMING: 2823000 CPU: 7713.99, 0.00257333/step Wall: 7713.99, 0.00257333/step, 1.55615 hours remaining, 209.054688 MB of memory in use. ENERGY: 2823000 595.7600 1757.1840 1713.6395 97.0117 -211730.2859 17923.1097 0.0000 0.0000 34383.0908 -155260.4902 298.1880 -189643.5809 -155168.8186 299.7811 -118.0357 -88.2952 560390.5393 0.7885 0.7145 PRESSURE: 2824000 -49.083 1.22685 184.419 1.22837 34.4126 68.8937 184.419 68.8942 138 GPRESSURE: 2824000 -48.8797 36.5387 228.999 24.826 66.1784 37.0428 178.688 65.6706 202.37 PRESSAVG: 2824000 -32.8203 -4.52965 6.11724 -4.52966 -1.60614 -23.2538 6.11727 -23.2538 22.7018 GPRESSAVG: 2824000 -32.7257 -4.265 6.13523 -4.48613 -1.63365 -23.6349 5.79177 -23.1762 22.8706 TIMING: 2824000 CPU: 7716.57, 0.00258287/step Wall: 7716.57, 0.00258287/step, 1.5612 hours remaining, 209.054688 MB of memory in use. ENERGY: 2824000 604.0397 1776.3522 1717.1384 104.0969 -212635.4248 18431.8120 0.0000 0.0000 34392.2997 -155609.6859 298.2679 -190001.9856 -155516.3570 298.9618 41.1098 73.2229 561747.2737 -3.9082 -3.8296 LDB: ============= START OF LOAD BALANCING ============== 7720.6 LDB: ============== END OF LOAD BALANCING =============== 7720.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7720.6 LDB: ============= START OF LOAD BALANCING ============== 7720.86 LDB: Largest compute 5842 load 0.022835 is 19.2% of average load 0.119119 LDB: Average compute 0.001351 is 1.1% of average load 0.119119 LDB: TIME 7720.86 LOAD: AVG 0.119119 MAX 0.1619 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.18 MB LDB: TIME 7720.86 LOAD: AVG 0.119119 MAX 0.1619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 7720.86 LOAD: AVG 0.119119 MAX 0.1619 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: ============== END OF LOAD BALANCING =============== 7720.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7720.87 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: 2825000 97.5287 43.7497 -208.86 43.7495 49.8823 156.925 -208.859 156.925 91.389 GPRESSURE: 2825000 129.667 -42.3926 -144.254 101.924 107.712 238 -268.289 114.41 90.7521 PRESSAVG: 2825000 -21.2755 -13.6337 -6.97297 -13.6337 -6.12177 5.73647 -6.97295 5.73647 27.9118 GPRESSAVG: 2825000 -20.9918 -13.6555 -6.91873 -13.6628 -6.06161 5.67662 -7.04404 5.53405 27.7613 TIMING: 2825000 CPU: 7719.32, 0.00275295/step Wall: 7719.32, 0.00275295/step, 1.66324 hours remaining, 209.328125 MB of memory in use. ENERGY: 2825000 600.0452 1843.5489 1706.3960 102.7038 -212661.3788 18546.0409 0.0000 0.0000 34348.8023 -155513.8418 297.8906 -189862.6441 -155420.3699 299.1718 79.6000 109.3771 561177.7552 0.1715 0.2360 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2825000 PRESSURE: 2826000 -28.8231 32.4279 -115.273 32.4275 -264.818 190.392 -115.272 190.392 -292.227 GPRESSURE: 2826000 -7.68135 -59.7072 -161.69 52.6473 -230.541 246.808 -178.463 233.947 -255.746 PRESSAVG: 2826000 24.6784 25.8564 10.5337 25.8564 -9.06142 -13.2541 10.5337 -13.2541 -18.1658 GPRESSAVG: 2826000 24.7997 25.7424 10.2415 25.7777 -9.23405 -12.8752 10.3616 -13.2489 -17.7515 TIMING: 2826000 CPU: 7721.92, 0.00259161/step Wall: 7721.92, 0.00259161/step, 1.56504 hours remaining, 209.328125 MB of memory in use. ENERGY: 2826000 625.0000 1813.5706 1723.8000 115.0444 -212010.0639 17922.9136 0.0000 0.0000 34349.4101 -155460.3251 297.8959 -189809.7352 -155368.0187 298.2715 -195.2894 -164.6560 562703.0719 -0.8496 -0.7286 PRESSURE: 2827000 -86.9083 128.873 -151.71 128.873 -200.499 -6.3715 -151.71 -6.37267 -187.441 GPRESSURE: 2827000 -25.4061 132.861 -142.582 126.675 -174.627 -26.0792 -25.2365 28.0695 -180.798 PRESSAVG: 2827000 28.5323 -2.5769 12.0125 -2.57686 11.4378 -5.02505 12.0125 -5.02504 -32.7758 GPRESSAVG: 2827000 28.564 -2.57323 11.9183 -2.62356 11.7297 -5.05 11.8966 -4.72451 -32.9343 TIMING: 2827000 CPU: 7724.5, 0.00258337/step Wall: 7724.5, 0.00258337/step, 1.55935 hours remaining, 209.328125 MB of memory in use. ENERGY: 2827000 606.7786 1786.2824 1739.1845 102.4093 -212035.4281 17883.5459 0.0000 0.0000 34756.8241 -155160.4034 301.4292 -189917.2274 -155070.6512 299.4136 -158.2830 -126.9436 560935.0424 2.3981 2.4531 PRESSURE: 2828000 -224.613 133.604 161.612 133.606 151.83 -94.8608 161.612 -94.8607 -149.446 GPRESSURE: 2828000 -147.444 170.62 227.483 131.919 137.497 12.0411 158.334 -134.947 -108.887 PRESSAVG: 2828000 9.72769 12.4848 -11.8704 12.4848 17.3954 -14.5663 -11.8704 -14.5663 -42.3155 GPRESSAVG: 2828000 9.67484 12.4477 -11.8098 12.5161 17.3612 -14.3317 -11.9752 -14.6819 -42.0169 TIMING: 2828000 CPU: 7727.07, 0.00257062/step Wall: 7727.07, 0.00257062/step, 1.55094 hours remaining, 209.328125 MB of memory in use. ENERGY: 2828000 609.4821 1711.2264 1709.8560 106.0303 -212121.2106 18117.4084 0.0000 0.0000 34533.8342 -155333.3732 299.4953 -189867.2074 -155236.7657 299.3054 -74.0763 -39.6110 562860.4563 -5.0641 -4.9936 LDB: ============= START OF LOAD BALANCING ============== 7731.1 LDB: ============== END OF LOAD BALANCING =============== 7731.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7731.1 LDB: ============= START OF LOAD BALANCING ============== 7731.36 LDB: Largest compute 5843 load 0.021893 is 18.4% of average load 0.119088 LDB: Average compute 0.001351 is 1.1% of average load 0.119088 LDB: TIME 7731.36 LOAD: AVG 0.119088 MAX 0.159965 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.695 MB LDB: TIME 7731.36 LOAD: AVG 0.119088 MAX 0.159965 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: TIME 7731.36 LOAD: AVG 0.119088 MAX 0.159965 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7731.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7731.37 PRESSURE: 2829000 -98.8701 333.914 51.2062 333.914 -87.0209 -126.727 51.2058 -126.727 -103.186 GPRESSURE: 2829000 -78.8816 283.543 80.5429 245.828 -45.816 -85.3004 48.7272 -57.274 -75.0201 PRESSAVG: 2829000 -48.8747 7.42708 17.3612 7.42709 60.0634 1.00332 17.3612 1.00335 -18.1667 GPRESSAVG: 2829000 -48.8531 7.14417 17.4942 7.76816 60.2331 0.615655 17.8293 1.18817 -18.3395 TIMING: 2829000 CPU: 7729.65, 0.00257974/step Wall: 7729.65, 0.00257974/step, 1.55573 hours remaining, 209.636719 MB of memory in use. ENERGY: 2829000 593.0248 1826.1606 1724.9792 99.1073 -212156.5761 18128.9129 0.0000 0.0000 34368.3789 -155416.0124 298.0604 -189784.3914 -155318.3915 298.8625 -96.3591 -66.5725 561884.3030 -2.3260 -2.3198 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2830000 WRITING COORDINATES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2830000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2830000 -56.7014 5.29496 -162.69 5.29674 -75.0812 35.0936 -162.689 35.0932 -147.376 GPRESSURE: 2830000 -22.6796 11.5221 -155.101 -36.1418 -7.12424 114.015 -196.288 63.0786 -140.661 PRESSAVG: 2830000 42.5787 -2.08087 -23.4503 -2.08085 7.6982 5.18531 -23.4503 5.18527 -38.8082 GPRESSAVG: 2830000 42.6225 -2.02328 -23.4219 -2.12879 7.40183 5.28003 -23.6839 4.99722 -38.8519 TIMING: 2830000 CPU: 7732.26, 0.00260574/step Wall: 7732.26, 0.00260574/step, 1.57068 hours remaining, 209.839844 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: 2830000 612.1865 1769.1047 1675.5090 113.6043 -212481.2778 18222.0511 0.0000 0.0000 34601.1281 -155487.6941 300.0789 -190088.8222 -155389.1497 299.2963 -93.0527 -56.8217 561291.8798 3.8229 3.7241 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2830000 PRESSURE: 2831000 -270.255 10.4756 14.7965 10.4757 16.3117 126.206 14.7968 126.207 19.569 GPRESSURE: 2831000 -218.899 -3.90666 36.8326 53.4544 29.9237 98.974 18.5706 114.759 49.0065 PRESSAVG: 2831000 32.5981 -16.368 23.4111 -16.368 -1.49912 15.9713 23.4111 15.9713 -17.1701 GPRESSAVG: 2831000 32.4094 -15.8972 22.687 -16.5156 -1.32944 15.884 23.7309 15.9369 -17.0874 TIMING: 2831000 CPU: 7734.83, 0.00257176/step Wall: 7734.83, 0.00257176/step, 1.54949 hours remaining, 209.839844 MB of memory in use. ENERGY: 2831000 604.1767 1829.6991 1696.7883 90.7868 -212539.1900 18192.2827 0.0000 0.0000 34516.6967 -155608.7597 299.3467 -190125.4564 -155518.2711 298.7112 -78.1247 -46.6565 561463.8920 4.6430 4.6642 PRESSURE: 2832000 -408.036 67.9981 38.9838 67.9994 -74.3736 180.529 38.9838 180.529 -211.845 GPRESSURE: 2832000 -426.652 61.484 38.9168 35.4944 -53.0883 151.758 84.9902 146.379 -126.973 PRESSAVG: 2832000 -14.4302 18.7828 12.0579 18.7828 17.7838 -8.29045 12.0579 -8.29042 1.0135 GPRESSAVG: 2832000 -14.5332 18.8401 12.5707 18.5835 18.0275 -7.88127 11.9963 -7.89634 1.10426 TIMING: 2832000 CPU: 7737.39, 0.00255905/step Wall: 7737.39, 0.00255905/step, 1.54112 hours remaining, 209.839844 MB of memory in use. ENERGY: 2832000 643.7855 1815.1819 1731.3261 102.1761 -212020.0501 18025.8403 0.0000 0.0000 34482.4338 -155219.3064 299.0495 -189701.7402 -155126.2906 298.8139 -231.4183 -202.2377 561709.1231 1.4557 1.5329 LDB: ============= START OF LOAD BALANCING ============== 7741.41 LDB: ============== END OF LOAD BALANCING =============== 7741.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7741.41 LDB: ============= START OF LOAD BALANCING ============== 7741.67 LDB: Largest compute 5842 load 0.022628 is 19.0% of average load 0.119010 LDB: Average compute 0.001348 is 1.1% of average load 0.119010 LDB: TIME 7741.68 LOAD: AVG 0.11901 MAX 0.162254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.504 MB LDB: TIME 7741.68 LOAD: AVG 0.11901 MAX 0.162254 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.508 MB LDB: TIME 7741.68 LOAD: AVG 0.11901 MAX 0.162254 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7741.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7741.68 PRESSURE: 2833000 -65.4497 -120.249 -36.3486 -120.249 66.0064 35.35 -36.3487 35.3484 -12.5229 GPRESSURE: 2833000 -45.1346 -127.121 -157.933 -180.042 68.3096 -42.165 97.4271 96.4555 62.1588 PRESSAVG: 2833000 -48.535 11.2695 -0.714554 11.2695 32.7422 -4.22965 -0.714561 -4.22964 13.7747 GPRESSAVG: 2833000 -48.4527 11.2405 -0.599353 11.1108 32.5752 -4.4063 -0.843539 -4.41275 13.9281 TIMING: 2833000 CPU: 7739.97, 0.00258855/step Wall: 7739.97, 0.00258855/step, 1.55817 hours remaining, 209.050781 MB of memory in use. ENERGY: 2833000 615.3813 1819.2398 1732.3821 99.7144 -212309.0225 18343.4809 0.0000 0.0000 34553.7208 -155145.1031 299.6678 -189698.8238 -155048.4107 299.9877 -3.9887 28.4446 562103.0631 -0.6727 -0.6498 PRESSURE: 2834000 94.098 137.157 -29.6911 137.157 -48.8891 -64.4775 -29.692 -64.4777 -2.81314 GPRESSURE: 2834000 63.6806 111.387 33.653 49.6587 30.9015 -15.6484 -128.049 -107.815 44.7985 PRESSAVG: 2834000 -3.94046 -15.6098 4.52906 -15.6098 -4.90146 5.39395 4.52909 5.39395 26.9411 GPRESSAVG: 2834000 -4.05311 -15.922 4.43475 -15.2602 -4.73018 5.42083 4.59098 5.11966 26.847 TIMING: 2834000 CPU: 7742.53, 0.00255873/step Wall: 7742.53, 0.00255873/step, 1.53951 hours remaining, 209.050781 MB of memory in use. ENERGY: 2834000 622.3349 1807.6896 1730.4356 96.1306 -212530.7485 18363.3484 0.0000 0.0000 34296.5974 -155614.2120 297.4379 -189910.8094 -155523.9159 298.9770 14.1319 46.4602 560929.7968 6.0330 6.0212 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: 2835000 -90.2152 33.0683 16.2391 33.0676 -214.829 -60.2664 16.2395 -60.265 -100.429 GPRESSURE: 2835000 -53.6638 89.8244 -40.0722 -31.1846 -169.965 -37.2141 71.7104 -101.688 -85.9838 PRESSAVG: 2835000 14.9728 3.81198 -18.8148 3.81198 -15.8446 26.4331 -18.8148 26.4332 -8.16641 GPRESSAVG: 2835000 14.8984 4.17471 -18.5358 3.47673 -15.7359 26.3471 -19.1128 26.9767 -8.21197 TIMING: 2835000 CPU: 7745.15, 0.00261548/step Wall: 7745.15, 0.00261548/step, 1.57292 hours remaining, 209.050781 MB of memory in use. ENERGY: 2835000 612.6152 1799.3068 1724.5683 102.2663 -212103.7700 17983.9581 0.0000 0.0000 34572.7626 -155308.2925 299.8329 -189881.0551 -155216.2813 299.0256 -135.1576 -103.2042 560908.5162 -3.0127 -3.0165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2835000 PRESSURE: 2836000 -73.0139 -2.31767 -2.97082 -2.31698 -23.8881 -35.2619 -2.97008 -35.2633 -96.7655 GPRESSURE: 2836000 -49.2692 -58.1937 -1.56247 69.8234 3.54473 21.7929 15.8818 -77.6544 -54.0149 PRESSAVG: 2836000 33.2724 -18.6389 -11.5288 -18.6389 13.9092 1.59513 -11.5288 1.59512 -33.2497 GPRESSAVG: 2836000 33.4813 -18.4273 -11.5505 -19.2315 13.7444 1.46654 -11.3483 1.04263 -33.1181 TIMING: 2836000 CPU: 7747.72, 0.00257074/step Wall: 7747.72, 0.00257074/step, 1.5453 hours remaining, 209.050781 MB of memory in use. ENERGY: 2836000 596.3602 1823.5948 1693.6230 103.9225 -212343.2544 18294.2927 0.0000 0.0000 34359.8576 -155471.6036 297.9865 -189831.4612 -155378.1254 299.0282 -64.5558 -33.2465 563319.6183 4.6440 4.7026 LDB: ============= START OF LOAD BALANCING ============== 7751.75 LDB: ============== END OF LOAD BALANCING =============== 7751.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7751.75 LDB: ============= START OF LOAD BALANCING ============== 7752 LDB: Largest compute 5842 load 0.023238 is 19.5% of average load 0.119079 LDB: Average compute 0.001354 is 1.1% of average load 0.119079 LDB: TIME 7752.01 LOAD: AVG 0.119079 MAX 0.160976 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 7752.01 LOAD: AVG 0.119079 MAX 0.160976 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: TIME 7752.01 LOAD: AVG 0.119079 MAX 0.160976 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: ============== END OF LOAD BALANCING =============== 7752.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7752.01 PRESSURE: 2837000 -258.031 -140.377 -82.7884 -140.379 -126.759 35.2323 -82.7882 35.2328 -186.687 GPRESSURE: 2837000 -262.755 -200.866 -40.6405 33.9306 -74.2015 -13.1802 26.8293 65.4842 -133.564 PRESSAVG: 2837000 18.1363 -1.63381 -17.1267 -1.63379 -4.76586 -7.36525 -17.1267 -7.3653 -4.13083 GPRESSAVG: 2837000 18.3 -2.23346 -18.0757 -0.593767 -4.93142 -7.57226 -16.3434 -6.70182 -4.09603 TIMING: 2837000 CPU: 7750.3, 0.00257786/step Wall: 7750.3, 0.00257786/step, 1.54886 hours remaining, 207.851562 MB of memory in use. ENERGY: 2837000 590.1458 1806.8205 1738.2082 97.0875 -212276.5021 17939.9666 0.0000 0.0000 34377.9274 -155726.3462 298.1432 -190104.2735 -155635.9661 298.3288 -190.4921 -156.8401 561672.7115 3.0799 3.0908 PRESSURE: 2838000 -179.245 -17.5372 83.0665 -17.5375 4.97526 62.8623 83.0669 62.8619 119.856 GPRESSURE: 2838000 -137.039 -17.0484 31.184 -6.83131 -5.14808 26.0922 146.94 104.573 182.986 PRESSAVG: 2838000 10.0179 -10.5618 6.54728 -10.5618 8.68614 1.30112 6.54731 1.30116 -24.2165 GPRESSAVG: 2838000 9.94409 -10.2683 7.2373 -10.7851 8.9722 1.60531 6.25059 1.10647 -24.2337 TIMING: 2838000 CPU: 7752.87, 0.00257066/step Wall: 7752.87, 0.00257066/step, 1.54383 hours remaining, 207.851562 MB of memory in use. ENERGY: 2838000 624.3141 1816.9890 1711.4242 106.6100 -212458.2059 18412.5661 0.0000 0.0000 34303.2753 -155483.0272 297.4958 -189786.3025 -155389.8617 298.3645 -18.1380 13.5997 563877.6462 -1.8375 -1.7725 PRESSURE: 2839000 -138.792 -55.1558 105.185 -55.155 -80.1556 194.072 105.185 194.072 146.606 GPRESSURE: 2839000 -83.8573 36.4445 194.288 -107.268 -102.531 225.585 13.9532 181.531 213.269 PRESSAVG: 2839000 -5.57302 1.31217 9.25593 1.31215 -15.7183 13.4279 9.25596 13.4279 27.4953 GPRESSAVG: 2839000 -5.7113 1.96683 9.27206 1.30554 -15.895 13.5683 8.46887 13.3721 27.6902 TIMING: 2839000 CPU: 7755.45, 0.0025797/step Wall: 7755.45, 0.0025797/step, 1.54854 hours remaining, 207.851562 MB of memory in use. ENERGY: 2839000 599.6685 1797.6065 1713.4300 105.0599 -212234.8632 18237.0207 0.0000 0.0000 34672.6372 -155109.4404 300.6991 -189782.0777 -155006.7572 299.1349 -24.1137 8.9602 562393.7813 2.0680 2.0280 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 71.4197 -20.4959 -192.861 -20.4948 135.136 33.5038 -192.861 33.5041 38.3573 GPRESSURE: 2840000 92.2232 -21.1295 -238.118 -31.1611 144.655 -54.7203 -173.169 21.2786 101.466 PRESSAVG: 2840000 -13.7357 -21.352 -25.3889 -21.352 -6.84981 24.776 -25.3889 24.7761 36.3212 GPRESSAVG: 2840000 -13.4766 -21.3779 -25.5466 -21.692 -7.11381 24.782 -24.7321 25.0312 36.1331 TIMING: 2840000 CPU: 7758.1, 0.00265067/step Wall: 7758.1, 0.00265067/step, 1.5904 hours remaining, 207.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2840000 587.7894 1821.9459 1724.9647 93.7127 -212296.2708 18399.7939 0.0000 0.0000 34387.8236 -155280.2406 298.2290 -189668.0642 -155188.5859 300.0253 81.6378 112.7812 560289.6048 5.2452 5.1809 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2840000 LDB: ============= START OF LOAD BALANCING ============== 7762.13 LDB: ============== END OF LOAD BALANCING =============== 7762.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7762.14 LDB: ============= START OF LOAD BALANCING ============== 7762.39 LDB: Largest compute 5842 load 0.023316 is 19.6% of average load 0.118981 LDB: Average compute 0.001354 is 1.1% of average load 0.118981 LDB: TIME 7762.4 LOAD: AVG 0.118981 MAX 0.160823 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.906 MB LDB: TIME 7762.4 LOAD: AVG 0.118981 MAX 0.160823 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: TIME 7762.4 LOAD: AVG 0.118981 MAX 0.160823 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: ============== END OF LOAD BALANCING =============== 7762.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7762.4 PRESSURE: 2841000 -204.509 22.5189 -151.109 22.5194 -150.844 6.1027 -151.109 6.10419 -133.752 GPRESSURE: 2841000 -167.53 68.0629 -152.86 -95.9911 -144.559 54.8758 -90.3369 23.0304 -78.8084 PRESSAVG: 2841000 -14.3671 -22.1123 8.97311 -22.1123 -1.24167 29.4763 8.97311 29.4764 16.8097 GPRESSAVG: 2841000 -14.6422 -22.467 8.7032 -22.0508 -1.18421 29.1489 9.08392 29.5051 16.9985 TIMING: 2841000 CPU: 7760.69, 0.00259437/step Wall: 7760.69, 0.00259437/step, 1.5559 hours remaining, 209.902344 MB of memory in use. ENERGY: 2841000 607.7397 1784.4084 1750.7807 98.6688 -212143.8166 18113.6129 0.0000 0.0000 34373.4148 -155415.1914 298.1041 -189788.6062 -155323.4604 299.4313 -163.0352 -130.2992 561390.5454 0.4003 0.3907 PRESSURE: 2842000 267.31 61.6769 36.2692 61.6766 -77.5325 -69.6387 36.268 -69.6365 109.239 GPRESSURE: 2842000 245.048 81.5634 45.9846 67.6324 -0.845602 -10.4961 43.9879 -74.9803 162.484 PRESSAVG: 2842000 -7.23199 -9.32965 20.9759 -9.32967 -12.6614 -1.76778 20.9759 -1.76775 23.2541 GPRESSAVG: 2842000 -6.99188 -9.08634 21.1229 -9.17111 -12.6941 -1.8521 20.4773 -2.03928 23.1111 TIMING: 2842000 CPU: 7763.26, 0.00257115/step Wall: 7763.26, 0.00257115/step, 1.54126 hours remaining, 209.902344 MB of memory in use. ENERGY: 2842000 568.4214 1797.9227 1698.2332 93.0838 -213048.1471 18537.2658 0.0000 0.0000 34485.7926 -155867.4276 299.0787 -190353.2202 -155774.5585 298.8410 99.6722 135.5623 559883.8661 1.1202 1.1417 PRESSURE: 2843000 -32.0297 141.695 20.2409 141.695 17.8099 65.4948 20.2405 65.4948 33.8114 GPRESSURE: 2843000 9.74385 136.858 65.61 149.175 48.7399 65.4445 -61.0107 152.613 71.6996 PRESSAVG: 2843000 -10.5444 26.1087 12.8834 26.1087 26.2733 -8.70592 12.8835 -8.70587 -26.6248 GPRESSAVG: 2843000 -10.8668 26.1244 12.9146 26.0529 26.4711 -8.95601 13.4144 -8.44445 -26.7476 TIMING: 2843000 CPU: 7765.84, 0.00257219/step Wall: 7765.84, 0.00257219/step, 1.54117 hours remaining, 209.902344 MB of memory in use. ENERGY: 2843000 595.9833 1753.6079 1701.9728 88.7140 -212517.1936 18428.6161 0.0000 0.0000 34358.4225 -155589.8769 297.9741 -189948.2994 -155496.6622 298.1801 6.5305 43.3944 562658.9971 -3.6320 -3.7144 PRESSURE: 2844000 -120.813 61.2155 80.8696 61.2151 69.4434 -16.1112 80.8693 -16.1122 68.5392 GPRESSURE: 2844000 -27.5317 52.925 110.081 -14.8674 107.399 -111.858 166.108 10.6129 51.976 PRESSAVG: 2844000 -0.0118332 9.57675 47.9059 9.57681 -11.7884 32.3753 47.9059 32.3753 -2.51431 GPRESSAVG: 2844000 -0.212576 9.71178 48.0332 9.68593 -11.9067 32.5244 47.5058 32.3007 -2.26537 TIMING: 2844000 CPU: 7768.4, 0.00256556/step Wall: 7768.4, 0.00256556/step, 1.53649 hours remaining, 209.902344 MB of memory in use. ENERGY: 2844000 591.4762 1751.5833 1718.8377 95.6447 -212973.6068 18443.5080 0.0000 0.0000 34448.2198 -155924.3371 298.7528 -190372.5569 -155830.4545 298.3081 5.7232 43.9477 560335.2189 -4.7715 -4.7949 LDB: ============= START OF LOAD BALANCING ============== 7772.43 LDB: ============== END OF LOAD BALANCING =============== 7772.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7772.43 LDB: ============= START OF LOAD BALANCING ============== 7772.69 LDB: Largest compute 5842 load 0.021493 is 18.1% of average load 0.119021 LDB: Average compute 0.001351 is 1.1% of average load 0.119021 LDB: TIME 7772.69 LOAD: AVG 0.119021 MAX 0.159865 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.227 MB LDB: TIME 7772.69 LOAD: AVG 0.119021 MAX 0.159865 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.43 MB LDB: TIME 7772.69 LOAD: AVG 0.119021 MAX 0.159865 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7772.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7772.7 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 -111.721 -79.9784 -65.8601 -79.9782 -182.079 109.807 -65.8594 109.808 5.96871 GPRESSURE: 2845000 -24.1099 -48.7034 69.6274 -92.2684 -154.131 160.383 -76.592 84.2545 -2.47156 PRESSAVG: 2845000 29.6507 -9.65444 16.3791 -9.65442 -47.4812 -24.6356 16.3791 -24.6356 8.66957 GPRESSAVG: 2845000 29.5699 -9.55611 16.7357 -9.84533 -47.5504 -24.1903 16.3535 -25.1977 8.5145 TIMING: 2845000 CPU: 7771.04, 0.00263479/step Wall: 7771.04, 0.00263479/step, 1.57722 hours remaining, 210.933594 MB of memory in use. ENERGY: 2845000 596.5540 1793.4663 1726.9516 101.2620 -212441.7905 18163.4241 0.0000 0.0000 34430.6322 -155629.5003 298.6003 -190060.1325 -155542.2054 298.4352 -95.9438 -60.2376 562573.8811 -3.0536 -3.1553 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2845000 PRESSURE: 2846000 130.722 -8.48355 -10.9304 -8.4835 31.2284 -85.7591 -10.9294 -85.7583 62.7398 GPRESSURE: 2846000 180.739 -49.4877 -157.445 -100.658 78.2307 -113.489 36.6547 -114.459 56.5834 PRESSAVG: 2846000 -23.2237 1.06757 11.5802 1.06757 3.24565 -2.68173 11.5802 -2.68174 31.1962 GPRESSAVG: 2846000 -23.2653 0.805794 10.8755 0.929615 3.35437 -3.1764 11.6064 -2.0866 31.1608 TIMING: 2846000 CPU: 7773.59, 0.00255569/step Wall: 7773.59, 0.00255569/step, 1.52915 hours remaining, 210.933594 MB of memory in use. ENERGY: 2846000 583.4790 1791.5855 1715.9187 96.8730 -212250.9621 18234.5537 0.0000 0.0000 34455.5055 -155373.0467 298.8160 -189828.5523 -155276.0038 298.9056 74.8966 105.1842 560605.0563 3.7394 3.7500 PRESSURE: 2847000 -164.348 60.0066 33.9243 60.0067 -251.375 134.716 33.9236 134.717 -226.234 GPRESSURE: 2847000 -139.066 151.835 -3.07584 47.3684 -231.951 99.4685 10.1589 166.74 -166.195 PRESSAVG: 2847000 -2.93214 -15.55 21.4104 -15.5499 -6.2022 -16.5918 21.4103 -16.5918 -4.8872 GPRESSAVG: 2847000 -3.05199 -16.0061 21.3625 -15.4238 -6.26505 -16.6588 21.3041 -16.4095 -4.5541 TIMING: 2847000 CPU: 7776.16, 0.00256641/step Wall: 7776.16, 0.00256641/step, 1.53486 hours remaining, 210.933594 MB of memory in use. ENERGY: 2847000 627.1029 1773.8610 1727.1824 103.6040 -212278.8831 18087.2642 0.0000 0.0000 34582.4661 -155377.4026 299.9171 -189959.8686 -155278.7484 298.9128 -213.9857 -179.0706 561391.7685 -4.6738 -4.6237 PRESSURE: 2848000 -41.4721 -2.33461 -127.643 -2.33225 -85.0818 -81.0518 -127.643 -81.0518 -100.626 GPRESSURE: 2848000 -77.1604 8.52144 -128.594 -1.29336 -10.9278 -138.562 -50.7714 30.87 -50.4529 PRESSAVG: 2848000 -22.0497 -3.78258 5.86749 -3.78255 24.9345 22.8217 5.86746 22.8217 -14.4602 GPRESSAVG: 2848000 -22.0845 -3.6455 6.50731 -3.49656 25.0104 22.8046 6.09505 22.7061 -14.5411 TIMING: 2848000 CPU: 7778.73, 0.00257158/step Wall: 7778.73, 0.00257158/step, 1.53724 hours remaining, 210.933594 MB of memory in use. ENERGY: 2848000 603.4506 1819.8077 1714.8077 104.2301 -211955.0680 17984.8379 0.0000 0.0000 34452.5131 -155275.4208 298.7901 -189727.9339 -155183.7746 299.2703 -75.7268 -46.1803 562019.8929 -3.8585 -3.8717 LDB: ============= START OF LOAD BALANCING ============== 7782.76 LDB: ============== END OF LOAD BALANCING =============== 7782.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7782.76 LDB: ============= START OF LOAD BALANCING ============== 7783.02 LDB: Largest compute 5842 load 0.022086 is 18.5% of average load 0.119086 LDB: Average compute 0.001356 is 1.1% of average load 0.119086 LDB: TIME 7783.02 LOAD: AVG 0.119086 MAX 0.161655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.246 MB LDB: TIME 7783.02 LOAD: AVG 0.119086 MAX 0.161655 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: TIME 7783.02 LOAD: AVG 0.119086 MAX 0.161655 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7783.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7783.03 PRESSURE: 2849000 162.825 102.328 116.67 102.327 97.5486 -53.4701 116.671 -53.4712 -199.524 GPRESSURE: 2849000 173.45 69.9056 56.6561 34.087 138.131 -66.3548 125.202 -77.357 -164.305 PRESSAVG: 2849000 18.4508 -29.9925 -10.5551 -29.9924 -13.018 15.3125 -10.5551 15.3125 6.72157 GPRESSAVG: 2849000 18.388 -30.0442 -10.9159 -30.4066 -13 15.4332 -10.9267 15.1803 6.78216 TIMING: 2849000 CPU: 7781.31, 0.00258408/step Wall: 7781.31, 0.00258408/step, 1.54399 hours remaining, 209.761719 MB of memory in use. ENERGY: 2849000 637.3755 1748.6732 1738.5454 100.3663 -212130.5380 18304.0952 0.0000 0.0000 34647.6700 -154953.8123 300.4826 -189601.4824 -154860.2199 299.3266 20.2833 49.0919 562844.8321 4.0515 4.0567 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 48.1084 52.9456 102.274 52.9457 -12.8819 -23.8527 102.273 -23.8519 79.2825 GPRESSURE: 2850000 60.9343 89.8865 137.045 3.05537 50.4291 -65.5152 144.221 37.0526 100.065 PRESSAVG: 2850000 -9.19436 -28.4726 -5.71228 -28.4726 -10.8622 -19.617 -5.71227 -19.617 19.1218 GPRESSAVG: 2850000 -9.05694 -28.0855 -6.05291 -28.7458 -10.7313 -19.8158 -5.87264 -19.9516 18.9771 TIMING: 2850000 CPU: 7783.9, 0.00259004/step Wall: 7783.9, 0.00259004/step, 1.54683 hours remaining, 210.089844 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: 2850000 611.2631 1781.4392 1709.5616 104.6139 -211715.9433 18157.3796 0.0000 0.0000 34712.5789 -154639.1069 301.0455 -189351.6859 -154547.8161 300.8048 38.1697 70.4760 562851.3597 -0.3116 -0.2704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2850000 PRESSURE: 2851000 -142.333 145.345 13.7047 145.346 122.295 115.44 13.7038 115.439 163.644 GPRESSURE: 2851000 -82.3734 135.395 -24.8192 106.066 90.2431 209.281 20.1885 49.2618 243.265 PRESSAVG: 2851000 -8.12439 3.55203 9.11017 3.55203 -17.239 -20.6634 9.11019 -20.6634 23.9937 GPRESSAVG: 2851000 -8.31572 3.58875 9.55799 3.67879 -17.1553 -20.3769 8.9382 -20.777 24.1012 TIMING: 2851000 CPU: 7786.48, 0.00257955/step Wall: 7786.48, 0.00257955/step, 1.53985 hours remaining, 210.089844 MB of memory in use. ENERGY: 2851000 602.8199 1808.5501 1734.1493 102.9994 -212041.9720 18283.5876 0.0000 0.0000 34490.2705 -155019.5952 299.1175 -189509.8657 -154923.0839 300.6762 47.8689 83.7114 561247.2576 -0.4566 -0.4566 PRESSURE: 2852000 -173.654 -84.2542 10.8633 -84.2548 -155.365 -32.3979 10.8643 -32.3966 1.94257 GPRESSURE: 2852000 -157.669 -103.462 -8.48547 12.7836 -95.7569 -78.1575 -73.4788 27.7791 40.3674 PRESSAVG: 2852000 45.2338 -14.5356 4.00166 -14.5355 -26.0495 -6.09024 4.00168 -6.09023 0.921336 GPRESSAVG: 2852000 45.3059 -14.4704 3.81353 -14.3615 -26.0298 -5.98005 4.03125 -5.43592 0.875665 TIMING: 2852000 CPU: 7789.05, 0.00257101/step Wall: 7789.05, 0.00257101/step, 1.53404 hours remaining, 210.089844 MB of memory in use. ENERGY: 2852000 603.4432 1831.5312 1725.4733 100.1019 -211735.4536 17972.7096 0.0000 0.0000 34475.7969 -155026.3975 298.9920 -189502.1944 -154935.7145 299.5406 -109.0255 -71.0196 562328.3794 6.7019 6.7173 LDB: ============= START OF LOAD BALANCING ============== 7793.08 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7793.08 LDB: =============== DONE WITH MIGRATION ================ 7793.08 LDB: ============= START OF LOAD BALANCING ============== 7793.34 LDB: Largest compute 5842 load 0.022752 is 19.1% of average load 0.119052 LDB: Average compute 0.001357 is 1.1% of average load 0.119052 LDB: TIME 7793.34 LOAD: AVG 0.119052 MAX 0.161247 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 7793.34 LOAD: AVG 0.119052 MAX 0.161247 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 7793.34 LOAD: AVG 0.119052 MAX 0.161247 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7793.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7793.35 PRESSURE: 2853000 336.82 -150.535 25.5658 -150.533 90.4428 -1.24689 25.5647 -1.24673 119.198 GPRESSURE: 2853000 362.285 -85.0158 44.2219 -152.361 108.399 52.1351 -10.7742 -0.574039 177.171 PRESSAVG: 2853000 -4.76588 -23.5334 20.2271 -23.5333 14.344 12.7215 20.2272 12.7215 -2.67757 GPRESSAVG: 2853000 -4.76201 -23.6816 20.1893 -23.2236 14.3969 12.4266 20.2596 12.597 -2.71876 TIMING: 2853000 CPU: 7791.63, 0.00257694/step Wall: 7791.63, 0.00257694/step, 1.53686 hours remaining, 207.339844 MB of memory in use. ENERGY: 2853000 594.1068 1869.5644 1707.1030 104.5568 -212293.6404 18399.9540 0.0000 0.0000 34439.9644 -155178.3910 298.6812 -189618.3555 -155088.2197 299.7125 182.1535 215.9515 562541.7302 2.3002 2.3054 PRESSURE: 2854000 30.9997 -27.8475 -39.406 -27.8475 254.277 42.6337 -39.4071 42.634 121.543 GPRESSURE: 2854000 72.3958 -13.3756 -159.047 -31.7906 274.188 -71.5719 49.0534 45.8659 153.488 PRESSAVG: 2854000 18.5153 -48.836 -17.4732 -48.836 -10.6054 24.764 -17.4732 24.764 -3.02511 GPRESSAVG: 2854000 18.5034 -48.8365 -17.964 -49.0984 -10.6096 25.1029 -16.8737 24.2892 -2.99243 TIMING: 2854000 CPU: 7794.2, 0.00257015/step Wall: 7794.2, 0.00257015/step, 1.53209 hours remaining, 207.339844 MB of memory in use. ENERGY: 2854000 591.5057 1745.4204 1735.7388 108.7867 -212405.9296 18399.9028 0.0000 0.0000 34337.0378 -155487.5374 297.7886 -189824.5752 -155389.6988 299.0781 135.6069 166.6909 560618.9127 1.6283 1.6338 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2855000 WRITING COORDINATES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2855000 -90.1584 39.8014 38.6359 39.8 -112.39 101.914 38.6361 101.914 -63.8258 GPRESSURE: 2855000 -35.6685 49.9718 60.5669 70.8029 -131.052 127.795 36.2921 -26.9844 -5.67663 PRESSAVG: 2855000 -29.9565 10.1132 -12.6973 10.1131 10.8079 3.09666 -12.6973 3.09664 30.3168 GPRESSAVG: 2855000 -29.8959 10.1015 -12.1412 10.104 10.706 2.88653 -12.6546 3.13984 30.3512 TIMING: 2855000 CPU: 7796.83, 0.00263127/step Wall: 7796.83, 0.00263127/step, 1.5678 hours remaining, 207.339844 MB of memory in use. ENERGY: 2855000 610.6892 1819.0010 1742.3877 115.4206 -212735.4987 18343.5438 0.0000 0.0000 34607.2787 -155497.1778 300.1323 -190104.4564 -155404.9509 299.0713 -88.7915 -57.4656 561934.5395 3.7227 3.7204 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2855000 WRITING VELOCITIES TO RESTART FILE AT STEP 2855000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2856000 -293.256 132.747 -87.6253 132.746 -318.505 -104.137 -87.626 -104.137 -111.822 GPRESSURE: 2856000 -270.089 62.0441 -99.5847 64.1775 -279.649 -99.4239 -116.179 -79.9419 -83.1277 PRESSAVG: 2856000 9.02161 9.62455 12.2251 9.62455 -29.6377 -21.2289 12.225 -21.229 11.259 GPRESSAVG: 2856000 9.1492 10.0152 11.6407 9.32069 -29.5669 -21.3461 12.2573 -20.7874 11.1334 TIMING: 2856000 CPU: 7799.42, 0.00258701/step Wall: 7799.42, 0.00258701/step, 1.54071 hours remaining, 207.339844 MB of memory in use. ENERGY: 2856000 626.3964 1772.1426 1750.9676 105.4993 -211960.7645 17928.8068 0.0000 0.0000 34428.1747 -155348.7771 298.5790 -189776.9518 -155261.7808 299.1461 -241.1945 -210.9551 561798.6842 -3.1190 -3.0948 LDB: ============= START OF LOAD BALANCING ============== 7803.45 LDB: ============== END OF LOAD BALANCING =============== 7803.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7803.45 LDB: ============= START OF LOAD BALANCING ============== 7803.71 LDB: Largest compute 5843 load 0.022090 is 18.6% of average load 0.119064 LDB: Average compute 0.001355 is 1.1% of average load 0.119064 LDB: TIME 7803.71 LOAD: AVG 0.119064 MAX 0.160385 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 7803.71 LOAD: AVG 0.119064 MAX 0.160385 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 7803.71 LOAD: AVG 0.119064 MAX 0.160385 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: ============== END OF LOAD BALANCING =============== 7803.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7803.72 PRESSURE: 2857000 73.9568 22.3498 139.776 22.3492 -190.697 -117.162 139.777 -117.163 -177.977 GPRESSURE: 2857000 138.807 7.08864 135.252 -12.6672 -150.936 -51.5257 84.5323 -174.257 -182.931 PRESSAVG: 2857000 -0.972523 -6.35163 3.84838 -6.35159 -18.745 -1.80981 3.84834 -1.80977 19.0743 GPRESSAVG: 2857000 -1.06197 -6.93256 4.06648 -6.09721 -18.5793 -1.65259 3.84913 -1.81121 18.8956 TIMING: 2857000 CPU: 7802.01, 0.002586/step Wall: 7802.01, 0.002586/step, 1.53939 hours remaining, 209.394531 MB of memory in use. ENERGY: 2857000 602.6852 1771.9814 1767.9542 104.9446 -212185.0509 18032.1336 0.0000 0.0000 34312.4648 -155592.8871 297.5755 -189905.3518 -155506.0677 299.0250 -98.2392 -65.0201 560934.7900 -0.2144 -0.2486 PRESSURE: 2858000 43.8388 83.0211 32.5599 83.0219 -132.208 -218.613 32.56 -218.613 -40.0351 GPRESSURE: 2858000 43.4718 125.493 6.79225 116.506 -46.909 -262.925 81.5777 -167.845 -18.4631 PRESSAVG: 2858000 5.90316 -3.96547 -15.4916 -3.96552 14.3717 28.9942 -15.4916 28.9942 -16.3053 GPRESSAVG: 2858000 6.12024 -3.75948 -15.3241 -4.33905 13.9798 29.0245 -15.1699 28.8505 -16.0219 TIMING: 2858000 CPU: 7804.57, 0.00256206/step Wall: 7804.57, 0.00256206/step, 1.52442 hours remaining, 209.394531 MB of memory in use. ENERGY: 2858000 601.2145 1894.0504 1726.3070 104.1864 -212541.1979 18263.4751 0.0000 0.0000 34588.7276 -155363.2369 299.9714 -189951.9644 -155272.1304 298.9933 -42.8014 -7.3001 561988.9913 1.3232 1.3594 PRESSURE: 2859000 -181.321 -16.4273 -12.3485 -16.4263 -31.6829 2.13782 -12.3488 2.13853 -227.991 GPRESSURE: 2859000 -89.5975 50.1762 -31.0491 5.84657 -25.9597 -6.68812 -49.5903 -45.9223 -225.601 PRESSAVG: 2859000 -3.78635 -32.906 -0.120266 -32.906 25.7482 -5.45738 -0.120287 -5.45734 -16.134 GPRESSAVG: 2859000 -4.00187 -33.052 0.318591 -32.268 26.2926 -5.84699 -0.62282 -5.3539 -16.606 TIMING: 2859000 CPU: 7807.14, 0.00257449/step Wall: 7807.14, 0.00257449/step, 1.5311 hours remaining, 209.394531 MB of memory in use. ENERGY: 2859000 612.9316 1818.8424 1725.6176 95.8583 -212540.7646 18248.9112 0.0000 0.0000 34439.3025 -155599.3009 298.6755 -190038.6034 -155499.4970 298.8063 -146.9981 -113.7194 562178.5339 1.9426 1.8949 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 PRESSURE: 2860000 3.01939 -131.194 -40.8989 -131.195 -231.931 -14.3069 -40.899 -14.3089 -194.094 GPRESSURE: 2860000 22.6034 -107.035 36.9003 -122.767 -255.687 -61.5231 -64.0858 -40.9857 -72.9835 PRESSAVG: 2860000 10.1703 -28.7503 4.15975 -28.7503 16.4208 6.07493 4.15971 6.0749 -24.2369 GPRESSAVG: 2860000 10.1083 -28.3066 4.18696 -28.7924 16.2288 6.09347 4.35386 6.02043 -24.0259 TIMING: 2860000 CPU: 7809.76, 0.00261358/step Wall: 7809.76, 0.00261358/step, 1.55363 hours remaining, 209.519531 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: 2860000 626.6278 1813.0443 1727.0214 101.8056 -212435.5772 18136.3084 0.0000 0.0000 34516.3925 -155514.3771 299.3441 -190030.7696 -155418.2177 298.5087 -141.0019 -102.0225 561110.9155 0.7847 0.7704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2860000 LDB: ============= START OF LOAD BALANCING ============== 7813.79 LDB: ============== END OF LOAD BALANCING =============== 7813.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7813.79 LDB: ============= START OF LOAD BALANCING ============== 7814.05 LDB: Largest compute 5842 load 0.022839 is 19.2% of average load 0.118993 LDB: Average compute 0.001351 is 1.1% of average load 0.118993 LDB: TIME 7814.05 LOAD: AVG 0.118993 MAX 0.161744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 7814.05 LOAD: AVG 0.118993 MAX 0.161744 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 7814.05 LOAD: AVG 0.118993 MAX 0.161744 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7814.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7814.06 PRESSURE: 2861000 76.0505 9.39629 -158.294 9.39649 -157.827 37.6553 -158.294 37.6561 -10.0212 GPRESSURE: 2861000 150.772 7.96172 -181.498 6.16315 -114.103 -56.2152 -121.921 58.8008 -33.7872 PRESSAVG: 2861000 35.5733 35.2808 -17.6422 35.2808 -15.4582 16.039 -17.6422 16.0389 -23.4141 GPRESSAVG: 2861000 35.587 34.6779 -18.5041 35.5739 -15.3883 16.5223 -17.2346 16.1516 -23.4373 TIMING: 2861000 CPU: 7812.36, 0.00259994/step Wall: 7812.36, 0.00259994/step, 1.5448 hours remaining, 208.621094 MB of memory in use. ENERGY: 2861000 582.9957 1789.6996 1705.0971 95.2572 -212383.4554 18258.8228 0.0000 0.0000 34505.5423 -155446.0407 299.2500 -189951.5830 -155345.6529 299.1192 -30.5993 0.9607 561577.9062 -1.0997 -1.0796 PRESSURE: 2862000 -83.3609 -115.807 -23.2258 -115.806 -62.8731 105.054 -23.2261 105.054 -100.225 GPRESSURE: 2862000 -85.5583 -101.516 66.2837 -64.8537 -30.7816 125.821 18.3653 87.7585 -30.3334 PRESSAVG: 2862000 4.97952 3.38388 2.92379 3.38389 34.2934 -7.60624 2.92381 -7.60625 -23.547 GPRESSAVG: 2862000 5.07582 3.81974 3.4298 3.45813 34.2088 -7.94329 2.27473 -7.69853 -23.5085 TIMING: 2862000 CPU: 7814.93, 0.00257501/step Wall: 7814.93, 0.00257501/step, 1.52927 hours remaining, 208.621094 MB of memory in use. ENERGY: 2862000 567.0066 1773.7223 1728.2687 103.3446 -212140.6115 18116.6299 0.0000 0.0000 34487.2903 -155364.3490 299.0917 -189851.6393 -155266.0674 299.3068 -82.1530 -48.8911 561238.6600 5.2420 5.2587 PRESSURE: 2863000 43.7566 21.8694 -97.0696 21.8691 -82.0782 35.5167 -97.0699 35.5142 50.1406 GPRESSURE: 2863000 130.101 -61.7547 -13.9228 32.6153 -98.0801 60.1292 -69.2396 0.394716 76.7559 PRESSAVG: 2863000 22.2632 22.1308 -2.23833 22.1309 -5.90922 -5.29514 -2.23837 -5.29515 -20.1684 GPRESSAVG: 2863000 22.0067 22.3188 -2.03726 21.5883 -5.44223 -5.17155 -2.20467 -5.30059 -20.2825 TIMING: 2863000 CPU: 7817.51, 0.00258253/step Wall: 7817.51, 0.00258253/step, 1.53302 hours remaining, 208.621094 MB of memory in use. ENERGY: 2863000 575.7528 1837.7244 1714.7262 106.0323 -212360.0976 18329.2214 0.0000 0.0000 34441.2321 -155355.4084 298.6922 -189796.6405 -155259.6318 299.5007 3.9397 36.2589 560893.4301 -1.2715 -1.2393 PRESSURE: 2864000 -7.1806 -146.202 -7.17309 -146.202 49.5387 -0.986601 -7.17356 -0.987136 175.148 GPRESSURE: 2864000 22.1536 -152.802 0.702511 -115.037 90.9638 1.16418 -4.86892 49.6271 201.236 PRESSAVG: 2864000 22.0616 -4.65954 -17.8499 -4.65957 -1.21652 -10.0391 -17.8499 -10.039 2.15788 GPRESSAVG: 2864000 22.2577 -5.04256 -18.1441 -4.25138 -1.34158 -10.4112 -17.8216 -10.153 2.01314 TIMING: 2864000 CPU: 7820.1, 0.00258307/step Wall: 7820.1, 0.00258307/step, 1.53262 hours remaining, 208.621094 MB of memory in use. ENERGY: 2864000 607.4209 1775.8459 1747.9734 99.5058 -212316.1490 18239.6315 0.0000 0.0000 34093.6857 -155752.0858 295.6781 -189845.7715 -155666.8966 299.3208 72.5022 104.7844 559985.6081 7.6677 7.6431 LDB: ============= START OF LOAD BALANCING ============== 7824.13 LDB: ============== END OF LOAD BALANCING =============== 7824.13 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7824.13 LDB: ============= START OF LOAD BALANCING ============== 7824.39 LDB: Largest compute 5843 load 0.023814 is 20.0% of average load 0.119047 LDB: Average compute 0.001347 is 1.1% of average load 0.119047 LDB: TIME 7824.39 LOAD: AVG 0.119047 MAX 0.163331 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 7824.39 LOAD: AVG 0.119047 MAX 0.163331 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: TIME 7824.39 LOAD: AVG 0.119047 MAX 0.163331 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7824.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7824.4 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 219.377 16.3781 114.809 16.3786 29.057 -82.2231 114.809 -82.2239 211.675 GPRESSURE: 2865000 248.045 -112.83 237.013 109.787 51.6201 -80.5528 107.452 -111.249 265.674 PRESSAVG: 2865000 44.4194 -3.9777 -26.2174 -3.97774 -10.1775 -19.7631 -26.2174 -19.7631 -33.9298 GPRESSAVG: 2865000 44.2363 -3.68134 -26.2677 -4.06815 -10.3053 -19.5616 -25.9916 -20.0752 -33.7117 TIMING: 2865000 CPU: 7822.71, 0.0026106/step Wall: 7822.71, 0.0026106/step, 1.54823 hours remaining, 209.898438 MB of memory in use. ENERGY: 2865000 582.8794 1791.9510 1710.2766 100.8828 -212804.1364 18564.7786 0.0000 0.0000 34315.6565 -155737.7116 297.6032 -190053.3680 -155647.6580 297.9984 153.3697 188.4465 560653.4060 0.1040 0.0731 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2865000 PRESSURE: 2866000 -299.953 118.173 -4.7521 118.173 -159.726 -125.68 -4.75265 -125.68 24.9434 GPRESSURE: 2866000 -223.869 113.745 -52.5504 129.596 -112.921 -174.773 29.2186 -102.099 2.54989 PRESSAVG: 2866000 -48.1621 -17.1055 10.0635 -17.1056 68.2602 -36.1954 10.0636 -36.1954 -23.3224 GPRESSAVG: 2866000 -47.8543 -17.182 9.83671 -17.1592 68.0013 -36.3907 9.99293 -35.4991 -23.525 TIMING: 2866000 CPU: 7825.29, 0.00258262/step Wall: 7825.29, 0.00258262/step, 1.53092 hours remaining, 209.898438 MB of memory in use. ENERGY: 2866000 624.3224 1768.0957 1747.0584 107.2826 -212417.7656 18459.4131 0.0000 0.0000 34334.0707 -155377.5228 297.7629 -189711.5935 -155278.3530 298.0987 -144.9118 -111.4133 564201.5066 -1.0748 -1.1260 PRESSURE: 2867000 -262.16 38.2275 27.7408 38.2278 -237.752 -131.135 27.7407 -131.137 -122.653 GPRESSURE: 2867000 -201.169 15.2137 -5.71452 24.295 -217.034 -164.513 33.4829 -225.396 -103.081 PRESSAVG: 2867000 -5.38616 -13.8863 -10.7599 -13.8863 -2.38022 -14.5214 -10.7598 -14.5214 12.4995 GPRESSAVG: 2867000 -5.35034 -13.8152 -11.0667 -14.4094 -2.31418 -13.8482 -10.4519 -14.9087 12.311 TIMING: 2867000 CPU: 7827.87, 0.00257931/step Wall: 7827.87, 0.00257931/step, 1.52824 hours remaining, 209.898438 MB of memory in use. ENERGY: 2867000 560.0954 1842.0127 1728.5788 113.7671 -212150.1845 17890.6345 0.0000 0.0000 34310.8871 -155704.2089 297.5618 -190015.0960 -155610.0974 298.2812 -207.5218 -173.7615 563179.4015 1.5777 1.5488 PRESSURE: 2868000 -180.454 -28.4761 67.4881 -28.4762 120.484 -48.758 67.488 -48.7582 32.0918 GPRESSURE: 2868000 -114.704 64.074 23.2064 -62.6813 139.297 82.8851 109.513 -185.445 54.9948 PRESSAVG: 2868000 19.9195 3.53448 16.11 3.53451 3.28359 -16.345 16.11 -16.3449 -23.5472 GPRESSAVG: 2868000 19.6364 3.64061 16.3582 3.51046 3.35938 -16.5431 15.9046 -15.91 -23.6264 TIMING: 2868000 CPU: 7830.46, 0.00259322/step Wall: 7830.46, 0.00259322/step, 1.53576 hours remaining, 209.898438 MB of memory in use. ENERGY: 2868000 605.9309 1782.6307 1707.3173 102.0362 -212953.8405 18614.6358 0.0000 0.0000 34335.6352 -155805.6544 297.7764 -190141.2896 -155717.0540 298.2696 -9.2929 26.5292 562092.1909 -0.1147 -0.2102 LDB: ============= START OF LOAD BALANCING ============== 7834.49 LDB: ============== END OF LOAD BALANCING =============== 7834.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7834.49 LDB: ============= START OF LOAD BALANCING ============== 7834.75 LDB: Largest compute 5843 load 0.023369 is 19.6% of average load 0.119196 LDB: Average compute 0.001343 is 1.1% of average load 0.119196 LDB: TIME 7834.76 LOAD: AVG 0.119196 MAX 0.162814 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.574 MB LDB: TIME 7834.76 LOAD: AVG 0.119196 MAX 0.162814 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: TIME 7834.76 LOAD: AVG 0.119196 MAX 0.162814 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7834.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7834.76 PRESSURE: 2869000 -249.647 -36.7041 -141.213 -36.704 -299.04 -17.5422 -141.215 -17.5422 -118.265 GPRESSURE: 2869000 -158.045 -7.10329 -37.3208 -120.006 -279.806 -15.9144 -189.759 29.6175 -119.026 PRESSAVG: 2869000 -21.2406 11.3174 -13.0999 11.3174 10.9312 -19.1154 -13.0999 -19.1154 8.25179 GPRESSAVG: 2869000 -21.3712 11.2039 -12.4326 11.445 11.061 -19.4067 -12.9649 -19.2877 8.24312 TIMING: 2869000 CPU: 7833.05, 0.00259202/step Wall: 7833.05, 0.00259202/step, 1.53433 hours remaining, 208.019531 MB of memory in use. ENERGY: 2869000 575.9281 1787.9953 1709.1005 111.6006 -211786.8854 17763.6648 0.0000 0.0000 34434.5640 -155404.0321 298.6344 -189838.5961 -155311.8949 298.6908 -222.3173 -185.6254 563131.5144 -0.6859 -0.6890 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2870000 WRITING COORDINATES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2870000 188.591 -4.74454 -180.777 -4.74359 -66.403 -25.2558 -180.776 -25.2549 -52.3848 GPRESSURE: 2870000 143.227 23.1505 -150.254 -29.3048 20.1592 -27.9917 -99.9769 13.447 -1.12478 PRESSAVG: 2870000 2.33056 4.60871 6.44961 4.60873 10.6279 14.9387 6.44962 14.9387 0.132219 GPRESSAVG: 2870000 2.38279 4.76634 6.01802 4.70376 10.4608 15.2694 6.882 15.0152 0.308494 TIMING: 2870000 CPU: 7835.73, 0.00267688/step Wall: 7835.73, 0.00267688/step, 1.58382 hours remaining, 208.019531 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: 2870000 606.2329 1773.5918 1735.0453 100.0758 -212371.2918 18389.4937 0.0000 0.0000 34495.6880 -155271.1642 299.1645 -189766.8523 -155178.0522 299.2871 23.2676 54.0871 563138.4535 4.3636 4.3840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2870000 WRITING VELOCITIES TO RESTART FILE AT STEP 2870000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2871000 75.357 -115.033 60.9926 -115.033 -14.0175 -111.261 60.9919 -111.261 -178.381 GPRESSURE: 2871000 84.3322 -125.398 169.104 -96.8151 71.3261 -124.388 -34.7694 -184.792 -180.981 PRESSAVG: 2871000 25.8266 6.58927 -23.9418 6.58929 -2.09842 26.7295 -23.9418 26.7294 -20.0452 GPRESSAVG: 2871000 25.6973 6.34168 -23.9672 6.79165 -2.05692 26.6767 -24.2453 26.2332 -19.9718 TIMING: 2871000 CPU: 7838.33, 0.0026/step Wall: 7838.33, 0.0026/step, 1.53761 hours remaining, 208.019531 MB of memory in use. ENERGY: 2871000 571.8942 1825.2006 1727.5983 102.2789 -212146.7087 18206.3196 0.0000 0.0000 34394.1379 -155319.2792 298.2838 -189713.4171 -155230.4193 299.4951 -39.0138 -8.4410 562786.2084 1.2277 1.2229 PRESSURE: 2872000 159.029 63.2051 -242.731 63.204 188.888 30.7676 -242.731 30.7689 83.6685 GPRESSURE: 2872000 220.151 13.6678 -296.364 112.41 177.41 87.051 -194.688 66.4576 123.755 PRESSAVG: 2872000 19.5174 0.921287 -63.4381 0.921237 -4.89705 2.18374 -63.4382 2.18378 -16.9493 GPRESSAVG: 2872000 19.7814 1.02986 -63.1557 0.995254 -4.96648 2.67989 -63.2678 2.50623 -17.1789 TIMING: 2872000 CPU: 7840.92, 0.00258617/step Wall: 7840.92, 0.00258617/step, 1.52871 hours remaining, 208.019531 MB of memory in use. ENERGY: 2872000 609.8784 1770.0732 1713.3216 110.9086 -212214.2520 18303.4142 0.0000 0.0000 34695.1116 -155011.5444 300.8940 -189706.6559 -154916.2785 299.8325 143.8618 173.7719 561654.3913 -0.7763 -0.7880 LDB: ============= START OF LOAD BALANCING ============== 7844.95 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7844.95 LDB: =============== DONE WITH MIGRATION ================ 7844.95 LDB: ============= START OF LOAD BALANCING ============== 7845.21 LDB: Largest compute 5842 load 0.022032 is 18.5% of average load 0.119067 LDB: Average compute 0.001346 is 1.1% of average load 0.119067 LDB: TIME 7845.21 LOAD: AVG 0.119067 MAX 0.167171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.074 MB LDB: TIME 7845.21 LOAD: AVG 0.119067 MAX 0.167171 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: TIME 7845.21 LOAD: AVG 0.119067 MAX 0.167171 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: ============== END OF LOAD BALANCING =============== 7845.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7845.22 PRESSURE: 2873000 52.0164 -148.486 -21.4203 -148.487 -102.86 138.693 -21.4218 138.694 -2.77274 GPRESSURE: 2873000 52.9445 -133.52 50.9822 -147.381 -76.411 156.828 -170.47 54.744 69.6541 PRESSAVG: 2873000 4.94466 -11.2975 1.08799 -11.2975 7.63456 27.494 1.08801 27.4939 -15.5909 GPRESSAVG: 2873000 4.74523 -11.3025 0.972325 -10.9536 7.86491 27.0906 1.07261 27.6716 -15.5282 TIMING: 2873000 CPU: 7843.5, 0.00258694/step Wall: 7843.5, 0.00258694/step, 1.52845 hours remaining, 209.253906 MB of memory in use. ENERGY: 2873000 588.8602 1771.7266 1741.3242 102.2738 -212209.2168 18151.4066 0.0000 0.0000 34899.7383 -154953.8871 302.6686 -189853.6254 -154863.4606 300.2414 -17.8720 15.3959 561492.2089 -1.0039 -0.9727 PRESSURE: 2874000 -1.93858 8.278 -30.1907 8.27867 52.1575 -52.0746 -30.1908 -52.0747 181.105 GPRESSURE: 2874000 75.6275 -33.4814 -29.9923 54.1611 125.046 -27.4446 -74.9644 -141.747 146.51 PRESSAVG: 2874000 22.1371 -4.61577 -8.97146 -4.61574 -23.5374 7.1393 -8.97146 7.13928 -6.52617 GPRESSAVG: 2874000 22.168 -4.46617 -9.21069 -5.05882 -23.7222 6.89328 -8.52396 7.21302 -6.4002 TIMING: 2874000 CPU: 7846.08, 0.00257373/step Wall: 7846.08, 0.00257373/step, 1.51993 hours remaining, 209.253906 MB of memory in use. ENERGY: 2874000 617.7564 1814.7326 1729.2758 100.9613 -212587.9235 18499.2065 0.0000 0.0000 34705.3734 -155120.6176 300.9830 -189825.9910 -155031.4504 300.7242 77.1081 115.7281 560393.3984 -2.6421 -2.6515 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2875000 WRITING COORDINATES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2875000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2875000 36.5117 159.602 -5.32322 159.602 173.072 -119.919 -5.32351 -119.919 -80.0254 GPRESSURE: 2875000 47.1377 142.774 -55.2294 163.835 191.816 -181.592 -16.2787 -106.219 -15.4009 PRESSAVG: 2875000 -9.61159 8.74185 -18.8356 8.74183 -10.2174 -5.07223 -18.8357 -5.07223 10.4852 GPRESSAVG: 2875000 -9.52509 8.77602 -18.8779 9.00459 -10.1173 -5.16053 -18.9963 -5.63468 10.4821 TIMING: 2875000 CPU: 7848.69, 0.00261119/step Wall: 7848.69, 0.00261119/step, 1.54133 hours remaining, 209.378906 MB of memory in use. ENERGY: 2875000 617.3207 1776.6086 1721.0915 105.6679 -212584.6632 18438.6370 0.0000 0.0000 34694.7232 -155230.6144 300.8906 -189925.3375 -155138.4595 299.6015 43.1860 74.5177 562955.5985 -3.1146 -3.0534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2875000 PRESSURE: 2876000 -9.26849 -173.441 32.6651 -173.441 212.424 -101.864 32.6652 -101.865 -102.979 GPRESSURE: 2876000 63.2928 -261.685 -2.29509 -150.956 225.187 -52.0992 106.604 -63.4284 -93.3755 PRESSAVG: 2876000 -1.61591 -6.45643 4.34756 -6.45644 0.590557 6.58803 4.34754 6.58804 -2.34352 GPRESSAVG: 2876000 -1.48542 -6.78015 4.45818 -6.6077 0.417999 6.7705 4.14299 6.46109 -2.44494 TIMING: 2876000 CPU: 7851.27, 0.00258059/step Wall: 7851.27, 0.00258059/step, 1.52255 hours remaining, 209.378906 MB of memory in use. ENERGY: 2876000 599.6043 1830.1167 1740.2809 97.7666 -212471.9927 18364.8707 0.0000 0.0000 34545.1244 -155294.2291 299.5932 -189839.3536 -155196.3735 299.4276 33.3924 65.0347 561331.4817 -1.1230 -1.1708 LDB: ============= START OF LOAD BALANCING ============== 7855.3 LDB: ============== END OF LOAD BALANCING =============== 7855.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7855.3 LDB: ============= START OF LOAD BALANCING ============== 7855.56 LDB: Largest compute 5842 load 0.022867 is 19.2% of average load 0.119099 LDB: Average compute 0.001348 is 1.1% of average load 0.119099 LDB: TIME 7855.56 LOAD: AVG 0.119099 MAX 0.163449 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.25 MB LDB: TIME 7855.56 LOAD: AVG 0.119099 MAX 0.163449 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 7855.56 LOAD: AVG 0.119099 MAX 0.163449 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 7855.57 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7855.57 PRESSURE: 2877000 -58.3508 -134.288 -6.67733 -134.287 111.331 211.05 -6.67773 211.049 -84.9912 GPRESSURE: 2877000 34.5799 -182.441 76.113 -102.098 13.7031 109.303 -41.4743 177.777 18.2121 PRESSAVG: 2877000 12.7209 -12.1806 -5.24739 -12.1806 -2.43769 -15.1875 -5.24737 -15.1874 -7.91095 GPRESSAVG: 2877000 12.5609 -12.0997 -5.38439 -11.9834 -2.33627 -15.7783 -5.46343 -14.8772 -7.82407 TIMING: 2877000 CPU: 7853.86, 0.0025858/step Wall: 7853.86, 0.0025858/step, 1.52491 hours remaining, 211.308594 MB of memory in use. ENERGY: 2877000 625.3996 1761.2276 1716.0354 100.0540 -212407.0276 18228.1017 0.0000 0.0000 34450.5989 -155525.6105 298.7735 -189976.2094 -155433.4272 298.9202 -10.6705 22.1651 562500.9632 0.7908 0.8002 PRESSURE: 2878000 96.9038 64.5359 106.791 64.5358 -232.336 36.4949 106.791 36.4955 -110.438 GPRESSURE: 2878000 104.64 73.8283 170.889 -41.3437 -159.902 -23.1549 46.7087 -19.5836 -98.2394 PRESSAVG: 2878000 -19.3714 -9.14951 21.3252 -9.1495 -0.212184 -8.31657 21.3252 -8.31655 8.68317 GPRESSAVG: 2878000 -19.5291 -8.88477 21.273 -9.33317 0.0607244 -7.697 21.4417 -8.84202 8.32579 TIMING: 2878000 CPU: 7856.43, 0.00257411/step Wall: 7856.43, 0.00257411/step, 1.51729 hours remaining, 211.308594 MB of memory in use. ENERGY: 2878000 587.3545 1788.5627 1706.2032 96.3291 -212558.3671 18206.2375 0.0000 0.0000 34386.7181 -155786.9620 298.2195 -190173.6801 -155689.4198 298.7265 -81.9567 -51.1673 561655.6680 -3.6335 -3.7142 PRESSURE: 2879000 105.196 -77.367 -88.2254 -77.3685 132.025 253.269 -88.2254 253.27 -12.6824 GPRESSURE: 2879000 166.39 -45.6576 -10.3053 -80.3699 164.58 258.615 -72.6508 292.502 -16.474 PRESSAVG: 2879000 -10.6374 28.9951 -11.0182 28.9951 33.1499 0.8543 -11.0182 0.854317 -19.5903 GPRESSAVG: 2879000 -10.7789 28.7742 -10.5398 28.88 33.0761 0.995543 -10.9704 1.04585 -19.2502 TIMING: 2879000 CPU: 7859, 0.00256982/step Wall: 7859, 0.00256982/step, 1.51405 hours remaining, 211.308594 MB of memory in use. ENERGY: 2879000 582.2966 1752.2498 1715.8137 114.4146 -212315.9837 18436.6344 0.0000 0.0000 34075.7763 -155638.7983 295.5228 -189714.5746 -155552.1924 298.8316 74.8461 104.8322 561837.2296 0.9741 1.0157 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2880000 WRITING COORDINATES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2880000 57.7915 -165.235 79.168 -165.235 -124.269 100.241 79.1687 100.241 -159.873 GPRESSURE: 2880000 107.507 -138.11 90.5196 -149.996 -117.909 103.595 145.384 115.156 -119.489 PRESSAVG: 2880000 32.1539 -1.53192 12.359 -1.53193 21.5147 -17.4372 12.359 -17.4371 -32.7486 GPRESSAVG: 2880000 32.4931 -1.36995 12.2303 -1.63636 21.5272 -17.7547 12.6352 -17.2662 -32.909 TIMING: 2880000 CPU: 7861.58, 0.00257717/step Wall: 7861.58, 0.00257717/step, 1.51766 hours remaining, 211.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2880000 613.5876 1788.7929 1710.3832 96.9989 -212507.2524 18185.5025 0.0000 0.0000 34609.2530 -155502.7344 300.1494 -190111.9874 -155412.5748 298.6109 -75.4502 -43.2968 561148.3755 6.9733 7.0371 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2880000 WRITING VELOCITIES TO RESTART FILE AT STEP 2880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 7865.61 LDB: ============== END OF LOAD BALANCING =============== 7865.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7865.61 LDB: ============= START OF LOAD BALANCING ============== 7865.87 LDB: Largest compute 5842 load 0.023272 is 19.5% of average load 0.119142 LDB: Average compute 0.001352 is 1.1% of average load 0.119142 LDB: TIME 7865.87 LOAD: AVG 0.119142 MAX 0.162166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.25 MB LDB: TIME 7865.87 LOAD: AVG 0.119142 MAX 0.162166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: TIME 7865.87 LOAD: AVG 0.119142 MAX 0.162166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7865.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7865.88 PRESSURE: 2881000 -75.8635 93.7376 -47.1942 93.7375 -84.6681 -115.316 -47.1952 -115.316 13.9622 GPRESSURE: 2881000 -49.4475 116.83 -68.6618 77.798 -61.8309 -37.2399 26.5071 -168.638 52.5361 PRESSAVG: 2881000 -5.27328 -19.3337 -5.61915 -19.3337 -5.36177 6.37156 -5.61915 6.37159 -2.63442 GPRESSAVG: 2881000 -5.49481 -19.4761 -6.18857 -18.9097 -5.39839 6.4524 -5.67445 5.96258 -2.36145 TIMING: 2881000 CPU: 7864.16, 0.00258768/step Wall: 7864.16, 0.00258769/step, 1.52314 hours remaining, 210.273438 MB of memory in use. ENERGY: 2881000 614.2316 1841.8158 1710.9078 104.7268 -212686.4968 18388.4192 0.0000 0.0000 34585.8229 -155440.5728 299.9462 -190026.3957 -155338.9141 298.7551 -48.8565 -19.5808 562179.6955 -4.4232 -4.4182 PRESSURE: 2882000 -117.86 92.8129 -14.8223 92.8112 9.69817 38.8341 -14.8221 38.8332 333.897 GPRESSURE: 2882000 -104.376 27.8424 -105.471 146.472 82.8473 4.60404 40.79 64.042 342.573 PRESSAVG: 2882000 0.927828 0.844082 16.0907 0.844086 -21.2192 13.1116 16.0907 13.1116 35.2566 GPRESSAVG: 2882000 1.02137 0.669051 16.6656 0.87626 -21.2327 12.6769 15.7245 13.5294 35.309 TIMING: 2882000 CPU: 7866.73, 0.00256974/step Wall: 7866.73, 0.00256974/step, 1.51186 hours remaining, 210.476562 MB of memory in use. ENERGY: 2882000 598.8534 1795.4059 1723.0366 102.0346 -211967.9099 18136.9152 0.0000 0.0000 34309.1992 -155302.4650 297.5472 -189611.6642 -155208.7889 299.2721 75.2449 107.0145 562010.8408 4.9884 5.0326 PRESSURE: 2883000 57.1633 -23.8567 13.7479 -23.8569 -259.155 -167.375 13.7484 -167.375 341.168 GPRESSURE: 2883000 71.9847 -30.4767 -13.8251 -73.4994 -192.699 -215.349 18.9283 -101.505 370.32 PRESSAVG: 2883000 -4.41199 -9.39589 4.87123 -9.39589 -22.5696 -23.937 4.87124 -23.9371 28.6233 GPRESSAVG: 2883000 -4.43591 -8.96943 4.76872 -9.48889 -22.5171 -23.9518 4.61514 -23.7145 28.3799 TIMING: 2883000 CPU: 7869.31, 0.00257137/step Wall: 7869.31, 0.00257137/step, 1.51211 hours remaining, 210.476562 MB of memory in use. ENERGY: 2883000 650.4534 1759.9597 1717.3510 110.0056 -212222.2296 18292.9821 0.0000 0.0000 34377.3084 -155314.1694 298.1378 -189691.4778 -155228.8854 299.6805 46.3922 83.2019 561304.3761 0.5472 0.4757 PRESSURE: 2884000 -32.5188 -2.6679 -19.6235 -2.66853 -227.872 72.3234 -19.6238 72.3241 148.235 GPRESSURE: 2884000 29.9948 52.4604 13.1765 21.9127 -188.869 -2.4044 0.913017 82.4346 143.721 PRESSAVG: 2884000 -4.22383 -23.1942 10.2101 -23.1942 -12.3872 12.9024 10.2101 12.9024 24.7914 GPRESSAVG: 2884000 -4.41573 -23.4269 10.0417 -23.0564 -12.4757 12.7493 10.698 12.5777 24.8946 TIMING: 2884000 CPU: 7871.87, 0.00256093/step Wall: 7871.87, 0.00256093/step, 1.50526 hours remaining, 210.476562 MB of memory in use. ENERGY: 2884000 627.8049 1767.6184 1716.1609 93.0462 -212470.8041 18260.1499 0.0000 0.0000 34524.9487 -155481.0752 299.4183 -190006.0239 -155386.0493 299.8467 -37.3852 -5.0508 560987.4708 2.7268 2.6677 LDB: ============= START OF LOAD BALANCING ============== 7875.89 LDB: ============== END OF LOAD BALANCING =============== 7875.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7875.89 LDB: ============= START OF LOAD BALANCING ============== 7876.15 LDB: Largest compute 5842 load 0.022552 is 18.9% of average load 0.119079 LDB: Average compute 0.001346 is 1.1% of average load 0.119079 LDB: TIME 7876.16 LOAD: AVG 0.119079 MAX 0.161999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.594 MB LDB: TIME 7876.16 LOAD: AVG 0.119079 MAX 0.161999 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: TIME 7876.16 LOAD: AVG 0.119079 MAX 0.161999 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.609 MB LDB: ============== END OF LOAD BALANCING =============== 7876.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7876.16 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: 2885000 -9.67269 56.8927 0.129782 56.8927 123.72 86.226 0.129598 86.2265 239.371 GPRESSURE: 2885000 -6.63144 26.7075 64.524 53.5939 156.288 72.2823 -8.33646 59.9575 306.702 PRESSAVG: 2885000 -17.6957 -8.70153 7.28133 -8.70154 29.5941 -13.4718 7.28133 -13.4718 -28.3589 GPRESSAVG: 2885000 -17.634 -8.56244 7.95578 -8.96455 29.5094 -13.2997 6.82519 -13.3857 -28.5084 TIMING: 2885000 CPU: 7874.51, 0.00264168/step Wall: 7874.51, 0.00264168/step, 1.55199 hours remaining, 209.390625 MB of memory in use. ENERGY: 2885000 596.2082 1768.5009 1724.8519 92.3645 -212706.6550 18564.0840 0.0000 0.0000 34481.3717 -155479.2738 299.0403 -189960.6455 -155383.3173 298.5023 117.8060 152.1194 561836.6715 -5.4868 -5.5443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2885000 PRESSURE: 2886000 130.233 7.54901 -4.11552 7.54799 65.0575 61.8708 -4.11558 61.871 171.242 GPRESSURE: 2886000 172.78 4.32944 -15.4282 46.9761 106.335 14.0599 -48.2099 68.4404 190.1 PRESSAVG: 2886000 20.4272 11.9917 -4.2712 11.9917 -13.1785 -20.3694 -4.27119 -20.3695 -10.9443 GPRESSAVG: 2886000 20.4858 11.909 -4.68754 11.9321 -13.1382 -20.3147 -4.24769 -20.5044 -10.7995 TIMING: 2886000 CPU: 7877.07, 0.00256362/step Wall: 7877.07, 0.00256362/step, 1.50542 hours remaining, 209.390625 MB of memory in use. ENERGY: 2886000 609.7104 1837.8478 1722.3105 98.6866 -212609.4634 18402.3780 0.0000 0.0000 34123.4079 -155815.1222 295.9359 -189938.5301 -155727.6191 298.5834 122.1777 156.4050 561702.1622 -1.2319 -1.1506 PRESSURE: 2887000 -157.434 -121.764 15.9957 -121.763 196.359 -32.4636 15.9972 -32.4633 135.882 GPRESSURE: 2887000 -102.804 -113.98 -90.5381 -14.2274 213.858 -0.514243 49.3115 15.6941 158.314 PRESSAVG: 2887000 -14.1277 -45.1622 -18.7713 -45.1622 13.6562 -19.9878 -18.7713 -19.9878 16.2451 GPRESSAVG: 2887000 -14.3456 -45.1869 -18.7195 -44.6256 13.493 -19.8226 -18.4166 -19.6224 16.2615 TIMING: 2887000 CPU: 7879.64, 0.00257062/step Wall: 7879.64, 0.00257062/step, 1.50881 hours remaining, 209.390625 MB of memory in use. ENERGY: 2887000 590.2195 1800.1535 1735.4342 108.1274 -212592.1554 18366.8163 0.0000 0.0000 34497.7605 -155493.6440 299.1825 -189991.4045 -155399.1108 297.9823 58.2689 89.7891 560945.6601 5.2579 5.1363 PRESSURE: 2888000 -56.8074 -231.713 92.4335 -231.713 200.602 114.204 92.4343 114.205 -119.297 GPRESSURE: 2888000 13.9536 -188.971 60.0159 -182.269 212.693 113.211 179.477 66.6835 -100.989 PRESSAVG: 2888000 -2.25264 -11.7709 1.09423 -11.7709 1.43552 3.2466 1.09424 3.24657 3.56661 GPRESSAVG: 2888000 -2.17938 -11.5423 1.35634 -12.0496 1.60839 3.00424 0.922344 3.18778 3.3591 TIMING: 2888000 CPU: 7882.22, 0.00258154/step Wall: 7882.22, 0.00258154/step, 1.51451 hours remaining, 209.390625 MB of memory in use. ENERGY: 2888000 615.4911 1758.1642 1742.7911 91.3244 -212557.6722 18298.2641 0.0000 0.0000 34545.9125 -155505.7247 299.6001 -190051.6372 -155423.8670 299.2669 8.1662 41.8861 561587.6705 0.9165 0.9294 LDB: ============= START OF LOAD BALANCING ============== 7886.25 LDB: ============== END OF LOAD BALANCING =============== 7886.26 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7886.26 LDB: ============= START OF LOAD BALANCING ============== 7886.52 LDB: Largest compute 5842 load 0.022707 is 19.1% of average load 0.119132 LDB: Average compute 0.001346 is 1.1% of average load 0.119132 LDB: TIME 7886.52 LOAD: AVG 0.119132 MAX 0.16167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.57 MB LDB: TIME 7886.52 LOAD: AVG 0.119132 MAX 0.16167 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: TIME 7886.52 LOAD: AVG 0.119132 MAX 0.16167 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: ============== END OF LOAD BALANCING =============== 7886.52 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7886.53 PRESSURE: 2889000 -52.0962 4.67582 -97.4918 4.67602 52.9291 79.4401 -97.4939 79.4375 91.6144 GPRESSURE: 2889000 -27.5217 -56.4746 -89.7803 -38.7218 80.0392 120.756 -152.409 84.5998 135.931 PRESSAVG: 2889000 0.225835 -3.92318 1.57328 -3.92315 33.2649 14.5392 1.5733 14.5392 -27.5179 GPRESSAVG: 2889000 0.462145 -3.59784 1.39719 -4.10765 33.2419 15.1594 1.40107 14.349 -27.5251 TIMING: 2889000 CPU: 7884.81, 0.0025879/step Wall: 7884.81, 0.0025879/step, 1.51752 hours remaining, 209.441406 MB of memory in use. ENERGY: 2889000 600.5493 1820.7289 1727.0955 109.8882 -213018.0128 18567.8067 0.0000 0.0000 34349.2389 -155842.7055 297.8944 -190191.9444 -155745.1141 298.1088 30.8158 62.8162 561422.7874 1.9910 2.0597 PRESSURE: 2890000 -244.929 -46.023 -29.8437 -46.0221 -324.163 -64.1729 -29.8443 -64.1742 -239.981 GPRESSURE: 2890000 -255.34 14.8646 50.0505 -130.593 -288.157 15.1143 -3.01127 -158.54 -170.369 PRESSAVG: 2890000 1.58019 -22.0194 -0.190454 -22.0194 19.9068 19.5515 -0.190468 19.5516 -12.8939 GPRESSAVG: 2890000 1.68173 -22.1058 -0.563186 -22.0913 19.6714 18.9593 0.021796 19.2132 -12.6484 TIMING: 2890000 CPU: 7887.39, 0.00258121/step Wall: 7887.39, 0.00258121/step, 1.51287 hours remaining, 209.644531 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: 2890000 620.4227 1742.3800 1736.7116 86.7566 -212495.1846 17837.9623 0.0000 0.0000 34486.0237 -155984.9277 299.0807 -190470.9514 -155891.3451 297.7492 -269.6911 -237.9554 561202.1072 2.8644 2.9016 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 147.92 13.0454 84.5834 13.0455 87.4377 -44.8698 84.5829 -44.8691 96.6364 GPRESSURE: 2891000 193.631 -72.2204 57.9712 22.3074 137.101 -36.8462 119.274 -25.561 102.579 PRESSAVG: 2891000 -7.5302 -19.626 37.2855 -19.626 -7.24329 9.68095 37.2855 9.68102 9.31402 GPRESSAVG: 2891000 -7.60878 -19.5581 37.2319 -19.3284 -7.01896 9.74924 37.4659 10.0457 9.171 TIMING: 2891000 CPU: 7890.01, 0.00261971/step Wall: 7890.01, 0.00261971/step, 1.53471 hours remaining, 209.644531 MB of memory in use. ENERGY: 2891000 597.0703 1808.5829 1736.6259 97.9519 -212851.5495 18582.0003 0.0000 0.0000 34547.4627 -155481.8555 299.6135 -190029.3181 -155385.0626 297.9815 110.6648 144.4369 562860.1647 -1.8198 -1.8189 PRESSURE: 2892000 -227.523 60.6215 163.477 60.6216 -166.633 56.7209 163.477 56.7214 -63.3471 GPRESSURE: 2892000 -204.23 46.7237 123.62 -17.9622 -160.686 87.043 192.931 102.016 9.7853 PRESSAVG: 2892000 -16.0333 30.9956 -8.86363 30.9956 10.7229 -6.23336 -8.86365 -6.23334 14.0306 GPRESSAVG: 2892000 -16.0754 30.6797 -8.67332 30.63 10.4499 -6.14129 -9.05429 -6.12684 14.411 TIMING: 2892000 CPU: 7892.59, 0.00257283/step Wall: 7892.59, 0.00257283/step, 1.50653 hours remaining, 209.644531 MB of memory in use. ENERGY: 2892000 664.3097 1747.7197 1726.9478 96.5232 -212190.2272 18089.0332 0.0000 0.0000 34274.8340 -155590.8596 297.2491 -189865.6936 -155494.0867 298.3854 -152.5011 -118.3770 563579.5004 2.9067 2.9285 LDB: ============= START OF LOAD BALANCING ============== 7896.61 LDB: ============== END OF LOAD BALANCING =============== 7896.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7896.61 LDB: ============= START OF LOAD BALANCING ============== 7896.87 LDB: Largest compute 5842 load 0.023652 is 19.9% of average load 0.119143 LDB: Average compute 0.001352 is 1.1% of average load 0.119143 LDB: TIME 7896.87 LOAD: AVG 0.119143 MAX 0.160744 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 7896.88 LOAD: AVG 0.119143 MAX 0.160744 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: TIME 7896.88 LOAD: AVG 0.119143 MAX 0.160744 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: ============== END OF LOAD BALANCING =============== 7896.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7896.88 PRESSURE: 2893000 -93.9917 -49.3718 -92.8056 -49.372 -12.8688 -57.9198 -92.8044 -57.9202 -138.358 GPRESSURE: 2893000 -70.2381 -120.72 -125.781 57.1925 82.209 -13.0309 -53.0694 -39.863 -153.625 PRESSAVG: 2893000 1.58115 13.5 11.0508 13.5 -2.29792 12.8691 11.0508 12.8691 23.1903 GPRESSAVG: 2893000 1.49056 13.803 10.9873 13.5576 -1.98028 13.0833 11.0549 12.9966 23.0271 TIMING: 2893000 CPU: 7895.16, 0.0025722/step Wall: 7895.16, 0.0025722/step, 1.50545 hours remaining, 209.187500 MB of memory in use. ENERGY: 2893000 616.4023 1837.1455 1692.0977 86.8904 -212541.7081 18244.1267 0.0000 0.0000 34349.0345 -155716.0110 297.8926 -190065.0455 -155632.6682 298.3341 -81.7395 -47.2181 563100.7011 7.4912 7.5125 PRESSURE: 2894000 183.561 -0.0125195 -159.979 -0.011438 -124.615 -2.23298 -159.979 -2.23225 -146.3 GPRESSURE: 2894000 189.223 128.885 -141.166 -45.1498 -73.1456 -20.9068 -127.275 -59.0739 -100.03 PRESSAVG: 2894000 22.0161 -0.463455 38.5618 -0.463503 -11.3528 -14.4644 38.5618 -14.4645 -12.8011 GPRESSAVG: 2894000 22.0506 -0.512185 38.5862 -0.330141 -11.4661 -14.2129 38.2922 -14.6723 -12.5056 TIMING: 2894000 CPU: 7897.74, 0.00258589/step Wall: 7897.74, 0.00258589/step, 1.51274 hours remaining, 209.187500 MB of memory in use. ENERGY: 2894000 579.8248 1823.7874 1758.8350 109.9021 -212551.3147 18264.3874 0.0000 0.0000 34433.0251 -155581.5528 298.6211 -190014.5779 -155487.9690 298.3803 -29.1180 5.3490 562532.9080 -0.7126 -0.6403 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2895000 WRITING COORDINATES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2895000 -21.7638 -182.346 66.5825 -182.347 -66.4055 -32.1426 66.5838 -32.1418 -293.037 GPRESSURE: 2895000 -27.8083 -29.2546 -18.6845 -210.404 -31.8511 5.98552 40.9472 4.65313 -228.655 PRESSAVG: 2895000 11.5477 1.62659 -10.0206 1.62661 -3.9443 4.23874 -10.0206 4.23874 -23.8659 GPRESSAVG: 2895000 11.832 2.05049 -10.2034 1.39503 -4.11824 3.55564 -9.53547 4.47027 -23.884 TIMING: 2895000 CPU: 7900.34, 0.00259139/step Wall: 7900.34, 0.00259139/step, 1.51524 hours remaining, 209.312500 MB of memory in use. ENERGY: 2895000 590.1373 1743.4609 1738.3489 111.1191 -212384.5803 18187.4210 0.0000 0.0000 34578.9183 -155435.1748 299.8863 -190014.0931 -155334.0402 298.6211 -127.0688 -96.1047 561592.2148 -5.4208 -5.3901 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2895000 WRITING VELOCITIES TO RESTART FILE AT STEP 2895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2896000 -167.487 -29.0159 41.0218 -29.0149 -163.266 -75.9306 41.0215 -75.932 -203.218 GPRESSURE: 2896000 -116.5 -52.7138 -35.9761 31.9689 -146.615 -142.352 78.9628 -79.9947 -166.822 PRESSAVG: 2896000 29.3304 -6.92681 -26.1905 -6.92679 -42.2401 -8.60769 -26.1905 -8.60762 7.33494 GPRESSAVG: 2896000 29.4385 -6.93889 -26.1904 -6.67056 -42.2929 -8.59602 -26.0121 -8.50256 7.31519 TIMING: 2896000 CPU: 7902.9, 0.00256711/step Wall: 7902.9, 0.00256711/step, 1.50033 hours remaining, 209.312500 MB of memory in use. ENERGY: 2896000 595.8530 1742.9000 1744.3489 105.3860 -211994.3982 17989.8283 0.0000 0.0000 34623.4125 -155192.6695 300.2722 -189816.0819 -155092.1859 298.8965 -177.9904 -143.3125 561686.5805 -1.8583 -1.8464 LDB: ============= START OF LOAD BALANCING ============== 7906.93 LDB: ============== END OF LOAD BALANCING =============== 7906.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7906.93 LDB: ============= START OF LOAD BALANCING ============== 7907.19 LDB: Largest compute 5842 load 0.022367 is 18.8% of average load 0.119031 LDB: Average compute 0.001352 is 1.1% of average load 0.119031 LDB: TIME 7907.19 LOAD: AVG 0.119031 MAX 0.162571 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.629 MB LDB: TIME 7907.19 LOAD: AVG 0.119031 MAX 0.162571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 7907.19 LOAD: AVG 0.119031 MAX 0.162571 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7907.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7907.2 PRESSURE: 2897000 45.6004 -214.792 22.73 -214.793 -55.7258 129.194 22.7298 129.193 -199.334 GPRESSURE: 2897000 128.01 -201.979 23.4351 -165.895 -45.6339 205.178 55.0611 113.42 -179.807 PRESSAVG: 2897000 -5.24233 34.1037 25.9124 34.1037 34.6996 -27.1002 25.9124 -27.1003 -17.412 GPRESSAVG: 2897000 -4.92777 34.1136 26.2277 34.2285 34.2579 -27.1293 25.7467 -27.144 -17.3406 TIMING: 2897000 CPU: 7905.48, 0.00257967/step Wall: 7905.48, 0.00257967/step, 1.50696 hours remaining, 208.875000 MB of memory in use. ENERGY: 2897000 618.2986 1790.9376 1723.3526 99.5909 -212192.9804 18206.0569 0.0000 0.0000 34344.2163 -155410.5274 297.8509 -189754.7437 -155318.8994 299.1435 -69.8199 -32.4770 560449.0817 4.0151 3.9965 PRESSURE: 2898000 73.9508 5.33689 78.3509 5.3375 -13.0829 33.7232 78.3508 33.7236 -117.845 GPRESSURE: 2898000 123.601 99.6307 107.258 -39.3093 -0.431563 -32.1447 1.64938 71.0245 -84.4371 PRESSAVG: 2898000 -6.6828 13.6935 25.6126 13.6935 -16.3874 -33.4392 25.6126 -33.4393 35.8585 GPRESSAVG: 2898000 -6.94872 14.0048 25.6749 13.5965 -16.1242 -33.0901 25.2302 -33.7653 35.7048 TIMING: 2898000 CPU: 7908.06, 0.00257588/step Wall: 7908.06, 0.00257588/step, 1.50403 hours remaining, 209.078125 MB of memory in use. ENERGY: 2898000 653.3625 1759.1513 1745.6529 91.2660 -212380.0028 18244.0028 0.0000 0.0000 34661.7565 -155224.8109 300.6047 -189886.5673 -155133.7299 299.8401 -18.9924 12.9109 561857.0002 4.2628 4.2106 PRESSURE: 2899000 -133.045 -23.6105 118.472 -23.6111 -237.185 -91.0799 118.472 -91.08 -378.951 GPRESSURE: 2899000 -72.0339 -83.6115 89.1125 19.3758 -229.989 -92.0632 65.0361 -144.899 -362.1 PRESSAVG: 2899000 -33.2885 -24.7071 -5.35798 -24.7071 -4.19069 -16.9722 -5.35798 -16.9722 29.841 GPRESSAVG: 2899000 -33.1475 -25.1072 -5.66522 -24.8984 -4.35602 -16.9187 -5.14852 -16.9111 29.7465 TIMING: 2899000 CPU: 7910.62, 0.00256322/step Wall: 7910.62, 0.00256322/step, 1.49592 hours remaining, 209.078125 MB of memory in use. ENERGY: 2899000 599.0165 1799.1565 1735.8882 99.8808 -211786.7478 17990.8032 0.0000 0.0000 34455.4944 -155106.5082 298.8159 -189562.0026 -155008.2298 299.5989 -249.7268 -221.3741 565304.0617 -2.5461 -2.5857 PRESSURE: 2900000 -64.8495 38.102 59.856 38.102 -42.6162 5.27775 59.8558 5.27742 103.299 GPRESSURE: 2900000 18.0405 39.4428 82.1996 22.4061 -34.9915 81.5174 87.4659 -27.5595 112.511 PRESSAVG: 2900000 2.5197 -1.45772 17.3114 -1.45776 9.58821 -11.9893 17.3114 -11.9893 -35.6884 GPRESSAVG: 2900000 2.58148 -1.24854 17.3799 -0.844295 9.41877 -12.5614 17.1931 -11.6816 -35.5814 TIMING: 2900000 CPU: 7913.19, 0.00256589/step Wall: 7913.19, 0.00256589/step, 1.49677 hours remaining, 209.078125 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: 2900000 621.6970 1762.6635 1743.9294 96.7388 -212586.9569 18346.2602 0.0000 0.0000 34670.2669 -155345.4011 300.6785 -190015.6680 -155261.0172 299.1621 -1.3888 31.8533 562848.3208 -7.8602 -7.8604 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 ============== 7917.27 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7917.27 LDB: =============== DONE WITH MIGRATION ================ 7917.27 LDB: ============= START OF LOAD BALANCING ============== 7917.52 LDB: Largest compute 5842 load 0.023525 is 19.8% of average load 0.119075 LDB: Average compute 0.001354 is 1.1% of average load 0.119075 LDB: TIME 7917.53 LOAD: AVG 0.119075 MAX 0.159459 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 7917.53 LOAD: AVG 0.119075 MAX 0.159459 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: TIME 7917.53 LOAD: AVG 0.119075 MAX 0.159459 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: ============== END OF LOAD BALANCING =============== 7917.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7917.53 PRESSURE: 2901000 17.3184 88.9614 -92.449 88.9621 -59.9037 36.7499 -92.4472 36.7499 -1.9838 GPRESSURE: 2901000 55.3535 -8.1926 -172.482 141.183 -44.6268 86.9828 -79.3341 167.314 35.3484 PRESSAVG: 2901000 -20.7668 -24.827 -13.7388 -24.827 -6.77281 -8.01041 -13.7388 -8.01051 11.428 GPRESSAVG: 2901000 -21.028 -25.1464 -14.1657 -25.0177 -6.53976 -7.66544 -13.9686 -8.33993 11.2757 TIMING: 2901000 CPU: 7915.82, 0.00263273/step Wall: 7915.82, 0.00263273/step, 1.53503 hours remaining, 210.277344 MB of memory in use. ENERGY: 2901000 606.5533 1779.8742 1729.4430 109.4928 -212181.5010 18186.0330 0.0000 0.0000 34511.2672 -155258.8375 299.2996 -189770.1048 -155172.4265 299.1724 -14.8563 15.3584 562103.0094 -5.3705 -5.4307 PRESSURE: 2902000 -235.199 30.6439 -136.471 30.6448 -406.692 -70.4786 -136.47 -70.4793 -247.403 GPRESSURE: 2902000 -187.866 -63.0312 -119.489 102.634 -367.136 -116.267 -111.878 63.9995 -225.899 PRESSAVG: 2902000 -34.0105 -9.13048 8.12304 -9.13049 9.31735 -1.51275 8.12302 -1.51272 22.9215 GPRESSAVG: 2902000 -34.057 -8.92737 8.39758 -9.41619 9.40419 -2.27415 7.81145 -0.977826 23.1197 TIMING: 2902000 CPU: 7918.39, 0.00256629/step Wall: 7918.39, 0.00256629/step, 1.49558 hours remaining, 210.421875 MB of memory in use. ENERGY: 2902000 623.0597 1771.5753 1742.5430 101.4039 -211840.6255 17696.1934 0.0000 0.0000 34680.2698 -155225.5806 300.7653 -189905.8503 -155128.9773 299.2055 -296.4315 -260.3002 562351.4788 -0.5905 -0.5110 PRESSURE: 2903000 -55.0608 149.313 -81.8571 149.314 42.3543 171.041 -81.8576 171.04 -183.342 GPRESSURE: 2903000 16.4874 194.364 -59.5492 83.4358 73.2665 139.144 -121.284 272.097 -186.917 PRESSAVG: 2903000 -13.0689 -0.384991 -22.6746 -0.384976 -18.1437 -8.29655 -22.6746 -8.29655 53.3499 GPRESSAVG: 2903000 -13.2038 -0.522936 -22.9441 -0.374039 -18.0841 -7.86682 -22.1657 -8.51483 53.2903 TIMING: 2903000 CPU: 7920.95, 0.00256372/step Wall: 7920.95, 0.00256372/step, 1.49337 hours remaining, 210.421875 MB of memory in use. ENERGY: 2903000 590.4609 1721.5082 1762.0909 114.2353 -211408.7068 17846.8023 0.0000 0.0000 34403.6195 -154969.9897 298.3660 -189373.6093 -154877.8467 300.2746 -65.3494 -32.3878 561390.4382 7.3791 7.3341 PRESSURE: 2904000 -14.6765 13.6246 -19.5875 13.6242 278.828 29.0095 -19.589 29.0109 -147.382 GPRESSURE: 2904000 -7.20577 -49.5139 -45.9191 29.4524 325.614 -6.29957 32.3468 19.5691 -118.794 PRESSAVG: 2904000 0.0249861 6.31056 -12.9867 6.31054 32.4451 28.5292 -12.9867 28.5292 -28.5807 GPRESSAVG: 2904000 0.182646 6.18187 -12.605 6.18403 32.3894 28.194 -13.4854 28.5157 -28.704 TIMING: 2904000 CPU: 7923.52, 0.00257353/step Wall: 7923.52, 0.00257353/step, 1.49837 hours remaining, 210.421875 MB of memory in use. ENERGY: 2904000 638.1134 1834.3421 1719.4778 98.1516 -212408.4203 18232.2451 0.0000 0.0000 34487.2023 -155398.8880 299.0909 -189886.0903 -155314.3706 299.7802 38.9230 66.5380 561466.3052 1.2965 1.2894 LDB: ============= START OF LOAD BALANCING ============== 7927.55 LDB: ============== END OF LOAD BALANCING =============== 7927.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7927.55 LDB: ============= START OF LOAD BALANCING ============== 7927.81 LDB: Largest compute 5842 load 0.022807 is 19.1% of average load 0.119154 LDB: Average compute 0.001350 is 1.1% of average load 0.119154 LDB: TIME 7927.81 LOAD: AVG 0.119154 MAX 0.163618 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 7927.81 LOAD: AVG 0.119154 MAX 0.163618 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: TIME 7927.81 LOAD: AVG 0.119154 MAX 0.163618 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7927.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7927.82 PRESSURE: 2905000 208.728 77.4438 -111.135 77.4431 36.6473 179.025 -111.135 179.024 -31.3284 GPRESSURE: 2905000 183.869 114.657 -48.4823 125.632 88.3764 257.86 -115.807 185.031 48.6935 PRESSAVG: 2905000 0.198599 27.1726 -42.1531 27.1726 9.52006 35.9734 -42.1532 35.9734 4.38535 GPRESSAVG: 2905000 0.376986 27.8404 -42.8264 27.036 9.47057 36.3578 -41.6473 36.0214 4.38269 TIMING: 2905000 CPU: 7926.11, 0.00258241/step Wall: 7926.11, 0.00258241/step, 1.50282 hours remaining, 208.363281 MB of memory in use. ENERGY: 2905000 681.0640 1744.1522 1745.0654 111.3049 -212215.0924 18257.4928 0.0000 0.0000 34492.1019 -155183.9113 299.1334 -189676.0131 -155098.5520 299.4838 71.3489 106.9797 560800.5856 4.7013 4.7434 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2905000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2905000 WRITING COORDINATES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 2905000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2906000 -159.776 15.6091 58.7333 15.6091 -88.7215 212.787 58.7339 212.787 -166.81 GPRESSURE: 2906000 -88.7329 -95.5583 140.724 159.532 -104.275 147.905 13.9649 223.381 -119.648 PRESSAVG: 2906000 2.16248 -11.1428 -7.42123 -11.1428 22.8528 -17.5146 -7.4212 -17.5146 -10.8128 GPRESSAVG: 2906000 2.29713 -11.4798 -6.51029 -10.7763 22.6407 -17.9742 -7.59471 -17.4394 -10.8844 TIMING: 2906000 CPU: 7928.7, 0.00259062/step Wall: 7928.7, 0.00259062/step, 1.50688 hours remaining, 208.363281 MB of memory in use. ENERGY: 2906000 616.7655 1775.1007 1727.6780 107.8177 -212330.3567 18157.2596 0.0000 0.0000 34732.9134 -155212.8218 301.2218 -189945.7352 -155116.6580 299.5176 -138.4359 -104.2186 561318.1215 4.7342 4.6845 PRESSURE: 2907000 133.527 150.901 49.9845 150.9 98.3788 66.6604 49.9849 66.66 105.933 GPRESSURE: 2907000 154.035 34.0753 -40.8183 168.551 173.468 19.6333 150.953 13.5938 115.643 PRESSAVG: 2907000 -24.6689 -7.05744 1.76992 -7.05743 34.2957 9.42832 1.7699 9.42832 -12.4026 GPRESSAVG: 2907000 -24.8499 -7.03244 1.11802 -7.08393 34.4074 9.93283 1.87319 9.27887 -12.4447 TIMING: 2907000 CPU: 7931.25, 0.00255807/step Wall: 7931.25, 0.00255807/step, 1.48723 hours remaining, 208.363281 MB of memory in use. ENERGY: 2907000 605.9758 1816.5717 1712.5405 110.5920 -212285.1193 18259.9989 0.0000 0.0000 34683.9501 -155095.4903 300.7972 -189779.4404 -155000.7548 299.7042 112.6129 147.7155 559642.0702 -0.9253 -0.9624 PRESSURE: 2908000 -154.242 -47.9822 -4.97838 -47.9831 -245.957 4.65909 -4.97814 4.6575 -276.645 GPRESSURE: 2908000 -115.042 -4.52782 -64.5028 -13.3911 -209.004 75.8322 48.5801 -33.9201 -258.393 PRESSAVG: 2908000 -18.9105 33.0998 5.23886 33.0999 38.2633 -13.2552 5.23887 -13.2552 -18.379 GPRESSAVG: 2908000 -18.7468 33.1818 5.29371 32.8129 38.2499 -13.5116 5.15609 -13.2808 -18.6056 TIMING: 2908000 CPU: 7933.83, 0.00257511/step Wall: 7933.83, 0.00257511/step, 1.49643 hours remaining, 208.363281 MB of memory in use. ENERGY: 2908000 625.9081 1754.6989 1733.4260 91.2641 -212294.6291 18015.0392 0.0000 0.0000 34631.8691 -155442.4236 300.3455 -190074.2928 -155347.4894 299.6701 -225.6147 -194.1466 562520.1355 0.3246 0.2992 LDB: ============= START OF LOAD BALANCING ============== 7937.86 LDB: ============== END OF LOAD BALANCING =============== 7937.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7937.86 LDB: ============= START OF LOAD BALANCING ============== 7938.12 LDB: Largest compute 5842 load 0.023135 is 19.4% of average load 0.119123 LDB: Average compute 0.001350 is 1.1% of average load 0.119123 LDB: TIME 7938.12 LOAD: AVG 0.119123 MAX 0.163214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.156 MB LDB: TIME 7938.12 LOAD: AVG 0.119123 MAX 0.163214 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.297 MB LDB: TIME 7938.12 LOAD: AVG 0.119123 MAX 0.163214 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7938.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7938.13 PRESSURE: 2909000 -341.08 -141.692 -39.9674 -141.691 6.24365 45.5018 -39.9687 45.5025 152.747 GPRESSURE: 2909000 -309.835 -84.4404 -108.177 -120.681 64.4357 94.7002 -85.1576 7.98336 156.121 PRESSAVG: 2909000 -15.1938 13.341 15.9001 13.3411 -2.36007 -5.74631 15.9001 -5.7463 27.8867 GPRESSAVG: 2909000 -15.1289 13.4689 15.3905 13.1764 -2.1062 -5.00513 16.3232 -5.99034 27.9194 TIMING: 2909000 CPU: 7936.41, 0.00258419/step Wall: 7936.41, 0.00258419/step, 1.50098 hours remaining, 208.417969 MB of memory in use. ENERGY: 2909000 598.3753 1791.4178 1734.0113 89.7112 -212562.5099 18248.9318 0.0000 0.0000 34836.4130 -155263.6495 302.1194 -190100.0625 -155167.8685 299.6095 -60.6965 -29.7592 561935.2936 3.4443 3.5614 PRESSURE: 2910000 33.745 -47.5493 133.027 -47.5488 24.6416 -35.8259 133.026 -35.8253 -62.0437 GPRESSURE: 2910000 93.6773 -31.4733 141.917 9.03695 82.1847 -60.8539 108.21 -0.553132 -76.2602 PRESSAVG: 2910000 23.6247 14.0048 -13.129 14.0048 7.06316 -22.0437 -13.1289 -22.0437 -30.2174 GPRESSAVG: 2910000 23.5257 13.282 -12.8083 14.5488 6.94397 -22.197 -13.1948 -22.1862 -30.2249 TIMING: 2910000 CPU: 7938.99, 0.00257931/step Wall: 7938.99, 0.00257931/step, 1.49744 hours remaining, 208.621094 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: 2910000 618.2670 1799.6897 1763.0211 107.7000 -211710.3968 18011.0156 0.0000 0.0000 34414.7801 -154995.9233 298.4628 -189410.7034 -154907.2025 300.6791 -1.2190 33.2006 562143.1087 0.1568 0.0816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2910000 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: 2911000 -115.13 -47.3381 -49.421 -47.3386 53.0692 -120.466 -49.4213 -120.467 58.1237 GPRESSURE: 2911000 -60.8115 31.2916 -68.9625 -29.076 96.7372 -118.478 -70.7316 -11.7106 47.4412 PRESSAVG: 2911000 -13.1803 -0.0205242 22.4552 -0.020502 -8.43844 -5.23608 22.4553 -5.23609 28.4654 GPRESSAVG: 2911000 -12.7453 0.124225 22.5508 -0.383754 -8.37452 -5.54862 22.5942 -4.60133 28.3864 TIMING: 2911000 CPU: 7941.59, 0.00259519/step Wall: 7941.59, 0.00259519/step, 1.50593 hours remaining, 208.746094 MB of memory in use. ENERGY: 2911000 594.4468 1778.2046 1729.2202 108.8077 -212198.8119 18294.9573 0.0000 0.0000 34689.3681 -155003.8073 300.8442 -189693.1754 -154911.1865 299.9903 -1.3125 27.7890 561843.1930 2.2822 2.4222 PRESSURE: 2912000 220.863 108.811 -116.233 108.811 -54.5839 157.389 -116.233 157.389 -24.3378 GPRESSURE: 2912000 235.162 98.5744 -47.1661 101.206 -7.86426 168.104 -37.4734 73.2832 16.4751 PRESSAVG: 2912000 -57.5045 -30.946 10.4375 -30.946 15.3575 -3.84046 10.4374 -3.84047 31.7984 GPRESSAVG: 2912000 -57.6262 -30.9557 10.2378 -30.8123 15.2946 -3.83865 10.5186 -3.94028 32.0741 TIMING: 2912000 CPU: 7944.16, 0.00257342/step Wall: 7944.16, 0.00257342/step, 1.49258 hours remaining, 208.746094 MB of memory in use. ENERGY: 2912000 629.4918 1786.3577 1740.8103 98.5103 -212284.6895 18334.2043 0.0000 0.0000 34632.3569 -155062.9581 300.3498 -189695.3150 -154965.4284 300.3094 47.3139 81.2577 561966.0851 -3.4495 -3.4192 LDB: ============= START OF LOAD BALANCING ============== 7948.19 LDB: ============== END OF LOAD BALANCING =============== 7948.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7948.19 LDB: ============= START OF LOAD BALANCING ============== 7948.45 LDB: Largest compute 5842 load 0.023529 is 19.8% of average load 0.119054 LDB: Average compute 0.001352 is 1.1% of average load 0.119054 LDB: TIME 7948.45 LOAD: AVG 0.119054 MAX 0.164039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 7948.45 LOAD: AVG 0.119054 MAX 0.164039 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 7948.45 LOAD: AVG 0.119054 MAX 0.164039 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: ============== END OF LOAD BALANCING =============== 7948.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7948.46 PRESSURE: 2913000 -17.987 35.4935 -15.9051 35.4935 -61.0025 46.5329 -15.9051 46.5328 -99.001 GPRESSURE: 2913000 3.34655 -0.412614 -155.479 -33.8112 -64.9627 72.6465 57.8984 102.705 -14.2021 PRESSAVG: 2913000 13.4455 -4.10721 22.727 -4.1072 -19.4311 8.42493 22.727 8.42498 11.2737 GPRESSAVG: 2913000 13.3614 -4.4477 23.1728 -4.36489 -19.1995 8.52183 22.2486 8.38282 11.1802 TIMING: 2913000 CPU: 7946.74, 0.00258218/step Wall: 7946.74, 0.00258218/step, 1.49695 hours remaining, 211.636719 MB of memory in use. ENERGY: 2913000 603.3249 1806.2971 1752.5211 107.2007 -212699.9100 18353.1427 0.0000 0.0000 34766.1785 -155311.2450 301.5103 -190077.4235 -155218.2762 299.1644 -59.3302 -25.2728 561752.0085 1.7627 1.7807 PRESSURE: 2914000 120.839 -103.808 -221.455 -103.808 286.472 -180.609 -221.455 -180.61 -51.7338 GPRESSURE: 2914000 131.273 -74.9477 -189.077 -94.4746 313.482 -199.94 -251.396 -106.988 7.56808 PRESSAVG: 2914000 2.26044 -16.9543 19.9433 -16.9542 15.5957 10.2057 19.9433 10.2057 -23.3981 GPRESSAVG: 2914000 2.39996 -16.5916 19.5043 -16.7259 15.3056 10.2159 20.283 10.4675 -23.3718 TIMING: 2914000 CPU: 7949.32, 0.00257711/step Wall: 7949.32, 0.00257711/step, 1.49329 hours remaining, 211.839844 MB of memory in use. ENERGY: 2914000 583.1656 1811.8749 1739.4261 98.5551 -213077.0306 18465.9037 0.0000 0.0000 34803.4086 -155574.6966 301.8332 -190378.1052 -155478.4056 298.9374 118.5256 150.7742 560694.9266 -1.8473 -1.8887 PRESSURE: 2915000 70.3672 163.771 82.6961 163.771 39.3116 -90.6918 82.6961 -90.6918 -29.1478 GPRESSURE: 2915000 99.4552 232.235 192.469 132.8 97.8115 -68.5121 4.02319 -46.0067 -32.2305 PRESSAVG: 2915000 -9.41969 28.695 -2.00374 28.6951 14.3363 11.0141 -2.00376 11.0141 2.37258 GPRESSAVG: 2915000 -9.22994 28.314 -1.77308 28.2527 14.4242 10.8674 -2.34022 10.7633 2.57042 TIMING: 2915000 CPU: 7951.9, 0.0025777/step Wall: 7951.9, 0.0025777/step, 1.49292 hours remaining, 211.839844 MB of memory in use. ENERGY: 2915000 581.8100 1791.0499 1749.1369 91.2785 -212417.7627 18139.9984 0.0000 0.0000 34614.4882 -155450.0008 300.1948 -190064.4890 -155350.6635 298.6781 26.8436 55.0121 560147.8690 2.4297 2.5882 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 -252.672 -108.387 37.8334 -108.388 -93.1719 128.039 37.8337 128.038 -71.0283 GPRESSURE: 2916000 -166.483 -105.262 -10.0511 -70.9223 -108.559 192.195 70.9089 99.97 -49.0214 PRESSAVG: 2916000 -17.3765 -2.07518 -12.7201 -2.0752 12.3349 -8.19675 -12.7201 -8.1968 18.5327 GPRESSAVG: 2916000 -17.445 -1.76925 -12.5359 -1.707 12.4396 -8.07105 -12.9368 -8.27512 18.4446 TIMING: 2916000 CPU: 7954.61, 0.00270894/step Wall: 7954.61, 0.00270894/step, 1.56818 hours remaining, 211.964844 MB of memory in use. ENERGY: 2916000 592.1566 1732.0347 1759.1502 102.2830 -212326.5980 18084.9340 0.0000 0.0000 34302.7073 -155753.3322 297.4909 -190056.0395 -155659.1737 298.5616 -138.9574 -108.0213 561405.1088 4.4970 4.4797 LDB: ============= START OF LOAD BALANCING ============== 7958.64 LDB: ============== END OF LOAD BALANCING =============== 7958.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7958.64 LDB: ============= START OF LOAD BALANCING ============== 7958.9 LDB: Largest compute 5842 load 0.022791 is 19.1% of average load 0.119086 LDB: Average compute 0.001351 is 1.1% of average load 0.119086 LDB: TIME 7958.9 LOAD: AVG 0.119086 MAX 0.163664 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.461 MB LDB: TIME 7958.9 LOAD: AVG 0.119086 MAX 0.163664 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: TIME 7958.9 LOAD: AVG 0.119086 MAX 0.163664 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: ============== END OF LOAD BALANCING =============== 7958.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7958.91 PRESSURE: 2917000 -279.043 -40.5968 212.306 -40.5968 -239.191 120.898 212.306 120.898 -228.205 GPRESSURE: 2917000 -240.642 -25.7426 188.959 -22.861 -181.293 108.273 171.509 47.1607 -220.954 PRESSAVG: 2917000 -5.01865 -18.0161 -5.18143 -18.016 0.48056 27.4592 -5.18145 27.4593 0.356013 GPRESSAVG: 2917000 -5.30789 -17.9102 -4.80991 -17.9934 0.941035 27.3624 -5.16499 27.6924 0.282247 TIMING: 2917000 CPU: 7957.2, 0.00259431/step Wall: 7957.2, 0.00259431/step, 1.5011 hours remaining, 208.421875 MB of memory in use. ENERGY: 2917000 607.7989 1795.6273 1728.5942 97.3707 -212290.9850 18024.1106 0.0000 0.0000 34478.8360 -155558.6472 299.0183 -190037.4832 -155462.5527 298.6555 -248.8129 -214.2964 560760.8634 -1.3940 -1.3615 PRESSURE: 2918000 -52.4206 28.5713 -48.658 28.5719 -86.2377 -176.21 -48.658 -176.21 -122.809 GPRESSURE: 2918000 -32.152 -60.3898 -75.7372 75.7302 -68.9033 -66.8813 -26.9587 -238.571 -69.8733 PRESSAVG: 2918000 22.6902 4.21295 -14.9649 4.21293 -19.6686 -3.7374 -14.9649 -3.73742 -17.9032 GPRESSAVG: 2918000 22.7309 4.20834 -15.3858 4.56422 -20.1301 -3.47943 -14.6946 -4.37009 -17.5905 TIMING: 2918000 CPU: 7959.77, 0.00257299/step Wall: 7959.77, 0.00257299/step, 1.48805 hours remaining, 208.625000 MB of memory in use. ENERGY: 2918000 622.2294 1812.5622 1746.5371 110.3665 -212130.2697 18262.0556 0.0000 0.0000 34529.6486 -155046.8703 299.4590 -189576.5189 -154957.8060 299.5491 -87.1558 -56.9762 563407.0324 -4.9605 -4.9966 PRESSURE: 2919000 137.266 -36.1716 10.154 -36.1723 10.6482 -101.703 10.1522 -101.704 74.9024 GPRESSURE: 2919000 164.979 13.7625 78.0738 -21.3966 44.7862 -50.8888 -25.1871 -132.957 117.26 PRESSAVG: 2919000 13.8106 3.25018 -5.65921 3.25016 16.5771 1.27988 -5.65921 1.27988 -1.23314 GPRESSAVG: 2919000 13.5167 3.36212 -5.7373 2.68158 16.6084 1.56746 -5.61355 1.53138 -1.1977 TIMING: 2919000 CPU: 7962.35, 0.00257705/step Wall: 7962.35, 0.00257705/step, 1.48968 hours remaining, 208.625000 MB of memory in use. ENERGY: 2919000 585.7508 1789.3965 1732.6138 85.6263 -212645.7327 18352.9228 0.0000 0.0000 34566.2403 -155533.1821 299.7764 -190099.4224 -155437.1400 299.3440 74.2722 109.0085 561253.8546 9.7182 9.6425 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 PRESSURE: 2920000 -190.631 -249.669 14.3898 -249.668 -430.651 -292.579 14.3908 -292.581 -97.2088 GPRESSURE: 2920000 -203.755 -196.623 45.6798 -249.974 -339.452 -331.149 -19.6631 -228.533 -57.4638 PRESSAVG: 2920000 20.1226 6.49125 -22.6107 6.49121 14.0615 15.439 -22.6107 15.4389 -27.472 GPRESSAVG: 2920000 20.32 6.23829 -22.5637 6.65943 14.1316 14.9427 -22.5385 15.5673 -27.7667 TIMING: 2920000 CPU: 7964.95, 0.00259436/step Wall: 7964.95, 0.00259436/step, 1.49896 hours remaining, 208.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2920000 599.7922 1728.7072 1719.0056 102.3887 -212129.5966 17944.3129 0.0000 0.0000 34433.1912 -155602.1988 298.6225 -190035.3900 -155507.7539 298.5078 -239.4970 -200.2238 561991.5123 2.2374 2.2283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2920000 LDB: ============= START OF LOAD BALANCING ============== 7968.98 LDB: ============== END OF LOAD BALANCING =============== 7968.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7968.98 LDB: ============= START OF LOAD BALANCING ============== 7969.23 LDB: Largest compute 5842 load 0.023183 is 19.5% of average load 0.119035 LDB: Average compute 0.001349 is 1.1% of average load 0.119035 LDB: TIME 7969.24 LOAD: AVG 0.119035 MAX 0.162188 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.156 MB LDB: TIME 7969.24 LOAD: AVG 0.119035 MAX 0.162188 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.359 MB LDB: TIME 7969.24 LOAD: AVG 0.119035 MAX 0.162188 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.359 MB LDB: ============== END OF LOAD BALANCING =============== 7969.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7969.25 PRESSURE: 2921000 -181.999 42.4884 -103.41 42.4884 -87.5173 72.3575 -103.409 72.3583 -13.2205 GPRESSURE: 2921000 -158.873 22.9976 -92.7617 150.893 -65.2273 84.7921 -110.336 57.1551 28.5247 PRESSAVG: 2921000 -44.2119 12.5452 -7.88587 12.5452 7.7904 -20.933 -7.88588 -20.933 22.5303 GPRESSAVG: 2921000 -44.2217 12.6417 -7.89706 12.8579 7.95683 -21.0913 -7.59402 -21.2668 22.4856 TIMING: 2921000 CPU: 7967.53, 0.00257968/step Wall: 7967.53, 0.00257968/step, 1.48977 hours remaining, 209.437500 MB of memory in use. ENERGY: 2921000 602.8779 1802.3711 1724.9056 99.5055 -212271.1513 18038.2996 0.0000 0.0000 34309.5904 -155693.6013 297.5506 -190003.1917 -155593.4034 298.4087 -94.2457 -65.1919 561954.4330 -4.6304 -4.5931 PRESSURE: 2922000 -42.7045 168.788 37.9071 168.787 -65.544 77.411 37.9077 77.4118 -87.274 GPRESSURE: 2922000 -0.823512 218.728 48.4627 96.0948 -8.3384 97.8301 8.95963 -2.53695 -76.7131 PRESSAVG: 2922000 -29.7008 2.2386 5.49675 2.23862 -5.57872 12.4582 5.49671 12.4582 50.7298 GPRESSAVG: 2922000 -29.6588 2.24556 5.45208 2.07926 -5.66911 12.5319 5.37002 12.9325 50.8162 TIMING: 2922000 CPU: 7970.09, 0.00256416/step Wall: 7970.09, 0.00256416/step, 1.48009 hours remaining, 209.445312 MB of memory in use. ENERGY: 2922000 588.4005 1797.1047 1759.6771 100.9013 -212033.7248 18038.6357 0.0000 0.0000 34566.2983 -155182.7072 299.7769 -189749.0055 -155091.5119 298.5545 -65.1742 -28.6250 562327.8443 5.1501 5.1628 PRESSURE: 2923000 175.148 174.251 123.448 174.251 154.466 -42.2103 123.448 -42.2116 75.8202 GPRESSURE: 2923000 228.539 111.587 137.153 136.25 175.011 -5.46437 113.079 -46.8837 101.434 PRESSAVG: 2923000 34.9341 -5.05747 19.6968 -5.05749 -33.2041 -22.7621 19.6968 -22.762 15.562 GPRESSAVG: 2923000 35.0692 -5.14984 19.766 -5.17405 -33.1073 -22.6706 19.9725 -22.2829 15.7325 TIMING: 2923000 CPU: 7972.65, 0.00256013/step Wall: 7972.65, 0.00256013/step, 1.47706 hours remaining, 209.445312 MB of memory in use. ENERGY: 2923000 582.5674 1772.0909 1756.0596 101.4235 -212456.5671 18381.3353 0.0000 0.0000 34438.7205 -155424.3697 298.6704 -189863.0902 -155327.5820 298.9686 135.1446 168.3278 560941.3424 5.7640 5.8982 PRESSURE: 2924000 -144.841 56.7445 28.2872 56.7438 -0.712709 -2.45395 28.2862 -2.45358 1.79649 GPRESSURE: 2924000 -151.218 40.8108 -26.5288 92.249 43.8684 3.04452 88.2185 -30.3145 64.5119 PRESSAVG: 2924000 -41.9248 -4.87608 -18.1984 -4.87607 -0.523309 -8.64514 -18.1984 -8.64512 27.655 GPRESSAVG: 2924000 -42.2447 -4.90967 -18.1238 -4.79063 -0.108394 -8.40257 -18.1865 -9.28517 27.4565 TIMING: 2924000 CPU: 7975.21, 0.00255685/step Wall: 7975.21, 0.00255685/step, 1.47445 hours remaining, 209.445312 MB of memory in use. ENERGY: 2924000 553.8455 1795.2591 1721.8263 92.0091 -211997.6561 18065.2951 0.0000 0.0000 34524.0061 -155245.4150 299.4101 -189769.4211 -155143.3043 298.8288 -47.9190 -14.2793 562330.0106 -4.9310 -4.9655 LDB: ============= START OF LOAD BALANCING ============== 7979.23 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 7979.23 LDB: =============== DONE WITH MIGRATION ================ 7979.23 LDB: ============= START OF LOAD BALANCING ============== 7979.49 LDB: Largest compute 5842 load 0.022881 is 19.2% of average load 0.119042 LDB: Average compute 0.001352 is 1.1% of average load 0.119042 LDB: TIME 7979.5 LOAD: AVG 0.119042 MAX 0.162067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 7979.5 LOAD: AVG 0.119042 MAX 0.162067 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 7979.5 LOAD: AVG 0.119042 MAX 0.162067 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 7979.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7979.5 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2925000 WRITING COORDINATES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2925000 -236.591 76.3292 33.5189 76.3293 -139.746 -56.4033 33.5177 -56.4033 -71.9963 GPRESSURE: 2925000 -149.089 92.2238 -14.6077 36.8921 -149.641 -48.7516 -87.9576 -26.8837 -58.8367 PRESSAVG: 2925000 -23.8027 7.42104 -18.2729 7.42108 27.0442 5.01417 -18.2729 5.01421 -1.66075 GPRESSAVG: 2925000 -23.1985 7.62594 -18.0048 7.5589 26.7424 4.502 -18.9565 5.37802 -1.9038 TIMING: 2925000 CPU: 7977.8, 0.00259307/step Wall: 7977.8, 0.00259307/step, 1.49462 hours remaining, 209.335938 MB of memory in use. ENERGY: 2925000 591.7034 1800.6767 1728.9610 97.1074 -211745.8225 18020.4797 0.0000 0.0000 34383.1877 -155123.7067 298.1888 -189506.8944 -155023.7519 299.0774 -149.4445 -119.1889 563748.8183 0.5269 0.5467 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2925000 WRITING VELOCITIES TO RESTART FILE AT STEP 2925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2926000 201.781 18.5419 -190.567 18.5409 -119.411 8.96102 -190.567 8.95901 196.469 GPRESSURE: 2926000 186.66 25.8927 -183.889 19.2905 -57.7189 -45.7412 -81.9459 -6.85109 251.148 PRESSAVG: 2926000 -2.33239 26.4383 5.43559 26.4383 42.2187 2.77986 5.43558 2.77988 -31.3288 GPRESSAVG: 2926000 -2.58858 26.1663 5.40275 26.2934 42.4239 3.15442 6.01791 3.03758 -31.1788 TIMING: 2926000 CPU: 7980.38, 0.00257763/step Wall: 7980.38, 0.00257763/step, 1.485 hours remaining, 209.335938 MB of memory in use. ENERGY: 2926000 594.9926 1799.2083 1756.5204 103.9301 -212178.0556 18405.2569 0.0000 0.0000 34584.0498 -154934.0976 299.9308 -189518.1473 -154837.6707 299.8963 92.9463 126.6964 562142.5476 2.8525 2.8855 PRESSURE: 2927000 79.8961 -102.971 96.7124 -102.973 130.13 106.68 96.7129 106.679 351.212 GPRESSURE: 2927000 164.483 -105.062 136.688 -54.8278 172.838 169.079 167.489 48.5137 332.27 PRESSAVG: 2927000 -25.19 3.29037 7.7277 3.29037 34.7474 -0.575529 7.72763 -0.575515 4.32308 GPRESSAVG: 2927000 -25.0993 3.33473 7.38189 3.82556 34.2544 -0.202526 7.36177 -1.05135 4.47475 TIMING: 2927000 CPU: 7982.94, 0.0025616/step Wall: 7982.94, 0.0025616/step, 1.47505 hours remaining, 209.335938 MB of memory in use. ENERGY: 2927000 629.0485 1767.6850 1743.1764 99.0462 -212182.7125 18426.7293 0.0000 0.0000 34557.9355 -154959.0916 299.7043 -189517.0271 -154879.3939 300.5597 187.0794 223.1970 561323.6019 4.6268 4.5433 PRESSURE: 2928000 -49.8023 -29.4966 85.6543 -29.4965 198.535 50.7601 85.6535 50.7588 -46.7357 GPRESSURE: 2928000 -14.325 -92.2017 123.181 58.9519 209.418 -37.8053 73.9979 132.532 -3.09087 PRESSAVG: 2928000 -13.2578 13.9544 6.6296 13.9545 -23.7993 -3.30157 6.62961 -3.30161 40.1292 GPRESSAVG: 2928000 -13.0623 14.1019 6.97855 13.6564 -23.5574 -3.46621 6.9291 -2.72218 39.8223 TIMING: 2928000 CPU: 7985.5, 0.00256518/step Wall: 7985.5, 0.00256518/step, 1.4764 hours remaining, 209.335938 MB of memory in use. ENERGY: 2928000 575.2044 1759.4786 1710.6829 105.6495 -211827.5864 18025.2945 0.0000 0.0000 34635.0411 -155016.2356 300.3730 -189651.2766 -154923.1486 299.9299 33.9989 64.0008 561055.9163 1.0240 1.0676 LDB: ============= START OF LOAD BALANCING ============== 7989.53 LDB: ============== END OF LOAD BALANCING =============== 7989.53 LDB: =============== DONE WITH MIGRATION ================ 7989.53 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 7989.79 LDB: Largest compute 5842 load 0.024085 is 20.2% of average load 0.119033 LDB: Average compute 0.001360 is 1.1% of average load 0.119033 LDB: TIME 7989.79 LOAD: AVG 0.119033 MAX 0.159897 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 7989.79 LOAD: AVG 0.119033 MAX 0.159897 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: TIME 7989.79 LOAD: AVG 0.119033 MAX 0.159897 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: ============== END OF LOAD BALANCING =============== 7989.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 7989.8 PRESSURE: 2929000 -157.814 -95.6545 -29.6432 -95.6546 -30.4326 -101.658 -29.6435 -101.66 -68.985 GPRESSURE: 2929000 -138.157 -144.976 -100.414 -3.65718 0.943519 -169.887 -21.3958 -50.8869 -6.82996 PRESSAVG: 2929000 -33.763 18.9923 1.81709 18.9923 5.21528 16.2036 1.81712 16.2035 19.122 GPRESSAVG: 2929000 -33.6455 18.7411 1.82332 18.9923 5.09907 16.1162 1.92306 15.9708 19.101 TIMING: 2929000 CPU: 7988.07, 0.00256951/step Wall: 7988.07, 0.00256951/step, 1.47818 hours remaining, 210.730469 MB of memory in use. ENERGY: 2929000 592.6568 1753.0969 1703.9049 93.9073 -211897.2240 18098.2168 0.0000 0.0000 34689.2372 -154966.2040 300.8431 -189655.4413 -154872.0729 299.7882 -85.7440 -48.0145 562821.2830 -3.1419 -3.1485 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2930000 WRITING COORDINATES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2930000 27.7649 -151.779 34.4902 -151.778 180.699 92.2462 34.4894 92.246 75.4096 GPRESSURE: 2930000 116.03 -171.1 20.7398 -108.749 182.205 129.086 112.468 80.6897 76.9154 PRESSAVG: 2930000 -21.692 14.7268 19.4572 14.7269 -0.222526 1.44335 19.4572 1.44331 -5.64466 GPRESSAVG: 2930000 -21.8196 14.4479 19.4367 14.6652 -0.451816 1.8669 19.0895 1.0351 -5.32897 TIMING: 2930000 CPU: 7990.85, 0.00277437/step Wall: 7990.85, 0.00277437/step, 1.59526 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: 2930000 633.8315 1804.8384 1727.0936 92.1270 -212508.2714 18473.4033 0.0000 0.0000 34529.2347 -155247.7429 299.4554 -189776.9776 -155165.3776 299.5120 94.6244 125.0504 561345.8421 -9.1864 -9.2001 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2930000 WRITING VELOCITIES TO RESTART FILE AT STEP 2930000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2931000 -121.44 -4.02362 68.9738 -4.02319 -155.292 -36.004 68.9739 -36.0032 -115.664 GPRESSURE: 2931000 -47.1412 -35.7055 101.633 -27.3777 -112.587 -148.48 92.8012 10.0419 -130.195 PRESSAVG: 2931000 -23.7957 -1.23749 9.60376 -1.23752 26.3886 17.666 9.60377 17.6661 -18.1333 GPRESSAVG: 2931000 -23.7257 -0.944783 9.70585 -1.50007 26.5149 17.2479 10.0731 18.3951 -18.2668 TIMING: 2931000 CPU: 7993.44, 0.00259036/step Wall: 7993.44, 0.00259036/step, 1.48874 hours remaining, 210.800781 MB of memory in use. ENERGY: 2931000 566.2269 1780.8380 1751.6096 104.3862 -211780.2587 17888.5340 0.0000 0.0000 34731.1931 -154957.4709 301.2069 -189688.6640 -154860.6802 300.0767 -130.7990 -96.6411 563314.1536 -5.1801 -5.1592 PRESSURE: 2932000 -126.7 -71.1969 86.5871 -71.1963 284.588 30.7364 86.5872 30.7357 -73.3146 GPRESSURE: 2932000 -108.333 8.05829 13.4484 -143.656 331.768 -22.3281 156.508 36.1049 -41.93 PRESSAVG: 2932000 -20.4217 -5.52466 8.85563 -5.52461 25.6595 -1.61475 8.85562 -1.61481 -3.54417 GPRESSAVG: 2932000 -20.7492 -5.33435 8.41247 -5.33414 25.6872 -1.67611 8.45327 -1.601 -3.37624 TIMING: 2932000 CPU: 7996.01, 0.00257032/step Wall: 7996.01, 0.00257032/step, 1.4765 hours remaining, 210.800781 MB of memory in use. ENERGY: 2932000 622.8196 1779.4547 1734.1927 91.1151 -212108.4648 18300.9011 0.0000 0.0000 34642.2342 -154937.7474 300.4354 -189579.9816 -154850.8383 299.8608 28.1913 60.5017 560446.9303 0.5645 0.5206 LDB: ============= START OF LOAD BALANCING ============== 8000.04 LDB: ============== END OF LOAD BALANCING =============== 8000.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8000.04 LDB: ============= START OF LOAD BALANCING ============== 8000.3 LDB: Largest compute 5842 load 0.022770 is 19.1% of average load 0.119066 LDB: Average compute 0.001351 is 1.1% of average load 0.119066 LDB: TIME 8000.3 LOAD: AVG 0.119066 MAX 0.163464 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.383 MB LDB: TIME 8000.3 LOAD: AVG 0.119066 MAX 0.163464 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.402 MB LDB: TIME 8000.3 LOAD: AVG 0.119066 MAX 0.163464 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8000.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8000.31 PRESSURE: 2933000 -152.5 -203.156 -247.547 -203.156 -102.945 45.9844 -247.546 45.9844 -165.403 GPRESSURE: 2933000 -111.959 -120.661 -292.213 -221.707 -75.321 74.2517 -283.205 79.2474 -128.684 PRESSAVG: 2933000 -22.3852 -13.8085 7.1642 -13.8086 32.9817 13.8097 7.1642 13.8097 3.22619 GPRESSAVG: 2933000 -22.2293 -13.47 6.98951 -13.8979 33.1614 14.0582 7.37332 13.9044 2.86289 TIMING: 2933000 CPU: 7998.6, 0.00259143/step Wall: 7998.6, 0.00259143/step, 1.48791 hours remaining, 210.089844 MB of memory in use. ENERGY: 2933000 603.6732 1793.4000 1731.2675 105.2059 -211742.5516 17863.7192 0.0000 0.0000 34697.7235 -154947.5623 300.9167 -189645.2859 -154852.8635 300.2402 -140.2828 -105.3211 562036.0330 4.6076 4.5983 PRESSURE: 2934000 -136.796 94.5405 -67.9038 94.5403 -28.2953 12.3014 -67.9031 12.3002 6.85607 GPRESSURE: 2934000 -110.546 95.4337 -4.09324 42.4477 -32.3599 -23.6237 -12.539 -4.33617 86.7964 PRESSAVG: 2934000 -6.55457 10.0221 -24.2299 10.022 2.96712 -8.17409 -24.2299 -8.17405 8.26866 GPRESSAVG: 2934000 -6.55025 9.49129 -24.1993 9.76855 2.74897 -8.49457 -23.9375 -8.2186 8.41064 TIMING: 2934000 CPU: 8001.18, 0.00257708/step Wall: 8001.18, 0.00257708/step, 1.47896 hours remaining, 210.089844 MB of memory in use. ENERGY: 2934000 620.1735 1786.0076 1767.0367 102.4512 -212417.3973 18449.8288 0.0000 0.0000 34466.1550 -155225.7444 298.9084 -189691.8994 -155139.5930 299.7594 -52.7449 -18.7032 563700.3761 1.5604 1.5365 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2935000 WRITING COORDINATES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2935000 -43.059 105.395 -7.99884 105.394 -180.694 -62.5761 -7.99968 -62.575 -30.5075 GPRESSURE: 2935000 -4.58375 44.8903 14.7693 162.357 -120.922 -66.2288 -70.4334 -114.985 -29.6589 PRESSAVG: 2935000 4.61045 -1.96934 4.34442 -1.96939 -16.7508 -5.21514 4.34443 -5.21514 -6.25736 GPRESSAVG: 2935000 4.36828 -1.44816 4.16107 -1.73991 -16.4964 -4.80529 4.14146 -5.53282 -6.17471 TIMING: 2935000 CPU: 8003.79, 0.00260832/step Wall: 8003.79, 0.00260832/step, 1.49616 hours remaining, 210.214844 MB of memory in use. ENERGY: 2935000 590.1903 1794.9781 1735.9085 97.6253 -212161.5187 18035.7007 0.0000 0.0000 34563.0114 -155344.1045 299.7484 -189907.1158 -155256.5813 299.5190 -84.7535 -51.7214 561509.1960 -6.1326 -6.1009 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2935000 WRITING VELOCITIES TO RESTART FILE AT STEP 2935000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2936000 -192.703 -99.804 46.771 -99.8039 104.933 2.03041 46.7698 2.03202 -180.594 GPRESSURE: 2936000 -120.382 -161.625 -11.5455 -99.163 109.864 31.1225 73.9631 -54.7542 -148.114 PRESSAVG: 2936000 7.6369 2.31664 -11.5572 2.31666 15.2526 26.7405 -11.5573 26.7406 -19.4382 GPRESSAVG: 2936000 7.66375 2.03551 -11.4908 2.31921 15.266 26.464 -11.2253 26.7746 -19.2951 TIMING: 2936000 CPU: 8006.37, 0.00258409/step Wall: 8006.37, 0.00258409/step, 1.48155 hours remaining, 210.214844 MB of memory in use. ENERGY: 2936000 601.3322 1709.7013 1713.3227 107.5146 -211958.5045 18109.1343 0.0000 0.0000 34509.8182 -155207.6811 299.2870 -189717.4993 -155108.5979 299.0024 -89.4548 -52.8776 563061.1037 1.1504 1.2115 LDB: ============= START OF LOAD BALANCING ============== 8010.4 LDB: ============== END OF LOAD BALANCING =============== 8010.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8010.4 LDB: ============= START OF LOAD BALANCING ============== 8010.66 LDB: Largest compute 5842 load 0.023711 is 19.9% of average load 0.119073 LDB: Average compute 0.001350 is 1.1% of average load 0.119073 LDB: TIME 8010.66 LOAD: AVG 0.119073 MAX 0.162144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 8010.66 LOAD: AVG 0.119073 MAX 0.162144 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.914 MB LDB: TIME 8010.66 LOAD: AVG 0.119073 MAX 0.162144 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.914 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8010.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8010.67 PRESSURE: 2937000 -190.934 -51.133 -233.977 -51.1327 -324.757 -57.5323 -233.977 -57.5341 -111.336 GPRESSURE: 2937000 -190.578 -181.83 -203.6 19.1341 -261.964 -57.7698 -166.173 45.8366 -63.4039 PRESSAVG: 2937000 -18.3559 -15.2372 9.93495 -15.2372 -9.66312 30.4063 9.93496 30.4063 31.1242 GPRESSAVG: 2937000 -17.6953 -15.1964 9.93413 -15.5725 -9.93812 30.4035 9.42136 30.6265 30.8729 TIMING: 2937000 CPU: 8008.95, 0.00257889/step Wall: 8008.95, 0.00257889/step, 1.47785 hours remaining, 211.449219 MB of memory in use. ENERGY: 2937000 584.1167 1793.3483 1724.0246 101.6808 -212042.9864 18029.0920 0.0000 0.0000 34208.8503 -155601.8738 296.6769 -189810.7241 -155507.2694 298.8419 -209.0090 -171.9817 563058.5582 1.0351 1.0798 PRESSURE: 2938000 119.978 136.898 -87.6131 136.897 180.207 -33.1331 -87.6127 -33.1341 109.074 GPRESSURE: 2938000 163.496 108.396 -104.922 178.722 207.252 50.573 -72.0474 -33.2836 147.802 PRESSAVG: 2938000 -10.5229 -17.8022 -23.599 -17.8022 23.5647 -30.7381 -23.599 -30.7381 10.2485 GPRESSAVG: 2938000 -10.8378 -17.9146 -23.6604 -17.5777 23.7097 -30.887 -23.087 -30.822 10.4716 TIMING: 2938000 CPU: 8011.52, 0.00256715/step Wall: 8011.52, 0.00256715/step, 1.4704 hours remaining, 211.449219 MB of memory in use. ENERGY: 2938000 588.2895 1830.3764 1742.4022 104.9885 -213100.7880 18682.7878 0.0000 0.0000 34438.2775 -155713.6661 298.6666 -190151.9436 -155628.0738 298.4566 136.4199 172.8496 560561.2850 7.7635 7.7812 PRESSURE: 2939000 -46.6797 57.8486 -217.664 57.8489 -7.19742 99.5174 -217.664 99.5167 -39.1166 GPRESSURE: 2939000 11.7664 132.605 -141.417 63.5176 10.1239 106.098 -265.005 93.5189 -22.6848 PRESSAVG: 2939000 11.6671 17.2683 -23.8326 17.2683 8.06927 -6.97621 -23.8326 -6.97625 -0.79481 GPRESSAVG: 2939000 11.6715 17.2086 -23.9512 17.5457 7.90894 -6.58159 -24.038 -7.28576 -0.712249 TIMING: 2939000 CPU: 8014.08, 0.00256524/step Wall: 8014.08, 0.00256524/step, 1.4686 hours remaining, 211.449219 MB of memory in use. ENERGY: 2939000 609.9451 1702.0441 1723.8015 93.7378 -212727.0921 18322.5189 0.0000 0.0000 34455.5003 -155819.5444 298.8160 -190275.0448 -155724.9913 297.8455 -30.9979 -0.2648 561747.2749 6.3138 6.2894 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2940000 WRITING COORDINATES TO RESTART FILE AT STEP 2940000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2940000 -123.573 -60.779 -143.174 -60.7791 -86.4808 98.6828 -143.174 98.6835 -164.247 GPRESSURE: 2940000 -107.207 33.3669 -212.902 -166.789 -66.1918 58.9548 -79.3525 78.8642 -109.961 PRESSAVG: 2940000 5.13358 16.5 -26.3758 16.5 -6.43204 16.8612 -26.3758 16.8612 3.64077 GPRESSAVG: 2940000 5.13327 16.3917 -26.3802 16.5558 -6.34297 16.5564 -25.8599 16.5834 3.71323 TIMING: 2940000 CPU: 8016.67, 0.00258872/step Wall: 8016.67, 0.00258872/step, 1.48132 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: 2940000 604.5803 1797.5517 1713.3192 107.9540 -212630.7203 18336.9751 0.0000 0.0000 34384.9652 -155685.3747 298.2043 -190070.3399 -155594.2896 297.5940 -124.7671 -94.4533 563394.0061 0.7808 0.8345 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 ============== 8020.87 LDB: ============== END OF LOAD BALANCING =============== 8020.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8020.87 LDB: ============= START OF LOAD BALANCING ============== 8021.13 LDB: Largest compute 5842 load 0.023055 is 19.4% of average load 0.119038 LDB: Average compute 0.001355 is 1.1% of average load 0.119038 LDB: TIME 8021.13 LOAD: AVG 0.119038 MAX 0.162702 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 8021.13 LOAD: AVG 0.119038 MAX 0.162702 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.949 MB LDB: TIME 8021.13 LOAD: AVG 0.119038 MAX 0.162702 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8021.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8021.14 PRESSURE: 2941000 -118.543 39.9153 -9.54008 39.9156 -57.794 77.2708 -9.5415 77.2711 105.065 GPRESSURE: 2941000 -83.1935 84.0952 8.95245 -39.7916 -56.2269 126.236 -47.1755 17.1524 170.922 PRESSAVG: 2941000 0.956808 -18.2168 3.04297 -18.2168 -12.6589 0.0179143 3.04296 0.0178829 2.96025 GPRESSAVG: 2941000 1.13775 -18.1952 3.33395 -18.4014 -12.3889 -0.107207 2.59833 0.652921 2.59667 TIMING: 2941000 CPU: 8019.42, 0.00274868/step Wall: 8019.42, 0.00274868/step, 1.57209 hours remaining, 209.257812 MB of memory in use. ENERGY: 2941000 603.9176 1797.4567 1727.7932 97.8365 -212183.9076 18142.1707 0.0000 0.0000 34484.8713 -155329.8616 299.0707 -189814.7329 -155239.9179 298.6243 -23.7574 10.5006 561311.7054 -2.9139 -2.8848 PRESSURE: 2942000 109.784 -14.5814 -29.9749 -14.5816 -68.325 -75.4277 -29.9738 -75.427 -225.201 GPRESSURE: 2942000 105.688 13.4816 -78.5105 -32.3942 -34.4949 -37.3626 4.26784 -80.4152 -168.191 PRESSAVG: 2942000 -5.37161 0.279455 4.00102 0.279476 -6.82811 -26.8429 4.00108 -26.8429 -3.29586 GPRESSAVG: 2942000 -5.54712 0.445574 4.11772 0.76137 -7.16648 -26.7702 3.63076 -27.0967 -2.90821 TIMING: 2942000 CPU: 8021.99, 0.00256763/step Wall: 8021.99, 0.00256763/step, 1.46783 hours remaining, 209.257812 MB of memory in use. ENERGY: 2942000 597.8295 1783.7440 1729.6467 99.1830 -212289.2948 18291.8280 0.0000 0.0000 34342.0508 -155445.0128 297.8321 -189787.0636 -155350.5032 298.5113 -61.2473 -32.3329 563379.1942 -5.1652 -5.2073 PRESSURE: 2943000 171.21 -86.0243 16.8905 -86.0243 192.64 -19.642 16.8909 -19.6425 151.706 GPRESSURE: 2943000 170.169 -122.528 -17.126 -36.1409 265.033 -33.0437 57.4836 -92.8764 195.217 PRESSAVG: 2943000 -13.5089 11.1048 -29.5688 11.1048 -7.06906 -5.00897 -29.5689 -5.00894 26.0232 GPRESSAVG: 2943000 -13.357 10.9095 -29.5034 10.5894 -6.97065 -4.97857 -28.9435 -5.12884 25.7918 TIMING: 2943000 CPU: 8024.55, 0.00256448/step Wall: 8024.55, 0.00256448/step, 1.46532 hours remaining, 209.257812 MB of memory in use. ENERGY: 2943000 584.6231 1744.3461 1742.3353 92.6601 -212262.6916 18300.5693 0.0000 0.0000 34427.0747 -155371.0831 298.5694 -189798.1577 -155279.2761 299.4342 171.8520 210.1399 560363.4088 1.8151 1.8214 PRESSURE: 2944000 -209.514 -136.392 -85.1035 -136.392 75.388 89.8067 -85.1039 89.8079 -112.881 GPRESSURE: 2944000 -139.276 -33.8283 -161.68 -129.491 73.1267 111.982 -35.0307 61.3339 -85.7643 PRESSAVG: 2944000 22.0899 -7.08629 -9.85227 -7.08627 6.23177 -11.2108 -9.85226 -11.2109 -22.2137 GPRESSAVG: 2944000 21.9435 -6.58811 -10.049 -6.93626 6.44399 -11.1412 -10.4939 -11.3752 -22.3164 TIMING: 2944000 CPU: 8027.12, 0.00256802/step Wall: 8027.12, 0.00256802/step, 1.46663 hours remaining, 209.257812 MB of memory in use. ENERGY: 2944000 593.8101 1780.6235 1706.0846 96.2594 -212317.8817 18218.5259 0.0000 0.0000 34694.2240 -155228.3541 300.8863 -189922.5781 -155131.9987 299.5452 -82.3359 -50.6379 561804.0686 2.0360 2.0237 LDB: ============= START OF LOAD BALANCING ============== 8031.15 LDB: ============== END OF LOAD BALANCING =============== 8031.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8031.15 LDB: ============= START OF LOAD BALANCING ============== 8031.41 LDB: Largest compute 5842 load 0.023873 is 20.1% of average load 0.119031 LDB: Average compute 0.001356 is 1.1% of average load 0.119031 LDB: TIME 8031.41 LOAD: AVG 0.119031 MAX 0.16184 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.637 MB LDB: TIME 8031.41 LOAD: AVG 0.119031 MAX 0.16184 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: TIME 8031.41 LOAD: AVG 0.119031 MAX 0.16184 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: ============== END OF LOAD BALANCING =============== 8031.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8031.42 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 -294.17 -185.537 -63.5135 -185.537 563.904 195.038 -63.5127 195.037 82.7237 GPRESSURE: 2945000 -232.73 -236.7 -81.229 -157.294 539.979 151.034 -16.9589 194.403 137.613 PRESSAVG: 2945000 -9.69501 -17.6075 8.88521 -17.6075 15.1908 -0.388303 8.88522 -0.388242 12.8718 GPRESSAVG: 2945000 -9.78653 -17.5644 9.08952 -17.3044 15.2845 -0.926847 9.24409 0.271029 12.9086 TIMING: 2945000 CPU: 8030.06, 0.00294166/step Wall: 8030.06, 0.00294166/step, 1.6792 hours remaining, 209.953125 MB of memory in use. ENERGY: 2945000 637.8912 1774.9424 1733.1926 105.1249 -212529.5070 18446.2782 0.0000 0.0000 34505.4281 -155326.6496 299.2490 -189832.0777 -155230.5288 299.9869 117.4859 148.2872 559935.2679 6.1225 6.1355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2945000 PRESSURE: 2946000 -22.33 -41.091 -57.9462 -41.0919 75.5541 29.4669 -57.9479 29.466 -12.2894 GPRESSURE: 2946000 -11.73 -59.3122 -95.9833 -10.3402 64.2303 -81.0436 -55.4177 103.548 94.8003 PRESSAVG: 2946000 18.2994 -15.9297 14.4327 -15.9297 6.36193 -9.1566 14.4327 -9.15658 -17.7904 GPRESSAVG: 2946000 18.4705 -16.2611 14.5854 -16.1275 6.15423 -8.45032 14.2982 -9.47548 -17.6103 TIMING: 2946000 CPU: 8032.64, 0.00258197/step Wall: 8032.64, 0.00258197/step, 1.47316 hours remaining, 209.953125 MB of memory in use. ENERGY: 2946000 582.8307 1785.0825 1731.3573 101.8851 -212403.2850 18313.4931 0.0000 0.0000 34659.2523 -155229.3839 300.5830 -189888.6362 -155137.1683 299.7763 13.6449 49.1002 561511.5470 2.2903 2.3381 PRESSURE: 2947000 167.601 -78.8587 -8.37723 -78.8602 -357.974 -58.5221 -8.37666 -58.5219 -290.125 GPRESSURE: 2947000 205.022 -151.448 -17.8991 -37.2054 -343.385 34.6627 6.8139 -71.29 -251.268 PRESSAVG: 2947000 -8.4415 -14.4769 24.7264 -14.4768 -14.5206 5.45088 24.7264 5.45085 25.1313 GPRESSAVG: 2947000 -8.65398 -14.4675 24.5305 -14.4768 -14.4303 5.07792 25.4231 5.97872 25.0975 TIMING: 2947000 CPU: 8035.21, 0.00256321/step Wall: 8035.21, 0.00256321/step, 1.46174 hours remaining, 209.953125 MB of memory in use. ENERGY: 2947000 633.3142 1803.1473 1706.1316 95.5373 -212170.9416 18176.8034 0.0000 0.0000 34542.0537 -155213.9543 299.5666 -189756.0079 -155123.6799 299.2070 -160.1660 -129.8771 564034.5856 0.7231 0.6711 PRESSURE: 2948000 -9.50643 -101.636 -120.091 -101.637 -73.0572 26.9314 -120.093 26.9321 71.847 GPRESSURE: 2948000 35.0292 -73.7519 -103.058 -72.808 9.46449 0.89639 -92.1931 -24.3333 36.4823 PRESSAVG: 2948000 3.63872 23.952 -30.5762 23.9521 21.1607 -13.4965 -30.5762 -13.4965 -1.1117 GPRESSAVG: 2948000 3.78052 23.7106 -30.1896 24.2039 21.2545 -13.16 -30.967 -14.0599 -1.30952 TIMING: 2948000 CPU: 8037.77, 0.00256003/step Wall: 8037.77, 0.00256003/step, 1.45922 hours remaining, 209.953125 MB of memory in use. ENERGY: 2948000 606.0629 1792.9895 1752.9539 103.1327 -212723.8870 18439.3426 0.0000 0.0000 34371.7056 -155657.6997 298.0893 -190029.4053 -155567.0049 299.4308 -3.5722 26.9920 560792.0438 7.8959 7.9085 LDB: ============= START OF LOAD BALANCING ============== 8041.79 LDB: ============== END OF LOAD BALANCING =============== 8041.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8041.8 LDB: ============= START OF LOAD BALANCING ============== 8042.05 LDB: Largest compute 5842 load 0.023222 is 19.5% of average load 0.119050 LDB: Average compute 0.001362 is 1.1% of average load 0.119050 LDB: TIME 8042.06 LOAD: AVG 0.11905 MAX 0.160109 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.461 MB LDB: TIME 8042.06 LOAD: AVG 0.11905 MAX 0.160109 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.484 MB LDB: TIME 8042.06 LOAD: AVG 0.11905 MAX 0.160109 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8042.06 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8042.07 PRESSURE: 2949000 -162.475 140.619 19.2004 140.62 -123.51 -40.292 19.1998 -40.2924 -30.0588 GPRESSURE: 2949000 -172.778 222.988 19.4337 139.367 -69.1054 -82.0229 -51.4987 3.29191 23.8416 PRESSAVG: 2949000 -14.2802 -2.14315 -61.1795 -2.14313 1.18142 -9.92311 -61.1794 -9.92311 5.6537 GPRESSAVG: 2949000 -14.3218 -2.12543 -61.8553 -2.57159 0.963941 -10.2753 -61.3379 -10.1493 5.93522 TIMING: 2949000 CPU: 8040.36, 0.00259094/step Wall: 8040.36, 0.00259094/step, 1.47612 hours remaining, 208.082031 MB of memory in use. ENERGY: 2949000 584.8537 1757.0103 1743.3039 98.9395 -212282.3815 18168.8650 0.0000 0.0000 34373.4986 -155555.9105 298.1048 -189929.4091 -155457.3019 298.5862 -105.3481 -72.6806 562580.0459 -2.4817 -2.4742 PRESSURE: 2950000 41.9768 106.167 -40.8198 106.165 120.958 -55.7921 -40.8194 -55.7919 268.277 GPRESSURE: 2950000 28.5721 46.5585 -36.5332 135.637 177.657 -83.8799 -9.5006 -42.0209 322.868 PRESSAVG: 2950000 -32.2923 -9.72534 -20.0803 -9.72536 38.482 -30.122 -20.0803 -30.122 0.539362 GPRESSAVG: 2950000 -32.2969 -9.82076 -19.6873 -9.82914 38.8791 -29.6769 -19.9994 -29.9838 0.523168 TIMING: 2950000 CPU: 8042.93, 0.00257448/step Wall: 8042.93, 0.00257448/step, 1.46602 hours remaining, 208.082031 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: 2950000 570.7008 1757.3474 1727.5969 97.7929 -212998.2872 18730.9019 0.0000 0.0000 34558.6285 -155555.3188 299.7103 -190113.9473 -155459.6874 298.4423 143.7370 176.3659 561732.4048 2.2430 2.3684 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 259.139 -66.5761 -223.677 -66.5755 220.882 -35.6061 -223.679 -35.607 -7.91323 GPRESSURE: 2951000 266.015 -61.3842 -145.461 -73.0283 231.366 2.28326 -201.557 -88.5453 83.2598 PRESSAVG: 2951000 -27.5081 0.790954 -2.68371 0.790944 25.2301 -8.04269 -2.68371 -8.04272 -18.8337 GPRESSAVG: 2951000 -27.5266 0.692904 -2.23376 1.06337 24.737 -7.84421 -2.86628 -8.47436 -18.6582 TIMING: 2951000 CPU: 8045.54, 0.00261105/step Wall: 8045.54, 0.00261105/step, 1.48612 hours remaining, 208.082031 MB of memory in use. ENERGY: 2951000 592.0091 1818.8384 1732.8653 95.4116 -212692.2740 18644.1375 0.0000 0.0000 34615.9337 -155193.0784 300.2073 -189809.0121 -155096.5308 299.3409 157.3692 193.5468 560865.7828 -7.0372 -7.1492 PRESSURE: 2952000 -172.614 -4.5605 -187.834 -4.56022 -111.952 61.6651 -187.833 61.6656 -136.888 GPRESSURE: 2952000 -122.991 29.208 -218.153 -30.1725 -116.804 84.2859 -141.911 69.0295 -85.5153 PRESSAVG: 2952000 -1.66697 -25.6436 8.8096 -25.6435 -22.0935 -6.66596 8.80958 -6.66593 15.4429 GPRESSAVG: 2952000 -1.51275 -25.6233 7.97505 -25.9526 -21.9733 -7.28177 9.07963 -6.63966 15.097 TIMING: 2952000 CPU: 8048.12, 0.0025758/step Wall: 8048.12, 0.0025758/step, 1.46534 hours remaining, 208.082031 MB of memory in use. ENERGY: 2952000 604.9372 1827.0011 1701.5032 101.1151 -211951.6943 17967.0629 0.0000 0.0000 34473.1661 -155276.9086 298.9692 -189750.0748 -155182.5367 299.7489 -140.4848 -108.4365 563143.8641 -2.7725 -2.7963 LDB: ============= START OF LOAD BALANCING ============== 8052.15 LDB: ============== END OF LOAD BALANCING =============== 8052.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8052.15 LDB: ============= START OF LOAD BALANCING ============== 8052.4 LDB: Largest compute 5842 load 0.023266 is 19.5% of average load 0.119062 LDB: Average compute 0.001350 is 1.1% of average load 0.119062 LDB: TIME 8052.41 LOAD: AVG 0.119062 MAX 0.161998 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.887 MB LDB: TIME 8052.41 LOAD: AVG 0.119062 MAX 0.161998 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: TIME 8052.41 LOAD: AVG 0.119062 MAX 0.161998 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: ============== END OF LOAD BALANCING =============== 8052.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8052.41 PRESSURE: 2953000 -86.2987 30.8072 -136.274 30.8076 163.493 52.2319 -136.274 52.2309 327.138 GPRESSURE: 2953000 -30.5503 -38.9013 -115.703 62.5365 172.602 76.5078 -166.77 -36.1656 347.566 PRESSAVG: 2953000 0.375451 -5.51665 -43.6925 -5.51661 39.4892 -14.6067 -43.6926 -14.6067 -29.4304 GPRESSAVG: 2953000 0.344974 -5.7542 -43.486 -5.34705 39.6024 -14.396 -43.7988 -14.2523 -29.5622 TIMING: 2953000 CPU: 8050.7, 0.00258371/step Wall: 8050.7, 0.00258371/step, 1.46913 hours remaining, 209.132812 MB of memory in use. ENERGY: 2953000 601.9298 1821.7801 1715.5155 99.4551 -212455.1053 18312.5458 0.0000 0.0000 34678.3674 -155225.5117 300.7488 -189903.8791 -155129.0412 300.0380 134.7772 163.2057 561535.2460 3.4781 3.4617 PRESSURE: 2954000 0.927488 21.0853 -4.69919 21.0853 61.2094 -64.2749 -4.6992 -64.2755 13.5901 GPRESSURE: 2954000 30.0698 -35.932 9.71865 -12.4356 177.85 -106.374 -25.2655 -32.4442 -34.1139 PRESSAVG: 2954000 -25.4973 20.2231 3.67621 20.2231 8.73416 1.60304 3.67617 1.6031 29.2324 GPRESSAVG: 2954000 -25.2738 20.3466 3.80814 20.115 8.48038 1.35322 3.52646 1.74817 29.4854 TIMING: 2954000 CPU: 8053.27, 0.00256473/step Wall: 8053.27, 0.00256473/step, 1.45762 hours remaining, 209.203125 MB of memory in use. ENERGY: 2954000 624.4639 1743.5668 1701.2790 90.5302 -212412.7572 18442.1207 0.0000 0.0000 34671.9242 -155138.8723 300.6929 -189810.7965 -155044.9578 299.8697 25.2423 57.9352 563700.7418 4.1564 4.2307 PRESSURE: 2955000 -134.145 -159.822 -3.42721 -159.821 156.493 155.364 -3.42721 155.363 38.334 GPRESSURE: 2955000 -77.207 -129.969 -34.4325 -151.507 199.43 223.054 6.30404 156.177 54.7084 PRESSAVG: 2955000 -2.02279 3.53061 -18.3405 3.53063 16.5348 6.2261 -18.3406 6.22607 -12.7144 GPRESSAVG: 2955000 -1.96857 3.92194 -18.3289 3.78488 16.4553 6.4278 -17.9017 6.33173 -12.5138 TIMING: 2955000 CPU: 8055.84, 0.00257122/step Wall: 8055.84, 0.00257122/step, 1.4606 hours remaining, 209.203125 MB of memory in use. ENERGY: 2955000 592.2041 1774.6333 1716.6251 97.8820 -212245.6239 18213.1363 0.0000 0.0000 34815.9233 -155035.2198 301.9417 -189851.1431 -154942.0213 300.0294 20.2271 58.9770 560062.1781 0.5992 0.6576 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 -54.325 13.3229 23.2744 13.3231 79.4014 -40.2185 23.2743 -40.2186 13.4365 GPRESSURE: 2956000 11.6382 0.112992 3.44919 -17.2452 137.422 -63.8423 17.8109 -32.6262 -5.96052 PRESSAVG: 2956000 -5.98597 -33.1114 -3.82721 -33.1115 -10.4284 15.3413 -3.82723 15.3413 40.8781 GPRESSAVG: 2956000 -6.10658 -33.0171 -4.04639 -33.9512 -10.2481 14.8295 -3.83968 15.8355 40.681 TIMING: 2956000 CPU: 8058.44, 0.00260104/step Wall: 8058.44, 0.00260104/step, 1.47682 hours remaining, 209.203125 MB of memory in use. ENERGY: 2956000 650.9026 1769.7861 1734.1625 98.6072 -212403.8283 18321.3625 0.0000 0.0000 34718.7668 -155110.2407 301.0992 -189829.0075 -155001.5919 300.2066 12.8376 47.6999 562568.8521 8.1546 8.1088 LDB: ============= START OF LOAD BALANCING ============== 8062.47 LDB: ============== END OF LOAD BALANCING =============== 8062.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8062.47 LDB: ============= START OF LOAD BALANCING ============== 8062.73 LDB: Largest compute 5842 load 0.022897 is 19.2% of average load 0.119031 LDB: Average compute 0.001351 is 1.1% of average load 0.119031 LDB: TIME 8062.73 LOAD: AVG 0.119031 MAX 0.163071 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.801 MB LDB: TIME 8062.73 LOAD: AVG 0.119031 MAX 0.163071 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: TIME 8062.73 LOAD: AVG 0.119031 MAX 0.163071 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8062.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8062.74 PRESSURE: 2957000 -361.033 -47.6494 81.8922 -47.6494 176.802 -161.975 81.8926 -161.974 291.588 GPRESSURE: 2957000 -301.207 -51.0651 99.743 48.6716 225.888 -114.249 3.5118 -197.872 280.445 PRESSAVG: 2957000 -9.90641 10.176 -41.2641 10.176 -8.33042 -26.517 -41.2641 -26.517 5.70449 GPRESSAVG: 2957000 -9.70226 9.84041 -41.5219 10.6907 -8.43854 -25.64 -41.3337 -26.9989 5.71107 TIMING: 2957000 CPU: 8061.03, 0.00259215/step Wall: 8061.03, 0.00259215/step, 1.47104 hours remaining, 211.117188 MB of memory in use. ENERGY: 2957000 588.2116 1783.0352 1731.5239 110.8996 -212646.6855 18437.1838 0.0000 0.0000 34485.1381 -155510.6933 299.0730 -189995.8314 -155422.3369 299.5157 35.7857 68.3756 562846.6291 -4.1775 -4.1432 PRESSURE: 2958000 -24.2762 5.84711 15.6228 5.84579 -126.911 -13.9128 15.6219 -13.9134 -219.546 GPRESSURE: 2958000 38.1253 25.5977 43.8106 5.17896 -144.651 -54.988 -60.434 34.9646 -164.782 PRESSAVG: 2958000 -13.14 -3.48957 1.87584 -3.4896 14.7532 -26.9457 1.87584 -26.9458 12.9909 GPRESSAVG: 2958000 -13.3126 -3.63479 1.69338 -3.55115 14.4902 -27.2673 1.9428 -26.8707 13.4293 TIMING: 2958000 CPU: 8063.6, 0.00256542/step Wall: 8063.6, 0.00256542/step, 1.45516 hours remaining, 211.320312 MB of memory in use. ENERGY: 2958000 633.0706 1828.1916 1741.6118 101.6498 -212278.9221 18109.5548 0.0000 0.0000 34563.9036 -155300.9399 299.7561 -189864.8435 -155210.6260 299.5180 -123.5777 -90.4359 561942.4674 4.8680 4.8690 PRESSURE: 2959000 -166.704 -113.015 -143.265 -113.015 -417.985 7.26701 -143.266 7.26759 -60.8981 GPRESSURE: 2959000 -124.32 -130.523 -124.572 -96.7114 -409.42 -25.1277 -162.381 -7.92506 -16.2261 PRESSAVG: 2959000 8.6402 2.3228 -25.7713 2.32279 -21.3276 24.4903 -25.7713 24.4903 13.9822 GPRESSAVG: 2959000 8.97406 2.30853 -25.694 2.00746 -21.0502 24.4143 -25.7217 24.4481 13.475 TIMING: 2959000 CPU: 8066.16, 0.00256517/step Wall: 8066.16, 0.00256517/step, 1.45431 hours remaining, 211.320312 MB of memory in use. ENERGY: 2959000 591.8238 1776.2681 1715.2099 98.1573 -211484.2153 17610.6974 0.0000 0.0000 34620.9681 -155071.0907 300.2510 -189692.0588 -154979.0461 299.3274 -215.1958 -183.3221 562541.7241 0.4316 0.4663 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 -17.6351 -87.4237 -27.8476 -87.4245 175.689 49.757 -27.8472 49.7586 -94.6894 GPRESSURE: 2960000 24.1048 -47.2645 -35.0029 -69.4793 188.499 84.0266 -71.5813 90.7431 -64.7847 PRESSAVG: 2960000 8.12794 4.43758 9.01117 4.43759 -29.0829 11.8607 9.01117 11.8607 23.3506 GPRESSAVG: 2960000 7.88185 4.51206 9.47874 4.60556 -29.0753 11.8549 8.79296 11.5519 23.5484 TIMING: 2960000 CPU: 8068.81, 0.00265187/step Wall: 8068.81, 0.00265187/step, 1.50273 hours remaining, 211.445312 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: 2960000 591.5107 1814.0895 1739.5191 114.0312 -212163.3448 18257.6009 0.0000 0.0000 34742.0178 -154904.5756 301.3008 -189646.5934 -154808.4801 300.3823 21.1215 49.2730 561923.5384 0.7985 0.7850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2960000 LDB: ============= START OF LOAD BALANCING ============== 8072.85 LDB: ============== END OF LOAD BALANCING =============== 8072.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8072.85 LDB: ============= START OF LOAD BALANCING ============== 8073.11 LDB: Largest compute 5843 load 0.021720 is 18.2% of average load 0.119081 LDB: Average compute 0.001350 is 1.1% of average load 0.119081 LDB: TIME 8073.11 LOAD: AVG 0.119081 MAX 0.164864 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 8073.11 LOAD: AVG 0.119081 MAX 0.164864 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: TIME 8073.11 LOAD: AVG 0.119081 MAX 0.164864 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8073.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8073.12 PRESSURE: 2961000 -62.9148 16.407 14.678 16.4076 -167.612 37.4018 14.6783 37.4013 37.0614 GPRESSURE: 2961000 -46.8563 -35.2232 -53.3512 112.941 -73.2061 49.497 63.1008 120.251 27.7773 PRESSAVG: 2961000 -6.41536 2.41669 -24.7243 2.4167 -14.794 13.514 -24.7243 13.514 25.8405 GPRESSAVG: 2961000 -6.4193 2.35079 -25.2295 2.43415 -14.7536 13.9375 -24.7657 13.6916 25.9123 TIMING: 2961000 CPU: 8071.41, 0.00259286/step Wall: 8071.41, 0.00259286/step, 1.46857 hours remaining, 207.648438 MB of memory in use. ENERGY: 2961000 605.7574 1783.0064 1726.7842 96.3372 -211862.8421 18217.0923 0.0000 0.0000 34376.8880 -155056.9766 298.1342 -189433.8646 -154962.8009 300.1093 -64.4886 -30.7617 561679.5240 1.5437 1.5798 PRESSURE: 2962000 178.917 -96.887 40.0446 -96.8884 -176.476 28.7668 40.0451 28.7669 -203.31 GPRESSURE: 2962000 149.395 -185.337 5.00526 -100.631 -136.669 -78.0059 14.2793 61.6103 -125.412 PRESSAVG: 2962000 -18.3377 49.0845 6.81449 49.0845 14.5903 -26.3535 6.8145 -26.3535 21.0068 GPRESSAVG: 2962000 -18.3279 48.8765 6.78549 49.3075 14.5534 -26.5723 6.78561 -26.5644 20.816 TIMING: 2962000 CPU: 8073.98, 0.00257319/step Wall: 8073.98, 0.00257319/step, 1.45671 hours remaining, 207.851562 MB of memory in use. ENERGY: 2962000 599.6090 1793.9171 1700.6614 105.8223 -212159.2624 18273.6280 0.0000 0.0000 34406.8813 -155278.7434 298.3943 -189685.6246 -155188.9103 300.1077 -66.9563 -37.5623 562055.0082 5.7531 5.6805 PRESSURE: 2963000 -91.1311 -47.2094 -26.3769 -47.2084 -11.2929 39.9177 -26.3766 39.9177 -109.435 GPRESSURE: 2963000 16.7973 -63.7469 30.4786 -117.324 -21.0964 25.1346 -162.709 76.2311 -113.835 PRESSAVG: 2963000 26.0595 -2.55101 -8.12613 -2.55107 -22.4959 13.2713 -8.12614 13.2712 4.75755 GPRESSAVG: 2963000 25.8264 -1.9851 -8.13239 -2.87891 -22.625 13.0374 -8.22108 13.7205 4.83285 TIMING: 2963000 CPU: 8076.54, 0.00256294/step Wall: 8076.54, 0.00256294/step, 1.4502 hours remaining, 207.851562 MB of memory in use. ENERGY: 2963000 577.2504 1713.8952 1716.2783 94.2259 -212276.5960 18208.5905 0.0000 0.0000 34726.7464 -155239.6094 301.1684 -189966.3558 -155140.7626 299.2284 -70.6196 -39.3779 561820.6059 2.7737 2.6781 PRESSURE: 2964000 -14.0057 -28.9544 -119.24 -28.9539 90.6663 -43.13 -119.24 -43.1301 -37.0723 GPRESSURE: 2964000 21.0296 15.2142 -135.412 -13.1662 135.109 -16.4272 -104.486 -50.9582 -8.84916 PRESSAVG: 2964000 20.1168 -6.09218 12.8396 -6.09217 -3.90889 8.00575 12.8395 8.00575 1.77913 GPRESSAVG: 2964000 20.2024 -6.05048 13.244 -5.88068 -3.71596 8.10094 12.9882 8.031 1.45398 TIMING: 2964000 CPU: 8079.11, 0.00256478/step Wall: 8079.11, 0.00256478/step, 1.45052 hours remaining, 207.851562 MB of memory in use. ENERGY: 2964000 625.9572 1836.3262 1704.3504 86.3393 -212129.0210 18308.1314 0.0000 0.0000 34712.9956 -154854.9209 301.0491 -189567.9165 -154763.3236 300.3325 13.1961 49.0964 561600.3466 5.9957 5.9801 LDB: ============= START OF LOAD BALANCING ============== 8083.13 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8083.13 LDB: =============== DONE WITH MIGRATION ================ 8083.13 LDB: ============= START OF LOAD BALANCING ============== 8083.39 LDB: Largest compute 5842 load 0.021200 is 17.8% of average load 0.119079 LDB: Average compute 0.001347 is 1.1% of average load 0.119079 LDB: TIME 8083.39 LOAD: AVG 0.119079 MAX 0.161925 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 8083.39 LOAD: AVG 0.119079 MAX 0.161925 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 8083.39 LOAD: AVG 0.119079 MAX 0.161925 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8083.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8083.4 PRESSURE: 2965000 89.7684 73.3065 129.624 73.3061 28.7898 -125.715 129.625 -125.715 -143.046 GPRESSURE: 2965000 97.645 65.1167 148.613 62.5519 64.4892 -139.233 89.9972 -131.422 -94.3646 PRESSAVG: 2965000 -14.9726 8.69073 -0.415109 8.69075 -2.92443 2.25448 -0.41512 2.25446 19.8146 GPRESSAVG: 2965000 -15.2893 8.55171 -0.177168 8.5924 -3.02031 2.08339 -0.326341 2.08428 20.0625 TIMING: 2965000 CPU: 8081.7, 0.00259176/step Wall: 8081.7, 0.00259176/step, 1.46506 hours remaining, 208.285156 MB of memory in use. ENERGY: 2965000 612.7291 1822.0284 1734.7157 102.8352 -211422.4711 18034.6398 0.0000 0.0000 34398.4656 -154717.0573 298.3213 -189115.5229 -154622.2619 300.8124 -8.1625 22.5899 562687.6837 0.6392 0.5843 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 96.796 -38.6443 -3.0682 -38.6452 233.167 -97.7549 -3.06834 -97.7563 135.79 GPRESSURE: 2966000 158.979 5.02838 -4.1473 -76.5773 244.28 -106.216 -10.3978 -39.9175 173.579 PRESSAVG: 2966000 -1.45334 1.04067 -24.4281 1.04066 2.38393 -11.9073 -24.4281 -11.9073 12.9988 GPRESSAVG: 2966000 -1.42286 1.23086 -24.4912 0.810516 2.42803 -11.7442 -24.3737 -11.8598 12.7931 TIMING: 2966000 CPU: 8084.32, 0.00261837/step Wall: 8084.32, 0.00261837/step, 1.47938 hours remaining, 208.613281 MB of memory in use. ENERGY: 2966000 607.6162 1768.2145 1733.2140 94.1100 -212590.5893 18470.4610 0.0000 0.0000 34728.8285 -155188.1453 301.1864 -189916.9738 -155089.9018 300.0198 155.2509 192.2795 560537.0704 4.6431 4.5994 PRESSURE: 2967000 92.95 94.2796 -50.7341 94.2794 -180.546 31.5424 -50.7333 31.5442 -13.1844 GPRESSURE: 2967000 91.8295 46.6688 -43.218 173.779 -110.037 48.2388 -68.3429 -130.327 16.7814 PRESSAVG: 2967000 -1.86257 -15.4205 6.3912 -15.4205 15.495 16.0448 6.3912 16.0448 -8.13189 GPRESSAVG: 2967000 -1.93755 -15.8829 5.87703 -15.0065 15.3341 16.0653 6.81797 15.805 -7.8674 TIMING: 2967000 CPU: 8086.89, 0.00257721/step Wall: 8086.89, 0.00257721/step, 1.45541 hours remaining, 208.613281 MB of memory in use. ENERGY: 2967000 617.8991 1804.7328 1731.3747 97.7161 -212509.2526 18416.3455 0.0000 0.0000 34477.0996 -155364.0849 299.0033 -189841.1845 -155279.4863 299.5000 -33.5935 -0.4754 562997.1875 1.8335 1.8430 PRESSURE: 2968000 -193.371 -13.7698 -140.918 -13.7695 -26.2778 78.3498 -140.918 78.3481 92.5565 GPRESSURE: 2968000 -161.294 16.1729 -199.004 36.5139 33.32 114.901 -90.2603 54.1897 102.007 PRESSAVG: 2968000 -2.41969 25.5977 -19.9984 25.5978 32.2772 9.97883 -19.9984 9.97882 -29.7406 GPRESSAVG: 2968000 -1.90322 26.0046 -19.4926 25.3362 32.38 10.0203 -20.5043 9.66437 -30.0938 TIMING: 2968000 CPU: 8089.48, 0.00258314/step Wall: 8089.48, 0.00258314/step, 1.45804 hours remaining, 208.613281 MB of memory in use. ENERGY: 2968000 629.7020 1837.0615 1725.9370 102.3002 -212296.2406 18244.2034 0.0000 0.0000 34543.5720 -155213.4645 299.5798 -189757.0365 -155115.6629 299.2763 -42.3642 -8.6554 562007.4836 0.0390 0.1277 LDB: ============= START OF LOAD BALANCING ============== 8093.51 LDB: ============== END OF LOAD BALANCING =============== 8093.51 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8093.51 LDB: ============= START OF LOAD BALANCING ============== 8093.77 LDB: Largest compute 5842 load 0.021381 is 18.0% of average load 0.119068 LDB: Average compute 0.001345 is 1.1% of average load 0.119068 LDB: TIME 8093.77 LOAD: AVG 0.119068 MAX 0.162609 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 8093.77 LOAD: AVG 0.119068 MAX 0.162609 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: TIME 8093.77 LOAD: AVG 0.119068 MAX 0.162609 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8093.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8093.78 PRESSURE: 2969000 -139.388 33.9161 -36.8808 33.9163 -191.106 -87.9235 -36.8813 -87.9221 187.89 GPRESSURE: 2969000 -52.4318 19.8375 -144.26 68.1431 -240.955 -52.643 -50.6304 -175.71 245.631 PRESSAVG: 2969000 -4.2966 19.0113 7.9555 19.0113 12.9991 -26.9752 7.95549 -26.9751 -8.72134 GPRESSAVG: 2969000 -4.49939 18.6534 7.83565 19.3827 13.1464 -27.3497 8.36556 -26.997 -8.45235 TIMING: 2969000 CPU: 8092.06, 0.0025815/step Wall: 8092.06, 0.0025815/step, 1.45639 hours remaining, 210.933594 MB of memory in use. ENERGY: 2969000 597.1506 1792.4908 1722.7005 107.4223 -212403.6630 18152.7655 0.0000 0.0000 34581.0233 -155450.1100 299.9046 -190031.1333 -155354.8302 299.1262 -47.5351 -15.9188 560777.2639 -0.0063 0.0649 PRESSURE: 2970000 -39.4522 3.6874 11.8518 3.68477 262.603 34.5478 11.8525 34.5468 113.949 GPRESSURE: 2970000 -26.0427 46.6672 30.3507 10.3418 310.214 1.57583 1.79727 67.4804 163.01 PRESSAVG: 2970000 -8.02983 0.828516 -9.78913 0.828546 -15.41 1.95384 -9.78919 1.95379 38.7078 GPRESSAVG: 2970000 -7.96442 1.17616 -9.91476 0.432013 -15.5627 2.51 -9.49534 2.21033 38.7928 TIMING: 2970000 CPU: 8094.64, 0.00257969/step Wall: 8094.64, 0.00257969/step, 1.45466 hours remaining, 211.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2970000 591.3921 1745.7360 1714.9469 102.4327 -212656.0171 18377.4366 0.0000 0.0000 34435.8651 -155688.2077 298.6457 -190124.0728 -155595.3014 298.5787 112.3666 149.0604 561230.2175 5.0893 5.0886 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 263.564 -79.6685 26.6927 -79.6687 -202.44 70.6442 26.6932 70.6435 -319.788 GPRESSURE: 2971000 266.892 -73.2921 55.3843 -175.624 -166.114 54.2115 -27.3588 71.6975 -260.87 PRESSAVG: 2971000 -42.3391 -8.76885 -20.355 -8.76888 1.49104 -13.9546 -20.355 -13.9546 42.4894 GPRESSAVG: 2971000 -42.3842 -9.03606 -19.8853 -8.65019 1.48098 -13.9243 -20.7003 -14.3971 42.541 TIMING: 2971000 CPU: 8097.23, 0.00258852/step Wall: 8097.23, 0.00258852/step, 1.45892 hours remaining, 211.261719 MB of memory in use. ENERGY: 2971000 590.1400 1755.4975 1712.1027 100.3518 -212605.6794 18388.9398 0.0000 0.0000 34528.7337 -155529.9139 299.4511 -190058.6476 -155431.1420 298.9149 -86.2216 -53.3641 563113.4146 0.5471 0.5459 PRESSURE: 2972000 99.7442 136.866 -52.9641 136.865 -154.826 -0.500408 -52.9646 -0.500828 166.198 GPRESSURE: 2972000 120.393 210.693 -65.8661 106.79 -123.724 35.2599 -12.1316 -68.35 213.092 PRESSAVG: 2972000 -15.1232 5.62919 -3.14152 5.62919 -26.446 -13.5578 -3.1415 -13.5578 50.2657 GPRESSAVG: 2972000 -15.0336 5.55286 -3.52888 5.4331 -26.3003 -14.0864 -2.94668 -12.9143 49.923 TIMING: 2972000 CPU: 8099.8, 0.0025712/step Wall: 8099.8, 0.0025712/step, 1.44845 hours remaining, 211.261719 MB of memory in use. ENERGY: 2972000 578.6470 1734.6241 1726.4124 96.1513 -212071.6209 18306.6620 0.0000 0.0000 34495.8039 -155133.3202 299.1655 -189629.1241 -155043.7306 299.2756 37.0387 69.9203 561806.8045 2.8988 2.8630 LDB: ============= START OF LOAD BALANCING ============== 8103.83 LDB: ============== END OF LOAD BALANCING =============== 8103.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8103.83 LDB: ============= START OF LOAD BALANCING ============== 8104.09 LDB: Largest compute 5842 load 0.021515 is 18.1% of average load 0.119035 LDB: Average compute 0.001347 is 1.1% of average load 0.119035 LDB: TIME 8104.09 LOAD: AVG 0.119035 MAX 0.167754 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 8104.09 LOAD: AVG 0.119035 MAX 0.167754 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.566 MB LDB: TIME 8104.09 LOAD: AVG 0.119035 MAX 0.167754 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8104.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8104.1 PRESSURE: 2973000 -5.3924 -41.7109 -110.265 -41.7111 -154.287 -39.3979 -110.265 -39.3977 41.4577 GPRESSURE: 2973000 -2.65026 26.016 -41.5336 -33.497 -47.1308 -25.9706 -86.3991 -20.3925 22.7063 PRESSAVG: 2973000 -2.07847 -9.82136 -23.0579 -9.82136 -4.52632 31.2174 -23.0579 31.2174 21.4304 GPRESSAVG: 2973000 -2.21469 -9.42736 -22.5696 -10.1465 -4.43673 31.5157 -23.2936 30.5343 21.514 TIMING: 2973000 CPU: 8102.39, 0.00259189/step Wall: 8102.39, 0.00259189/step, 1.45938 hours remaining, 209.257812 MB of memory in use. ENERGY: 2973000 619.9460 1769.2444 1731.5434 84.1676 -211886.5393 18052.8291 0.0000 0.0000 34183.3117 -155445.4970 296.4554 -189628.8087 -155355.1127 299.0287 -39.4073 -9.0249 561748.5079 4.9419 4.9542 PRESSURE: 2974000 -10.2507 3.94311 -101.318 3.94432 195.934 -102.385 -101.318 -102.384 -11.8904 GPRESSURE: 2974000 -2.72394 -87.765 -117.44 89.5401 224.179 -104.298 -92.8378 -147.384 51.5295 PRESSAVG: 2974000 -1.31081 -2.12831 -2.07717 -2.12828 17.4493 -1.36204 -2.07718 -1.36208 -8.39875 GPRESSAVG: 2974000 -1.24125 -2.72688 -2.01393 -1.79234 17.6726 -1.55097 -2.26149 -1.18208 -8.26696 TIMING: 2974000 CPU: 8104.97, 0.00257972/step Wall: 8104.97, 0.00257972/step, 1.45181 hours remaining, 209.257812 MB of memory in use. ENERGY: 2974000 597.7465 1810.2320 1712.0624 102.1661 -212348.3997 18324.9161 0.0000 0.0000 34635.2493 -155166.0273 300.3748 -189801.2766 -155069.5786 299.1072 57.9311 90.9950 561770.2640 2.5799 2.7215 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2975000 WRITING COORDINATES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2975000 -77.0911 -52.8746 70.0669 -52.8734 48.4108 -10.0495 70.0669 -10.0485 -179.15 GPRESSURE: 2975000 -67.3017 -55.9724 14.1909 -14.4575 88.9148 98.5575 156.808 -137.036 -110.084 PRESSAVG: 2975000 -9.04945 4.3191 -7.14438 4.3191 11.1979 8.29383 -7.14438 8.29377 15.5143 GPRESSAVG: 2975000 -9.01876 4.72535 -7.48948 3.88326 10.9451 8.30881 -7.14136 8.31071 15.7484 TIMING: 2975000 CPU: 8107.6, 0.00263361/step Wall: 8107.6, 0.00263361/step, 1.48141 hours remaining, 209.257812 MB of memory in use. ENERGY: 2975000 601.8671 1788.8226 1721.4994 102.1484 -212535.6555 18357.3741 0.0000 0.0000 35035.1932 -154928.7509 303.8434 -189963.9440 -154829.1390 300.0729 -69.2766 -29.4903 562294.1187 5.8876 5.8916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2975000 WRITING VELOCITIES TO RESTART FILE AT STEP 2975000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2976000 100.033 -55.3865 -61.0875 -55.3867 -267.272 170.036 -61.0869 170.036 -192.101 GPRESSURE: 2976000 137.495 -68.5723 -98.9303 -130.045 -218.354 168.873 -2.54291 90.8939 -183.498 PRESSAVG: 2976000 13.305 5.32241 11.37 5.32235 -25.7027 19.4259 11.37 19.4259 22.3918 GPRESSAVG: 2976000 13.3276 4.9874 11.7447 5.53802 -25.8913 19.5699 11.4001 19.2072 22.3387 TIMING: 2976000 CPU: 8110.18, 0.00258114/step Wall: 8110.18, 0.00258115/step, 1.45118 hours remaining, 209.257812 MB of memory in use. ENERGY: 2976000 605.2122 1813.3649 1738.0069 111.0788 -212117.4539 18003.7949 0.0000 0.0000 34615.8372 -155230.1590 300.2065 -189845.9962 -155136.6797 300.2430 -119.7796 -88.1191 559905.4750 3.3313 3.2583 LDB: ============= START OF LOAD BALANCING ============== 8114.21 LDB: ============== END OF LOAD BALANCING =============== 8114.21 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8114.21 LDB: ============= START OF LOAD BALANCING ============== 8114.47 LDB: Largest compute 5842 load 0.021351 is 17.9% of average load 0.119038 LDB: Average compute 0.001346 is 1.1% of average load 0.119038 LDB: TIME 8114.48 LOAD: AVG 0.119038 MAX 0.166499 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 8114.48 LOAD: AVG 0.119038 MAX 0.166499 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: TIME 8114.48 LOAD: AVG 0.119038 MAX 0.166499 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: ============== END OF LOAD BALANCING =============== 8114.48 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8114.48 PRESSURE: 2977000 57.7136 -26.7223 235.163 -26.7221 -343.416 114.928 235.163 114.928 -77.8785 GPRESSURE: 2977000 59.5928 5.59283 260.667 -126.314 -228.077 137.617 220.158 87.5794 -97.0356 PRESSAVG: 2977000 6.71818 10.6305 32.898 10.6305 6.04466 9.21121 32.898 9.21123 -5.63545 GPRESSAVG: 2977000 6.65333 10.9382 32.1553 10.5483 6.40287 9.28372 33.4215 9.40629 -5.98762 TIMING: 2977000 CPU: 8112.77, 0.00258355/step Wall: 8112.77, 0.00258355/step, 1.45181 hours remaining, 210.277344 MB of memory in use. ENERGY: 2977000 595.4868 1753.7417 1712.2725 104.1387 -212434.1520 18117.6561 0.0000 0.0000 34497.2470 -155653.6092 299.1780 -190150.8562 -155562.3982 299.3397 -121.1936 -88.5067 561415.3686 2.3758 2.3562 PRESSURE: 2978000 122.369 91.9885 -47.0443 91.9885 -26.3066 -52.943 -47.0439 -52.9427 226.958 GPRESSURE: 2978000 176.08 9.77515 -25.3682 124.483 22.2975 4.68854 -133.91 -45.7948 230.657 PRESSAVG: 2978000 -23.0403 -5.98807 -22.1437 -5.98807 46.2534 36.7375 -22.1437 36.7376 -12.6793 GPRESSAVG: 2978000 -23.2184 -6.1787 -21.4782 -6.00431 46.2576 36.3853 -22.606 36.8812 -12.5616 TIMING: 2978000 CPU: 8115.34, 0.00257028/step Wall: 8115.34, 0.00257028/step, 1.44364 hours remaining, 210.480469 MB of memory in use. ENERGY: 2978000 584.9075 1765.3699 1722.2162 106.8998 -212655.5073 18437.5914 0.0000 0.0000 34305.0258 -155733.4967 297.5110 -190038.5225 -155643.0570 298.5336 107.6734 143.0116 561185.6081 3.5113 3.4925 PRESSURE: 2979000 20.5917 -109.551 4.0274 -109.55 -92.648 -21.2964 4.02779 -21.2971 -171.638 GPRESSURE: 2979000 56.644 -134.968 33.7165 -99.9848 -77.6019 -80.0641 14.8204 35.2103 -110.595 PRESSAVG: 2979000 0.1719 -13.0234 26.725 -13.0234 13.7339 19.0817 26.7251 19.0817 -25.5762 GPRESSAVG: 2979000 0.309305 -12.9237 26.2058 -12.5632 13.3391 19.1808 27.0768 19.3187 -25.4233 TIMING: 2979000 CPU: 8117.91, 0.00257211/step Wall: 8117.91, 0.00257211/step, 1.44395 hours remaining, 210.480469 MB of memory in use. ENERGY: 2979000 606.7893 1835.9136 1733.4362 107.8100 -212256.4439 18144.5776 0.0000 0.0000 34556.0107 -155271.9065 299.6876 -189827.9172 -155178.3812 298.8069 -81.2316 -43.8509 561158.2153 -3.8901 -3.9250 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2980000 WRITING COORDINATES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2980000 196.169 33.8275 -35.0775 33.8283 151.743 -24.6938 -35.0776 -24.694 72.0382 GPRESSURE: 2980000 186.595 12.8318 -3.86483 28.5235 176.402 -29.4978 -92.1275 -49.6691 158.955 PRESSAVG: 2980000 -1.50692 32.1363 3.29548 32.1363 36.6047 19.1058 3.29545 19.1058 -31.5136 GPRESSAVG: 2980000 -1.65664 31.8045 3.19064 32.39 36.7245 19.5056 3.52392 19.1061 -31.6846 TIMING: 2980000 CPU: 8120.51, 0.00259708/step Wall: 8120.51, 0.00259708/step, 1.45725 hours remaining, 210.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 2980000 620.6544 1817.3264 1729.6498 103.3923 -212565.1621 18480.9553 0.0000 0.0000 34570.0777 -155243.1063 299.8096 -189813.1840 -155142.2372 299.5729 139.9835 173.9841 560747.3616 1.1947 1.1277 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2980000 WRITING VELOCITIES TO RESTART FILE AT STEP 2980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8124.54 LDB: ============== END OF LOAD BALANCING =============== 8124.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8124.55 LDB: ============= START OF LOAD BALANCING ============== 8124.81 LDB: Largest compute 5842 load 0.021996 is 18.5% of average load 0.119160 LDB: Average compute 0.001352 is 1.1% of average load 0.119160 LDB: TIME 8124.81 LOAD: AVG 0.11916 MAX 0.165118 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.289 MB LDB: TIME 8124.81 LOAD: AVG 0.11916 MAX 0.165118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.289 MB LDB: TIME 8124.81 LOAD: AVG 0.11916 MAX 0.165118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.289 MB LDB: ============== END OF LOAD BALANCING =============== 8124.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8124.82 PRESSURE: 2981000 -278.681 39.9373 3.97475 39.9389 -6.50021 33.8631 3.97346 33.863 -395.315 GPRESSURE: 2981000 -247.657 -73.293 67.3238 60.2416 41.2446 36.4797 -3.14764 119.754 -368.151 PRESSAVG: 2981000 -15.8713 5.48196 -4.26308 5.482 17.8311 7.7731 -4.26307 7.7731 -3.79464 GPRESSAVG: 2981000 -16.1242 6.02794 -3.75673 5.01454 17.9095 7.05161 -4.45377 8.0169 -3.60786 TIMING: 2981000 CPU: 8123.11, 0.00259961/step Wall: 8123.11, 0.00259961/step, 1.45795 hours remaining, 209.906250 MB of memory in use. ENERGY: 2981000 627.6397 1825.3552 1731.5873 109.6956 -212298.6956 18068.0753 0.0000 0.0000 34533.7238 -155402.6188 299.4944 -189936.3426 -155305.7921 299.3324 -226.8320 -191.5211 563208.3813 -0.6116 -0.6075 PRESSURE: 2982000 -9.39913 35.6111 -83.5795 35.61 -90.3516 -200.323 -83.579 -200.323 -74.0441 GPRESSURE: 2982000 54.4881 67.6096 -74.1863 40.4774 -95.6002 -208.724 -186.796 -196.144 -20.659 PRESSAVG: 2982000 28.2689 29.8048 -23.6095 29.8048 -19.1682 21.7283 -23.6095 21.7283 -16.9915 GPRESSAVG: 2982000 28.4477 29.3889 -23.8014 29.9466 -19.2227 22.3998 -23.7851 21.4617 -17.1144 TIMING: 2982000 CPU: 8125.68, 0.00257434/step Wall: 8125.68, 0.00257434/step, 1.44306 hours remaining, 209.906250 MB of memory in use. ENERGY: 2982000 626.4996 1778.9364 1709.4936 95.5742 -212405.2953 18325.2598 0.0000 0.0000 34440.5601 -155428.9716 298.6864 -189869.5317 -155333.1874 299.1145 -57.9316 -20.5904 563108.6534 -2.6303 -2.6298 PRESSURE: 2983000 -17.2943 135.873 91.3315 135.873 289.362 74.1927 91.3318 74.1937 66.7813 GPRESSURE: 2983000 -6.44334 178.12 178.262 108.755 325.089 96.179 42.5614 114.836 125.489 PRESSAVG: 2983000 -0.889578 5.89906 0.38585 5.89904 5.20173 -15.4573 0.385862 -15.4573 -0.0192011 GPRESSAVG: 2983000 -0.87966 6.11037 0.0590488 5.84567 5.05705 -15.7262 0.622402 -14.8843 0.00701214 TIMING: 2983000 CPU: 8128.25, 0.00256989/step Wall: 8128.25, 0.00256989/step, 1.43985 hours remaining, 209.906250 MB of memory in use. ENERGY: 2983000 615.1604 1772.6321 1726.4220 102.2903 -212230.3677 18152.1902 0.0000 0.0000 34644.7406 -155216.9321 300.4572 -189861.6727 -155124.5579 299.6301 112.9496 148.0450 559600.0532 1.4310 1.3948 PRESSURE: 2984000 -195.626 -2.21607 -89.5498 -2.21613 -168.105 95.1768 -89.5504 95.1764 -239.97 GPRESSURE: 2984000 -114.155 86.4592 -159.391 -72.6806 -138.266 40.4754 -76.5923 115.815 -255.896 PRESSAVG: 2984000 -2.99698 16.1123 -7.32853 16.1123 23.8707 16.9881 -7.32856 16.988 -14.9002 GPRESSAVG: 2984000 -3.1264 15.7581 -7.513 15.9702 24.0646 17.0501 -7.67363 16.7619 -14.9656 TIMING: 2984000 CPU: 8130.82, 0.00256729/step Wall: 8130.82, 0.00256729/step, 1.43768 hours remaining, 209.906250 MB of memory in use. ENERGY: 2984000 568.9475 1827.7340 1723.2633 103.8107 -211837.4446 18074.2550 0.0000 0.0000 34433.2625 -155106.1716 298.6231 -189539.4342 -155007.2147 299.8267 -201.2337 -169.4389 564538.4233 1.9912 1.9909 LDB: ============= START OF LOAD BALANCING ============== 8134.85 LDB: ============== END OF LOAD BALANCING =============== 8134.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8134.85 LDB: ============= START OF LOAD BALANCING ============== 8135.11 LDB: Largest compute 5842 load 0.020953 is 17.6% of average load 0.119039 LDB: Average compute 0.001352 is 1.1% of average load 0.119039 LDB: TIME 8135.11 LOAD: AVG 0.119039 MAX 0.166995 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.156 MB LDB: TIME 8135.11 LOAD: AVG 0.119039 MAX 0.166995 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: TIME 8135.11 LOAD: AVG 0.119039 MAX 0.166995 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.23 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8135.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8135.12 PRESSURE: 2985000 -168.143 -14.8631 -82.4951 -14.8629 107.618 -23.9545 -82.4954 -23.9542 275.925 GPRESSURE: 2985000 -102.217 -20.2017 -75.1007 -85.4476 74.0097 -119.43 -110.697 16.6528 333.378 PRESSAVG: 2985000 -14.2253 -20.7341 0.36713 -20.7341 -10.4395 -6.4675 0.367121 -6.46748 28.5262 GPRESSAVG: 2985000 -13.9487 -20.7528 0.913481 -20.6534 -10.711 -6.74331 -0.0254279 -6.16431 28.4915 TIMING: 2985000 CPU: 8133.4, 0.00258382/step Wall: 8133.4, 0.00258381/step, 1.44622 hours remaining, 209.773438 MB of memory in use. ENERGY: 2985000 578.2577 1802.9608 1711.5162 93.0387 -212240.9122 18380.8421 0.0000 0.0000 34497.9137 -155176.3829 299.1838 -189674.2966 -155079.6302 299.8071 71.7997 101.7237 561421.7808 1.2871 1.2773 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 225.396 71.2527 18.3668 71.2535 428.609 -173.058 18.367 -173.058 192.576 GPRESSURE: 2986000 285.859 67.431 -36.3364 39.6373 453.509 -140.093 99.3242 -170.747 209.332 PRESSAVG: 2986000 -63.8954 -0.555065 -8.90226 -0.555033 26.3073 7.2486 -8.90226 7.24861 19.6048 GPRESSAVG: 2986000 -64.0123 -0.688242 -9.04596 -0.60688 26.5611 7.44876 -8.57151 7.29374 19.7605 TIMING: 2986000 CPU: 8135.99, 0.00258857/step Wall: 8135.99, 0.00258857/step, 1.44816 hours remaining, 209.972656 MB of memory in use. ENERGY: 2986000 627.2375 1850.9774 1736.5724 100.5497 -212507.2230 18612.6168 0.0000 0.0000 34631.4883 -154947.7810 300.3422 -189579.2692 -154856.9564 300.4799 282.1935 316.2332 560162.9614 -5.9944 -5.8969 PRESSURE: 2987000 24.5026 -69.0152 36.5312 -69.0151 -314.085 -36.0018 36.5301 -36.0012 93.8354 GPRESSURE: 2987000 56.9375 -26.148 85.9974 -4.05729 -316.079 -10.4755 -58.1474 -98.9381 149.798 PRESSAVG: 2987000 0.784921 23.0681 3.20182 23.0681 -5.42176 -18.6838 3.20183 -18.6838 19.0633 GPRESSAVG: 2987000 0.988714 22.8713 2.99451 23.4064 -5.51162 -18.5048 3.33966 -19.1347 18.994 TIMING: 2987000 CPU: 8138.56, 0.00256728/step Wall: 8138.56, 0.00256728/step, 1.43554 hours remaining, 209.972656 MB of memory in use. ENERGY: 2987000 615.2220 1813.2874 1729.1898 105.3815 -212179.0849 18141.9142 0.0000 0.0000 34622.9283 -155151.1616 300.2680 -189774.0899 -155058.4217 300.2239 -65.2489 -36.4477 560970.5324 4.8088 4.8237 PRESSURE: 2988000 -80.5388 112.6 -46.2671 112.6 69.5074 23.5802 -46.2675 23.5793 102.496 GPRESSURE: 2988000 -69.8609 154.538 -105.329 52.07 180.627 -29.6192 0.935336 54.7763 85.3684 PRESSAVG: 2988000 -10.2182 3.86555 7.98474 3.86552 4.95293 -23.6457 7.98476 -23.6457 12.82 GPRESSAVG: 2988000 -10.1043 4.02906 7.80627 3.87597 4.96548 -23.6435 7.92952 -23.6349 12.8597 TIMING: 2988000 CPU: 8141.13, 0.00257598/step Wall: 8141.13, 0.00257598/step, 1.43969 hours remaining, 209.972656 MB of memory in use. ENERGY: 2988000 600.3670 1831.7685 1703.6031 100.9330 -212424.3521 18381.4702 0.0000 0.0000 34621.5987 -155184.6116 300.2565 -189806.2103 -155092.7520 299.4837 30.4881 65.3783 561582.2711 2.5182 2.5736 LDB: ============= START OF LOAD BALANCING ============== 8145.16 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8145.16 LDB: =============== DONE WITH MIGRATION ================ 8145.16 LDB: ============= START OF LOAD BALANCING ============== 8145.42 LDB: Largest compute 5842 load 0.021284 is 17.9% of average load 0.119013 LDB: Average compute 0.001350 is 1.1% of average load 0.119013 LDB: TIME 8145.42 LOAD: AVG 0.119013 MAX 0.163023 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.32 MB LDB: TIME 8145.42 LOAD: AVG 0.119013 MAX 0.163023 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.395 MB LDB: TIME 8145.43 LOAD: AVG 0.119013 MAX 0.163023 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8145.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8145.43 PRESSURE: 2989000 156.957 -79.4416 -123.198 -79.4401 -156.597 -59.2132 -123.198 -59.2147 -279.952 GPRESSURE: 2989000 174.731 -157.657 -157.382 -106.121 -157.24 -46.6549 -25.2337 -89.6218 -206.685 PRESSAVG: 2989000 17.8117 -16.9696 15.4678 -16.9696 -20.6865 -7.9275 15.4678 -7.92753 -10.6755 GPRESSAVG: 2989000 17.7053 -16.6222 15.509 -17.3588 -20.8413 -7.53128 15.3345 -7.7134 -10.611 TIMING: 2989000 CPU: 8143.71, 0.00257771/step Wall: 8143.71, 0.00257771/step, 1.43994 hours remaining, 209.132812 MB of memory in use. ENERGY: 2989000 598.3832 1838.2416 1719.6489 109.5447 -212175.2586 17982.1982 0.0000 0.0000 34557.2930 -155369.9491 299.6988 -189927.2420 -155282.1365 300.0491 -93.1973 -63.0646 561198.1562 -4.5168 -4.5823 PRESSURE: 2990000 301.79 154.537 58.593 154.538 -86.782 72.5031 58.5933 72.5032 93.2084 GPRESSURE: 2990000 300.176 122.169 36.8602 141.159 -30.5044 95.2908 77.1372 33.2407 135.486 PRESSAVG: 2990000 47.0784 37.7975 -1.11199 37.7975 -12.9417 26.1172 -1.11196 26.1173 -30.1987 GPRESSAVG: 2990000 46.9689 37.4541 -1.04434 38.0985 -12.6848 25.4451 -0.661185 26.1529 -30.2254 TIMING: 2990000 CPU: 8146.28, 0.00257123/step Wall: 8146.28, 0.00257123/step, 1.4356 hours remaining, 209.199219 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: 2990000 584.2457 1843.6140 1719.5045 104.0604 -212325.6844 18385.9654 0.0000 0.0000 34439.6409 -155248.6535 298.6784 -189688.2944 -155158.1044 299.9420 102.7387 135.0524 561273.7155 1.3126 1.3529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2990000 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: 2991000 51.7403 100.634 -56.2738 100.633 48.2721 -12.8383 -56.2747 -12.8368 -32.4704 GPRESSURE: 2991000 49.1259 97.8317 -60.3747 185.251 113.291 48.1746 -105.86 -140.492 -1.97618 PRESSAVG: 2991000 7.0327 15.7437 -9.50514 15.7437 35.5229 -4.45511 -9.50512 -4.45511 -21.7512 GPRESSAVG: 2991000 6.91802 15.8837 -9.18875 15.5569 35.5116 -4.33772 -10.044 -4.17553 -21.6117 TIMING: 2991000 CPU: 8148.92, 0.00264076/step Wall: 8148.92, 0.00264076/step, 1.47369 hours remaining, 209.324219 MB of memory in use. ENERGY: 2991000 590.0860 1783.6733 1744.1807 90.8730 -212292.4890 18371.9001 0.0000 0.0000 34733.3515 -154978.4244 301.2256 -189711.7759 -154884.3868 300.0190 22.5140 53.4804 563382.9150 6.9348 6.9393 PRESSURE: 2992000 28.9169 35.1583 -42.6249 35.1582 284.269 -97.6427 -42.6254 -97.644 55.823 GPRESSURE: 2992000 85.646 31.1896 -32.2665 61.2126 291.428 -75.1002 26.0432 -54.2124 106.781 PRESSAVG: 2992000 -4.89402 -6.94422 -6.03829 -6.94428 8.68279 38.6933 -6.03834 38.6932 -14.1817 GPRESSAVG: 2992000 -4.7959 -7.29345 -6.06711 -6.85085 8.8935 38.4849 -6.38677 38.2249 -14.3684 TIMING: 2992000 CPU: 8151.49, 0.0025673/step Wall: 8151.49, 0.0025673/step, 1.43199 hours remaining, 209.324219 MB of memory in use. ENERGY: 2992000 578.8683 1790.9039 1739.9929 102.8519 -212929.3175 18689.2259 0.0000 0.0000 34637.9980 -155389.4767 300.3987 -190027.4747 -155285.8199 299.3699 123.0031 161.2850 561549.8429 -3.4643 -3.4236 LDB: ============= START OF LOAD BALANCING ============== 8155.52 LDB: ============== END OF LOAD BALANCING =============== 8155.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8155.52 LDB: ============= START OF LOAD BALANCING ============== 8155.78 LDB: Largest compute 5842 load 0.020282 is 17.0% of average load 0.119071 LDB: Average compute 0.001348 is 1.1% of average load 0.119071 LDB: TIME 8155.78 LOAD: AVG 0.119071 MAX 0.166263 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 8155.79 LOAD: AVG 0.119071 MAX 0.166263 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.648 MB LDB: TIME 8155.79 LOAD: AVG 0.119071 MAX 0.166263 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.648 MB LDB: ============== END OF LOAD BALANCING =============== 8155.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8155.79 PRESSURE: 2993000 -201.788 -11.7257 -130.444 -11.7267 236.016 51.9064 -130.444 51.9055 66.2343 GPRESSURE: 2993000 -169.843 59.1031 -110.048 -49.9393 269.518 1.63515 -101.371 52.9297 105.032 PRESSAVG: 2993000 -22.2025 8.8569 7.07448 8.85694 31.5526 11.8417 7.07449 11.8417 21.3565 GPRESSAVG: 2993000 -22.2088 9.18404 6.56383 8.99256 31.7041 12.3025 7.28703 11.9246 21.3842 TIMING: 2993000 CPU: 8154.08, 0.00258679/step Wall: 8154.08, 0.00258679/step, 1.44213 hours remaining, 209.132812 MB of memory in use. ENERGY: 2993000 600.2811 1773.7752 1706.6673 101.6158 -212466.0235 18271.8312 0.0000 0.0000 34572.5284 -155439.3244 299.8309 -190011.8528 -155355.0570 299.1863 33.4875 68.2358 561217.0435 10.2355 10.2932 PRESSURE: 2994000 164.479 -69.0986 33.0779 -69.0988 49.0854 -1.1965 33.0773 -1.19627 -140.423 GPRESSURE: 2994000 197.047 -58.4786 13.6132 -70.8866 64.5601 77.8327 -39.1682 -31.6413 -102.57 PRESSAVG: 2994000 11.6424 12.0589 29.638 12.0589 -0.513123 -2.70726 29.638 -2.70726 -4.54482 GPRESSAVG: 2994000 11.8541 11.5575 29.7768 12.5262 -0.777382 -2.73424 29.586 -2.69663 -4.3253 TIMING: 2994000 CPU: 8156.65, 0.002568/step Wall: 8156.65, 0.002568/step, 1.43095 hours remaining, 209.132812 MB of memory in use. ENERGY: 2994000 626.7859 1807.8985 1745.0145 98.0561 -212639.4043 18332.3338 0.0000 0.0000 34564.0701 -155465.2453 299.7575 -190029.3154 -155378.1323 298.4976 24.3803 53.0122 562545.1921 2.1948 2.2505 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 2995000 WRITING COORDINATES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART COORDINATES PRESSURE: 2995000 -116.641 -1.83124 -66.3234 -1.83172 111.258 -196.744 -66.3225 -196.746 30.5714 GPRESSURE: 2995000 -119.577 4.95035 -41.0858 85.6922 141.956 -149.846 -100.732 -133.576 104.912 PRESSAVG: 2995000 11.3936 34.1093 -7.70661 34.1093 30.4916 21.6922 -7.70658 21.6922 -24.8555 GPRESSAVG: 2995000 11.2122 33.9603 -7.52053 34.0299 30.5644 21.6022 -7.30696 21.5994 -25.0406 TIMING: 2995000 CPU: 8159.27, 0.00262523/step Wall: 8159.27, 0.00262523/step, 1.46211 hours remaining, 209.257812 MB of memory in use. ENERGY: 2995000 648.1263 1788.9384 1736.5427 101.6715 -212566.1195 18379.7422 0.0000 0.0000 34587.9928 -155323.1056 299.9650 -189911.0984 -155227.0136 299.2652 8.3962 42.4302 560732.2217 5.6765 5.5787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 2995000 WRITING VELOCITIES TO RESTART FILE AT STEP 2995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 2996000 122.764 107.877 193.248 107.876 167.82 -106.028 193.248 -106.028 -178.325 GPRESSURE: 2996000 133.86 69.5531 104.255 121.342 163.562 -104.673 162.227 -86.4784 -90.8775 PRESSAVG: 2996000 -8.75501 -0.205325 -0.111173 -0.205367 6.65258 3.47486 -0.11115 3.47486 -4.81082 GPRESSAVG: 2996000 -8.66884 -0.0278667 -0.194808 -0.200575 6.65295 3.57153 -0.356163 3.83937 -4.77317 TIMING: 2996000 CPU: 8161.85, 0.00257744/step Wall: 8161.85, 0.00257744/step, 1.43478 hours remaining, 209.257812 MB of memory in use. ENERGY: 2996000 609.2948 1771.9637 1726.9050 114.2515 -212576.4387 18467.8253 0.0000 0.0000 34447.1130 -155439.0853 298.7432 -189886.1984 -155342.7348 299.3182 37.4196 68.8482 563547.0407 -2.3044 -2.2630 LDB: ============= START OF LOAD BALANCING ============== 8165.88 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8165.88 LDB: =============== DONE WITH MIGRATION ================ 8165.88 LDB: ============= START OF LOAD BALANCING ============== 8166.14 LDB: Largest compute 5842 load 0.020879 is 17.5% of average load 0.118982 LDB: Average compute 0.001344 is 1.1% of average load 0.118982 LDB: TIME 8166.14 LOAD: AVG 0.118982 MAX 0.165685 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.523 MB LDB: TIME 8166.14 LOAD: AVG 0.118982 MAX 0.165685 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: TIME 8166.14 LOAD: AVG 0.118982 MAX 0.165685 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.594 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8166.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8166.15 PRESSURE: 2997000 27.8592 14.6048 -127.983 14.606 6.78952 24.5863 -127.983 24.5858 -10.0022 GPRESSURE: 2997000 63.697 -16.166 -171.744 7.52893 49.9755 97.1301 -77.7596 63.448 9.93886 PRESSAVG: 2997000 0.770935 -7.51961 34.2382 -7.51962 44.6071 5.55781 34.2382 5.55781 -24.1822 GPRESSAVG: 2997000 0.705523 -7.13099 34.0946 -7.67339 44.8693 5.211 34.2786 5.62278 -24.0645 TIMING: 2997000 CPU: 8164.43, 0.00258508/step Wall: 8164.43, 0.00258508/step, 1.43831 hours remaining, 209.050781 MB of memory in use. ENERGY: 2997000 625.7203 1841.3974 1730.1557 99.9152 -212267.7745 18420.1600 0.0000 0.0000 34545.7634 -155004.6626 299.5988 -189550.4260 -154919.1489 299.2009 8.2155 41.2038 562522.6393 7.0653 7.1701 PRESSURE: 2998000 -240.207 -91.7747 -35.3451 -91.7748 -156.19 -50.7621 -35.3445 -50.7612 -218.742 GPRESSURE: 2998000 -247.173 -127.9 0.17263 -38.1992 -101.826 -4.78657 -80.2031 -44.5645 -158.373 PRESSAVG: 2998000 5.14944 -11.9398 -20.0851 -11.9398 3.18143 43.5648 -20.0851 43.5648 -9.37575 GPRESSAVG: 2998000 5.4638 -12.3048 -19.7486 -11.3786 3.09843 44.1857 -19.9898 43.1907 -9.46995 TIMING: 2998000 CPU: 8167, 0.00256448/step Wall: 8167, 0.00256448/step, 1.42614 hours remaining, 209.250000 MB of memory in use. ENERGY: 2998000 627.6923 1774.5126 1705.9862 110.4386 -211528.9149 17597.7071 0.0000 0.0000 34663.6455 -155048.9327 300.6211 -189712.5782 -154952.3572 300.3509 -205.0464 -169.1241 562327.5912 -0.3483 -0.3026 PRESSURE: 2999000 -155.004 6.16498 51.7214 6.16443 -8.41117 -110.119 51.7211 -110.119 -31.3801 GPRESSURE: 2999000 -85.0664 -8.62352 102.529 0.120449 28.739 -19.6154 -49.8865 -136.51 -37.7854 PRESSAVG: 2999000 -36.0269 9.24305 13.8126 9.24308 5.89815 -1.35878 13.8126 -1.35878 26.6544 GPRESSAVG: 2999000 -36.2345 9.20393 13.7152 9.10424 6.03383 -1.52983 13.9786 -1.49877 26.9116 TIMING: 2999000 CPU: 8169.57, 0.00256932/step Wall: 8169.57, 0.00256932/step, 1.42811 hours remaining, 209.250000 MB of memory in use. ENERGY: 2999000 609.6962 1764.0372 1747.2017 102.5873 -212134.4896 18064.9015 0.0000 0.0000 34502.7268 -155343.3389 299.2255 -189846.0657 -155252.6129 299.6887 -64.9317 -31.3709 561196.8072 -1.1581 -1.0963 PRESSURE: 3000000 2.43162 5.33693 -84.2477 5.33723 183.047 -145.252 -84.2472 -145.252 80.5092 GPRESSURE: 3000000 110.168 -31.7697 -72.6914 46.1408 167.229 -203.718 -121.616 -146.316 78.6479 PRESSAVG: 3000000 0.0567691 12.0422 22.4624 12.0422 45.4355 8.46154 22.4624 8.46156 -42.28 GPRESSAVG: 3000000 0.200019 12.2391 22.7671 11.8622 45.5761 8.16754 22.1894 8.66939 -42.6904 TIMING: 3000000 CPU: 8172.13, 0.00256112/step Wall: 8172.13, 0.00256112/step, 1.42285 hours remaining, 209.250000 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: 3000000 625.0061 1807.6377 1713.8125 107.2402 -212676.7084 18470.1042 0.0000 0.0000 34566.1288 -155386.7790 299.7754 -189952.9078 -155297.4414 299.0709 88.6627 118.6814 561745.7602 1.0707 1.0286 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3000000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3000000 WRITING COORDINATES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8176.18 LDB: ============== END OF LOAD BALANCING =============== 8176.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8176.18 LDB: ============= START OF LOAD BALANCING ============== 8176.44 LDB: Largest compute 5842 load 0.021067 is 17.7% of average load 0.119003 LDB: Average compute 0.001352 is 1.1% of average load 0.119003 LDB: TIME 8176.44 LOAD: AVG 0.119003 MAX 0.165095 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.277 MB LDB: TIME 8176.44 LOAD: AVG 0.119003 MAX 0.165095 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.48 MB LDB: TIME 8176.44 LOAD: AVG 0.119003 MAX 0.165095 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8176.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8176.45 PRESSURE: 3001000 -222.827 -13.3031 78.9702 -13.3033 211.719 160.567 78.9713 160.567 168.464 GPRESSURE: 3001000 -203.446 20.7835 66.0195 -82.3251 236.967 207.791 13.8828 85.7548 218.843 PRESSAVG: 3001000 -27.3813 1.5724 22.8445 1.57241 -9.04154 -8.81041 22.8445 -8.81039 41.3122 GPRESSAVG: 3001000 -27.4051 1.41416 22.4401 1.54339 -9.20306 -8.45149 23.3677 -8.71435 41.5898 TIMING: 3001000 CPU: 8174.73, 0.00260099/step Wall: 8174.73, 0.00260099/step, 1.44427 hours remaining, 208.738281 MB of memory in use. ENERGY: 3001000 611.0596 1781.3117 1730.1500 99.5672 -212606.9780 18347.8891 0.0000 0.0000 34675.7880 -155361.2125 300.7264 -190037.0004 -155263.7978 299.0365 52.4520 84.1216 560930.4556 1.6298 1.6606 PRESSURE: 3002000 89.8708 -58.1141 -0.537168 -58.1139 34.1785 -0.345204 -0.538662 -0.343979 250.482 GPRESSURE: 3002000 142.171 -155.275 11.2537 -13.853 61.0072 96.672 0.582736 18.1331 278.831 PRESSAVG: 3002000 -34.2773 12.2616 -12.3476 12.2615 35.4252 10.6148 -12.3476 10.6148 18.5403 GPRESSAVG: 3002000 -34.2933 12.3822 -11.8463 12.6084 35.4222 10.6138 -12.5929 10.5548 18.6603 TIMING: 3002000 CPU: 8177.29, 0.00256418/step Wall: 8177.29, 0.00256418/step, 1.42312 hours remaining, 208.738281 MB of memory in use. ENERGY: 3002000 604.1261 1823.6823 1718.8400 109.5328 -213197.3926 18667.0045 0.0000 0.0000 34843.2651 -155430.9418 302.1789 -190274.2069 -155336.8041 299.0972 124.8437 160.6698 560403.7769 6.5627 6.5964 PRESSURE: 3003000 -212.754 38.0823 18.9524 38.0828 9.41571 -160.308 18.952 -160.308 -97.5723 GPRESSURE: 3003000 -155.925 41.052 22.4818 107.184 -6.66584 -143.719 -48.0935 -131.952 -43.1627 PRESSAVG: 3003000 8.2059 -17.7059 -4.32989 -17.7059 -27.5901 -17.035 -4.32986 -17.035 14.6531 GPRESSAVG: 3003000 8.31623 -17.833 -4.26041 -17.7123 -27.7391 -17.4377 -4.41355 -16.5678 14.746 TIMING: 3003000 CPU: 8179.87, 0.00257584/step Wall: 8179.87, 0.00257584/step, 1.42887 hours remaining, 208.738281 MB of memory in use. ENERGY: 3003000 587.8178 1796.5380 1726.0292 87.7782 -212115.6901 18053.9317 0.0000 0.0000 34197.2055 -155666.3897 296.5759 -189863.5952 -155575.0665 298.9097 -100.3036 -68.5845 562085.7854 -1.5770 -1.5590 PRESSURE: 3004000 -107.803 119.469 -70.685 119.467 139.091 187.682 -70.6852 187.681 110.103 GPRESSURE: 3004000 -59.149 148.404 -35.6951 173.831 105.505 133.864 -42.6835 123.017 188.37 PRESSAVG: 3004000 -23.349 9.27245 -8.70053 9.27242 -12.0563 0.683892 -8.70052 0.68384 40.5795 GPRESSAVG: 3004000 -23.4565 9.32814 -9.18801 9.40088 -12.1868 0.860176 -8.69937 0.302379 40.4872 TIMING: 3004000 CPU: 8182.44, 0.00256826/step Wall: 8182.44, 0.00256826/step, 1.42396 hours remaining, 208.738281 MB of memory in use. ENERGY: 3004000 568.4657 1779.6831 1727.1098 84.0218 -212668.9655 18502.0696 0.0000 0.0000 34606.0305 -155401.5849 300.1214 -190007.6154 -155307.6083 298.1977 47.1305 78.2421 562674.9256 1.7247 1.6146 LDB: ============= START OF LOAD BALANCING ============== 8186.47 LDB: ============== END OF LOAD BALANCING =============== 8186.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8186.47 LDB: ============= START OF LOAD BALANCING ============== 8186.73 LDB: Largest compute 5842 load 0.020310 is 17.1% of average load 0.119044 LDB: Average compute 0.001355 is 1.1% of average load 0.119044 LDB: TIME 8186.73 LOAD: AVG 0.119044 MAX 0.166167 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.535 MB LDB: TIME 8186.73 LOAD: AVG 0.119044 MAX 0.166167 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: TIME 8186.73 LOAD: AVG 0.119044 MAX 0.166167 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.539 MB LDB: ============== END OF LOAD BALANCING =============== 8186.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8186.74 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3005000 WRITING COORDINATES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3005000 -209.445 143.238 -70.1664 143.238 26.1423 130.234 -70.1651 130.234 -237.878 GPRESSURE: 3005000 -258.348 156.146 -107.673 151.019 97.4081 80.9582 42.7416 109.846 -154.514 PRESSAVG: 3005000 -20.2732 3.87193 19.0855 3.87193 1.81371 -19.0757 19.0855 -19.0757 29.1504 GPRESSAVG: 3005000 -20.3913 4.11196 19.932 3.43332 1.93162 -19.3249 18.7858 -18.7537 29.14 TIMING: 3005000 CPU: 8185.28, 0.00284638/step Wall: 8185.28, 0.00284638/step, 1.57737 hours remaining, 209.136719 MB of memory in use. ENERGY: 3005000 622.0559 1773.5850 1745.4678 102.6162 -212019.8450 18077.9384 0.0000 0.0000 34487.6464 -155210.5354 299.0948 -189698.1817 -155121.7251 299.4073 -140.3933 -105.1513 561321.5257 3.5636 3.5601 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3005000 PRESSURE: 3006000 124.979 -113.529 12.7294 -113.529 173.897 -0.541773 12.7293 -0.541879 23.0617 GPRESSURE: 3006000 154.345 -120.912 53.6916 -63.7482 193.776 -63.8942 -24.5881 26.7076 79.6368 PRESSAVG: 3006000 -0.93825 -23.734 -24.2098 -23.734 22.5204 27.8906 -24.2098 27.8906 -3.57666 GPRESSAVG: 3006000 -0.613609 -23.71 -24.5897 -23.3406 22.364 28.7243 -23.7885 27.2755 -3.64427 TIMING: 3006000 CPU: 8187.89, 0.00260342/step Wall: 8187.89, 0.00260342/step, 1.442 hours remaining, 209.136719 MB of memory in use. ENERGY: 3006000 599.0524 1761.5131 1724.5726 104.6429 -212454.4493 18384.2683 0.0000 0.0000 34504.3342 -155376.0658 299.2395 -189880.4000 -155279.5024 299.2687 107.3126 142.5859 562272.9388 6.0018 6.0354 PRESSURE: 3007000 12.5119 78.6215 35.0999 78.6233 175.825 -95.6199 35.1002 -95.6218 167.568 GPRESSURE: 3007000 46.7205 149.699 -2.59068 1.51626 248.31 -73.44 42.3814 -40.5865 158.595 PRESSAVG: 3007000 -10.6825 12.8559 15.4894 12.8559 9.10896 -26.4882 15.4895 -26.4882 9.07549 GPRESSAVG: 3007000 -10.7048 12.8721 15.7034 12.6483 9.17296 -26.3787 15.1484 -26.2539 9.16123 TIMING: 3007000 CPU: 8190.46, 0.00257194/step Wall: 8190.46, 0.00257194/step, 1.42385 hours remaining, 209.136719 MB of memory in use. ENERGY: 3007000 577.6437 1756.1739 1722.7026 95.6298 -212240.0622 18327.8474 0.0000 0.0000 34578.9701 -155181.0948 299.8868 -189760.0649 -155092.2384 299.2069 118.6347 151.2086 559831.9234 2.5007 2.5431 PRESSURE: 3008000 279.424 -13.288 -72.076 -13.2865 113.765 48.0953 -72.0754 48.0962 -13.8692 GPRESSURE: 3008000 312.059 -50.9396 -80.0785 -67.0271 153.839 -13.3154 -81.4368 44.4505 6.57546 PRESSAVG: 3008000 31.6462 3.81791 -19.6901 3.81794 2.62062 7.90448 -19.6901 7.90444 -33.5108 GPRESSAVG: 3008000 31.4448 3.96209 -19.9485 4.09586 2.65384 7.53222 -19.4811 8.07472 -33.1466 TIMING: 3008000 CPU: 8193.03, 0.00256499/step Wall: 8193.03, 0.00256499/step, 1.4193 hours remaining, 209.136719 MB of memory in use. ENERGY: 3008000 613.6885 1787.7290 1703.4797 102.4444 -212211.8212 18288.7756 0.0000 0.0000 34518.4491 -155197.2550 299.3619 -189715.7041 -155105.2587 299.6748 126.4400 157.4909 560842.2279 0.2520 0.3173 LDB: ============= START OF LOAD BALANCING ============== 8197.05 LDB: ============== END OF LOAD BALANCING =============== 8197.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8197.06 LDB: ============= START OF LOAD BALANCING ============== 8197.31 LDB: Largest compute 5842 load 0.020680 is 17.4% of average load 0.119054 LDB: Average compute 0.001348 is 1.1% of average load 0.119054 LDB: TIME 8197.32 LOAD: AVG 0.119054 MAX 0.164981 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.965 MB LDB: TIME 8197.32 LOAD: AVG 0.119054 MAX 0.164981 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 8197.32 LOAD: AVG 0.119054 MAX 0.164981 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8197.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8197.32 PRESSURE: 3009000 -47.527 -72.8995 79.7765 -72.9005 -166.288 50.3591 79.7767 50.3585 -125.267 GPRESSURE: 3009000 -18.5 16.2234 61.3278 -106.354 -113.533 -1.30662 89.611 106.213 -113.501 PRESSAVG: 3009000 7.50203 7.43057 38.8117 7.4306 -23.292 13.1358 38.8117 13.1358 16.2124 GPRESSAVG: 3009000 7.79371 7.75847 38.9769 7.23628 -23.2806 12.8838 38.5715 12.8328 15.846 TIMING: 3009000 CPU: 8195.61, 0.00258053/step Wall: 8195.61, 0.00258053/step, 1.42717 hours remaining, 207.851562 MB of memory in use. ENERGY: 3009000 596.3666 1750.2065 1729.9702 105.0602 -212162.2918 17986.7624 0.0000 0.0000 34776.2748 -155217.6511 301.5979 -189993.9259 -155122.6621 299.4972 -113.0275 -81.8448 562353.8519 0.1408 0.1197 PRESSURE: 3010000 109.842 -63.9163 -14.921 -63.9155 -24.6863 34.4668 -14.9214 34.4669 -28.373 GPRESSURE: 3010000 189.651 -129.679 -40.6146 -27.4829 -47.325 38.4268 -91.9249 9.60786 10.0425 PRESSAVG: 3010000 18.3567 -14.6529 34.5799 -14.6529 2.15263 -18.2645 34.5799 -18.2645 -17.0017 GPRESSAVG: 3010000 18.2954 -15.1114 34.4196 -14.516 2.24111 -17.9296 34.7009 -17.8546 -17.0335 TIMING: 3010000 CPU: 8198.18, 0.00257328/step Wall: 8198.18, 0.00257328/step, 1.42245 hours remaining, 207.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3010000 584.9735 1769.3118 1750.4377 95.9535 -212648.0912 18400.3301 0.0000 0.0000 34596.5440 -155450.5407 300.0392 -190047.0848 -155351.2473 299.2103 18.9277 50.7895 561077.2671 1.1692 1.1677 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 -23.9032 43.0359 123.989 43.0365 -269.731 -93.4447 123.99 -93.4444 -177.356 GPRESSURE: 3011000 -27.6146 35.1555 210.136 96.6975 -220.141 -123.302 19.5478 -100.755 -136.595 PRESSAVG: 3011000 -16.3735 6.23777 -3.63516 6.23779 -27.1653 -28.1042 -3.63515 -28.1042 54.9556 GPRESSAVG: 3011000 -16.524 6.09673 -3.21323 6.75435 -27.4601 -28.4953 -3.9007 -28.095 55.5428 TIMING: 3011000 CPU: 8200.95, 0.00277022/step Wall: 8200.95, 0.00277022/step, 1.53055 hours remaining, 207.976562 MB of memory in use. ENERGY: 3011000 602.4104 1796.3038 1720.0014 98.9924 -211902.6909 17877.5978 0.0000 0.0000 34768.5307 -155038.8545 301.5307 -189807.3852 -154946.0977 299.4983 -156.9966 -128.1170 562249.5041 3.8056 3.8529 PRESSURE: 3012000 -22.6484 -175.4 127.675 -175.399 54.258 -105.436 127.674 -105.436 40.5443 GPRESSURE: 3012000 -14.6777 -145.205 217.099 -136.926 128.197 -26.6489 118.919 -102.508 40.2017 PRESSAVG: 3012000 16.7463 -5.7762 12.1002 -5.77619 0.326919 -5.61474 12.1002 -5.61478 -16.014 GPRESSAVG: 3012000 16.8714 -5.72085 11.8732 -5.68858 0.445185 -5.4269 12.2336 -5.8181 -16.6022 TIMING: 3012000 CPU: 8203.51, 0.00256084/step Wall: 8203.51, 0.00256084/step, 1.41416 hours remaining, 207.976562 MB of memory in use. ENERGY: 3012000 600.6161 1791.9624 1722.9113 104.8283 -212280.8278 18205.3950 0.0000 0.0000 34606.1575 -155248.9571 300.1225 -189855.1146 -155153.4492 300.0430 24.0513 51.2404 560441.4036 0.3531 0.2381 LDB: ============= START OF LOAD BALANCING ============== 8207.54 LDB: ============== END OF LOAD BALANCING =============== 8207.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8207.54 LDB: ============= START OF LOAD BALANCING ============== 8207.79 LDB: Largest compute 5842 load 0.020190 is 16.9% of average load 0.119152 LDB: Average compute 0.001352 is 1.1% of average load 0.119152 LDB: TIME 8207.8 LOAD: AVG 0.119152 MAX 0.165293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 8207.8 LOAD: AVG 0.119152 MAX 0.165293 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 8207.8 LOAD: AVG 0.119152 MAX 0.165293 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 8207.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8207.81 PRESSURE: 3013000 -178.156 -78.4338 12.086 -78.4346 -206.233 137.84 12.0862 137.84 -24.0867 GPRESSURE: 3013000 -126.311 -101.373 1.92597 -23.9998 -158.223 120.822 32.1601 159.276 -24.4283 PRESSAVG: 3013000 34.2321 -14.6491 3.0275 -14.6491 -22.0448 -3.81932 3.02752 -3.81934 -31.2121 GPRESSAVG: 3013000 34.0707 -14.3165 3.39427 -14.7937 -22.0444 -4.07934 3.04906 -3.94 -31.0433 TIMING: 3013000 CPU: 8206.09, 0.00258048/step Wall: 8206.09, 0.00258048/step, 1.42428 hours remaining, 209.394531 MB of memory in use. ENERGY: 3013000 577.1427 1804.6588 1740.3029 91.8387 -212388.2083 18164.0127 0.0000 0.0000 34590.9136 -155419.3389 299.9903 -190010.2525 -155331.3052 299.4341 -136.1583 -102.9875 561665.8106 -6.3416 -6.3390 PRESSURE: 3014000 -40.8074 -12.78 -124.432 -12.7797 291.266 -48.0523 -124.433 -48.0525 -1.46059 GPRESSURE: 3014000 60.5224 8.4975 -60.2349 -36.8208 305.494 -64.5975 -181.791 -8.28794 -14.1208 PRESSAVG: 3014000 6.22506 9.97588 -39.117 9.9759 -2.27671 -3.59393 -39.117 -3.59394 -2.25988 GPRESSAVG: 3014000 6.53775 9.90675 -39.4561 10.1287 -2.43873 -3.31599 -39.0399 -3.40698 -2.49147 TIMING: 3014000 CPU: 8208.66, 0.00256766/step Wall: 8208.66, 0.00256766/step, 1.41649 hours remaining, 209.394531 MB of memory in use. ENERGY: 3014000 611.8627 1774.9722 1742.3513 111.8221 -212775.7690 18403.3125 0.0000 0.0000 34431.7981 -155699.6501 298.6104 -190131.4482 -155600.1903 299.7048 82.9993 117.2987 560029.9024 0.5628 0.5359 PRESSURE: 3015000 -113.165 21.8365 -20.7637 21.8359 -95.4986 -73.831 -20.7633 -73.8308 -16.5589 GPRESSURE: 3015000 -61.4122 -14.1673 -97.1554 80.0594 -37.9835 -36.682 80.7934 -165.765 -17.2981 PRESSAVG: 3015000 -10.6274 3.69399 -2.22844 3.69398 -19.691 3.97899 -2.22843 3.97903 24.432 GPRESSAVG: 3015000 -10.7845 3.55916 -2.09794 3.93324 -19.4041 4.13843 -2.70287 3.7154 24.275 TIMING: 3015000 CPU: 8211.23, 0.00257595/step Wall: 8211.23, 0.00257595/step, 1.42035 hours remaining, 209.394531 MB of memory in use. ENERGY: 3015000 656.3748 1723.7703 1748.4781 110.7870 -212510.3865 18236.9364 0.0000 0.0000 34418.2042 -155615.8356 298.4925 -190034.0398 -155518.6188 298.4640 -75.0741 -38.8979 561084.3480 -1.9621 -1.9712 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 -111.632 94.9627 -7.4758 94.9627 -204.725 -1.56582 -7.47554 -1.56539 72.3968 GPRESSURE: 3016000 -70.5211 77.8663 18.8938 14.9796 -165.762 49.9773 -31.7032 -41.5393 95.322 PRESSAVG: 3016000 -37.1721 4.18761 -26.4189 4.18754 69.2917 -9.36883 -26.4189 -9.36883 -22.2221 GPRESSAVG: 3016000 -37.2468 4.08397 -26.0945 3.94173 69.1454 -9.16631 -26.5625 -9.16509 -21.9269 TIMING: 3016000 CPU: 8213.83, 0.00259269/step Wall: 8213.83, 0.00259269/step, 1.42886 hours remaining, 209.394531 MB of memory in use. ENERGY: 3016000 627.4431 1748.4681 1734.5589 101.0055 -212022.6249 18158.2244 0.0000 0.0000 34223.7796 -155429.1455 296.8064 -189652.9251 -155336.3126 299.2901 -81.3201 -46.9871 561735.4681 3.2992 3.3239 LDB: ============= START OF LOAD BALANCING ============== 8217.85 LDB: ============== END OF LOAD BALANCING =============== 8217.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8217.86 LDB: ============= START OF LOAD BALANCING ============== 8218.11 LDB: Largest compute 5843 load 0.020969 is 17.6% of average load 0.119010 LDB: Average compute 0.001351 is 1.1% of average load 0.119010 LDB: TIME 8218.12 LOAD: AVG 0.11901 MAX 0.162912 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.453 MB LDB: TIME 8218.12 LOAD: AVG 0.11901 MAX 0.162912 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.656 MB LDB: TIME 8218.12 LOAD: AVG 0.11901 MAX 0.162912 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8218.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8218.13 PRESSURE: 3017000 68.8832 62.6443 -68.6752 62.6439 -348.012 82.9533 -68.6739 82.9543 22.692 GPRESSURE: 3017000 127.556 17.0469 -78.6118 62.8918 -342.251 63.7635 -115.429 27.0669 49.0188 PRESSAVG: 3017000 25.0516 -8.33556 -1.71141 -8.33558 -13.2851 7.64765 -1.71139 7.64766 -28.4748 GPRESSAVG: 3017000 25.0196 -8.26953 -2.23631 -8.46642 -13.5999 7.49164 -1.58073 7.74671 -28.2464 TIMING: 3017000 CPU: 8216.41, 0.00258646/step Wall: 8216.41, 0.00258646/step, 1.42471 hours remaining, 209.132812 MB of memory in use. ENERGY: 3017000 620.2863 1692.4121 1738.0203 97.9200 -212020.1767 18095.1311 0.0000 0.0000 34704.2719 -155072.1351 300.9734 -189776.4071 -154976.9282 298.7156 -85.4790 -55.2256 562274.5802 -5.5694 -5.6089 PRESSURE: 3018000 10.2895 76.0797 21.1057 76.0787 126.342 51.9583 21.1053 51.9581 133.811 GPRESSURE: 3018000 46.8067 117.596 -52.1411 43.8045 164.034 133.402 51.0279 -16.9664 154.709 PRESSAVG: 3018000 -1.76332 4.61053 -12.9432 4.61054 -14.9225 0.611115 -12.9432 0.611107 46.2744 GPRESSAVG: 3018000 -1.82749 4.68534 -13.0961 4.90455 -14.5206 0.904577 -13.013 0.258639 46.0969 TIMING: 3018000 CPU: 8218.98, 0.00256823/step Wall: 8218.98, 0.00256823/step, 1.41395 hours remaining, 209.132812 MB of memory in use. ENERGY: 3018000 605.8659 1718.8094 1725.9949 95.8837 -212337.4712 18316.3573 0.0000 0.0000 34375.0739 -155499.4862 298.1185 -189874.5600 -155411.0294 300.0157 90.1476 121.8501 560713.9241 9.8629 9.9163 PRESSURE: 3019000 37.6989 -4.75962 70.9898 -4.75948 -161.745 -34.6847 70.9905 -34.6865 -5.25541 GPRESSURE: 3019000 27.3764 16.9966 35.714 -50.2416 -62.7146 -116.816 156.763 42.181 17.8973 PRESSAVG: 3019000 6.82712 12.8331 12.0336 12.8331 -23.887 -13.0946 12.0336 -13.0946 11.6185 GPRESSAVG: 3019000 6.9137 12.9729 12.2207 12.4605 -24.1601 -13.2293 12.2402 -12.9539 11.7854 TIMING: 3019000 CPU: 8221.55, 0.00256967/step Wall: 8221.55, 0.00256967/step, 1.41403 hours remaining, 209.132812 MB of memory in use. ENERGY: 3019000 589.2291 1747.3357 1726.6079 94.8923 -212281.9779 18226.3933 0.0000 0.0000 34343.7575 -155553.7622 297.8469 -189897.5197 -155462.3216 298.6574 -43.1005 -5.8136 560587.0602 -1.8138 -1.8204 PRESSURE: 3020000 -330.797 106.482 48.2158 106.482 85.3387 26.1109 48.2163 26.1106 -74.6478 GPRESSURE: 3020000 -251.989 114.511 56.4358 86.357 106.068 16.7396 41.6115 23.4899 -86.3975 PRESSAVG: 3020000 4.29303 -31.3213 2.82426 -31.3213 -17.1694 10.9271 2.82425 10.9271 17.8929 GPRESSAVG: 3020000 4.10849 -31.7378 2.87067 -30.8358 -16.9905 10.8417 2.39359 10.5234 17.8183 TIMING: 3020000 CPU: 8224.13, 0.00257646/step Wall: 8224.13, 0.00257646/step, 1.41705 hours remaining, 209.132812 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: 3020000 655.1465 1783.1593 1702.5275 98.2795 -212472.2275 18152.4385 0.0000 0.0000 34485.7234 -155594.9528 299.0781 -190080.6762 -155495.0290 298.6063 -106.7019 -77.4393 560109.2002 1.6722 1.6454 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3020000 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 LDB: ============= START OF LOAD BALANCING ============== 8228.44 LDB: ============== END OF LOAD BALANCING =============== 8228.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8228.45 LDB: ============= START OF LOAD BALANCING ============== 8228.71 LDB: Largest compute 5843 load 0.021721 is 18.2% of average load 0.119121 LDB: Average compute 0.001358 is 1.1% of average load 0.119121 LDB: TIME 8228.71 LOAD: AVG 0.119121 MAX 0.162524 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 8228.71 LOAD: AVG 0.119121 MAX 0.162524 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 8228.71 LOAD: AVG 0.119121 MAX 0.162524 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: ============== END OF LOAD BALANCING =============== 8228.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8228.72 PRESSURE: 3021000 -284.872 50.421 -56.6303 50.4207 -369.841 7.25252 -56.6293 7.25297 -135.91 GPRESSURE: 3021000 -267.417 17.9513 -82.564 39.7197 -333.245 -33.2405 -57.1221 -33.4628 -93.3902 PRESSAVG: 3021000 -26.3187 17.2583 25.4293 17.2584 47.1767 8.22686 25.4293 8.22683 -18.5725 GPRESSAVG: 3021000 -26.3129 17.807 25.8562 16.2924 47.2575 8.08658 25.7286 8.39908 -18.8421 TIMING: 3021000 CPU: 8227, 0.00287129/step Wall: 8227, 0.00287129/step, 1.57841 hours remaining, 208.621094 MB of memory in use. ENERGY: 3021000 606.1202 1809.9986 1718.1578 92.9030 -212053.8625 17951.5692 0.0000 0.0000 34248.2261 -155626.8876 297.0184 -189875.1137 -155540.7719 298.6908 -263.5409 -231.3507 563154.5201 0.7619 0.7008 PRESSURE: 3022000 -267.845 217.102 73.5517 217.101 -7.05879 -109.86 73.5517 -109.86 15.0838 GPRESSURE: 3022000 -297.725 226.614 50.0687 275.497 80.5785 -24.3628 83.6924 -92.4909 58.3834 PRESSAVG: 3022000 4.81689 2.13088 51.5337 2.1309 16.2452 -19.3776 51.5337 -19.3776 -5.92228 GPRESSAVG: 3022000 4.89229 2.05451 51.0821 2.53267 16.3524 -19.3882 51.5248 -19.1865 -6.08656 TIMING: 3022000 CPU: 8229.56, 0.00256377/step Wall: 8229.56, 0.00256377/step, 1.40865 hours remaining, 208.621094 MB of memory in use. ENERGY: 3022000 604.7001 1773.3727 1746.9060 121.7783 -212529.3503 18256.7006 0.0000 0.0000 34513.9574 -155511.9353 299.3229 -190025.8927 -155421.0205 298.6609 -86.6067 -52.9212 561610.9204 5.0466 5.0527 PRESSURE: 3023000 197.225 -19.0793 78.2413 -19.0796 51.6723 112.175 78.2417 112.174 179.848 GPRESSURE: 3023000 249.899 -13.2141 12.0044 -106.149 108.306 78.6305 65.7517 45.2573 187.06 PRESSAVG: 3023000 17.9443 3.61243 11.4402 3.61238 1.62928 -14.5809 11.4401 -14.5809 -32.1049 GPRESSAVG: 3023000 17.7212 3.39068 11.6284 3.2269 1.34608 -14.8024 11.7292 -14.5482 -31.6557 TIMING: 3023000 CPU: 8232.14, 0.00257653/step Wall: 8232.14, 0.00257653/step, 1.41494 hours remaining, 208.621094 MB of memory in use. ENERGY: 3023000 582.4833 1786.2262 1703.9643 107.3403 -212558.5609 18535.5007 0.0000 0.0000 34320.3588 -155522.6873 297.6439 -189843.0461 -155430.1695 298.4000 142.9152 181.7549 562925.2252 -4.1771 -4.1961 PRESSURE: 3024000 129.696 -29.1644 -17.7309 -29.1637 -40.143 -139.058 -17.7314 -139.057 335.221 GPRESSURE: 3024000 161.354 -17.3079 -42.8044 -28.1474 -1.18119 -184.452 -46.7912 -73.9909 367.228 PRESSAVG: 3024000 -31.3566 -33.3974 -0.248194 -33.3973 41.0671 1.21197 -0.248165 1.21198 -0.486482 GPRESSAVG: 3024000 -31.5219 -33.6192 -0.145336 -33.2355 41.1575 0.963474 -0.675847 1.0469 -0.378293 TIMING: 3024000 CPU: 8234.71, 0.00257299/step Wall: 8234.71, 0.00257299/step, 1.41228 hours remaining, 208.621094 MB of memory in use. ENERGY: 3024000 577.5139 1800.5268 1731.6367 108.3588 -212512.9669 18409.9407 0.0000 0.0000 34272.0366 -155612.9536 297.2249 -189884.9901 -155526.3778 298.7841 141.5912 175.8001 560408.9422 3.0747 3.0858 LDB: ============= START OF LOAD BALANCING ============== 8238.74 LDB: ============== END OF LOAD BALANCING =============== 8238.74 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8238.74 LDB: ============= START OF LOAD BALANCING ============== 8239 LDB: Largest compute 5843 load 0.022111 is 18.6% of average load 0.119038 LDB: Average compute 0.001355 is 1.1% of average load 0.119038 LDB: TIME 8239 LOAD: AVG 0.119038 MAX 0.162357 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 8239 LOAD: AVG 0.119038 MAX 0.162357 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 8239 LOAD: AVG 0.119038 MAX 0.162357 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: ============== END OF LOAD BALANCING =============== 8239 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8239.01 PRESSURE: 3025000 -204.756 -23.5871 -18.2304 -23.5869 -104.314 44.1173 -18.2307 44.1168 -141.477 GPRESSURE: 3025000 -165.152 -17.9045 32.7463 -7.77815 -45.4584 43.3143 -76.1214 14.9445 -127.4 PRESSAVG: 3025000 -9.01136 3.1994 18.4562 3.19942 6.98637 2.85924 18.4562 2.85921 13.9834 GPRESSAVG: 3025000 -8.72277 3.3613 18.6878 3.11999 6.86332 3.09533 18.4241 2.87701 13.7226 TIMING: 3025000 CPU: 8237.3, 0.00258395/step Wall: 8237.3, 0.00258395/step, 1.41758 hours remaining, 210.605469 MB of memory in use. ENERGY: 3025000 584.3578 1829.7632 1713.3613 107.4337 -212391.1502 18100.8033 0.0000 0.0000 34357.2230 -155698.2078 297.9637 -190055.4308 -155608.2059 298.8264 -150.1822 -112.6700 561414.1013 3.9861 3.9544 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3025000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3025000 WRITING COORDINATES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3025000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3026000 131.428 -135.493 40.8161 -135.494 146.27 -2.31528 40.8161 -2.31405 165.173 GPRESSURE: 3026000 200.923 -129.546 18.6575 -104.962 194.05 -38.3228 119.387 -17.0408 151.831 PRESSAVG: 3026000 -30.1928 5.18362 36.2907 5.18365 19.3176 0.178868 36.2906 0.178854 6.14275 GPRESSAVG: 3026000 -30.127 5.29754 36.1092 5.54006 19.1657 0.592497 36.0245 0.129342 6.26569 TIMING: 3026000 CPU: 8239.9, 0.00260819/step Wall: 8239.9, 0.00260819/step, 1.43016 hours remaining, 210.605469 MB of memory in use. ENERGY: 3026000 623.0669 1846.4790 1753.3079 110.7429 -213084.9859 18540.7462 0.0000 0.0000 34299.3270 -155911.3158 297.4616 -190210.6429 -155813.4743 297.6667 147.6237 182.2682 559969.8583 -1.5775 -1.5652 PRESSURE: 3027000 -19.5991 -0.602154 101.772 -0.601888 153.608 90.3006 101.771 90.3 -129.676 GPRESSURE: 3027000 17.6332 -112.514 47.6811 -19.1291 194.161 -26.1565 148.418 -22.6339 -98.476 PRESSAVG: 3027000 -33.2874 14.0498 10.6512 14.0498 12.2951 -12.7331 10.6512 -12.7331 17.6891 GPRESSAVG: 3027000 -33.4361 13.8522 10.7265 13.9345 12.1744 -12.5734 11.0313 -13.1686 17.9004 TIMING: 3027000 CPU: 8242.48, 0.00257732/step Wall: 8242.48, 0.00257732/step, 1.41252 hours remaining, 210.605469 MB of memory in use. ENERGY: 3027000 606.4501 1786.9149 1749.0195 99.2327 -212893.7543 18487.2417 0.0000 0.0000 34277.3579 -155887.5376 297.2710 -190164.8955 -155795.6181 297.2543 1.4444 37.7729 562003.2999 -1.1010 -1.1204 PRESSURE: 3028000 200.31 48.1859 13.3028 48.1856 4.09041 -168.212 13.3024 -168.212 -63.6859 GPRESSURE: 3028000 299.14 37.4862 2.73582 123.261 -38.2695 -96.0833 56.4562 -154.605 -15.9235 PRESSAVG: 3028000 -11.5242 -29.9671 4.28057 -29.9671 11.7963 21.3591 4.2806 21.3591 12.1684 GPRESSAVG: 3028000 -11.5297 -29.6104 4.10381 -30.0031 11.8081 21.2906 4.24531 21.9645 11.9896 TIMING: 3028000 CPU: 8245.05, 0.00257114/step Wall: 8245.05, 0.00257114/step, 1.40842 hours remaining, 210.605469 MB of memory in use. ENERGY: 3028000 588.6261 1789.1642 1724.7112 96.3000 -212533.7932 18293.8226 0.0000 0.0000 34350.8542 -155690.3149 297.9084 -190041.1691 -155600.6307 298.0255 46.9050 81.6490 560456.5544 4.1469 4.0893 LDB: ============= START OF LOAD BALANCING ============== 8249.08 LDB: ============== END OF LOAD BALANCING =============== 8249.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8249.08 LDB: ============= START OF LOAD BALANCING ============== 8249.34 LDB: Largest compute 5843 load 0.021129 is 17.7% of average load 0.119105 LDB: Average compute 0.001350 is 1.1% of average load 0.119105 LDB: TIME 8249.34 LOAD: AVG 0.119105 MAX 0.166483 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.762 MB LDB: TIME 8249.34 LOAD: AVG 0.119105 MAX 0.166483 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 8249.34 LOAD: AVG 0.119105 MAX 0.166483 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8249.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8249.35 PRESSURE: 3029000 21.6407 172.833 -75.5947 172.834 47.8269 -38.7113 -75.5953 -38.7112 105.32 GPRESSURE: 3029000 96.4553 210.572 -114.169 126.127 106.06 50.8156 -113.476 -99.7094 82.4445 PRESSAVG: 3029000 -8.34283 -1.63419 -5.48765 -1.63421 -7.64257 -12.614 -5.48766 -12.614 27.6641 GPRESSAVG: 3029000 -8.68839 -2.11351 -5.03174 -1.51016 -7.56496 -12.6889 -5.77339 -12.8179 27.9507 TIMING: 3029000 CPU: 8247.64, 0.00258644/step Wall: 8247.64, 0.00258644/step, 1.41608 hours remaining, 208.421875 MB of memory in use. ENERGY: 3029000 571.3754 1778.9323 1756.4989 90.3619 -213059.2267 18490.0059 0.0000 0.0000 34415.0467 -155957.0055 298.4651 -190372.0523 -155865.0025 298.1127 58.2626 94.9866 561344.5071 3.8929 3.8991 PRESSURE: 3030000 -380.198 -16.8294 -91.4728 -16.8289 33.3876 -157.625 -91.4726 -157.625 -291.909 GPRESSURE: 3030000 -357.775 -32.6684 -84.0934 -16.9738 50.5571 -191.967 -143.877 -93.5515 -237.567 PRESSAVG: 3030000 24.4485 -40.8866 -1.32191 -40.8866 -1.77843 -17.4677 -1.32188 -17.4677 -15.0958 GPRESSAVG: 3030000 24.8761 -40.4951 -1.4899 -40.7886 -2.13332 -17.8556 -1.49543 -16.9298 -15.2681 TIMING: 3030000 CPU: 8250.21, 0.00257048/step Wall: 8250.21, 0.00257048/step, 1.40662 hours remaining, 208.621094 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: 3030000 613.1215 1852.3872 1691.7520 89.4649 -212599.8478 18164.0294 0.0000 0.0000 34414.6287 -155774.4641 298.4615 -190189.0928 -155679.0445 297.8873 -212.9064 -181.5949 561301.3343 2.5248 2.4916 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3030000 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: 3031000 -52.7402 -25.3116 55.5927 -25.3115 -95.5265 -15.5746 55.5929 -15.5725 98.4082 GPRESSURE: 3031000 -9.44715 -59.7686 83.2771 -5.51257 -103.04 10.2719 43.7446 44.0049 160.907 PRESSAVG: 3031000 17.543 -25.6778 35.3298 -25.6778 -15.0176 -6.65715 35.3298 -6.65723 14.6883 GPRESSAVG: 3031000 17.4474 -26.1797 35.2959 -25.444 -14.9398 -6.25053 35.654 -7.21983 14.8266 TIMING: 3031000 CPU: 8253.07, 0.00285788/step Wall: 8253.07, 0.00285788/step, 1.5631 hours remaining, 208.621094 MB of memory in use. ENERGY: 3031000 593.0732 1798.6779 1735.8121 88.3486 -212459.4591 18265.3203 0.0000 0.0000 34284.1382 -155694.0888 297.3298 -189978.2270 -155596.2370 298.7328 -16.6195 16.1400 560240.9508 5.7379 5.7781 PRESSURE: 3032000 -237.326 43.52 3.49186 43.5208 1.8116 43.8323 3.49308 43.8321 -45.2257 GPRESSURE: 3032000 -257.326 -8.99177 -8.70307 77.7871 93.903 33.2589 -30.0362 -22.1917 -19.1967 PRESSAVG: 3032000 -10.2563 -39.9827 31.7676 -39.9827 4.99379 -16.056 31.7676 -16.056 14.5309 GPRESSAVG: 3032000 -9.96421 -40.0483 31.8291 -40.0444 5.1542 -16.154 31.9505 -16.0773 14.2373 TIMING: 3032000 CPU: 8255.65, 0.00258362/step Wall: 8255.65, 0.00258362/step, 1.41238 hours remaining, 208.621094 MB of memory in use. ENERGY: 3032000 593.6098 1805.5836 1749.5191 98.1650 -212281.2869 18089.3583 0.0000 0.0000 34504.2488 -155440.8023 299.2387 -189945.0510 -155347.8491 298.2098 -93.5800 -60.8732 561683.5372 3.0895 3.1424 LDB: ============= START OF LOAD BALANCING ============== 8259.68 LDB: ============== END OF LOAD BALANCING =============== 8259.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8259.68 LDB: ============= START OF LOAD BALANCING ============== 8259.94 LDB: Largest compute 5843 load 0.021229 is 17.8% of average load 0.119118 LDB: Average compute 0.001352 is 1.1% of average load 0.119118 LDB: TIME 8259.95 LOAD: AVG 0.119118 MAX 0.163728 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 8259.95 LOAD: AVG 0.119118 MAX 0.163728 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: TIME 8259.95 LOAD: AVG 0.119118 MAX 0.163728 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: ============== END OF LOAD BALANCING =============== 8259.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8259.95 PRESSURE: 3033000 48.1212 67.8855 -8.47797 67.8858 -345.671 -45.4008 -8.47898 -45.3999 -116.24 GPRESSURE: 3033000 78.543 34.0728 -5.45926 -41.1398 -317.709 49.0907 6.96231 -53.1576 -94.9954 PRESSAVG: 3033000 -7.28331 -8.77504 -11.4014 -8.77506 25.6909 -8.88171 -11.4015 -8.8817 -19.5449 GPRESSAVG: 3033000 -7.52269 -8.52393 -11.2089 -8.76366 25.7984 -8.87394 -11.7075 -8.3775 -19.459 TIMING: 3033000 CPU: 8258.24, 0.00258917/step Wall: 8258.24, 0.00258917/step, 1.4147 hours remaining, 208.671875 MB of memory in use. ENERGY: 3033000 606.5191 1786.2244 1758.5661 102.6090 -211808.5648 18065.9968 0.0000 0.0000 34657.7986 -154830.8508 300.5704 -189488.6494 -154735.0404 299.7869 -137.9300 -111.3872 563421.8296 -0.3791 -0.3944 PRESSURE: 3034000 -179.781 -34.7954 77.5907 -34.7958 -293.748 33.8861 77.5908 33.8868 125.693 GPRESSURE: 3034000 -160.164 -11.4262 83.18 -53.6251 -206.82 91.4749 50.7325 -19.4047 108.549 PRESSAVG: 3034000 4.50355 8.76351 -6.25434 8.76349 -9.6637 17.4401 -6.25434 17.44 1.89938 GPRESSAVG: 3034000 4.67351 9.0372 -6.10485 8.74644 -9.71481 17.989 -6.63899 16.51 1.85701 TIMING: 3034000 CPU: 8260.81, 0.00257023/step Wall: 8260.81, 0.00257024/step, 1.40363 hours remaining, 208.875000 MB of memory in use. ENERGY: 3034000 605.5291 1821.5666 1742.1975 105.5784 -212048.6472 18047.8835 0.0000 0.0000 34691.5903 -155034.3018 300.8635 -189725.8920 -154938.0008 299.8971 -115.9455 -86.1448 562429.5852 -1.0869 -1.0614 PRESSURE: 3035000 81.7748 12.3565 -78.8807 12.3576 96.038 194.079 -78.8812 194.078 98.9213 GPRESSURE: 3035000 128.067 2.35516 -127.255 7.89348 143.887 187.362 -99.2944 173.027 104.944 PRESSAVG: 3035000 -21.7991 -12.5008 -14.6791 -12.5008 15.4534 2.32072 -14.6791 2.32076 20.1289 GPRESSAVG: 3035000 -21.8856 -12.8436 -14.7878 -12.5463 15.2612 1.87439 -14.0289 2.79824 20.5349 TIMING: 3035000 CPU: 8263.39, 0.00257668/step Wall: 8263.39, 0.00257668/step, 1.40644 hours remaining, 208.875000 MB of memory in use. ENERGY: 3035000 630.3955 1801.5561 1720.5236 105.3679 -212586.4254 18550.5638 0.0000 0.0000 34568.6117 -155209.4068 299.7969 -189778.0184 -155117.8752 299.6901 92.2447 125.6328 562095.3922 4.5944 4.6368 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 -314.391 -21.9292 45.6191 -21.9285 123.431 142.914 45.6198 142.914 -29.1017 GPRESSURE: 3036000 -273.264 -67.5951 120.712 52.9835 124.728 147.815 -42.1456 187.488 30.4056 PRESSAVG: 3036000 48.8891 15.3258 -7.72465 15.3259 -20.1649 38.3057 -7.72469 38.3057 -26.9655 GPRESSAVG: 3036000 49.0227 15.2883 -7.6612 15.4821 -20.1418 38.3066 -7.81529 38.3357 -27.0703 TIMING: 3036000 CPU: 8266.7, 0.00331189/step Wall: 8266.7, 0.00331189/step, 1.80682 hours remaining, 208.875000 MB of memory in use. ENERGY: 3036000 598.2228 1772.3499 1741.6507 100.5828 -212230.8137 18156.0085 0.0000 0.0000 34557.0190 -155304.9800 299.6964 -189861.9990 -155204.3061 299.1143 -73.3539 -39.3766 562254.6892 0.5863 0.6035 LDB: ============= START OF LOAD BALANCING ============== 8270.73 LDB: ============== END OF LOAD BALANCING =============== 8270.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8270.73 LDB: ============= START OF LOAD BALANCING ============== 8270.99 LDB: Largest compute 5843 load 0.020936 is 17.6% of average load 0.119071 LDB: Average compute 0.001353 is 1.1% of average load 0.119071 LDB: TIME 8270.99 LOAD: AVG 0.119071 MAX 0.165782 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 8270.99 LOAD: AVG 0.119071 MAX 0.165782 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 8270.99 LOAD: AVG 0.119071 MAX 0.165782 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: ============== END OF LOAD BALANCING =============== 8270.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8271 PRESSURE: 3037000 -220.124 8.06343 -13.1999 8.06342 171.861 -36.2037 -13.1992 -36.2054 54.0928 GPRESSURE: 3037000 -113.854 -4.92012 -29.8583 27.1415 163.888 -50.4779 -37.6844 16.1353 56.3063 PRESSAVG: 3037000 3.2667 4.42948 46.8387 4.42947 13.2008 35.6193 46.8388 35.6193 -1.34841 GPRESSAVG: 3037000 3.05702 4.613 46.5387 4.26921 13.201 35.6145 46.672 35.8647 -1.18682 TIMING: 3037000 CPU: 8269.28, 0.00258515/step Wall: 8269.28, 0.00258515/step, 1.40962 hours remaining, 208.937500 MB of memory in use. ENERGY: 3037000 615.1988 1795.2625 1764.2520 110.5771 -212406.7862 18375.6165 0.0000 0.0000 34461.3420 -155284.5374 298.8666 -189745.8794 -155198.8560 299.1738 1.9431 35.4468 561892.8731 5.0397 5.0237 PRESSURE: 3038000 -217.095 49.9267 -63.8342 49.9272 -139.746 70.564 -63.8331 70.5648 -227.485 GPRESSURE: 3038000 -203.029 30.4533 -109.208 24.4297 -165.883 41.3515 11.2059 29.7433 -120.517 PRESSAVG: 3038000 15.9752 -34.4372 -14.8541 -34.4372 10.3114 -5.33418 -14.8541 -5.3342 -48.506 GPRESSAVG: 3038000 16.1831 -34.2676 -14.6057 -34.5824 10.0612 -5.32442 -14.8023 -5.48088 -48.3805 TIMING: 3038000 CPU: 8271.86, 0.00257285/step Wall: 8271.86, 0.00257285/step, 1.4022 hours remaining, 208.937500 MB of memory in use. ENERGY: 3038000 609.8264 1871.2877 1722.2221 107.4921 -211462.3042 17868.9554 0.0000 0.0000 34162.1308 -155120.3897 296.2717 -189282.5204 -155030.2166 298.9577 -194.7755 -163.1427 563120.3145 -7.4065 -7.3787 PRESSURE: 3039000 118.282 15.9767 -170.284 15.9774 7.09738 142.165 -170.283 142.166 386.58 GPRESSURE: 3039000 158.264 -20.8653 -158.471 8.19103 65.6663 198.037 -45.9866 9.66623 395.067 PRESSAVG: 3039000 -0.662928 -7.56123 1.31345 -7.56121 -4.40171 18.3842 1.31346 18.3842 -33.1281 GPRESSAVG: 3039000 -0.559713 -8.01193 1.39745 -7.58617 -4.31355 18.4147 1.40535 18.5252 -33.1303 TIMING: 3039000 CPU: 8274.42, 0.0025676/step Wall: 8274.42, 0.0025676/step, 1.39863 hours remaining, 208.937500 MB of memory in use. ENERGY: 3039000 577.5279 1790.6107 1725.2925 92.6291 -212624.8891 18418.5046 0.0000 0.0000 34643.2970 -155377.0272 300.4446 -190020.3243 -155280.2646 299.1125 170.6530 206.3324 560133.2834 -12.7309 -12.6678 WRITING VELOCITIES TO RESTART FILE AT STEP 3040000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3040000 -291.155 -52.4758 -16.9877 -52.4753 -198.447 56.102 -16.9882 56.1009 -119.06 GPRESSURE: 3040000 -212.213 -32.4022 -34.7888 -16.9084 -209.731 37.9459 77.6973 79.403 -81.3614 PRESSAVG: 3040000 13.0909 -1.55062 2.37086 -1.55063 14.1522 -12.6222 2.37084 -12.6222 -25.0743 GPRESSAVG: 3040000 13.0221 -1.31491 1.90344 -1.57712 14.2656 -12.627 2.57126 -12.7953 -24.9384 TIMING: 3040000 CPU: 8277, 0.00257452/step Wall: 8277, 0.00257452/step, 1.40168 hours remaining, 208.937500 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: 3040000 586.2966 1763.9623 1728.9571 91.3407 -212539.9616 18072.3771 0.0000 0.0000 34457.7690 -155839.2588 298.8356 -190297.0278 -155753.5208 298.5073 -202.8872 -167.7682 561405.9247 0.7229 0.7831 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 LDB: ============= START OF LOAD BALANCING ============== 8281.05 LDB: ============== END OF LOAD BALANCING =============== 8281.05 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8281.05 LDB: ============= START OF LOAD BALANCING ============== 8281.31 LDB: Largest compute 5842 load 0.020195 is 17.0% of average load 0.118909 LDB: Average compute 0.001355 is 1.1% of average load 0.118909 LDB: TIME 8281.32 LOAD: AVG 0.118909 MAX 0.16528 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.488 MB LDB: TIME 8281.32 LOAD: AVG 0.118909 MAX 0.16528 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: TIME 8281.32 LOAD: AVG 0.118909 MAX 0.16528 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.488 MB LDB: ============== END OF LOAD BALANCING =============== 8281.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8281.32 PRESSURE: 3041000 -188.822 -160.53 -101.485 -160.53 -165.373 -61.5784 -101.483 -61.5776 24.6337 GPRESSURE: 3041000 -106.157 -115.219 -20.1444 -232.962 -150.266 -43.2425 -152.538 63.379 33.6228 PRESSAVG: 3041000 16.4364 13.6921 12.1157 13.6921 -34.9924 5.48731 12.1157 5.48727 9.24701 GPRESSAVG: 3041000 16.6236 13.6652 12.5005 13.9977 -34.8057 5.62341 11.8268 5.87398 9.03748 TIMING: 3041000 CPU: 8279.6, 0.00260338/step Wall: 8279.6, 0.00260338/step, 1.41668 hours remaining, 210.031250 MB of memory in use. ENERGY: 3041000 639.0550 1730.8666 1738.7389 102.2796 -212547.7963 18240.0159 0.0000 0.0000 34167.8862 -155928.9540 296.3216 -190096.8403 -155831.1039 298.2632 -109.8536 -74.2670 560416.1359 -3.1030 -3.0482 PRESSURE: 3042000 -308.653 9.55542 -57.1725 9.55646 -351.596 45.1495 -57.1729 45.1492 31.4523 GPRESSURE: 3042000 -320.096 -41.4374 -65.7351 1.35678 -251.795 135.633 14.2644 9.96608 46.0355 PRESSAVG: 3042000 -0.668675 -7.04854 33.0596 -7.04848 -11.6471 -8.02881 33.0596 -8.02882 9.37189 GPRESSAVG: 3042000 -0.851604 -7.01053 33.0332 -7.21706 -11.5152 -8.47463 32.9656 -7.99887 9.26832 TIMING: 3042000 CPU: 8282.17, 0.00256922/step Wall: 8282.17, 0.00256922/step, 1.39737 hours remaining, 210.031250 MB of memory in use. ENERGY: 3042000 609.6118 1834.4773 1723.4152 89.5806 -212184.2833 17981.5925 0.0000 0.0000 34496.4804 -155449.1256 299.1714 -189945.6060 -155359.5421 298.3754 -209.5990 -175.2849 562596.6764 -0.9813 -1.0328 PRESSURE: 3043000 40.791 66.8056 159.737 66.8042 -219.559 64.977 159.736 64.9762 -33.0016 GPRESSURE: 3043000 47.5465 16.7973 217.625 122.902 -160.845 27.7588 74.0552 66.4516 -5.01603 PRESSAVG: 3043000 -24.5201 -34.824 10.7455 -34.824 9.86439 3.46424 10.7455 3.46426 30.5335 GPRESSAVG: 3043000 -24.5147 -34.3903 10.7694 -34.8289 9.67693 3.84192 10.9214 2.96931 30.6377 TIMING: 3043000 CPU: 8284.74, 0.00256876/step Wall: 8284.74, 0.00256876/step, 1.39641 hours remaining, 210.031250 MB of memory in use. ENERGY: 3043000 612.5121 1843.1430 1728.8801 104.4470 -212377.1871 18298.1885 0.0000 0.0000 34561.3831 -155228.6333 299.7342 -189790.0164 -155141.3801 299.2121 -70.5898 -39.4383 562382.6632 5.2926 5.2667 PRESSURE: 3044000 263.033 94.3363 -103.649 94.3365 140.13 -92.6205 -103.649 -92.6228 -201.672 GPRESSURE: 3044000 279.592 85.2616 -50.2307 97.4559 103.585 -82.4438 -179.476 -114.964 -79.4663 PRESSAVG: 3044000 18.2956 -24.3548 -7.29841 -24.3548 36.2356 -15.1394 -7.2984 -15.1394 -37.9192 GPRESSAVG: 3044000 18.2967 -24.4676 -7.45749 -24.5624 36.1954 -14.7973 -7.12437 -15.1534 -37.8986 TIMING: 3044000 CPU: 8287.3, 0.00255849/step Wall: 8287.3, 0.00255849/step, 1.39012 hours remaining, 210.031250 MB of memory in use. ENERGY: 3044000 572.8491 1768.0329 1732.2097 101.4006 -212144.3593 18196.2082 0.0000 0.0000 34350.5755 -155423.0832 297.9060 -189773.6587 -155329.9061 298.8154 67.1636 101.2367 561582.1915 5.5373 5.5312 LDB: ============= START OF LOAD BALANCING ============== 8291.33 LDB: ============== END OF LOAD BALANCING =============== 8291.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8291.33 LDB: ============= START OF LOAD BALANCING ============== 8291.59 LDB: Largest compute 5842 load 0.021837 is 18.3% of average load 0.119131 LDB: Average compute 0.001355 is 1.1% of average load 0.119131 LDB: TIME 8291.59 LOAD: AVG 0.119131 MAX 0.166321 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.246 MB LDB: TIME 8291.59 LOAD: AVG 0.119131 MAX 0.166321 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.266 MB LDB: TIME 8291.59 LOAD: AVG 0.119131 MAX 0.166321 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.266 MB LDB: ============== END OF LOAD BALANCING =============== 8291.59 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8291.6 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 -3.72353 -100.891 45.9148 -100.892 -156.86 9.16646 45.9141 9.16726 -361.293 GPRESSURE: 3045000 6.56292 -12.9836 75.1947 -192.837 -84.1335 19.1806 39.2858 -22.4863 -336.24 PRESSAVG: 3045000 23.7145 -16.315 -13.6472 -16.315 0.335966 8.30557 -13.6472 8.30555 -27.7426 GPRESSAVG: 3045000 23.8811 -16.5782 -13.3159 -16.0613 0.535038 7.86618 -13.7677 8.29097 -27.9067 TIMING: 3045000 CPU: 8289.92, 0.0026172/step Wall: 8289.92, 0.0026172/step, 1.42128 hours remaining, 208.281250 MB of memory in use. ENERGY: 3045000 619.1843 1774.7612 1729.7482 93.6476 -212015.4840 18010.7659 0.0000 0.0000 34372.0314 -155415.3454 298.0921 -189787.3768 -155327.3759 299.1197 -173.9588 -137.9368 561565.2627 -1.2307 -1.1635 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3045000 PRESSURE: 3046000 -45.769 -43.5992 101.638 -43.5991 -86.3524 44.5764 101.638 44.5754 151.348 GPRESSURE: 3046000 59.3032 26.0516 53.1233 -4.52778 -121.871 -28.8459 165.487 58.4966 185.012 PRESSAVG: 3046000 3.09589 39.1709 -4.0562 39.1709 21.0464 16.4268 -4.05619 16.4268 -31.4566 GPRESSAVG: 3046000 3.41411 39.3818 -4.52134 38.823 20.6857 16.5597 -4.02622 16.7517 -31.5141 TIMING: 3046000 CPU: 8292.49, 0.00257382/step Wall: 8292.49, 0.00257382/step, 1.39701 hours remaining, 208.281250 MB of memory in use. ENERGY: 3046000 571.6774 1792.5364 1727.2537 86.2340 -212243.7051 18134.1598 0.0000 0.0000 34278.1233 -155653.7204 297.2777 -189931.8437 -155560.1908 298.8496 6.4090 40.8147 561050.8517 -2.4381 -2.4714 PRESSURE: 3047000 217.434 -0.716404 -56.49 -0.715728 -63.4245 26.2993 -56.4886 26.3004 -59.9514 GPRESSURE: 3047000 234.188 -40.7134 -108.245 65.1073 9.86041 29.5428 -133.385 -32.8612 -40.0665 PRESSAVG: 3047000 32.2505 26.6759 9.40246 26.6759 -29.3013 -12.1792 9.40249 -12.1792 1.83088 GPRESSAVG: 3047000 32.4622 26.2635 9.8222 27.035 -29.111 -11.9443 9.16623 -12.5295 1.81412 TIMING: 3047000 CPU: 8295.06, 0.00256875/step Wall: 8295.06, 0.00256875/step, 1.39355 hours remaining, 208.281250 MB of memory in use. ENERGY: 3047000 617.3831 1815.5182 1713.5900 101.5211 -212934.1697 18382.1696 0.0000 0.0000 34558.0401 -155745.9475 299.7052 -190303.9876 -155655.3318 298.4213 31.3528 67.9939 560568.2750 1.5934 1.7218 PRESSURE: 3048000 -39.72 49.208 -8.94013 49.2062 55.5207 167.686 -8.94114 167.687 -61.9185 GPRESSURE: 3048000 67.5529 -12.414 2.41446 72.9478 99.2546 167.944 -68.5562 147.637 -113.116 PRESSAVG: 3048000 -1.89373 10.0963 -13.5477 10.0963 -0.36961 36.135 -13.5477 36.135 11.2702 GPRESSAVG: 3048000 -1.92845 10.3338 -13.6174 10.0923 -0.539902 35.54 -13.0948 36.3942 11.3136 TIMING: 3048000 CPU: 8297.61, 0.00255453/step Wall: 8297.61, 0.00255453/step, 1.38512 hours remaining, 208.281250 MB of memory in use. ENERGY: 3048000 617.5173 1842.3965 1711.7963 108.2182 -212858.5531 18408.1321 0.0000 0.0000 34392.1304 -155778.3622 298.2664 -190170.4927 -155693.3466 298.1827 -15.3726 17.8971 560556.8395 3.0023 2.9484 LDB: ============= START OF LOAD BALANCING ============== 8301.64 LDB: ============== END OF LOAD BALANCING =============== 8301.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8301.64 LDB: ============= START OF LOAD BALANCING ============== 8301.9 LDB: Largest compute 5842 load 0.021114 is 17.7% of average load 0.119064 LDB: Average compute 0.001351 is 1.1% of average load 0.119064 LDB: TIME 8301.9 LOAD: AVG 0.119064 MAX 0.166271 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.109 MB LDB: TIME 8301.9 LOAD: AVG 0.119064 MAX 0.166271 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.129 MB LDB: TIME 8301.9 LOAD: AVG 0.119064 MAX 0.166271 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.129 MB LDB: ============== END OF LOAD BALANCING =============== 8301.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8301.91 PRESSURE: 3049000 13.9961 -16.801 -69.6018 -16.8001 -42.2885 -97.8102 -69.5998 -97.8096 74.5531 GPRESSURE: 3049000 12.9704 -22.1853 -50.7521 12.1069 -16.2487 -133.876 -76.4822 -42.5143 151.721 PRESSAVG: 3049000 7.96514 10.8073 19.6686 10.8073 -10.9897 -26.5776 19.6686 -26.5776 16.2128 GPRESSAVG: 3049000 7.70819 10.7673 19.8502 10.8506 -10.72 -26.1201 19.1273 -26.7151 16.1336 TIMING: 3049000 CPU: 8300.19, 0.00257548/step Wall: 8300.19, 0.00257548/step, 1.39577 hours remaining, 207.910156 MB of memory in use. ENERGY: 3049000 599.2340 1840.6955 1702.8456 94.8926 -212333.4952 18174.0770 0.0000 0.0000 34369.8495 -155551.9010 298.0732 -189921.7504 -155456.2128 298.7101 15.4202 49.4810 561708.4785 4.3961 4.3739 PRESSURE: 3050000 11.4035 11.1951 174.343 11.1946 61.7123 157.71 174.344 157.71 98.5608 GPRESSURE: 3050000 70.7779 37.8654 72.7257 78.2847 127.942 162.905 215.578 210.47 80.7296 PRESSAVG: 3050000 -34.6805 -33.7295 11.5627 -33.7294 16.5657 35.5882 11.5627 35.5882 15.896 GPRESSAVG: 3050000 -34.8149 -33.4038 10.9897 -33.7814 16.6157 35.2318 12.4578 35.527 16.1381 TIMING: 3050000 CPU: 8302.76, 0.0025673/step Wall: 8302.76, 0.0025673/step, 1.39062 hours remaining, 207.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3050000 628.5218 1776.5797 1711.6719 99.9820 -213173.3627 18817.4416 0.0000 0.0000 34476.5455 -155662.6202 298.9985 -190139.1658 -155571.7365 298.2976 57.2255 93.1499 561864.3273 -0.7396 -0.6870 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 85.5615 146.222 -28.1604 146.221 -492.4 42.6178 -28.1598 42.6192 -84.1447 GPRESSURE: 3051000 61.4177 148.959 -18.7408 154.269 -420.636 147.73 19.9876 29.0959 -50.0927 PRESSAVG: 3051000 -8.46109 20.3121 0.88221 20.3121 -0.204638 30.3516 0.882202 30.3515 21.0177 GPRESSAVG: 3051000 -8.41291 19.9121 0.935499 20.5988 -0.304922 30.1056 0.340564 30.5952 20.8809 TIMING: 3051000 CPU: 8329.9, 0.0271409/step Wall: 8329.9, 0.0271409/step, 14.6938 hours remaining, 207.910156 MB of memory in use. ENERGY: 3051000 616.8795 1789.2041 1734.7484 109.7378 -212653.1787 18268.5669 0.0000 0.0000 34880.5161 -155253.5259 302.5019 -190134.0420 -155158.9149 299.0842 -163.6611 -136.4369 561896.8419 4.1173 4.0544 PRESSURE: 3052000 -45.6698 -89.5124 0.851928 -89.5115 98.2463 -42.0037 0.851983 -42.0035 -161.902 GPRESSURE: 3052000 -11.6014 -8.15662 -39.9883 -108.573 105.696 3.03732 -93.785 -165.946 -100.943 PRESSAVG: 3052000 -11.7531 4.20486 4.60663 4.20481 5.84893 12.5898 4.60663 12.5898 1.37198 GPRESSAVG: 3052000 -12.0559 4.45282 5.09303 4.01417 5.84271 12.5929 4.30121 12.1945 1.69166 TIMING: 3052000 CPU: 8332.47, 0.00257203/step Wall: 8332.47, 0.00257203/step, 1.39175 hours remaining, 207.910156 MB of memory in use. ENERGY: 3052000 630.2086 1801.0590 1729.7582 101.3955 -211972.5892 18040.3251 0.0000 0.0000 34598.8073 -155071.0355 300.0588 -189669.8428 -154976.6182 299.9451 -36.4418 -2.2826 560621.9230 -1.5107 -1.5072 LDB: ============= START OF LOAD BALANCING ============== 8336.5 LDB: ============== END OF LOAD BALANCING =============== 8336.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8336.5 LDB: ============= START OF LOAD BALANCING ============== 8336.76 LDB: Largest compute 5842 load 0.019799 is 16.6% of average load 0.119103 LDB: Average compute 0.001349 is 1.1% of average load 0.119103 LDB: TIME 8336.76 LOAD: AVG 0.119103 MAX 0.165719 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.938 MB LDB: TIME 8336.76 LOAD: AVG 0.119103 MAX 0.165719 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 8336.76 LOAD: AVG 0.119103 MAX 0.165719 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: ============== END OF LOAD BALANCING =============== 8336.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8336.77 PRESSURE: 3053000 -97.4719 -9.88438 5.37764 -9.88405 115.197 138.787 5.37684 138.788 -136.157 GPRESSURE: 3053000 0.776587 2.71346 -55.7627 -4.10588 173.932 94.862 -15.2083 205.538 -207.801 PRESSAVG: 3053000 7.32284 2.52187 -6.09076 2.52188 -15.6484 -12.5186 -6.09075 -12.5186 22.9743 GPRESSAVG: 3053000 7.58213 2.39979 -6.02488 2.74405 -15.5333 -11.9643 -6.0846 -12.7565 22.609 TIMING: 3053000 CPU: 8335.06, 0.0025871/step Wall: 8335.06, 0.0025871/step, 1.39919 hours remaining, 209.132812 MB of memory in use. ENERGY: 3053000 622.6466 1777.9343 1718.3520 112.5727 -212291.0529 18364.6189 0.0000 0.0000 34670.6919 -155024.2366 300.6822 -189694.9285 -154929.7215 300.4716 -39.4772 -11.0307 563130.0934 4.8829 4.8859 PRESSURE: 3054000 -11.9835 10.0243 10.6991 10.024 86.5008 79.5799 10.7 79.5808 -118.606 GPRESSURE: 3054000 -0.508381 8.80368 -20.6959 51.4254 115.324 56.6397 -63.14 68.3129 -52.7088 PRESSAVG: 3054000 -20.296 -1.27026 6.5234 -1.27026 -9.15501 -20.3138 6.52342 -20.3138 21.066 GPRESSAVG: 3054000 -20.3559 -0.735858 6.40595 -1.87354 -9.29536 -21.0694 6.90026 -19.9315 21.0261 TIMING: 3054000 CPU: 8337.63, 0.00256974/step Wall: 8337.63, 0.00256974/step, 1.38909 hours remaining, 209.335938 MB of memory in use. ENERGY: 3054000 618.2551 1810.5217 1727.6444 94.1810 -212003.1677 18177.8382 0.0000 0.0000 34426.4287 -155148.2986 298.5638 -189574.7273 -155049.5233 300.1292 -14.6962 20.7024 561404.2025 -2.7950 -2.8751 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3055000 WRITING COORDINATES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3055000 214.359 -59.2991 48.5827 -59.2984 185.571 -16.7312 48.5834 -16.7313 175.878 GPRESSURE: 3055000 201.542 -21.2627 67.706 -50.1824 229.417 -26.6481 29.0907 7.5108 229.059 PRESSAVG: 3055000 -42.3631 -9.33464 19.0068 -9.33466 16.4806 -1.64051 19.0069 -1.64051 23.4874 GPRESSAVG: 3055000 -42.3124 -9.67741 18.5187 -9.02347 16.4531 -0.58654 19.2104 -2.51895 23.3577 TIMING: 3055000 CPU: 8340.26, 0.00263678/step Wall: 8340.26, 0.00263678/step, 1.4246 hours remaining, 209.335938 MB of memory in use. ENERGY: 3055000 584.5995 1837.5275 1699.4570 105.5832 -212117.4873 18358.9152 0.0000 0.0000 34439.4016 -155092.0033 298.6764 -189531.4049 -155006.0196 299.5123 191.9360 220.0064 561383.2201 -0.7984 -0.8338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3055000 WRITING VELOCITIES TO RESTART FILE AT STEP 3055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3056000 113.518 -44.3223 174.286 -44.3228 -166.881 -38.2656 174.287 -38.2658 -53.5404 GPRESSURE: 3056000 129.657 -65.4926 102.763 -35.4776 -95.2586 63.104 255.256 -2.75181 -38.4237 PRESSAVG: 3056000 -13.4252 -10.2773 -6.18785 -10.2773 9.35849 -32.2046 -6.18782 -32.2046 21.3628 GPRESSAVG: 3056000 -13.6251 -10.469 -5.76764 -10.3825 9.55865 -32.5945 -6.32878 -31.7471 21.0592 TIMING: 3056000 CPU: 8342.84, 0.00257413/step Wall: 8342.84, 0.00257413/step, 1.39003 hours remaining, 209.335938 MB of memory in use. ENERGY: 3056000 614.0718 1794.2230 1722.3074 97.5265 -212207.5168 18233.2971 0.0000 0.0000 34324.3117 -155421.7793 297.6782 -189746.0909 -155335.9818 299.4930 -35.6345 -1.3416 561132.1938 5.7654 5.6642 LDB: ============= START OF LOAD BALANCING ============== 8346.86 LDB: ============== END OF LOAD BALANCING =============== 8346.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8346.86 LDB: ============= START OF LOAD BALANCING ============== 8347.12 LDB: Largest compute 5842 load 0.019770 is 16.6% of average load 0.119108 LDB: Average compute 0.001347 is 1.1% of average load 0.119108 LDB: TIME 8347.13 LOAD: AVG 0.119108 MAX 0.166366 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 8347.13 LOAD: AVG 0.119108 MAX 0.166366 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 8347.13 LOAD: AVG 0.119108 MAX 0.166366 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 8347.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8347.13 PRESSURE: 3057000 -59.5749 1.82214 -127.928 1.82334 218.115 -18.9579 -127.928 -18.958 36.5925 GPRESSURE: 3057000 29.5407 17.5951 -129.065 -15.5745 272.479 -23.6323 -95.9104 -27.5105 -9.50807 PRESSAVG: 3057000 -15.5394 -0.369629 -19.8644 -0.369594 27.9031 3.51874 -19.8644 3.51874 3.85624 GPRESSAVG: 3057000 -15.3499 -0.15132 -19.8434 -0.831994 27.8307 3.16357 -19.7964 3.8973 3.99811 TIMING: 3057000 CPU: 8345.42, 0.00258301/step Wall: 8345.42, 0.00258301/step, 1.39411 hours remaining, 209.695312 MB of memory in use. ENERGY: 3057000 608.5273 1791.5923 1744.2413 99.2018 -212445.9674 18229.0275 0.0000 0.0000 34817.9545 -155155.4226 301.9594 -189973.3771 -155062.5760 299.0102 65.0443 97.5039 560939.0291 5.4067 5.4930 PRESSURE: 3058000 -143.914 -64.005 -0.516317 -64.006 -185.83 34.3481 -0.515815 34.3481 -128.491 GPRESSURE: 3058000 -117.597 -101.952 -79.8196 -81.006 -148.643 125.002 14.4253 -9.12969 -82.5574 PRESSAVG: 3058000 -16.675 -25.648 -5.92281 -25.648 28.5779 -13.7871 -5.92274 -13.7872 0.900427 GPRESSAVG: 3058000 -16.7524 -25.997 -5.97384 -25.1824 28.3824 -13.7521 -5.79027 -14.194 1.19634 TIMING: 3058000 CPU: 8348, 0.00258159/step Wall: 8348, 0.00258159/step, 1.39263 hours remaining, 209.898438 MB of memory in use. ENERGY: 3058000 607.9504 1757.1621 1718.1835 106.1137 -212242.1821 18132.9766 0.0000 0.0000 34430.1575 -155489.6382 298.5962 -189919.7957 -155393.4173 299.5460 -152.7453 -116.2659 561824.7432 4.2678 4.2754 PRESSURE: 3059000 -336.089 -18.8453 -175.785 -18.8452 -41.491 -119.882 -175.785 -119.883 97.8979 GPRESSURE: 3059000 -308.362 -12.0627 -89.6998 -77.1406 39.6716 -96.5863 -245.933 -168.707 92.6603 PRESSAVG: 3059000 -11.6113 -20.7007 -14.0275 -20.7007 8.33702 3.39668 -14.0275 3.39665 -5.64669 GPRESSAVG: 3059000 -11.6358 -20.4109 -14.0546 -20.7812 8.04064 3.58147 -14.0458 3.82281 -5.492 TIMING: 3059000 CPU: 8350.58, 0.00257689/step Wall: 8350.58, 0.00257689/step, 1.38938 hours remaining, 209.898438 MB of memory in use. ENERGY: 3059000 604.3572 1746.0870 1691.5707 95.2514 -212032.8647 17994.1920 0.0000 0.0000 34490.7625 -155410.6440 299.1218 -189901.4065 -155313.2738 298.4532 -93.2273 -58.6765 561235.8279 -2.9737 -3.0291 PRESSURE: 3060000 10.3412 58.9894 -22.9777 58.9894 -5.62944 43.3634 -22.9763 43.3646 -70.9396 GPRESSURE: 3060000 57.9736 131.07 86.9649 51.604 -43.2574 72.6167 -61.9121 63.5575 21.8576 PRESSAVG: 3060000 -2.30027 -4.267 8.81296 -4.26703 25.1874 36.1671 8.81296 36.1671 -7.67997 GPRESSAVG: 3060000 -2.30935 -4.4351 8.99497 -4.50479 25.0856 36.0996 8.84907 36.1689 -7.8725 TIMING: 3060000 CPU: 8353.14, 0.00256539/step Wall: 8353.14, 0.0025654/step, 1.38246 hours remaining, 209.898438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3060000 588.0303 1802.1210 1746.2164 91.4917 -212577.7071 18421.6181 0.0000 0.0000 34464.6546 -155463.5750 298.8954 -189928.2296 -155366.7858 298.9455 -22.0760 12.1913 562849.2368 5.0690 4.9679 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 ============== 8357.19 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8357.19 LDB: =============== DONE WITH MIGRATION ================ 8357.19 LDB: ============= START OF LOAD BALANCING ============== 8357.45 LDB: Largest compute 5843 load 0.020014 is 16.8% of average load 0.119079 LDB: Average compute 0.001347 is 1.1% of average load 0.119079 LDB: TIME 8357.45 LOAD: AVG 0.119079 MAX 0.164415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.082 MB LDB: TIME 8357.45 LOAD: AVG 0.119079 MAX 0.164415 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.285 MB LDB: TIME 8357.45 LOAD: AVG 0.119079 MAX 0.164415 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.285 MB LDB: ============== END OF LOAD BALANCING =============== 8357.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8357.46 PRESSURE: 3061000 -74.8207 72.3288 -30.8598 72.3304 -7.69464 -121.006 -30.8588 -121.006 -232.042 GPRESSURE: 3061000 -77.1628 76.1796 -120.051 53.0599 17.8385 -121.246 26.0042 -210.453 -166.558 PRESSAVG: 3061000 30.0368 -4.86033 17.5207 -4.8603 2.13994 10.1267 17.5207 10.1268 -20.0552 GPRESSAVG: 3061000 30.3277 -5.27821 17.2447 -4.25654 2.20096 9.94973 17.3274 10.0688 -20.4609 TIMING: 3061000 CPU: 8355.75, 0.00260835/step Wall: 8355.75, 0.00260835/step, 1.40489 hours remaining, 209.382812 MB of memory in use. ENERGY: 3061000 593.7357 1815.4522 1713.3895 102.1996 -212293.4500 18185.5594 0.0000 0.0000 34559.5616 -155323.5520 299.7184 -189883.1136 -155226.4136 299.1546 -104.8523 -75.2941 562367.3569 4.0405 4.0226 PRESSURE: 3062000 90.8014 -29.4492 -64.0668 -29.4494 -95.7599 21.5712 -64.0662 21.5709 127.081 GPRESSURE: 3062000 83.4075 53.291 -126.058 -6.20552 -51.3354 32.6566 65.2157 2.45385 194.4 PRESSAVG: 3062000 -4.3068 9.6351 -25.8711 9.63513 -9.85912 -27.8537 -25.8711 -27.8538 6.32336 GPRESSAVG: 3062000 -4.54084 9.86384 -25.4549 9.55621 -9.85848 -27.9149 -25.7032 -27.7129 6.50605 TIMING: 3062000 CPU: 8358.32, 0.00256973/step Wall: 8358.32, 0.00256973/step, 1.38337 hours remaining, 209.382812 MB of memory in use. ENERGY: 3062000 600.5113 1752.0186 1730.9521 108.3796 -211862.3276 18079.8229 0.0000 0.0000 34569.3280 -155021.3151 299.8031 -189590.6431 -154933.0097 299.4898 40.7076 75.4908 560914.2565 -2.6142 -2.6311 PRESSURE: 3063000 -144.414 -152.661 217.914 -152.66 -96.6511 -46.7218 217.913 -46.7224 -240.927 GPRESSURE: 3063000 -121.939 -123.405 198.863 -147.116 -36.0086 -34.1086 282.145 -17.279 -230.892 PRESSAVG: 3063000 -0.931374 0.403274 5.67841 0.403298 -12.293 -10.5263 5.6784 -10.5263 1.9214 GPRESSAVG: 3063000 -0.920529 0.294079 5.61871 -0.0690622 -12.4458 -10.4295 5.97526 -10.2401 2.00828 TIMING: 3063000 CPU: 8360.89, 0.00257198/step Wall: 8360.89, 0.00257198/step, 1.38387 hours remaining, 209.382812 MB of memory in use. ENERGY: 3063000 602.5939 1804.0768 1748.5160 112.0438 -211878.1162 17980.2686 0.0000 0.0000 34635.9068 -154994.7101 300.3805 -189630.6169 -154903.8236 300.2481 -160.6639 -129.6133 563834.0760 -3.7677 -3.7860 PRESSURE: 3064000 22.0573 -3.42464 -284.632 -3.42359 134.381 43.6846 -284.632 43.6834 75.2096 GPRESSURE: 3064000 39.413 0.683803 -189.05 51.7894 156.596 68.7112 -367.29 61.4636 122.339 PRESSAVG: 3064000 -32.3206 -9.40234 -0.0301209 -9.40234 25.0439 3.23497 -0.0301174 3.23502 9.19921 GPRESSAVG: 3064000 -32.214 -9.5983 0.351873 -9.31111 25.1083 3.007 -0.204893 3.25798 9.27398 TIMING: 3064000 CPU: 8363.47, 0.00257451/step Wall: 8363.47, 0.00257451/step, 1.38451 hours remaining, 209.382812 MB of memory in use. ENERGY: 3064000 594.5706 1774.0161 1762.5272 102.7575 -212268.2849 18300.7001 0.0000 0.0000 34538.3544 -155195.3590 299.5345 -189733.7135 -155098.6437 299.9826 77.2161 106.1160 561416.1578 0.6409 0.7228 LDB: ============= START OF LOAD BALANCING ============== 8367.49 LDB: ============== END OF LOAD BALANCING =============== 8367.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8367.49 LDB: ============= START OF LOAD BALANCING ============== 8367.75 LDB: Largest compute 5843 load 0.019104 is 16.0% of average load 0.119093 LDB: Average compute 0.001349 is 1.1% of average load 0.119093 LDB: TIME 8367.75 LOAD: AVG 0.119093 MAX 0.169793 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 8367.75 LOAD: AVG 0.119093 MAX 0.169793 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 8367.75 LOAD: AVG 0.119093 MAX 0.169793 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: ============== END OF LOAD BALANCING =============== 8367.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8367.76 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3065000 WRITING COORDINATES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3065000 -74.0929 40.4356 -49.2352 40.4358 -50.5622 -7.24798 -49.2349 -7.24705 51.6056 GPRESSURE: 3065000 -62.8536 27.1405 -0.201985 -89.1143 -24.485 -30.1581 -86.5529 -77.3475 111.37 PRESSAVG: 3065000 13.7853 26.3812 -45.2192 26.3812 -26.509 12.774 -45.2192 12.774 -8.8233 GPRESSAVG: 3065000 13.9892 26.3662 -44.9403 26.4839 -26.5694 13.3217 -45.309 12.4057 -8.89312 TIMING: 3065000 CPU: 8366.06, 0.00259497/step Wall: 8366.06, 0.00259497/step, 1.3948 hours remaining, 208.285156 MB of memory in use. ENERGY: 3065000 585.2705 1779.3930 1739.7268 93.3749 -212075.0314 18081.2030 0.0000 0.0000 34529.9862 -155266.0770 299.4619 -189796.0632 -155160.2264 299.4582 -24.3498 8.0104 562120.2452 -7.1823 -7.1578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3065000 WRITING VELOCITIES TO RESTART FILE AT STEP 3065000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3066000 -21.8622 -87.4577 -143.189 -87.4578 -163.746 75.5626 -143.189 75.5619 79.5753 GPRESSURE: 3066000 16.6929 -82.1181 -62.2041 -100.58 -147.118 148.49 -148.517 40.4026 126.138 PRESSAVG: 3066000 15.9847 -9.21085 -34.7508 -9.21084 -6.59425 -4.31277 -34.7508 -4.31273 -11.7119 GPRESSAVG: 3066000 16.0767 -9.55722 -35.2636 -9.3215 -6.32266 -4.41325 -34.4729 -4.44021 -11.9218 TIMING: 3066000 CPU: 8368.64, 0.00258102/step Wall: 8368.64, 0.00258102/step, 1.38658 hours remaining, 208.285156 MB of memory in use. ENERGY: 3066000 620.9765 1805.3163 1718.9544 92.7759 -212680.7634 18360.1802 0.0000 0.0000 34768.9451 -155313.6150 301.5343 -190082.5601 -155215.8614 299.3338 -35.3444 -1.4287 561906.7383 -0.7738 -0.7226 PRESSURE: 3067000 -193.896 175.367 90.2937 175.366 -2.77487 -115.751 90.293 -115.752 1.84426 GPRESSURE: 3067000 -143.406 237.942 87.3723 141.485 25.0479 -122.641 94.5958 -78.8938 16.5207 PRESSAVG: 3067000 23.0253 -14.5393 -20.1691 -14.5393 -17.7415 7.22327 -20.169 7.22325 -3.69317 GPRESSAVG: 3067000 23.073 -14.2073 -20.2246 -14.7847 -17.8591 6.94091 -19.9859 7.06264 -3.66682 TIMING: 3067000 CPU: 8371.22, 0.00257924/step Wall: 8371.22, 0.00257924/step, 1.38491 hours remaining, 208.285156 MB of memory in use. ENERGY: 3067000 581.9929 1836.9514 1730.2364 111.4140 -212600.3632 18187.8163 0.0000 0.0000 34570.0807 -155581.8714 299.8097 -190151.9522 -155485.7656 298.6123 -64.9420 -33.9457 561263.7957 0.5302 0.5157 PRESSURE: 3068000 -17.0899 -6.02057 -50.7669 -6.02242 -31.0055 -63.8293 -50.7675 -63.8308 -220.445 GPRESSURE: 3068000 41.0922 33.7568 -112.059 -52.5431 43.5895 -88.0728 -9.66998 -84.1084 -256.383 PRESSAVG: 3068000 38.6504 -35.412 9.48058 -35.4121 -30.6177 -18.4888 9.48058 -18.4888 17.6971 GPRESSAVG: 3068000 38.8628 -35.7166 10.0373 -35.0852 -30.9674 -18.2867 9.50715 -18.6443 17.8753 TIMING: 3068000 CPU: 8373.8, 0.00258003/step Wall: 8373.8, 0.00258003/step, 1.38462 hours remaining, 208.285156 MB of memory in use. ENERGY: 3068000 608.5624 1797.2636 1729.8896 85.4590 -212357.3468 18157.5604 0.0000 0.0000 34556.1069 -155422.5049 299.6885 -189978.6118 -155320.2451 298.8437 -89.5134 -57.2339 562642.2435 8.5766 8.5902 LDB: ============= START OF LOAD BALANCING ============== 8377.83 LDB: ============== END OF LOAD BALANCING =============== 8377.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8377.84 LDB: ============= START OF LOAD BALANCING ============== 8378.1 LDB: Largest compute 5843 load 0.019190 is 16.1% of average load 0.119139 LDB: Average compute 0.001346 is 1.1% of average load 0.119139 LDB: TIME 8378.1 LOAD: AVG 0.119139 MAX 0.169101 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.961 MB LDB: TIME 8378.1 LOAD: AVG 0.119139 MAX 0.169101 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 8378.1 LOAD: AVG 0.119139 MAX 0.169101 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8378.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8378.11 PRESSURE: 3069000 36.862 -62.6553 -154.205 -62.6552 -191.144 45.1448 -154.205 45.1451 -133.056 GPRESSURE: 3069000 48.2877 -1.35925 -163.767 -79.0613 -177.904 27.2326 -147.774 42.2752 -52.4661 PRESSAVG: 3069000 20.9975 -17.7187 39.2256 -17.7187 -20.3629 0.935639 39.2256 0.935694 0.467171 GPRESSAVG: 3069000 20.9934 -17.5931 38.6851 -17.9432 -20.3182 0.838919 39.3167 1.2915 0.567851 TIMING: 3069000 CPU: 8376.39, 0.00259035/step Wall: 8376.39, 0.00259035/step, 1.38944 hours remaining, 208.421875 MB of memory in use. ENERGY: 3069000 579.9576 1777.6308 1731.9128 105.2336 -212235.4385 18069.8756 0.0000 0.0000 34444.2186 -155526.6096 298.7181 -189970.8282 -155432.5032 298.6499 -95.7794 -60.6942 560644.8104 0.3673 0.4144 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 -209.541 -69.4491 -136.499 -69.4499 63.3306 143.917 -136.499 143.917 -164.151 GPRESSURE: 3070000 -157.416 -74.8879 -113.229 -120.441 66.4771 248.206 -241.797 51.7266 -114.837 PRESSAVG: 3070000 -15.3622 -8.83209 19.684 -8.83207 24.1827 24.7502 19.684 24.7502 -8.89648 GPRESSAVG: 3070000 -15.3567 -8.71763 20.0237 -8.83774 23.9721 24.7558 19.4869 24.518 -8.90517 TIMING: 3070000 CPU: 8379.06, 0.00266475/step Wall: 8379.06, 0.00266475/step, 1.4286 hours remaining, 208.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3070000 607.6365 1758.7922 1721.6233 117.1306 -211582.4597 17935.6923 0.0000 0.0000 34817.1015 -154624.4834 301.9520 -189441.5849 -154523.9014 300.0185 -103.4535 -68.5918 562428.2935 -0.0253 -0.0966 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3070000 PRESSURE: 3071000 -83.2242 150.924 9.55709 150.924 53.1182 44.5691 9.55833 44.5694 151.614 GPRESSURE: 3071000 -56.1873 170.764 53.634 79.5143 62.6147 115.971 29.2744 86.6987 223.246 PRESSAVG: 3071000 11.2956 6.60184 1.69533 6.60185 -4.06169 30.6315 1.69531 30.6315 8.92804 GPRESSAVG: 3071000 11.5946 6.35928 1.92646 6.39306 -3.95552 30.6496 1.45803 30.8688 8.74945 TIMING: 3071000 CPU: 8381.64, 0.00257856/step Wall: 8381.64, 0.00257856/step, 1.38168 hours remaining, 208.421875 MB of memory in use. ENERGY: 3071000 592.9125 1770.2666 1698.5222 107.1238 -211894.9889 18193.8588 0.0000 0.0000 34691.9170 -154840.3880 300.8663 -189532.3050 -154742.9862 300.8533 40.5027 76.5579 562415.0274 5.3873 5.4628 PRESSURE: 3072000 -184.883 -13.7367 -135.793 -13.7367 -136.483 -6.49294 -135.794 -6.49359 48.8472 GPRESSURE: 3072000 -138.278 10.1462 -51.5554 -68.8745 -108.856 -64.4043 -198.467 -29.7683 65.9722 PRESSAVG: 3072000 4.20031 5.03899 -4.8563 5.03898 -4.84404 -2.22549 -4.8563 -2.22546 10.3282 GPRESSAVG: 3072000 4.14271 5.19906 -4.65545 5.07842 -4.93025 -1.77817 -4.90013 -2.43155 10.501 TIMING: 3072000 CPU: 8384.22, 0.00258572/step Wall: 8384.22, 0.00258572/step, 1.3848 hours remaining, 208.421875 MB of memory in use. ENERGY: 3072000 601.3635 1731.4057 1741.2148 107.8085 -211562.5524 17973.7253 0.0000 0.0000 34461.5398 -154945.4948 298.8683 -189407.0346 -154848.3112 300.2760 -90.8395 -60.3874 563318.5994 3.2282 3.2378 LDB: ============= START OF LOAD BALANCING ============== 8388.25 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8388.25 LDB: =============== DONE WITH MIGRATION ================ 8388.25 LDB: ============= START OF LOAD BALANCING ============== 8388.51 LDB: Largest compute 5844 load 0.019262 is 16.2% of average load 0.119204 LDB: Average compute 0.001346 is 1.1% of average load 0.119204 LDB: TIME 8388.51 LOAD: AVG 0.119204 MAX 0.170856 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.445 MB LDB: TIME 8388.51 LOAD: AVG 0.119204 MAX 0.170856 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: TIME 8388.51 LOAD: AVG 0.119204 MAX 0.170856 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.52 MB LDB: ============== END OF LOAD BALANCING =============== 8388.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8388.52 PRESSURE: 3073000 -271.995 137.762 105.877 137.762 207.591 83.1308 105.878 83.1313 -60.1901 GPRESSURE: 3073000 -272.177 200.416 55.5455 80.5603 247.591 14.5357 66.5165 96.9322 -14.5322 PRESSAVG: 3073000 -2.0357 7.23485 3.43353 7.23485 -1.29195 -8.20326 3.43355 -8.2033 8.01394 GPRESSAVG: 3073000 -2.36764 7.13544 3.57146 7.26698 -0.895156 -8.29264 3.49278 -8.15442 7.84979 TIMING: 3073000 CPU: 8386.8, 0.00257968/step Wall: 8386.8, 0.00257968/step, 1.38085 hours remaining, 209.382812 MB of memory in use. ENERGY: 3073000 601.2652 1817.6092 1722.4195 94.0874 -212375.6870 18186.9946 0.0000 0.0000 34547.2990 -155406.0120 299.6121 -189953.3110 -155314.2103 299.5480 -41.5314 -13.0395 560281.0322 1.5621 1.5290 PRESSURE: 3074000 -117.294 -106.091 99.6898 -106.091 -109.826 -5.36783 99.6897 -5.36802 -126.315 GPRESSURE: 3074000 -86.1154 -90.5611 89.0164 -152.288 -67.0545 -18.47 73.5221 -38.0405 -105.289 PRESSAVG: 3074000 -1.11749 -6.33244 12.9908 -6.33243 26.0797 -57.3773 12.9908 -57.3774 -16.7899 GPRESSAVG: 3074000 -0.855197 -6.28864 12.6185 -6.34116 25.78 -57.7327 12.9444 -57.4094 -17.0095 TIMING: 3074000 CPU: 8389.37, 0.00257106/step Wall: 8389.37, 0.00257106/step, 1.37551 hours remaining, 209.382812 MB of memory in use. ENERGY: 3074000 635.1757 1760.7316 1760.8506 97.3737 -212146.3693 18088.9689 0.0000 0.0000 34288.0931 -155515.1757 297.3641 -189803.2688 -155425.5161 298.8994 -117.8116 -86.1531 561691.5858 2.7241 2.6385 WRITING VELOCITIES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3075000 WRITING COORDINATES TO RESTART FILE AT STEP 3075000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3075000 -15.304 71.0389 -18.0109 71.0382 14.2543 -198.101 -18.0104 -198.101 79.8507 GPRESSURE: 3075000 102.499 33.4165 -21.906 98.0071 16.7826 -227.735 50.0402 -177.574 62.2601 PRESSAVG: 3075000 -5.52836 -13.452 11.3279 -13.452 2.20925 16.8152 11.3279 16.8152 4.7325 GPRESSAVG: 3075000 -5.4577 -13.89 11.7092 -13.366 2.2154 17.4315 11.2323 16.2321 4.78619 TIMING: 3075000 CPU: 8391.96, 0.0025887/step Wall: 8391.96, 0.0025887/step, 1.38424 hours remaining, 209.382812 MB of memory in use. ENERGY: 3075000 584.9995 1748.3527 1727.2874 91.1032 -212348.6511 18432.9244 0.0000 0.0000 34581.0488 -155182.9352 299.9048 -189763.9840 -155091.0685 298.5665 26.2670 60.5140 561644.6675 0.4711 0.5146 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3075000 PRESSURE: 3076000 -200.909 57.9559 6.26026 57.9556 18.6468 272.555 6.25998 272.554 4.02664 GPRESSURE: 3076000 -183.07 30.9749 -12.4256 -5.80838 30.1108 253.946 48.8202 207.553 63.8415 PRESSAVG: 3076000 3.85235 -8.29465 31.1611 -8.29466 -28.9521 17.8417 31.1611 17.8418 18.7807 GPRESSAVG: 3076000 3.9781 -8.28352 31.3431 -8.3244 -28.9192 17.4533 31.5292 18.3725 18.549 TIMING: 3076000 CPU: 8394.53, 0.00256968/step Wall: 8394.53, 0.00256968/step, 1.37335 hours remaining, 209.382812 MB of memory in use. ENERGY: 3076000 622.1676 1790.9666 1715.2220 99.7898 -212145.4303 18195.0621 0.0000 0.0000 34304.3695 -155417.8527 297.5053 -189722.2222 -155330.2896 299.1241 -59.4118 -29.7060 563063.8890 -2.1063 -2.1307 LDB: ============= START OF LOAD BALANCING ============== 8398.56 LDB: ============== END OF LOAD BALANCING =============== 8398.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8398.57 LDB: ============= START OF LOAD BALANCING ============== 8398.82 LDB: Largest compute 5844 load 0.019521 is 16.4% of average load 0.119097 LDB: Average compute 0.001348 is 1.1% of average load 0.119097 LDB: TIME 8398.83 LOAD: AVG 0.119097 MAX 0.171083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 8398.83 LOAD: AVG 0.119097 MAX 0.171083 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: TIME 8398.83 LOAD: AVG 0.119097 MAX 0.171083 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: ============== END OF LOAD BALANCING =============== 8398.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8398.84 PRESSURE: 3077000 -156.669 -55.0984 -102.637 -55.0983 -16.2575 58.2305 -102.636 58.231 188.278 GPRESSURE: 3077000 -137.516 -44.9025 -87.7729 -155.347 -25.1601 78.9711 26.1076 140.464 274.99 PRESSAVG: 3077000 -5.62831 3.79634 42.6612 3.79635 -13.2502 0.74951 42.6613 0.749536 7.9117 GPRESSAVG: 3077000 -5.73171 3.85438 42.6668 3.88367 -13.2442 0.956954 42.5551 0.649522 8.07342 TIMING: 3077000 CPU: 8397.13, 0.00259697/step Wall: 8397.13, 0.00259697/step, 1.38721 hours remaining, 210.277344 MB of memory in use. ENERGY: 3077000 618.1352 1771.9712 1723.2092 93.9219 -212600.5929 18336.5453 0.0000 0.0000 34340.6427 -155716.1673 297.8199 -190056.8101 -155628.3164 298.7910 5.1173 37.4380 560824.6644 -3.6556 -3.6342 PRESSURE: 3078000 -211.625 72.4706 -17.1852 72.4701 -159.267 25.7535 -17.1862 25.7547 7.50048 GPRESSURE: 3078000 -184.014 62.3069 8.05229 141.872 -93.2975 50.0726 47.1392 67.6983 16.6155 PRESSAVG: 3078000 26.3917 13.8209 -9.11814 13.8208 -20.9759 -32.5227 -9.11819 -32.5227 24.4041 GPRESSAVG: 3078000 26.2555 14.6182 -9.27875 13.3998 -21.1835 -32.4038 -8.89073 -32.0008 24.7097 TIMING: 3078000 CPU: 8399.71, 0.00258222/step Wall: 8399.71, 0.00258222/step, 1.37862 hours remaining, 210.480469 MB of memory in use. ENERGY: 3078000 601.0849 1776.6748 1727.2106 104.8138 -212228.9062 18029.6353 0.0000 0.0000 34522.7940 -155466.6929 299.3996 -189989.4869 -155369.8377 299.8504 -121.1304 -86.8988 561179.3745 9.9400 9.9273 PRESSURE: 3079000 -76.2054 -22.9002 -62.942 -22.8996 -38.2459 -176.067 -62.9417 -176.068 -86.5355 GPRESSURE: 3079000 -46.7906 -1.88568 -8.88036 -28.3805 -2.15895 -178.995 -144.961 -157.035 -53.4052 PRESSAVG: 3079000 -14.1174 15.4516 -11.3536 15.4516 -1.85842 -26.1724 -11.3536 -26.1724 26.0296 GPRESSAVG: 3079000 -14.1536 14.6442 -11.345 16.0746 -1.43848 -26.2418 -11.8776 -26.1976 25.7445 TIMING: 3079000 CPU: 8402.28, 0.00256814/step Wall: 8402.28, 0.00256814/step, 1.37039 hours remaining, 210.480469 MB of memory in use. ENERGY: 3079000 580.4140 1793.7943 1738.4536 108.6064 -212089.5299 18175.8138 0.0000 0.0000 34471.6761 -155220.7717 298.9563 -189692.4477 -155129.0256 299.4317 -66.9956 -34.1183 562792.1405 3.3513 3.3841 PRESSURE: 3080000 -236.224 198.359 8.10086 198.36 -1.92219 -126.589 8.101 -126.59 -49.9335 GPRESSURE: 3080000 -257.722 225.742 -4.68384 209.888 97.9483 -164.901 62.8593 -50.6405 -41.8474 PRESSAVG: 3080000 -9.43901 41.2615 26.4467 41.2615 7.76007 -1.79789 26.4467 -1.79787 -7.45473 GPRESSAVG: 3080000 -9.49288 41.634 26.3122 41.1886 7.65429 -1.56384 26.7396 -2.04966 -7.21579 TIMING: 3080000 CPU: 8404.88, 0.00259776/step Wall: 8404.88, 0.00259776/step, 1.38547 hours remaining, 210.480469 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: 3080000 628.4935 1808.8866 1722.4246 90.9378 -211840.6166 18092.3831 0.0000 0.0000 34465.9444 -155031.5465 298.9065 -189497.4908 -154936.7715 300.2017 -96.0266 -67.2072 563794.3774 -3.0446 -3.0181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3080000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3080000 WRITING COORDINATES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3080000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8408.93 LDB: ============== END OF LOAD BALANCING =============== 8408.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8408.93 LDB: ============= START OF LOAD BALANCING ============== 8409.19 LDB: Largest compute 5844 load 0.018318 is 15.4% of average load 0.119096 LDB: Average compute 0.001346 is 1.1% of average load 0.119096 LDB: TIME 8409.19 LOAD: AVG 0.119096 MAX 0.16803 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 8409.19 LOAD: AVG 0.119096 MAX 0.16803 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: TIME 8409.19 LOAD: AVG 0.119096 MAX 0.16803 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: ============== END OF LOAD BALANCING =============== 8409.19 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8409.2 PRESSURE: 3081000 -46.3817 97.7981 -261.988 97.7984 -32.4818 -47.8384 -261.987 -47.8388 -211.126 GPRESSURE: 3081000 -25.4262 121.878 -282.041 42.2598 -32.3281 -1.59876 -275.616 -134.965 -149.3 PRESSAVG: 3081000 -41.095 10.9884 -28.9844 10.9884 35.5533 25.0609 -28.9844 25.0609 4.01006 GPRESSAVG: 3081000 -40.8898 10.5978 -29.3563 10.9827 35.4589 25.2461 -29.0721 25.0723 3.95202 TIMING: 3081000 CPU: 8407.49, 0.00261319/step Wall: 8407.49, 0.00261319/step, 1.39298 hours remaining, 210.738281 MB of memory in use. ENERGY: 3081000 600.3825 1885.6802 1730.3437 99.3602 -212647.6970 18407.3291 0.0000 0.0000 34672.4175 -155252.1838 300.6972 -189924.6013 -155166.8553 300.0251 -96.6631 -69.0180 562899.4924 -0.5106 -0.4930 PRESSURE: 3082000 -73.8931 80.2989 14.4865 80.2984 -44.1033 1.2096 14.4869 1.20926 -33.3368 GPRESSURE: 3082000 -53.9006 116.371 84.9776 152.176 6.69102 -32.4241 58.4836 -3.00408 -0.634656 PRESSAVG: 3082000 -13.033 -1.12709 9.13759 -1.12705 9.74738 -2.48151 9.13759 -2.4815 15.0994 GPRESSAVG: 3082000 -13.0959 -1.23535 10.225 -1.07577 9.65124 -3.04274 8.75376 -2.04047 15.3017 TIMING: 3082000 CPU: 8410.09, 0.00259671/step Wall: 8410.09, 0.00259671/step, 1.38347 hours remaining, 210.738281 MB of memory in use. ENERGY: 3082000 611.9817 1785.2605 1703.9661 101.0861 -212509.8169 18296.7632 0.0000 0.0000 34423.1704 -155587.5889 298.5356 -190010.7593 -155490.7257 298.6646 -50.4444 -15.9481 562297.8711 3.9379 3.9524 PRESSURE: 3083000 -171.945 6.59893 -2.86384 6.59936 -139.568 -62.2807 -2.86311 -62.2805 -369.111 GPRESSURE: 3083000 -203.439 -33.5249 -27.2333 74.6086 -57.2639 -87.7383 17.1856 -62.8772 -320.114 PRESSAVG: 3083000 1.69877 -4.75465 15.2552 -4.7547 16.2734 -28.5647 15.2552 -28.5647 1.97232 GPRESSAVG: 3083000 1.60428 -4.41896 14.9812 -4.87718 15.9576 -28.4469 15.9176 -28.6537 1.95767 TIMING: 3083000 CPU: 8412.67, 0.00257939/step Wall: 8412.67, 0.00257939/step, 1.37352 hours remaining, 210.738281 MB of memory in use. ENERGY: 3083000 613.8582 1723.9366 1727.9529 99.5273 -211838.5889 17681.8254 0.0000 0.0000 34464.8250 -155526.6635 298.8968 -189991.4885 -155429.6100 298.4113 -226.8748 -193.6057 562140.4564 6.6482 6.5065 PRESSURE: 3084000 -68.3549 47.3703 -55.9093 47.3701 -39.3641 150.22 -55.9095 150.222 -74.4473 GPRESSURE: 3084000 -98.169 92.5129 -102.359 67.9915 -32.2251 125.226 -22.5712 169.716 42.461 PRESSAVG: 3084000 -34.5592 7.58431 -31.9893 7.5843 -4.92939 0.886016 -31.9893 0.886046 37.6159 GPRESSAVG: 3084000 -34.6464 7.70722 -31.9465 7.23086 -4.8663 0.586291 -32.1996 0.701604 37.4633 TIMING: 3084000 CPU: 8415.24, 0.00257487/step Wall: 8415.24, 0.00257487/step, 1.3704 hours remaining, 210.738281 MB of memory in use. ENERGY: 3084000 620.9885 1780.8995 1723.9154 106.4033 -212148.5727 18082.1773 0.0000 0.0000 34517.6643 -155316.5245 299.3551 -189834.1888 -155222.2304 298.8909 -60.7221 -29.3110 561008.1365 -0.6242 -0.6832 LDB: ============= START OF LOAD BALANCING ============== 8419.27 LDB: ============== END OF LOAD BALANCING =============== 8419.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8419.27 LDB: ============= START OF LOAD BALANCING ============== 8419.53 LDB: Largest compute 5832 load 0.019145 is 16.1% of average load 0.119132 LDB: Average compute 0.001346 is 1.1% of average load 0.119132 LDB: TIME 8419.53 LOAD: AVG 0.119132 MAX 0.170887 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.57 MB LDB: TIME 8419.53 LOAD: AVG 0.119132 MAX 0.170887 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.574 MB LDB: TIME 8419.53 LOAD: AVG 0.119132 MAX 0.170887 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.574 MB LDB: ============== END OF LOAD BALANCING =============== 8419.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8419.54 PRESSURE: 3085000 37.4818 -0.40871 156.437 -0.408102 -453.589 28.2528 156.436 28.251 -137.878 GPRESSURE: 3085000 25.5384 28.2908 164.984 10.5677 -425.775 -4.15657 155.271 -82.2706 -66.3699 PRESSAVG: 3085000 -1.98128 15.3227 5.79939 15.3227 -41.84 3.33904 5.79936 3.33909 69.1312 GPRESSAVG: 3085000 -2.09845 15.503 5.68911 15.2275 -41.8097 3.39525 5.75788 4.04536 69.2136 TIMING: 3085000 CPU: 8417.84, 0.00259573/step Wall: 8417.84, 0.00259573/step, 1.38078 hours remaining, 209.058594 MB of memory in use. ENERGY: 3085000 610.9152 1766.9672 1724.6933 84.3195 -211939.6373 17966.9299 0.0000 0.0000 34317.1559 -155468.6562 297.6162 -189785.8121 -155375.9430 299.4689 -184.6616 -155.5356 561727.3841 8.4366 8.4351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3085000 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: 3086000 -247.425 -18.3689 -16.6701 -18.368 -76.3608 10.9838 -16.6702 10.9843 -133.279 GPRESSURE: 3086000 -176.623 -86.1468 -5.43752 25.509 -83.7671 10.1214 6.10596 -74.5512 -93.3925 PRESSAVG: 3086000 -37.4963 -6.25304 14.023 -6.25302 2.74399 -0.403629 14.023 -0.403663 30.5392 GPRESSAVG: 3086000 -37.2472 -6.10264 14.122 -6.0088 2.5247 -0.219234 14.2069 -0.834374 30.7207 TIMING: 3086000 CPU: 8420.51, 0.0026779/step Wall: 8420.51, 0.0026779/step, 1.42375 hours remaining, 209.261719 MB of memory in use. ENERGY: 3086000 568.7927 1808.1603 1716.0156 101.2977 -212280.7803 18083.6039 0.0000 0.0000 34670.2228 -155332.6873 300.6782 -190002.9101 -155240.0312 299.0789 -152.3549 -117.9274 561068.1829 -1.4043 -1.3339 PRESSURE: 3087000 -120.51 147.576 141.337 147.576 -123.771 -18.2376 141.337 -18.2373 269.141 GPRESSURE: 3087000 -74.0393 126.392 98.0715 152.048 -64.1511 -47.4019 110.783 39.9308 274.254 PRESSAVG: 3087000 -8.80555 1.10139 9.33951 1.10139 -1.23094 3.04754 9.33949 3.04755 28.6247 GPRESSAVG: 3087000 -8.92827 1.37013 9.64719 1.13669 -1.10701 2.90875 9.04995 3.1535 28.6186 TIMING: 3087000 CPU: 8423.1, 0.00258754/step Wall: 8423.1, 0.00258754/step, 1.37499 hours remaining, 209.261719 MB of memory in use. ENERGY: 3087000 597.7172 1799.3890 1752.6128 101.8136 -212571.9085 18302.5564 0.0000 0.0000 34352.5285 -155665.2910 297.9229 -190017.8195 -155574.5378 298.8345 8.2868 45.3546 560837.2809 6.1961 6.1945 PRESSURE: 3088000 -5.79122 -53.1865 -60.1093 -53.1872 -62.0577 -56.3581 -60.1081 -56.3587 248.675 GPRESSURE: 3088000 -46.8771 -108.513 -4.22283 26.92 -19.6629 -61.7911 -67.3031 -68.1998 340.962 PRESSAVG: 3088000 -6.03042 11.1249 3.2661 11.1249 -17.6742 4.47945 3.26611 4.47945 16.8846 GPRESSAVG: 3088000 -6.12607 10.6481 3.02684 11.0348 -17.8403 4.66761 3.16929 4.24614 16.8182 TIMING: 3088000 CPU: 8425.67, 0.00256986/step Wall: 8425.67, 0.00256986/step, 1.36488 hours remaining, 209.261719 MB of memory in use. ENERGY: 3088000 584.0095 1755.0459 1738.0524 108.8198 -211825.9216 18224.3620 0.0000 0.0000 34315.8066 -155099.8253 297.6045 -189415.6319 -155009.5140 298.5980 60.2753 91.4742 562109.5981 -2.2733 -2.3827 LDB: ============= START OF LOAD BALANCING ============== 8429.7 LDB: ============== END OF LOAD BALANCING =============== 8429.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8429.7 LDB: ============= START OF LOAD BALANCING ============== 8429.96 LDB: Largest compute 5832 load 0.019344 is 16.2% of average load 0.119145 LDB: Average compute 0.001344 is 1.1% of average load 0.119145 LDB: TIME 8429.97 LOAD: AVG 0.119145 MAX 0.169854 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.5 MB LDB: TIME 8429.97 LOAD: AVG 0.119145 MAX 0.169854 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: TIME 8429.97 LOAD: AVG 0.119145 MAX 0.169854 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: ============== END OF LOAD BALANCING =============== 8429.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8429.97 PRESSURE: 3089000 15.7825 57.202 123.859 57.2012 -63.9368 -80.97 123.859 -80.9705 -108.795 GPRESSURE: 3089000 71.1868 104.715 26.2652 26.4311 -74.5564 -95.8792 54.9754 -65.2951 -54.29 PRESSAVG: 3089000 -23.9898 -24.0108 -19.8944 -24.0108 23.1792 20.7418 -19.8944 20.7417 7.4855 GPRESSAVG: 3089000 -23.8602 -24.0767 -19.7541 -23.7629 23.4151 20.9674 -19.9646 21.0341 7.29946 TIMING: 3089000 CPU: 8428.27, 0.00259737/step Wall: 8428.27, 0.00259737/step, 1.37877 hours remaining, 209.453125 MB of memory in use. ENERGY: 3089000 582.7042 1815.5956 1749.5787 97.7999 -212137.0767 18196.9194 0.0000 0.0000 34779.7386 -154914.7402 301.6279 -189694.4788 -154819.7807 299.8775 -52.3164 -19.2199 563584.1096 2.2250 2.2848 PRESSURE: 3090000 -121.797 -26.0875 35.3734 -26.0858 279.594 -61.4259 35.3738 -61.4246 139.284 GPRESSURE: 3090000 -80.2744 -5.5949 100.638 -9.3618 336.926 -33.0538 -76.4254 -45.6538 142.652 PRESSAVG: 3090000 0.578386 -10.9906 -28.3702 -10.9906 -19.9091 -15.1144 -28.3702 -15.1144 8.42316 GPRESSAVG: 3090000 0.22423 -10.8838 -28.8205 -10.9306 -20.0538 -15.3045 -28.0193 -15.2843 8.587 TIMING: 3090000 CPU: 8430.85, 0.0025763/step Wall: 8430.85, 0.0025763/step, 1.36687 hours remaining, 209.453125 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: 3090000 605.1703 1829.6447 1756.1951 98.9689 -212297.6452 18531.1324 0.0000 0.0000 34516.7556 -154959.7782 299.3472 -189476.5339 -154862.0015 300.4193 99.0273 133.1011 560696.6124 -3.6359 -3.7475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3090000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3090000 WRITING COORDINATES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3090000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3091000 23.0853 38.7092 -59.3985 38.7078 -206.477 -304.628 -59.3975 -304.63 -183.298 GPRESSURE: 3091000 78.2398 13.5652 -127.668 98.0303 -174.945 -260.779 -47.9016 -334.227 -153.802 PRESSAVG: 3091000 -17.1632 -20.7179 -0.138395 -20.7179 10.3096 21.095 -0.138401 21.095 -5.39368 GPRESSAVG: 3091000 -17.0035 -20.8307 0.236561 -20.8377 10.4913 21.3632 -0.412708 21.1682 -5.52237 TIMING: 3091000 CPU: 8433.46, 0.00261126/step Wall: 8433.46, 0.00261126/step, 1.38469 hours remaining, 209.578125 MB of memory in use. ENERGY: 3091000 588.9537 1785.6079 1724.8995 94.0836 -211988.3952 18049.0044 0.0000 0.0000 34481.9588 -155263.8873 299.0454 -189745.8462 -155174.5861 299.6961 -122.2297 -83.5024 562139.5029 -4.0824 -4.0115 PRESSURE: 3092000 227.951 -37.809 108.096 -37.809 -226.307 47.4668 108.094 47.4682 -374.997 GPRESSURE: 3092000 228.77 -67.1243 107.728 -41.6733 -193.145 -13.9122 126.965 155.713 -307.085 PRESSAVG: 3092000 4.27916 25.3504 -4.89081 25.3505 3.18201 -17.2226 -4.89078 -17.2226 -7.49296 GPRESSAVG: 3092000 4.407 25.5428 -5.13869 25.3389 2.98363 -17.4401 -4.10759 -16.917 -7.02853 TIMING: 3092000 CPU: 8436.05, 0.00259668/step Wall: 8436.05, 0.00259668/step, 1.37624 hours remaining, 209.578125 MB of memory in use. ENERGY: 3092000 622.0236 1825.8403 1717.2999 93.4970 -212182.7966 18231.8834 0.0000 0.0000 34403.7239 -155288.5286 298.3669 -189692.2525 -155194.8539 299.9853 -124.4511 -90.4868 563351.0149 -0.0106 0.1207 LDB: ============= START OF LOAD BALANCING ============== 8440.09 LDB: ============== END OF LOAD BALANCING =============== 8440.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8440.09 LDB: ============= START OF LOAD BALANCING ============== 8440.35 LDB: Largest compute 5832 load 0.019375 is 16.3% of average load 0.119076 LDB: Average compute 0.001344 is 1.1% of average load 0.119076 LDB: TIME 8440.35 LOAD: AVG 0.119076 MAX 0.168207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 8440.35 LOAD: AVG 0.119076 MAX 0.168207 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 8440.35 LOAD: AVG 0.119076 MAX 0.168207 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8440.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8440.36 PRESSURE: 3093000 -89.5675 -32.5226 -87.5141 -32.5228 -69.6961 -222.153 -87.5131 -222.154 -22.8221 GPRESSURE: 3093000 -117.153 -72.3421 -62.2555 -70.8137 51.7567 -187.36 -102.177 -178.172 -14.3831 PRESSAVG: 3093000 12.0449 -4.68597 20.8993 -4.68597 -19.6249 1.43091 20.8993 1.43094 20.4661 GPRESSAVG: 3093000 11.9501 -4.63498 21.2447 -4.6016 -19.1769 1.6136 20.6251 1.45482 20.2146 TIMING: 3093000 CPU: 8438.65, 0.00259127/step Wall: 8438.65, 0.00259127/step, 1.37265 hours remaining, 208.671875 MB of memory in use. ENERGY: 3093000 619.0884 1835.3974 1731.1374 105.9806 -212134.0795 18246.5318 0.0000 0.0000 34388.3992 -155207.5447 298.2340 -189595.9439 -155111.6472 299.3751 -60.6952 -26.5931 562894.1808 4.2954 4.3292 PRESSURE: 3094000 75.7972 44.3186 110.898 44.3187 204.046 -70.6022 110.898 -70.6019 105.431 GPRESSURE: 3094000 58.0414 123.161 97.0834 12.622 235.012 -60.2676 153.7 -11.2621 183.254 PRESSAVG: 3094000 21.8994 7.88211 -18.6106 7.88216 -24.7342 0.162705 -18.6106 0.16269 17.8121 GPRESSAVG: 3094000 21.8412 8.06563 -18.9267 8.07184 -24.7765 0.275832 -18.4664 -0.091849 17.7502 TIMING: 3094000 CPU: 8441.21, 0.00256411/step Wall: 8441.21, 0.00256411/step, 1.35755 hours remaining, 208.671875 MB of memory in use. ENERGY: 3094000 585.4236 1830.0209 1732.1607 99.8296 -212594.6405 18605.9944 0.0000 0.0000 34440.2226 -155300.9887 298.6835 -189741.2113 -155208.3348 299.9657 128.4246 158.7692 562286.8695 4.9924 4.9383 PRESSURE: 3095000 197.555 138.372 27.0123 138.371 145.117 1.01036 27.0125 1.0101 -61.768 GPRESSURE: 3095000 241.048 149.654 42.4246 165.793 157.936 -15.912 57.2433 -21.9021 -17.3198 PRESSAVG: 3095000 10.7318 17.813 -0.491156 17.813 -42.2396 21.9181 -0.491133 21.9181 19.5697 GPRESSAVG: 3095000 10.7049 17.5849 -0.370726 18.2177 -42.3844 21.5532 -0.4564 21.9794 19.6474 TIMING: 3095000 CPU: 8443.78, 0.00257048/step Wall: 8443.78, 0.00257048/step, 1.36021 hours remaining, 208.671875 MB of memory in use. ENERGY: 3095000 610.8863 1769.6653 1757.3871 102.4784 -212195.7740 18425.3003 0.0000 0.0000 34479.1466 -155050.9100 299.0210 -189530.0566 -154962.0762 300.2799 93.6345 127.2215 561139.5240 -3.9794 -4.0107 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 -193.974 -123.448 106.685 -123.448 -72.6411 21.8388 106.685 21.8385 30.6182 GPRESSURE: 3096000 -123.958 -94.7135 179.495 -108.372 -45.057 -15.8779 113.933 81.6443 26.6354 PRESSAVG: 3096000 -17.8208 -7.18781 13.2037 -7.1878 -2.63893 -2.82152 13.2037 -2.82156 17.7347 GPRESSAVG: 3096000 -17.9764 -6.71431 13.0464 -7.45065 -2.65247 -2.24943 13.1765 -2.43691 18.0402 TIMING: 3096000 CPU: 8446.62, 0.00283867/step Wall: 8446.62, 0.00283867/step, 1.50134 hours remaining, 208.671875 MB of memory in use. ENERGY: 3096000 634.7730 1754.2101 1745.1585 92.9829 -212055.5241 18154.9709 0.0000 0.0000 34408.5318 -155264.8969 298.4086 -189673.4287 -155169.2617 300.1757 -78.6658 -47.4600 562176.8261 -0.9084 -0.8629 LDB: ============= START OF LOAD BALANCING ============== 8450.65 LDB: ============== END OF LOAD BALANCING =============== 8450.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8450.65 LDB: ============= START OF LOAD BALANCING ============== 8450.91 LDB: Largest compute 5832 load 0.019377 is 16.3% of average load 0.119093 LDB: Average compute 0.001346 is 1.1% of average load 0.119093 LDB: TIME 8450.91 LOAD: AVG 0.119093 MAX 0.169906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 8450.91 LOAD: AVG 0.119093 MAX 0.169906 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 8450.91 LOAD: AVG 0.119093 MAX 0.169906 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: ============== END OF LOAD BALANCING =============== 8450.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8450.92 PRESSURE: 3097000 33.0234 121.446 -73.4539 121.446 104.667 -84.094 -73.4553 -84.0934 -16.8525 GPRESSURE: 3097000 6.61725 95.7676 -28.848 167.383 164.172 -4.27981 -238.1 -102.229 43.3655 PRESSAVG: 3097000 13.3279 -0.280903 7.23778 -0.280871 49.8339 0.47928 7.23775 0.479277 -47.272 GPRESSAVG: 3097000 13.4474 -0.449702 7.55985 -0.646957 49.5985 0.504375 7.15744 0.0697652 -47.3468 TIMING: 3097000 CPU: 8449.21, 0.00258982/step Wall: 8449.21, 0.00258982/step, 1.36901 hours remaining, 209.191406 MB of memory in use. ENERGY: 3097000 599.3578 1814.1020 1745.4213 93.4044 -212641.5582 18282.4387 0.0000 0.0000 34609.9397 -155496.8945 300.1553 -190106.8341 -155404.6935 299.3769 40.2792 71.3849 562600.8062 5.2966 5.2331 PRESSURE: 3098000 45.8362 181.145 15.2493 181.144 222.408 -2.89517 15.2486 -2.8942 -124.211 GPRESSURE: 3098000 71.6242 193.984 47.5711 123.469 259.685 -31.0894 60.0672 53.392 -75.178 PRESSAVG: 3098000 -3.15616 9.9651 9.7458 9.96514 29.0995 18.86 9.7458 18.86 -7.35103 GPRESSAVG: 3098000 -3.14069 9.71113 9.75335 10.1355 28.9068 19.0611 9.76495 18.6238 -7.17574 TIMING: 3098000 CPU: 8451.79, 0.00257847/step Wall: 8451.79, 0.00257847/step, 1.36229 hours remaining, 209.191406 MB of memory in use. ENERGY: 3098000 610.8232 1823.9602 1735.1096 111.4296 -212155.6492 18297.6402 0.0000 0.0000 34671.1934 -154905.4929 300.6866 -189576.6862 -154805.4627 299.4761 48.0112 85.3771 562174.2768 6.1974 6.1968 PRESSURE: 3099000 -48.0628 -216.129 -50.3515 -216.128 106.981 -86.708 -50.3505 -86.7087 142.319 GPRESSURE: 3099000 -30.0972 -238.596 -109.505 -218.673 133.341 -79.7056 -2.44575 -10.5235 195.893 PRESSAVG: 3099000 2.23892 15.2548 13.0926 15.2549 13.9888 2.64139 13.0925 2.64137 -17.7551 GPRESSAVG: 3099000 2.15799 15.9287 13.2536 14.7575 14.3376 2.44232 12.8655 3.01808 -17.7436 TIMING: 3099000 CPU: 8454.37, 0.00258116/step Wall: 8454.37, 0.00258116/step, 1.363 hours remaining, 209.191406 MB of memory in use. ENERGY: 3099000 597.6445 1810.4900 1759.9977 116.7693 -212071.7662 18282.4185 0.0000 0.0000 34573.7871 -154930.6593 299.8418 -189504.4463 -154835.0861 300.0535 67.0788 99.7124 561709.6239 -0.5091 -0.4160 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3100000 WRITING COORDINATES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3100000 105.258 87.3137 -66.8822 87.3143 -110.043 -12.8139 -66.8827 -12.8126 161.76 GPRESSURE: 3100000 155.467 60.6272 -50.1435 90.1536 -84.1257 -33.7391 -22.1391 7.12387 170.631 PRESSAVG: 3100000 9.92085 -5.48321 -23.1743 -5.48322 -38.865 10.6116 -23.1743 10.6117 35.8192 GPRESSAVG: 3100000 9.88785 -5.72747 -23.4355 -4.95576 -39.2228 10.5178 -22.6708 10.1076 36.073 TIMING: 3100000 CPU: 8457.02, 0.00265336/step Wall: 8457.02, 0.00265336/step, 1.40039 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3100000 588.2514 1808.5680 1729.7375 109.6091 -211774.5954 18120.3120 0.0000 0.0000 34553.0864 -154865.0309 299.6623 -189418.1172 -154773.3800 301.7121 52.3252 80.6576 560465.6188 2.2917 2.2460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3100000 WRITING VELOCITIES TO RESTART FILE AT STEP 3100000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 8461.06 LDB: ============== END OF LOAD BALANCING =============== 8461.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8461.06 LDB: ============= START OF LOAD BALANCING ============== 8461.32 LDB: Largest compute 5832 load 0.021205 is 17.8% of average load 0.119149 LDB: Average compute 0.001342 is 1.1% of average load 0.119149 LDB: TIME 8461.32 LOAD: AVG 0.119149 MAX 0.169763 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 8461.32 LOAD: AVG 0.119149 MAX 0.169763 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: TIME 8461.32 LOAD: AVG 0.119149 MAX 0.169763 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: ============== END OF LOAD BALANCING =============== 8461.32 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8461.33 PRESSURE: 3101000 -275.604 80.0483 16.1118 80.0482 39.2247 17.7276 16.1122 17.7269 -317.587 GPRESSURE: 3101000 -225.423 63.0257 -4.5918 119.629 54.2621 4.2035 -63.8543 37.5722 -277.058 PRESSAVG: 3101000 -20.9198 21.6085 -9.09074 21.6085 12.7265 -0.476213 -9.09073 -0.476219 11.1608 GPRESSAVG: 3101000 -20.805 21.3101 -8.74316 21.819 12.6754 -0.445155 -9.54189 -0.143126 11.3315 TIMING: 3101000 CPU: 8459.62, 0.00259648/step Wall: 8459.62, 0.00259648/step, 1.36964 hours remaining, 208.875000 MB of memory in use. ENERGY: 3101000 635.1394 1821.2718 1724.2239 103.0315 -211949.9546 17939.8507 0.0000 0.0000 34654.1748 -155072.2624 300.5390 -189726.4373 -154979.9351 300.1423 -184.6556 -149.4064 560213.4758 0.9892 1.0673 PRESSURE: 3102000 -118.479 29.4425 -63.9161 29.4417 -15.9074 -50.9658 -63.916 -50.9666 -3.69157 GPRESSURE: 3102000 -87.3563 77.5156 -39.0409 -4.95611 38.0795 17.2731 -72.6272 -106.8 22.6353 PRESSAVG: 3102000 -26.9735 28.39 -2.21655 28.39 15.8099 28.9362 -2.21656 28.9363 8.41049 GPRESSAVG: 3102000 -26.7161 28.7887 -2.45675 27.7699 15.6716 29.2795 -1.92352 28.5774 8.36791 TIMING: 3102000 CPU: 8462.18, 0.00256234/step Wall: 8462.18, 0.00256234/step, 1.35092 hours remaining, 208.875000 MB of memory in use. ENERGY: 3102000 605.7865 1779.8712 1743.3710 103.5724 -211701.4204 17982.7237 0.0000 0.0000 34446.8274 -155039.2681 298.7408 -189486.0955 -154947.4504 299.6532 -46.0258 -8.8805 562208.4715 -0.9177 -0.8922 PRESSURE: 3103000 -32.6907 146.114 63.2979 146.114 91.4712 -199.717 63.2969 -199.717 -255.113 GPRESSURE: 3103000 22.2117 82.0497 47.5216 240.148 112.694 -135.725 34.6377 -207.398 -228.571 PRESSAVG: 3103000 11.5102 -10.7917 1.76259 -10.7917 -1.29813 -2.97756 1.76255 -2.97753 -6.85293 GPRESSAVG: 3103000 11.4825 -11.0462 1.65399 -10.1769 -1.4017 -3.10896 1.93657 -3.26491 -6.77642 TIMING: 3103000 CPU: 8464.75, 0.002572/step Wall: 8464.75, 0.002572/step, 1.3553 hours remaining, 208.875000 MB of memory in use. ENERGY: 3103000 596.6394 1868.1443 1710.0980 99.7973 -211893.4209 18103.8208 0.0000 0.0000 34586.1299 -154928.7912 299.9489 -189514.9211 -154832.0608 299.8034 -65.4440 -31.2215 562559.0038 1.1197 1.1015 PRESSURE: 3104000 79.8246 46.8146 108.018 46.814 76.6039 -92.0766 108.017 -92.0766 -7.41412 GPRESSURE: 3104000 127.341 78.1281 140.264 -61.1195 134.426 -137.74 61.5984 -13.8826 -3.59867 PRESSAVG: 3104000 25.618 -7.06431 24.8123 -7.0643 -13.1716 -31.7965 24.8123 -31.7965 6.60707 GPRESSAVG: 3104000 25.743 -6.69132 25.0772 -7.16769 -13.2614 -32.081 24.893 -31.0868 6.78282 TIMING: 3104000 CPU: 8467.32, 0.00256938/step Wall: 8467.32, 0.00256938/step, 1.35321 hours remaining, 208.875000 MB of memory in use. ENERGY: 3104000 584.0435 1769.9114 1737.6493 95.9833 -211889.4411 18136.8807 0.0000 0.0000 34472.2001 -155092.7728 298.9608 -189564.9729 -155000.9443 300.4834 49.6714 86.0562 561658.0955 6.3511 6.4215 LDB: ============= START OF LOAD BALANCING ============== 8471.35 LDB: ============== END OF LOAD BALANCING =============== 8471.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8471.35 LDB: ============= START OF LOAD BALANCING ============== 8471.61 LDB: Largest compute 5832 load 0.019351 is 16.3% of average load 0.119080 LDB: Average compute 0.001355 is 1.1% of average load 0.119080 LDB: TIME 8471.62 LOAD: AVG 0.11908 MAX 0.169484 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.902 MB LDB: TIME 8471.62 LOAD: AVG 0.11908 MAX 0.169484 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 8471.62 LOAD: AVG 0.11908 MAX 0.169484 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8471.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8471.62 PRESSURE: 3105000 -160.636 154.585 80.2773 154.584 258.988 -3.20164 80.2782 -3.20089 160.938 GPRESSURE: 3105000 -87.9882 132.753 18.867 125.67 235.715 -28.6328 46.2403 106.612 217.045 PRESSAVG: 3105000 -45.2718 -14.505 5.10137 -14.505 23.7681 -12.8074 5.10136 -12.8074 22.0387 GPRESSAVG: 3105000 -45.2916 -14.9283 4.65521 -14.4616 23.8965 -12.6147 5.14915 -13.0206 21.9294 TIMING: 3105000 CPU: 8469.91, 0.00259/step Wall: 8469.91, 0.00259/step, 1.36335 hours remaining, 208.160156 MB of memory in use. ENERGY: 3105000 554.7389 1854.0930 1730.7127 115.0843 -212308.2846 18226.6992 0.0000 0.0000 34552.4105 -155274.5460 299.6564 -189826.9565 -155176.9709 299.8523 86.4300 121.5903 562500.3179 0.1783 0.1781 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 -78.6479 21.4605 -100.267 21.4609 -46.0277 -88.5412 -100.265 -88.541 -166.115 GPRESSURE: 3106000 -45.8664 74.694 -48.9697 -45.4327 6.33157 -76.0427 -51.4221 -110.924 -145.664 PRESSAVG: 3106000 34.3942 -3.13924 -26.0909 -3.13926 -47.5741 7.33356 -26.0908 7.33352 8.15233 GPRESSAVG: 3106000 34.2689 -3.34306 -25.5703 -3.01343 -47.4622 7.1428 -26.5009 7.47565 8.05043 TIMING: 3106000 CPU: 8472.52, 0.00261208/step Wall: 8472.52, 0.00261208/step, 1.37424 hours remaining, 208.160156 MB of memory in use. ENERGY: 3106000 583.2933 1767.9292 1725.6883 109.6930 -211937.5572 17853.5048 0.0000 0.0000 34414.9051 -155482.5435 298.4639 -189897.4486 -155388.8296 299.3602 -96.9302 -61.7328 560505.0934 -1.6758 -1.7143 PRESSURE: 3107000 30.3905 -91.3077 29.6372 -91.3074 -257.142 -70.0451 29.6378 -70.0441 170.529 GPRESSURE: 3107000 111.179 -184.379 100.68 -47.3832 -197.897 -94.6674 -34.4395 -107.268 122.73 PRESSAVG: 3107000 7.91657 20.5004 -17.438 20.5004 -2.3947 -14.8884 -17.438 -14.8884 -3.70023 GPRESSAVG: 3107000 7.92751 20.3482 -18.1374 20.6828 -2.56144 -14.5702 -17.1109 -14.8002 -3.73391 TIMING: 3107000 CPU: 8475.09, 0.00256696/step Wall: 8475.09, 0.00256696/step, 1.34979 hours remaining, 208.160156 MB of memory in use. ENERGY: 3107000 606.0618 1787.3258 1730.8539 112.3583 -212236.0140 18204.6895 0.0000 0.0000 34402.7945 -155391.9302 298.3589 -189794.7247 -155297.0399 298.9955 -18.7407 12.0036 562002.1674 0.6072 0.5441 PRESSURE: 3108000 -96.0553 -26.1725 147.986 -26.1724 -199.077 10.9263 147.984 10.927 -74.1195 GPRESSURE: 3108000 -46.9051 -91.1788 126.43 13.7625 -160.107 -0.156091 139.864 36.2041 -64.0935 PRESSAVG: 3108000 21.7932 -5.90612 14.574 -5.90613 -4.12096 -0.804363 14.574 -0.804403 -12.584 GPRESSAVG: 3108000 21.8529 -5.38285 15.035 -6.23012 -4.10534 -1.02148 14.5251 -0.819371 -12.813 TIMING: 3108000 CPU: 8477.66, 0.00257254/step Wall: 8477.66, 0.00257254/step, 1.35201 hours remaining, 208.160156 MB of memory in use. ENERGY: 3108000 597.0919 1796.6648 1740.9718 104.3162 -212572.5917 18358.7897 0.0000 0.0000 34351.1652 -155623.5920 297.9111 -189974.7572 -155526.7479 298.7837 -123.0841 -90.3685 564184.0380 1.6961 1.6448 LDB: ============= START OF LOAD BALANCING ============== 8481.69 LDB: ============== END OF LOAD BALANCING =============== 8481.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8481.69 LDB: ============= START OF LOAD BALANCING ============== 8481.95 LDB: Largest compute 5832 load 0.019291 is 16.2% of average load 0.119065 LDB: Average compute 0.001340 is 1.1% of average load 0.119065 LDB: TIME 8481.95 LOAD: AVG 0.119065 MAX 0.172819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 8481.95 LOAD: AVG 0.119065 MAX 0.172819 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 8481.95 LOAD: AVG 0.119065 MAX 0.172819 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8481.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8481.96 PRESSURE: 3109000 18.3689 -48.8645 16.6416 -48.8656 39.0306 -168.8 16.6414 -168.799 22.1083 GPRESSURE: 3109000 31.679 3.85564 18.5725 -65.4941 113.867 -267.338 -3.45707 -57.7026 44.0665 PRESSAVG: 3109000 -3.69874 13.3998 -8.69272 13.3999 -35.3859 -13.8664 -8.69271 -13.8664 15.4047 GPRESSAVG: 3109000 -3.67083 12.9711 -8.62796 13.3238 -35.3277 -13.9592 -8.56676 -14.287 15.5408 TIMING: 3109000 CPU: 8480.25, 0.00258725/step Wall: 8480.25, 0.00258725/step, 1.35903 hours remaining, 209.828125 MB of memory in use. ENERGY: 3109000 569.6759 1834.7811 1726.1674 104.6821 -212615.9658 18426.9999 0.0000 0.0000 34239.7839 -155713.8755 296.9452 -189953.6594 -155620.8904 298.3645 26.5026 63.2040 563161.7183 -7.8933 -7.8193 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3110000 WRITING COORDINATES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3110000 79.395 56.4933 -144.975 56.4948 -47.0068 -37.954 -144.976 -37.9548 20.0989 GPRESSURE: 3110000 145.409 151.388 -220.478 -2.74479 -36.4695 -15.6901 -169.315 -51.7717 23.2611 PRESSAVG: 3110000 12.5391 4.44687 2.12133 4.44688 -16.7209 -23.3999 2.12132 -23.3999 2.12165 GPRESSAVG: 3110000 12.4739 4.28612 2.05569 4.60295 -16.8143 -23.598 2.29285 -22.968 2.06453 TIMING: 3110000 CPU: 8482.82, 0.00257331/step Wall: 8482.82, 0.00257331/step, 1.35099 hours remaining, 209.828125 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: 3110000 612.1740 1800.0483 1716.9125 102.6646 -212403.5613 18180.6046 0.0000 0.0000 34557.8961 -155433.2613 299.7040 -189991.1574 -155338.5085 298.5864 17.4957 44.0670 560973.9622 -0.6867 -0.7586 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3110000 WRITING VELOCITIES TO RESTART FILE AT STEP 3110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3111000 53.4483 -166.09 6.30085 -166.089 179.173 -54.2627 6.3015 -54.2623 195.229 GPRESSURE: 3111000 89.3818 -166.115 32.2616 -102.478 246.888 -128.363 -80.4114 -94.2849 192.431 PRESSAVG: 3111000 30.2115 -6.43126 -9.94125 -6.43126 4.5379 18.9866 -9.94125 18.9865 -32.709 GPRESSAVG: 3111000 30.0128 -6.43835 -9.62694 -6.24662 4.81292 18.9687 -10.6246 19.1055 -32.5872 TIMING: 3111000 CPU: 8485.41, 0.00258238/step Wall: 8485.41, 0.00258238/step, 1.35503 hours remaining, 209.828125 MB of memory in use. ENERGY: 3111000 573.8506 1751.2795 1749.5300 115.9214 -212793.6547 18524.7218 0.0000 0.0000 34391.7482 -155686.6032 298.2631 -190078.3514 -155596.0863 298.3309 142.6168 176.2338 560360.1371 0.6801 0.7462 PRESSURE: 3112000 19.6126 176.577 -162.135 176.578 17.2603 66.1314 -162.135 66.1319 -206.664 GPRESSURE: 3112000 4.77827 133.327 -87.3092 221.528 103.046 108.906 -96.4999 62.302 -180.807 PRESSAVG: 3112000 -1.82743 0.946061 14.5103 0.94609 23.6042 -10.6773 14.5102 -10.6773 -8.81384 GPRESSAVG: 3112000 -2.08704 1.11729 14.5269 0.484467 23.7118 -10.7668 14.7816 -10.12 -8.61807 TIMING: 3112000 CPU: 8487.98, 0.00257368/step Wall: 8487.98, 0.00257368/step, 1.34975 hours remaining, 209.828125 MB of memory in use. ENERGY: 3112000 603.6413 1828.6311 1706.2219 91.6318 -212693.1134 18322.5388 0.0000 0.0000 34456.2404 -155684.2082 298.8224 -190140.4486 -155583.1571 297.9124 -56.5969 -24.3277 562057.5807 4.3210 4.3356 LDB: ============= START OF LOAD BALANCING ============== 8492.01 LDB: ============== END OF LOAD BALANCING =============== 8492.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8492.01 LDB: ============= START OF LOAD BALANCING ============== 8492.27 LDB: Largest compute 5832 load 0.019573 is 16.4% of average load 0.119099 LDB: Average compute 0.001342 is 1.1% of average load 0.119099 LDB: TIME 8492.27 LOAD: AVG 0.119099 MAX 0.170173 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.371 MB LDB: TIME 8492.27 LOAD: AVG 0.119099 MAX 0.170173 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: TIME 8492.27 LOAD: AVG 0.119099 MAX 0.170173 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8492.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8492.28 PRESSURE: 3113000 -59.0752 85.8289 92.3078 85.8302 -176.994 -100.466 92.3079 -100.467 -36.4801 GPRESSURE: 3113000 -50.2073 58.321 87.8371 87.0089 -93.3901 -65.4365 165.59 -65.6364 -34.392 PRESSAVG: 3113000 -26.037 -12.4344 26.714 -12.4343 27.6231 -38.0792 26.714 -38.0792 -7.05874 GPRESSAVG: 3113000 -25.8045 -12.8488 26.4309 -12.1276 27.6577 -38.1369 26.6317 -38.4796 -7.33973 TIMING: 3113000 CPU: 8490.57, 0.00259522/step Wall: 8490.57, 0.00259522/step, 1.36033 hours remaining, 207.648438 MB of memory in use. ENERGY: 3113000 618.3489 1734.1202 1724.4239 96.2268 -212287.5614 18294.5342 0.0000 0.0000 34649.3819 -155170.5254 300.4974 -189819.9074 -155076.1913 299.0579 -90.8496 -59.3298 562899.9063 -1.8242 -1.8288 PRESSURE: 3114000 62.2227 -24.564 -0.888126 -24.5646 -234.001 134.282 -0.886857 134.281 66.5175 GPRESSURE: 3114000 76.2588 10.872 -11.0229 -21.7636 -174.204 117.41 -42.6582 5.41118 76.3961 PRESSAVG: 3114000 -44.3238 4.05747 17.4877 4.05747 9.96149 31.6184 17.4877 31.6184 13.2909 GPRESSAVG: 3114000 -44.2604 4.68231 17.7731 3.70346 9.75156 31.4935 17.8261 31.6428 13.5587 TIMING: 3114000 CPU: 8493.15, 0.00257021/step Wall: 8493.15, 0.00257021/step, 1.3465 hours remaining, 207.648438 MB of memory in use. ENERGY: 3114000 578.0822 1818.4923 1736.0921 103.7237 -212400.6410 18285.4234 0.0000 0.0000 34357.6467 -155521.1807 297.9673 -189878.8274 -155424.0322 298.9809 -35.0868 -7.1830 562994.3415 -7.0238 -6.9834 PRESSURE: 3115000 57.6829 -50.4488 -21.7095 -50.4494 -187.072 28.5984 -21.7097 28.5971 83.82 GPRESSURE: 3115000 101.993 -58.4521 -47.5674 -12.2432 -146.551 -88.4424 -18.4504 88.9468 94.1942 PRESSAVG: 3115000 18.431 6.11962 11.7931 6.11964 -31.006 9.1494 11.7931 9.14942 0.628162 GPRESSAVG: 3115000 18.3586 5.8301 11.7632 6.27987 -30.8832 9.4644 11.7279 9.13465 0.632342 TIMING: 3115000 CPU: 8495.73, 0.00258257/step Wall: 8495.73, 0.00258257/step, 1.35226 hours remaining, 207.648438 MB of memory in use. ENERGY: 3115000 590.3535 1806.4454 1748.2650 89.8003 -212499.9277 18280.2491 0.0000 0.0000 34528.5684 -155456.2461 299.4497 -189984.8145 -155371.9936 298.7873 -15.1896 16.5454 562250.0238 -3.9823 -3.9641 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3115000 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: 3116000 26.5546 -4.03735 -94.8216 -4.03699 -232.569 -57.3981 -94.8209 -57.3986 -94.9843 GPRESSURE: 3116000 86.6663 27.8795 -26.4642 -35.9725 -236.351 -73.8058 -112.95 -5.82764 -46.2222 PRESSAVG: 3116000 -18.2711 3.56204 -32.0056 3.56203 -11.7663 -16.2195 -32.0056 -16.2195 27.926 GPRESSAVG: 3116000 -18.3026 3.5312 -31.8812 3.3019 -11.632 -16.2647 -32.0115 -16.0466 27.7803 TIMING: 3116000 CPU: 8506.95, 0.0112183/step Wall: 8506.95, 0.0112183/step, 5.87092 hours remaining, 207.648438 MB of memory in use. ENERGY: 3116000 612.5358 1777.2352 1724.6482 95.3074 -212362.0408 18293.0237 0.0000 0.0000 34486.6229 -155372.6674 299.0859 -189859.2904 -155281.6019 299.2987 -100.3330 -65.3024 562157.1459 -0.7038 -0.7181 LDB: ============= START OF LOAD BALANCING ============== 8510.97 LDB: ============== END OF LOAD BALANCING =============== 8510.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8510.97 LDB: ============= START OF LOAD BALANCING ============== 8511.23 LDB: Largest compute 5832 load 0.019286 is 16.2% of average load 0.119025 LDB: Average compute 0.001345 is 1.1% of average load 0.119025 LDB: TIME 8511.23 LOAD: AVG 0.119025 MAX 0.172608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 8511.23 LOAD: AVG 0.119025 MAX 0.172608 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 8511.23 LOAD: AVG 0.119025 MAX 0.172608 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8511.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8511.24 PRESSURE: 3117000 -2.18658 -197.076 56.5627 -197.077 115.568 75.6413 56.5625 75.6437 127.106 GPRESSURE: 3117000 21.8295 -182.341 119.796 -176.629 132.61 92.9092 -1.34629 76.3956 176.294 PRESSAVG: 3117000 -35.8861 13.4275 -23.5972 13.4275 12.08 11.9394 -23.5973 11.9393 16.8372 GPRESSAVG: 3117000 -35.8454 13.602 -23.8472 13.4476 11.9324 12.0456 -23.5231 11.5354 16.8661 TIMING: 3117000 CPU: 8509.53, 0.00258288/step Wall: 8509.53, 0.00258288/step, 1.35099 hours remaining, 210.472656 MB of memory in use. ENERGY: 3117000 626.3637 1777.5754 1727.2789 107.6157 -212832.0673 18415.8288 0.0000 0.0000 34785.3152 -155392.0896 301.6763 -190177.4048 -155295.3115 299.1273 80.1625 110.2446 559676.2078 -2.3230 -2.3490 PRESSURE: 3118000 -129.937 -12.8466 -89.8838 -12.8469 396.323 -2.42795 -89.8846 -2.42908 -17.8829 GPRESSURE: 3118000 -39.5981 -29.1035 -2.12614 14.983 366.769 22.908 -128.731 53.7929 28.4336 PRESSAVG: 3118000 -9.48311 -21.8832 7.54089 -21.8831 -5.47754 -19.2102 7.54089 -19.2102 11.9988 GPRESSAVG: 3118000 -9.3757 -21.9739 7.68218 -22.129 -5.63141 -18.8868 7.57903 -18.9059 12.1015 TIMING: 3118000 CPU: 8512.1, 0.00257593/step Wall: 8512.1, 0.00257593/step, 1.34664 hours remaining, 210.675781 MB of memory in use. ENERGY: 3118000 598.4222 1690.1021 1729.0488 89.2364 -212452.1895 18348.1707 0.0000 0.0000 34414.7722 -155582.4371 298.4628 -189997.2093 -155494.1933 298.0651 82.8342 118.5348 561496.8843 -0.9873 -0.9685 PRESSURE: 3119000 -43.0022 -18.0184 -189.337 -18.0189 26.4851 -280.858 -189.338 -280.861 -360.519 GPRESSURE: 3119000 -40.1015 -50.3929 -162.729 53.6549 44.464 -252.847 -126.768 -190.018 -287.787 PRESSAVG: 3119000 -22.2319 7.16733 11.9979 7.16728 22.4816 -18.7784 11.9979 -18.7785 4.00765 GPRESSAVG: 3119000 -22.2257 6.94778 12.378 7.46927 22.623 -19.2183 11.5549 -18.6249 3.82626 TIMING: 3119000 CPU: 8514.68, 0.0025771/step Wall: 8514.68, 0.0025771/step, 1.34653 hours remaining, 210.675781 MB of memory in use. ENERGY: 3119000 585.1364 1721.5176 1746.5287 96.6497 -212376.6660 18083.6129 0.0000 0.0000 34522.9925 -155620.2283 299.4013 -190143.2208 -155526.7889 298.6063 -125.6785 -94.4749 561652.9569 1.4191 1.4078 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3120000 WRITING COORDINATES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3120000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3120000 170.854 20.0375 -83.2369 20.0377 27.2584 74.459 -83.2382 74.4586 -106.168 GPRESSURE: 3120000 199.069 -9.34623 -146.425 62.4426 59.7881 137.048 45.2539 22.3233 -78.4503 PRESSAVG: 3120000 32.9734 -3.99914 -16.0806 -3.99916 -3.45134 -5.30967 -16.0806 -5.30962 -33.9016 GPRESSAVG: 3120000 32.8977 -3.95328 -16.2617 -3.89644 -3.56236 -4.91787 -15.4373 -5.7615 -33.8218 TIMING: 3120000 CPU: 8517.28, 0.00259522/step Wall: 8517.28, 0.00259522/step, 1.35528 hours remaining, 210.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3120000 591.0270 1765.3064 1730.6589 95.1172 -211855.2255 18091.8622 0.0000 0.0000 34565.6841 -155015.5697 299.7715 -189581.2538 -154926.5411 299.4569 30.6478 60.1357 561398.2163 -1.4598 -1.4955 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3120000 LDB: ============= START OF LOAD BALANCING ============== 8521.31 LDB: ============== END OF LOAD BALANCING =============== 8521.31 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8521.31 LDB: ============= START OF LOAD BALANCING ============== 8521.57 LDB: Largest compute 5832 load 0.020034 is 16.8% of average load 0.119126 LDB: Average compute 0.001346 is 1.1% of average load 0.119126 LDB: TIME 8521.57 LOAD: AVG 0.119126 MAX 0.17009 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.184 MB LDB: TIME 8521.58 LOAD: AVG 0.119126 MAX 0.17009 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: TIME 8521.58 LOAD: AVG 0.119126 MAX 0.17009 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.25 MB LDB: ============== END OF LOAD BALANCING =============== 8521.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8521.58 PRESSURE: 3121000 81.633 96.7596 -26.8782 96.7608 32.8564 -197.736 -26.8786 -197.737 -458.948 GPRESSURE: 3121000 63.1005 79.4438 -3.0654 -26.7059 91.196 -208.21 -45.9537 -232.332 -401.374 PRESSAVG: 3121000 10.4021 11.8924 2.35614 11.8924 -36.0577 -1.29683 2.35612 -1.29686 11.6694 GPRESSAVG: 3121000 10.4436 12.1369 2.10014 11.1558 -35.9219 -1.63061 1.72705 -1.2661 11.5274 TIMING: 3121000 CPU: 8519.87, 0.00259352/step Wall: 8519.87, 0.00259352/step, 1.35367 hours remaining, 208.863281 MB of memory in use. ENERGY: 3121000 599.5104 1827.8870 1709.3313 102.4480 -212133.8089 18074.4158 0.0000 0.0000 34650.0134 -155170.2031 300.5029 -189820.2165 -155074.0209 300.0010 -114.8197 -82.3590 560299.2443 -4.6621 -4.6503 PRESSURE: 3122000 -103.259 -100.561 -107.307 -100.561 -120.872 20.7186 -107.307 20.7197 171.321 GPRESSURE: 3122000 -58.5432 -142.134 -138.141 -84.4565 -59.7003 16.5017 -102.993 -3.07095 166.916 PRESSAVG: 3122000 18.3982 -18.7683 11.9898 -18.7682 -51.644 -21.4504 11.9899 -21.4505 43.0633 GPRESSAVG: 3122000 18.6099 -19.118 12.2009 -18.157 -51.8947 -21.5967 11.9486 -21.579 42.9938 TIMING: 3122000 CPU: 8522.44, 0.00256953/step Wall: 8522.44, 0.00256953/step, 1.34044 hours remaining, 209.062500 MB of memory in use. ENERGY: 3122000 653.0677 1761.7022 1754.6711 99.3498 -212589.7552 18269.5600 0.0000 0.0000 34773.6476 -155277.7569 301.5751 -190051.4045 -155186.1528 299.5311 -17.6032 16.2242 559724.4480 3.2725 3.2363 PRESSURE: 3123000 20.8812 96.1518 -35.3339 96.1516 97.6053 -139.107 -35.3335 -139.107 -54.6906 GPRESSURE: 3123000 58.5152 34.0721 -24.8046 99.2529 105.548 -91.8045 -19.4461 -141.47 -5.77296 PRESSAVG: 3123000 -3.41473 -0.166151 14.1108 -0.1661 -17.1449 1.20551 14.1108 1.20555 23.0442 GPRESSAVG: 3123000 -3.57267 -0.0827031 13.7492 -0.0632338 -16.9096 1.09061 13.9651 1.15911 22.9917 TIMING: 3123000 CPU: 8525.01, 0.00257454/step Wall: 8525.01, 0.00257454/step, 1.34234 hours remaining, 209.062500 MB of memory in use. ENERGY: 3123000 603.8236 1791.4063 1709.9054 94.2496 -212494.8071 18383.8616 0.0000 0.0000 34638.8564 -155272.7041 300.4061 -189911.5606 -155176.9102 299.0746 21.2653 52.7635 562956.1556 0.8282 0.8365 PRESSURE: 3124000 57.2797 -16.9045 -209.36 -16.9042 71.6921 173.316 -209.36 173.317 33.3767 GPRESSURE: 3124000 90.6623 84.6238 -162.289 -83.768 141.664 230.686 -223.124 154.383 33.7873 PRESSAVG: 3124000 19.0533 2.69705 10.3185 2.69704 14.9176 -12.1105 10.3185 -12.1105 -14.272 GPRESSAVG: 3124000 19.0228 2.85814 10.7215 2.87184 15.0034 -11.9221 10.3704 -11.9365 -14.0425 TIMING: 3124000 CPU: 8527.58, 0.00256499/step Wall: 8527.58, 0.00256499/step, 1.33665 hours remaining, 209.062500 MB of memory in use. ENERGY: 3124000 574.7677 1828.8132 1709.6558 101.0498 -212446.4717 18329.1790 0.0000 0.0000 34493.2811 -155409.7251 299.1436 -189903.0061 -155310.6387 299.5041 54.1161 88.7044 561207.7204 6.5663 6.6612 LDB: ============= START OF LOAD BALANCING ============== 8531.6 LDB: ============== END OF LOAD BALANCING =============== 8531.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8531.61 LDB: ============= START OF LOAD BALANCING ============== 8531.86 LDB: Largest compute 5832 load 0.020974 is 17.6% of average load 0.119125 LDB: Average compute 0.001346 is 1.1% of average load 0.119125 LDB: TIME 8531.87 LOAD: AVG 0.119125 MAX 0.169772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.293 MB LDB: TIME 8531.87 LOAD: AVG 0.119125 MAX 0.169772 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: TIME 8531.87 LOAD: AVG 0.119125 MAX 0.169772 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8531.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8531.87 PRESSURE: 3125000 -54.3108 158.804 24.7865 158.803 -219.48 53.8948 24.7861 53.8953 -22.0969 GPRESSURE: 3125000 -0.351905 128.236 81.8703 180.951 -208.714 79.3872 42.1149 29.2562 18.541 PRESSAVG: 3125000 -13.6869 5.07834 -46.2956 5.07836 21.2074 12.3609 -46.2956 12.3609 1.39751 GPRESSAVG: 3125000 -13.6633 5.20391 -46.7511 4.49394 21.1268 12.4036 -46.013 12.3731 1.45301 TIMING: 3125000 CPU: 8530.17, 0.00258938/step Wall: 8530.17, 0.00258938/step, 1.34863 hours remaining, 208.363281 MB of memory in use. ENERGY: 3125000 603.5403 1815.2287 1707.5719 95.0952 -212524.8983 18337.3364 0.0000 0.0000 34271.5541 -155694.5716 297.2207 -189966.1257 -155596.1567 298.6130 -98.6292 -63.5082 562861.3893 2.9727 2.9722 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3125000 WRITING VELOCITIES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3125000 WRITING COORDINATES TO RESTART FILE AT STEP 3125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3126000 369.457 -100.048 31.1785 -100.05 78.4428 -11.1083 31.1785 -11.1076 74.8921 GPRESSURE: 3126000 372.686 -92.2179 12.3508 -51.9369 112.066 87.2491 62.9482 -54.7461 123.225 PRESSAVG: 3126000 -2.26347 -25.3213 -29.9901 -25.3213 -20.744 -6.08257 -29.9902 -6.08257 16.0243 GPRESSAVG: 3126000 -2.28892 -25.2239 -30.0835 -24.7577 -20.7254 -6.31459 -30.1392 -6.32804 16.0055 TIMING: 3126000 CPU: 8544.48, 0.0143125/step Wall: 8544.48, 0.0143125/step, 7.45045 hours remaining, 208.562500 MB of memory in use. ENERGY: 3126000 569.9673 1795.8920 1716.2013 104.6681 -212602.9808 18687.3396 0.0000 0.0000 34593.1563 -155135.7563 300.0098 -189728.9125 -155036.2546 298.4291 174.2639 202.6591 562512.3929 -2.3277 -2.3363 PRESSURE: 3127000 -74.7003 52.8146 -8.10339 52.8155 113.067 74.5039 -8.10361 74.5036 -188.982 GPRESSURE: 3127000 -47.9844 68.326 16.7955 -82.5083 106.159 39.9301 7.30206 100.676 -109.477 PRESSAVG: 3127000 5.00893 -5.92643 -22.4293 -5.92642 26.6242 -14.4408 -22.4293 -14.4408 -17.0927 GPRESSAVG: 3127000 4.77936 -5.97313 -22.0474 -6.0768 26.7606 -14.9239 -22.7458 -13.9847 -17.0691 TIMING: 3127000 CPU: 8547.05, 0.00257154/step Wall: 8547.05, 0.00257154/step, 1.33792 hours remaining, 208.562500 MB of memory in use. ENERGY: 3127000 585.7986 1766.3820 1746.2605 110.8721 -212136.4249 18299.8261 0.0000 0.0000 34396.8467 -155230.4388 298.3073 -189627.2855 -155133.6559 299.8680 -50.2050 -17.1007 561049.8301 4.8468 4.8236 PRESSURE: 3128000 -100.681 -13.9174 34.1896 -13.9168 -135.435 -103.523 34.19 -103.523 -127.424 GPRESSURE: 3128000 -86.6836 68.5368 21.7465 -44.7923 -69.3383 -89.7366 79.237 -72.7578 -111.998 PRESSAVG: 3128000 -19.7975 -29.4404 14.6392 -29.4403 37.0931 5.03198 14.6392 5.032 -12.8719 GPRESSAVG: 3128000 -19.5704 -29.3499 14.8355 -29.3971 37.0139 5.5551 14.5873 4.81948 -13.2366 TIMING: 3128000 CPU: 8549.62, 0.00256789/step Wall: 8549.62, 0.00256789/step, 1.3353 hours remaining, 208.562500 MB of memory in use. ENERGY: 3128000 619.1044 1785.8128 1713.9765 93.2387 -212569.5005 18258.8339 0.0000 0.0000 34688.9773 -155409.5569 300.8408 -190098.5342 -155313.6150 299.1234 -121.1800 -89.3400 561173.0005 1.4746 1.4023 LDB: ============= START OF LOAD BALANCING ============== 8553.65 LDB: ============== END OF LOAD BALANCING =============== 8553.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8553.65 LDB: ============= START OF LOAD BALANCING ============== 8553.9 LDB: Largest compute 5832 load 0.020337 is 17.1% of average load 0.119224 LDB: Average compute 0.001350 is 1.1% of average load 0.119224 LDB: TIME 8553.91 LOAD: AVG 0.119224 MAX 0.165486 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 8553.91 LOAD: AVG 0.119224 MAX 0.165486 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 8553.91 LOAD: AVG 0.119224 MAX 0.165486 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8553.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8553.91 PRESSURE: 3129000 181.56 69.3809 -32.0432 69.3811 -1.56625 264.164 -32.0438 264.163 20.5564 GPRESSURE: 3129000 238.476 120.401 -17.7753 66.3089 27.4885 298.736 -29.1418 252.583 34.6129 PRESSAVG: 3129000 -7.40103 -11.3754 -3.82434 -11.3755 -0.121771 5.19844 -3.82431 5.19846 2.66476 GPRESSAVG: 3129000 -7.27776 -10.9399 -3.79798 -11.8444 -0.328469 4.83247 -3.58256 5.01267 2.62603 TIMING: 3129000 CPU: 8552.2, 0.00257754/step Wall: 8552.2, 0.00257754/step, 1.3396 hours remaining, 209.644531 MB of memory in use. ENERGY: 3129000 640.9593 1862.9141 1699.5692 90.6078 -212606.2704 18429.4702 0.0000 0.0000 34376.8763 -155505.8735 298.1341 -189882.7498 -155418.4587 299.1247 66.8499 100.1925 560671.4182 -1.6193 -1.6601 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 120.338 -66.1403 -27.708 -66.1402 351.321 42.8814 -27.7078 42.8817 151.426 GPRESSURE: 3130000 95.9793 -79.7757 -29.7098 -24.8175 402.672 110.019 -53.0986 -28.5138 218.566 PRESSAVG: 3130000 6.83754 15.8184 18.8157 15.8184 -5.14321 40.606 18.8157 40.606 21.5605 GPRESSAVG: 3130000 6.90014 15.4815 17.981 16.0904 -4.96559 40.9365 19.039 40.5378 21.3383 TIMING: 3130000 CPU: 8554.79, 0.0025878/step Wall: 8554.79, 0.0025878/step, 1.34422 hours remaining, 209.839844 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: 3130000 642.5140 1812.5787 1741.2875 95.0668 -212962.4752 18640.3561 0.0000 0.0000 34431.5511 -155599.1210 298.6083 -190030.6721 -155506.2665 298.4366 207.6949 239.0725 559385.7020 7.7516 7.7576 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3130000 PRESSURE: 3131000 -60.7143 -29.3335 -30.2944 -29.3336 140.359 -153.89 -30.2947 -153.89 112.371 GPRESSURE: 3131000 4.14217 -95.7596 2.13347 -9.28752 131.538 -125.615 -19.3993 -165.953 138.058 PRESSAVG: 3131000 -32.8196 8.29106 3.7149 8.29114 4.46829 -0.785641 3.71487 -0.785721 48.9283 GPRESSAVG: 3131000 -32.8747 8.50597 4.08877 8.32876 4.07188 -1.1291 3.16192 -0.202743 49 TIMING: 3131000 CPU: 8557.36, 0.00257681/step Wall: 8557.36, 0.00257681/step, 1.3378 hours remaining, 209.839844 MB of memory in use. ENERGY: 3131000 624.8292 1817.5027 1699.4309 99.3937 -212627.9781 18417.8972 0.0000 0.0000 34415.0843 -155553.8401 298.4655 -189968.9245 -155463.2546 298.4346 64.0051 91.2460 560965.4392 6.8590 6.7324 PRESSURE: 3132000 300.992 -116.475 -132.626 -116.475 -195.388 47.706 -132.626 47.7055 -17.6088 GPRESSURE: 3132000 349.085 -75.4251 -49.8517 -99.5927 -217.854 167.584 -158.089 -37.303 52.1972 PRESSAVG: 3132000 -10.1132 4.59047 -29.4913 4.59043 42.1372 37.7425 -29.4913 37.7425 -1.06686 GPRESSAVG: 3132000 -10.6919 4.76404 -29.3854 4.36157 42.7883 37.9303 -29.3979 37.1767 -0.960732 TIMING: 3132000 CPU: 8559.94, 0.00257555/step Wall: 8559.94, 0.00257555/step, 1.33643 hours remaining, 209.839844 MB of memory in use. ENERGY: 3132000 605.8497 1782.2262 1708.1526 98.5457 -212474.6993 18349.7540 0.0000 0.0000 34615.5262 -155314.6448 300.2038 -189930.1710 -155214.8683 298.5918 29.3316 61.1427 562739.3547 10.3190 10.3786 LDB: ============= START OF LOAD BALANCING ============== 8563.97 LDB: ============== END OF LOAD BALANCING =============== 8563.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8563.97 LDB: ============= START OF LOAD BALANCING ============== 8564.23 LDB: Largest compute 5832 load 0.020675 is 17.4% of average load 0.119088 LDB: Average compute 0.001339 is 1.1% of average load 0.119088 LDB: TIME 8564.23 LOAD: AVG 0.119088 MAX 0.170216 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 8564.23 LOAD: AVG 0.119088 MAX 0.170216 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 8564.23 LOAD: AVG 0.119088 MAX 0.170216 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8564.23 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8564.24 PRESSURE: 3133000 -108.569 -25.5696 94.3537 -25.5704 70.5973 -90.2691 94.354 -90.27 228.683 GPRESSURE: 3133000 -79.6836 -21.5754 118.344 -15.7064 87.8052 -111.582 91.0953 -55.2512 271.299 PRESSAVG: 3133000 -2.19496 -16.6359 -0.941266 -16.636 5.96327 -1.20949 -0.941251 -1.20954 19.7787 GPRESSAVG: 3133000 -2.0594 -16.9292 -0.949366 -15.8875 5.66208 -1.52365 -0.729077 -0.836485 19.7381 TIMING: 3133000 CPU: 8562.52, 0.00258319/step Wall: 8562.52, 0.00258319/step, 1.33967 hours remaining, 208.621094 MB of memory in use. ENERGY: 3133000 612.8793 1764.3359 1711.5231 96.1200 -212509.1102 18498.3034 0.0000 0.0000 34393.3478 -155432.6007 298.2769 -189825.9485 -155340.2624 298.8343 63.5706 93.1403 562604.7593 7.8490 7.7803 PRESSURE: 3134000 13.5422 -93.7672 -42.8168 -93.7656 -32.8416 -82.0304 -42.8167 -82.0295 -180.707 GPRESSURE: 3134000 59.5669 -59.8788 41.4032 -126.187 -20.9131 -78.306 5.11476 -115.982 -138.707 PRESSAVG: 3134000 -13.7688 -2.93186 -15.9924 -2.93186 10.3629 -10.8052 -15.9924 -10.8052 9.24858 GPRESSAVG: 3134000 -13.6494 -2.65323 -16.0408 -3.40746 10.313 -10.8364 -16.2683 -10.8298 9.0185 TIMING: 3134000 CPU: 8565.09, 0.00256678/step Wall: 8565.09, 0.00256678/step, 1.33045 hours remaining, 208.824219 MB of memory in use. ENERGY: 3134000 606.5000 1791.3314 1721.9788 97.0640 -212407.3028 18225.8877 0.0000 0.0000 34559.5501 -155404.9908 299.7183 -189964.5409 -155323.6405 298.6257 -66.6689 -33.3512 561404.9793 1.9475 1.8940 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3135000 WRITING COORDINATES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3135000 -200.416 -68.0948 84.1825 -68.0951 9.44129 -191.076 84.1819 -191.078 -106.885 GPRESSURE: 3135000 -82.5017 10.413 89.6698 -18.3295 4.19179 -230.019 -12.2105 -142.259 -108.386 PRESSAVG: 3135000 3.40502 36.6877 -7.70962 36.6877 -24.2493 -6.13653 -7.70963 -6.13657 25.9712 GPRESSAVG: 3135000 3.12784 36.5421 -8.09127 36.9823 -23.8979 -6.5084 -7.73417 -6.03706 25.8776 TIMING: 3135000 CPU: 8567.72, 0.00263519/step Wall: 8567.72, 0.00263519/step, 1.36518 hours remaining, 208.824219 MB of memory in use. ENERGY: 3135000 630.3139 1753.7208 1700.8863 102.5456 -212651.6533 18232.5398 0.0000 0.0000 34310.6853 -155920.9616 297.5601 -190231.6469 -155826.3788 299.0394 -99.2864 -62.2320 561287.0483 1.7090 1.7025 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3135000 PRESSURE: 3136000 -144.588 30.3639 -137.513 30.3634 -134.472 -55.8356 -137.513 -55.837 -169.619 GPRESSURE: 3136000 -140.744 55.4153 -76.1344 22.4238 -75.8102 -59.3887 -146.237 -36.4654 -137.018 PRESSAVG: 3136000 -30.7102 12.8243 25.4262 12.8243 47.8307 15.8169 25.4261 15.817 5.01065 GPRESSAVG: 3136000 -30.768 12.7256 26.0294 12.1026 47.7139 15.9483 25.301 16.1509 5.07567 TIMING: 3136000 CPU: 8570.29, 0.00256849/step Wall: 8570.29, 0.00256849/step, 1.32991 hours remaining, 208.824219 MB of memory in use. ENERGY: 3136000 597.9330 1769.2129 1717.6506 108.8663 -212548.4115 18023.6353 0.0000 0.0000 34459.9523 -155871.1610 298.8546 -190331.1133 -155779.1693 298.2463 -149.5594 -117.8576 560575.1495 7.3771 7.3405 LDB: ============= START OF LOAD BALANCING ============== 8574.32 LDB: ============== END OF LOAD BALANCING =============== 8574.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8574.32 LDB: ============= START OF LOAD BALANCING ============== 8574.58 LDB: Largest compute 5832 load 0.021599 is 18.1% of average load 0.119049 LDB: Average compute 0.001334 is 1.1% of average load 0.119049 LDB: TIME 8574.58 LOAD: AVG 0.119049 MAX 0.170327 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 8574.58 LOAD: AVG 0.119049 MAX 0.170327 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 8574.58 LOAD: AVG 0.119049 MAX 0.170327 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: ============== END OF LOAD BALANCING =============== 8574.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8574.59 PRESSURE: 3137000 -26.9467 112.457 -43.3778 112.457 43.1366 -56.0626 -43.3775 -56.0628 182.458 GPRESSURE: 3137000 15.1414 131.754 34.3466 100.552 114.89 -43.0728 -56.2497 -83.7772 161.864 PRESSAVG: 3137000 -36.7864 22.3798 -26.8824 22.3799 -19.891 3.25469 -26.8824 3.25473 50.1447 GPRESSAVG: 3137000 -36.5676 22.6478 -27.1356 22.6135 -19.9068 3.53778 -26.6262 2.64944 50.0217 TIMING: 3137000 CPU: 8572.88, 0.00258419/step Wall: 8572.88, 0.00258419/step, 1.33732 hours remaining, 208.160156 MB of memory in use. ENERGY: 3137000 574.1915 1751.1781 1724.5591 92.1991 -212431.9442 18169.9258 0.0000 0.0000 34488.3679 -155631.5227 299.1010 -190119.8907 -155534.2913 298.0465 66.2160 97.2986 559177.9303 -2.1776 -2.1509 PRESSURE: 3138000 -161.399 10.5926 -59.1015 10.5914 -132.114 122.506 -59.1009 122.505 62.0344 GPRESSURE: 3138000 -146.452 43.8365 -51.1262 -45.8553 -118.668 61.9104 -129.396 175.967 114.852 PRESSAVG: 3138000 -38.7547 -19.8974 -15.8059 -19.8974 11.1837 17.2735 -15.8059 17.2735 30.9809 GPRESSAVG: 3138000 -38.7276 -20.1612 -15.707 -19.9135 11.043 17.0479 -16.1487 17.5349 31.1816 TIMING: 3138000 CPU: 8575.45, 0.0025697/step Wall: 8575.45, 0.0025697/step, 1.3291 hours remaining, 208.363281 MB of memory in use. ENERGY: 3138000 589.4651 1799.0198 1725.8484 108.3143 -212466.8120 18333.8299 0.0000 0.0000 34573.6999 -155336.6346 299.8411 -189910.3345 -155249.2476 298.5932 -77.1595 -50.0889 562518.7014 1.1366 1.1657 PRESSURE: 3139000 -211.319 -26.1522 74.0706 -26.1523 -153.4 41.3588 74.07 41.3589 -316.161 GPRESSURE: 3139000 -167.387 -38.5521 52.7442 28.5743 -167.356 122.468 135.637 82.2239 -260.959 PRESSAVG: 3139000 35.614 0.936975 0.559522 0.936994 -6.6425 25.9014 0.559539 25.9013 -22.0372 GPRESSAVG: 3139000 35.3456 0.828626 0.363574 0.97931 -6.55184 26.0289 0.941437 26.2009 -22.0483 TIMING: 3139000 CPU: 8578.01, 0.00256573/step Wall: 8578.01, 0.00256573/step, 1.32634 hours remaining, 208.363281 MB of memory in use. ENERGY: 3139000 653.5776 1778.2764 1717.0508 93.5218 -211473.2908 17854.1273 0.0000 0.0000 34201.9692 -155174.7677 296.6172 -189376.7369 -155088.6256 299.4676 -226.9600 -198.5676 563485.5113 2.3114 2.2485 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 20.3158 -48.7572 -104.289 -48.7568 37.4709 -117 -104.289 -117 -105.426 GPRESSURE: 3140000 51.7565 -34.1776 -4.78651 -27.4701 33.3968 -101.018 -132.725 -86.0761 -31.0908 PRESSAVG: 3140000 -17.9471 -22.2932 23.6438 -22.2931 10.9791 -9.03945 23.6438 -9.03942 22.0725 GPRESSAVG: 3140000 -17.8728 -22.426 23.5126 -21.8442 10.8497 -8.3817 23.5046 -9.66186 21.8774 TIMING: 3140000 CPU: 8580.73, 0.00271793/step Wall: 8580.73, 0.00271793/step, 1.40426 hours remaining, 208.363281 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: 3140000 634.6840 1828.2382 1710.3863 100.1663 -212578.7045 18201.6683 0.0000 0.0000 34360.4494 -155743.1120 297.9916 -190103.5614 -155656.8174 298.6416 -15.8798 18.0208 560263.2610 5.0348 4.9514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3140000 LDB: ============= START OF LOAD BALANCING ============== 8584.76 LDB: ============== END OF LOAD BALANCING =============== 8584.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8584.76 LDB: ============= START OF LOAD BALANCING ============== 8585.02 LDB: Largest compute 5832 load 0.020137 is 16.9% of average load 0.119082 LDB: Average compute 0.001343 is 1.1% of average load 0.119082 LDB: TIME 8585.02 LOAD: AVG 0.119082 MAX 0.170228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.902 MB LDB: TIME 8585.03 LOAD: AVG 0.119082 MAX 0.170228 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.973 MB LDB: TIME 8585.03 LOAD: AVG 0.119082 MAX 0.170228 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8585.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8585.03 PRESSURE: 3141000 114.305 24.3166 50.9316 24.3173 -80.9884 -121.54 50.9304 -121.542 -10.192 GPRESSURE: 3141000 78.4031 -39.6536 11.1116 49.3062 -8.90725 -42.8423 11.8372 -46.0865 58.058 PRESSAVG: 3141000 11.9666 -24.2429 -0.196265 -24.243 6.7013 7.36861 -0.196238 7.36864 -7.78175 GPRESSAVG: 3141000 11.8962 -24.4557 0.0605356 -24.4333 6.95839 6.94734 -0.327937 7.53746 -8.00884 TIMING: 3141000 CPU: 8583.32, 0.00258826/step Wall: 8583.32, 0.00258826/step, 1.33655 hours remaining, 208.480469 MB of memory in use. ENERGY: 3141000 604.3023 1792.7329 1702.9402 110.3992 -212199.4290 18178.3591 0.0000 0.0000 34359.7953 -155450.9000 297.9860 -189810.6953 -155363.1860 298.6175 7.7083 42.5179 560887.6711 3.6287 3.6153 PRESSURE: 3142000 37.7824 89.8682 133.701 89.8674 80.2234 -1.22383 133.702 -1.22536 199.398 GPRESSURE: 3142000 84.3847 50.4987 55.8549 76.6431 86.0275 -26.9534 237.992 -0.0825598 240.452 PRESSAVG: 3142000 14.7484 -18.6678 11.3725 -18.6678 0.680598 8.42111 11.3725 8.42106 1.72689 GPRESSAVG: 3142000 14.8885 -18.3525 11.5683 -18.3781 0.436995 8.29043 11.5651 8.27738 2.12589 TIMING: 3142000 CPU: 8585.89, 0.00257312/step Wall: 8585.89, 0.00257312/step, 1.32801 hours remaining, 208.480469 MB of memory in use. ENERGY: 3142000 599.5914 1833.4448 1729.9523 102.8657 -212668.4015 18547.1072 0.0000 0.0000 34387.9494 -155467.4906 298.2301 -189855.4400 -155374.2049 299.5824 105.8012 136.9549 560847.7911 5.7186 5.8171 PRESSURE: 3143000 -148.154 -86.2925 24.1873 -86.2922 -219.293 112.102 24.1873 112.103 43.8861 GPRESSURE: 3143000 -95.6115 -127.609 -20.7208 10.5342 -149.031 66.9425 76.4885 84.0111 36.0913 PRESSAVG: 3143000 1.4867 -2.9794 5.52064 -2.97938 3.5262 -14.6013 5.52063 -14.6013 -2.10855 GPRESSAVG: 3143000 1.57328 -2.85889 5.42068 -2.85591 3.64713 -15.1662 5.28015 -14.5001 -2.42273 TIMING: 3143000 CPU: 8588.47, 0.00258032/step Wall: 8588.47, 0.00258032/step, 1.33102 hours remaining, 208.480469 MB of memory in use. ENERGY: 3143000 615.5763 1768.5433 1704.0011 99.5756 -212076.4017 18062.5125 0.0000 0.0000 34461.3705 -155364.8224 298.8669 -189826.1929 -155262.7229 298.9074 -107.8539 -69.5169 562014.0183 0.9681 0.9326 PRESSURE: 3144000 -145.361 -60.184 -167.811 -60.1845 -67.3359 93.6294 -167.812 93.6297 -133.77 GPRESSURE: 3144000 -116.905 -92.5804 -190.551 -49.209 -74.835 191.409 -175.663 5.76864 -53.2781 PRESSAVG: 3144000 17.6137 6.76223 -14.8558 6.76223 -26.9612 -31.5156 -14.8559 -31.5156 6.13274 GPRESSAVG: 3144000 17.8299 6.83753 -14.9196 6.54273 -27.3546 -31.5732 -14.8199 -31.691 6.20192 TIMING: 3144000 CPU: 8591.05, 0.00257948/step Wall: 8591.05, 0.00257948/step, 1.32986 hours remaining, 208.480469 MB of memory in use. ENERGY: 3144000 635.8985 1784.2498 1700.2446 99.3257 -212097.4223 17996.6386 0.0000 0.0000 34739.7582 -155141.3069 301.2812 -189881.0651 -155044.1565 299.5832 -115.4890 -81.6727 561776.8367 -1.0716 -1.1076 LDB: ============= START OF LOAD BALANCING ============== 8595.08 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8595.08 LDB: =============== DONE WITH MIGRATION ================ 8595.08 LDB: ============= START OF LOAD BALANCING ============== 8595.34 LDB: Largest compute 5832 load 0.021335 is 17.9% of average load 0.119080 LDB: Average compute 0.001340 is 1.1% of average load 0.119080 LDB: TIME 8595.34 LOAD: AVG 0.11908 MAX 0.17006 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 8595.34 LOAD: AVG 0.11908 MAX 0.17006 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 8595.34 LOAD: AVG 0.11908 MAX 0.17006 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8595.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8595.35 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: 3145000 -124.889 119.193 108.441 119.192 127.328 144.999 108.441 144.999 -90.2818 GPRESSURE: 3145000 -131.332 175.291 131.164 89.4997 196.515 133.477 151.911 127.649 -52.3822 PRESSAVG: 3145000 -3.23907 -10.0941 5.32342 -10.0941 11.8872 24.6048 5.32344 24.6048 17.7426 GPRESSAVG: 3145000 -3.50367 -10.0572 5.57732 -10.1719 12.3528 24.8612 5.26235 24.7398 17.4395 TIMING: 3145000 CPU: 8593.73, 0.00267496/step Wall: 8593.73, 0.00267496/step, 1.37835 hours remaining, 208.160156 MB of memory in use. ENERGY: 3145000 619.6414 1771.4196 1717.9792 93.7062 -212258.9701 18274.5330 0.0000 0.0000 34523.9531 -155257.7376 299.4096 -189781.6907 -155161.2196 299.7182 -29.2809 4.2668 561960.1770 8.7969 8.7629 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3145000 PRESSURE: 3146000 -239.115 9.76914 129.881 9.7674 -297.38 -34.1941 129.882 -34.1937 15.5079 GPRESSURE: 3146000 -205.436 29.6034 92.1062 -26.2141 -271.647 -113.839 67.9708 -73.3132 47.7497 PRESSAVG: 3146000 11.3328 -11.6999 5.18429 -11.6999 -23.7336 4.21869 5.18429 4.21867 1.03606 GPRESSAVG: 3146000 11.2347 -11.3488 4.9608 -11.8112 -23.8484 4.29359 4.99707 4.04147 1.48263 TIMING: 3146000 CPU: 8596.3, 0.00257443/step Wall: 8596.3, 0.00257443/step, 1.32583 hours remaining, 208.160156 MB of memory in use. ENERGY: 3146000 614.0584 1789.1130 1698.8844 101.5949 -211775.3368 17974.0111 0.0000 0.0000 34423.6022 -155174.0728 298.5393 -189597.6751 -155081.6910 299.3829 -173.6623 -143.1110 563688.9863 -3.7883 -3.7103 PRESSURE: 3147000 -161.648 -22.9507 72.8986 -22.9521 88.9028 188.63 72.8993 188.63 -261.692 GPRESSURE: 3147000 -183.251 -42.3676 44.377 -48.3622 146.981 248.358 60.4871 77.2371 -201.425 PRESSAVG: 3147000 8.60798 12.0085 -9.96267 12.0086 6.10848 14.9397 -9.96271 14.9397 -24.9892 GPRESSAVG: 3147000 8.44501 11.962 -9.48718 12.1813 6.06845 14.7891 -9.56374 14.9364 -24.708 TIMING: 3147000 CPU: 8598.87, 0.00257061/step Wall: 8598.87, 0.00257061/step, 1.32315 hours remaining, 208.160156 MB of memory in use. ENERGY: 3147000 594.0568 1823.8096 1753.5747 109.3554 -211814.5335 17872.7759 0.0000 0.0000 34659.1335 -155001.8276 300.5820 -189660.9611 -154912.8432 299.8105 -111.4791 -79.2319 562222.4538 -3.4243 -3.3982 PRESSURE: 3148000 -275.152 47.4429 113.351 47.4419 -36.6903 86.4596 113.351 86.4588 235.762 GPRESSURE: 3148000 -208.695 18.1688 125.15 122.187 -10.919 97.5505 114.894 109.363 237.348 PRESSAVG: 3148000 33.1595 -28.3791 37.8178 -28.3791 -14.8727 -23.3319 37.8178 -23.3319 -8.2111 GPRESSAVG: 3148000 33.6165 -28.5967 37.7636 -28.7073 -15.0024 -23.3183 37.6541 -23.0309 -8.6957 TIMING: 3148000 CPU: 8601.44, 0.00256767/step Wall: 8601.44, 0.00256767/step, 1.32092 hours remaining, 208.160156 MB of memory in use. ENERGY: 3148000 599.1796 1738.6305 1722.0692 89.2601 -212323.5897 18288.0041 0.0000 0.0000 34469.2414 -155417.2047 298.9351 -189886.4461 -155320.4148 299.3896 -25.3600 5.9112 562426.8003 3.3586 3.3061 LDB: ============= START OF LOAD BALANCING ============== 8605.47 LDB: ============== END OF LOAD BALANCING =============== 8605.47 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8605.47 LDB: ============= START OF LOAD BALANCING ============== 8605.73 LDB: Largest compute 5832 load 0.020718 is 17.4% of average load 0.119062 LDB: Average compute 0.001345 is 1.1% of average load 0.119062 LDB: TIME 8605.73 LOAD: AVG 0.119062 MAX 0.170446 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 8605.73 LOAD: AVG 0.119062 MAX 0.170446 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 8605.73 LOAD: AVG 0.119062 MAX 0.170446 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: ============== END OF LOAD BALANCING =============== 8605.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8605.74 PRESSURE: 3149000 260.313 185.027 91.9409 185.028 46.5627 -16.6084 91.9406 -16.6079 128.943 GPRESSURE: 3149000 315.718 198.358 88.1128 151.609 111.429 -26.6208 98.4362 32.7813 120.52 PRESSAVG: 3149000 -5.83316 -4.42597 1.78316 -4.42599 8.62001 -2.86254 1.78316 -2.86255 -10.4721 GPRESSAVG: 3149000 -6.12149 -4.39354 2.08143 -4.29951 8.61737 -2.12051 1.54892 -3.2017 -10.0384 TIMING: 3149000 CPU: 8604.03, 0.00258675/step Wall: 8604.03, 0.00258675/step, 1.33002 hours remaining, 209.703125 MB of memory in use. ENERGY: 3149000 598.8068 1824.5578 1706.6519 107.3394 -212710.0135 18567.3849 0.0000 0.0000 34347.5027 -155557.7700 297.8794 -189905.2727 -155470.1178 299.1375 145.2727 182.5552 559184.7723 -2.5618 -2.5142 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3150000 WRITING COORDINATES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3150000 -46.2034 -158.249 -8.00438 -158.249 -125.423 -111.568 -8.0042 -111.57 72.5795 GPRESSURE: 3150000 -63.5225 -144.774 36.3042 -146.762 -51.8477 -99.6202 -85.6398 -118.2 107.091 PRESSAVG: 3150000 -27.9175 -11.7705 4.15531 -11.7706 -6.98443 27.8151 4.15532 27.8152 48.5105 GPRESSAVG: 3150000 -27.6349 -11.6625 4.06577 -12.0098 -7.04039 27.5868 4.37164 27.8675 48.2513 TIMING: 3150000 CPU: 8606.64, 0.00261634/step Wall: 8606.64, 0.00261634/step, 1.34451 hours remaining, 209.906250 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: 3150000 609.7886 1863.0691 1723.9494 104.6975 -212139.8308 18159.8050 0.0000 0.0000 34492.4446 -155186.0766 299.1364 -189678.5212 -155089.3054 299.2369 -33.0156 -2.7597 561416.6798 4.5362 4.5253 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3150000 WRITING VELOCITIES TO RESTART FILE AT STEP 3150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3151000 -5.61369 99.7858 -207.947 99.7855 -42.4894 -24.323 -207.946 -24.3244 198.991 GPRESSURE: 3151000 37.2657 106.625 -184.107 106.864 -38.5549 -34.3641 -213.689 -89.1318 256.195 PRESSAVG: 3151000 3.09648 3.46571 -1.22109 3.46574 11.6032 5.95289 -1.22108 5.9528 -22.1664 GPRESSAVG: 3151000 2.99989 3.1506 -1.36011 4.07068 11.5635 5.6045 -1.61161 5.57009 -21.971 TIMING: 3151000 CPU: 8609.22, 0.00257344/step Wall: 8609.22, 0.00257344/step, 1.32175 hours remaining, 209.906250 MB of memory in use. ENERGY: 3151000 625.5390 1832.8745 1713.2093 99.6863 -212226.7208 18211.0333 0.0000 0.0000 34535.4354 -155208.9430 299.5092 -189744.3785 -155105.6294 299.4263 50.2959 84.9686 559825.4395 -2.4889 -2.4692 PRESSURE: 3152000 -40.9085 -27.9184 -0.487909 -27.9185 -57.6909 60.2166 -0.48726 60.2167 -109.381 GPRESSURE: 3152000 8.10555 -49.2071 -59.2014 -41.0108 -36.5433 122.181 38.4893 -16.4575 -74.4401 PRESSAVG: 3152000 -2.93105 -27.4843 -22.8163 -27.4843 -26.024 -11.6116 -22.8163 -11.6117 19.6702 GPRESSAVG: 3152000 -2.82615 -27.0802 -22.4234 -27.8291 -25.7863 -11.0965 -22.5103 -11.4474 19.265 TIMING: 3152000 CPU: 8611.78, 0.00256674/step Wall: 8611.78, 0.00256674/step, 1.3176 hours remaining, 209.906250 MB of memory in use. ENERGY: 3152000 594.9864 1794.7227 1715.1823 96.4991 -211977.3015 18146.8031 0.0000 0.0000 34559.1582 -155069.9497 299.7149 -189629.1079 -154972.9128 299.8853 -69.3268 -34.2926 561754.2909 -3.0949 -3.1158 LDB: ============= START OF LOAD BALANCING ============== 8615.81 LDB: ============== END OF LOAD BALANCING =============== 8615.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8615.81 LDB: ============= START OF LOAD BALANCING ============== 8616.07 LDB: Largest compute 5832 load 0.020481 is 17.2% of average load 0.119049 LDB: Average compute 0.001350 is 1.1% of average load 0.119049 LDB: TIME 8616.07 LOAD: AVG 0.119049 MAX 0.172828 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 8616.07 LOAD: AVG 0.119049 MAX 0.172828 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 8616.07 LOAD: AVG 0.119049 MAX 0.172828 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8616.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8616.08 PRESSURE: 3153000 -221.074 -14.5559 81.2071 -14.5555 -193.728 -88.1554 81.2071 -88.1546 -54.7232 GPRESSURE: 3153000 -151.593 -58.0895 96.7297 7.77358 -149.436 -33.8748 -9.53583 -31.7219 -68.3981 PRESSAVG: 3153000 -4.30862 6.28683 15.9439 6.28682 -21.1923 0.0930271 15.9438 0.0930659 30.0327 GPRESSAVG: 3153000 -4.41956 6.44357 15.7923 5.97844 -21.197 -0.131982 16.0522 0.441 30.3576 TIMING: 3153000 CPU: 8614.36, 0.00257989/step Wall: 8614.36, 0.00257989/step, 1.32363 hours remaining, 209.300781 MB of memory in use. ENERGY: 3153000 604.2273 1787.7663 1725.8898 109.3039 -211655.4589 17877.8160 0.0000 0.0000 34420.2979 -155130.1577 298.5107 -189550.4556 -155035.2806 300.0782 -156.5082 -123.1423 563503.7231 1.5106 1.5803 PRESSURE: 3154000 47.891 -47.0929 23.1277 -47.0922 -4.11203 -64.4033 23.1273 -64.4033 -103.829 GPRESSURE: 3154000 55.6183 -5.57505 0.0762075 -109.9 46.1523 -21.5373 77.6949 -94.9382 -65.0038 PRESSAVG: 3154000 -20.466 28.2304 11.5094 28.2304 26.1828 7.93913 11.5093 7.93915 6.38939 GPRESSAVG: 3154000 -20.4572 28.1284 11.333 29.0643 26.1449 7.76843 11.699 7.44765 6.40444 TIMING: 3154000 CPU: 8616.92, 0.0025579/step Wall: 8616.92, 0.0025579/step, 1.31164 hours remaining, 209.503906 MB of memory in use. ENERGY: 3154000 588.1329 1769.8016 1707.5338 99.1140 -212438.1371 18390.4059 0.0000 0.0000 34470.8886 -155412.2604 298.9494 -189883.1490 -155319.4662 299.3980 -20.0167 12.2556 561521.0619 4.0354 4.0307 PRESSURE: 3155000 0.195874 -38.0305 -24.1618 -38.0298 135.981 -175 -24.1614 -175.002 -30.0122 GPRESSURE: 3155000 24.4017 2.29417 -35.6468 -50.6263 196.702 -181.145 112.829 -234.96 -17.6212 PRESSAVG: 3155000 9.68085 24.5259 10.5116 24.5259 18.6897 -6.97318 10.5116 -6.97318 -10.9722 GPRESSAVG: 3155000 9.45364 24.1733 10.9716 23.9415 18.7754 -6.80846 10.1338 -6.99888 -10.9731 TIMING: 3155000 CPU: 8619.49, 0.0025667/step Wall: 8619.49, 0.0025667/step, 1.31543 hours remaining, 209.503906 MB of memory in use. ENERGY: 3155000 614.2700 1808.8257 1715.6442 91.2818 -212169.9817 18325.1668 0.0000 0.0000 34479.9088 -155134.8844 299.0276 -189614.7932 -155040.6615 299.4059 35.3882 67.8274 562618.7595 5.7994 5.7520 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 -67.0739 -23.7338 130.636 -23.7338 -275.347 150.755 130.636 150.754 115.781 GPRESSURE: 3156000 -49.1022 66.4371 62.4788 -42.2925 -266.937 207.064 160.126 178.183 177.274 PRESSAVG: 3156000 -14.9445 8.48535 -4.83547 8.48533 14.302 -32.0302 -4.83549 -32.0302 -10.545 GPRESSAVG: 3156000 -14.7004 8.82874 -4.78272 8.58994 13.8366 -32.3194 -4.81969 -31.8007 -10.367 TIMING: 3156000 CPU: 8622.71, 0.00322127/step Wall: 8622.71, 0.00322127/step, 1.65001 hours remaining, 209.503906 MB of memory in use. ENERGY: 3156000 570.5839 1779.3456 1742.1882 104.4795 -212338.0366 18216.8439 0.0000 0.0000 34642.1901 -155282.4054 300.4350 -189924.5955 -155181.5189 299.5520 -75.5465 -46.2552 562952.9915 -3.7291 -3.7436 LDB: ============= START OF LOAD BALANCING ============== 8626.73 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8626.73 LDB: =============== DONE WITH MIGRATION ================ 8626.74 LDB: ============= START OF LOAD BALANCING ============== 8626.99 LDB: Largest compute 5832 load 0.021574 is 18.1% of average load 0.119112 LDB: Average compute 0.001347 is 1.1% of average load 0.119112 LDB: TIME 8627 LOAD: AVG 0.119112 MAX 0.171067 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 8627 LOAD: AVG 0.119112 MAX 0.171067 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 8627 LOAD: AVG 0.119112 MAX 0.171067 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: ============== END OF LOAD BALANCING =============== 8627 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8627 PRESSURE: 3157000 -196.47 12.2609 38.8702 12.2607 69.8349 69.9271 38.8713 69.9258 129.95 GPRESSURE: 3157000 -161.645 27.95 66.3889 23.6797 113.286 123.077 24.5385 87.8452 141.446 PRESSAVG: 3157000 1.21205 13.71 17.8188 13.71 3.34352 -7.22071 17.8188 -7.22067 -6.14545 GPRESSAVG: 3157000 1.1659 13.5519 17.5878 14.0066 3.21587 -6.62807 17.7858 -7.24565 -6.07304 TIMING: 3157000 CPU: 8625.29, 0.00258513/step Wall: 8625.29, 0.00258513/step, 1.32344 hours remaining, 209.699219 MB of memory in use. ENERGY: 3157000 637.7984 1847.4890 1722.7108 102.3134 -211960.7786 18239.4993 0.0000 0.0000 34600.7405 -154810.2273 300.0756 -189410.9678 -154716.1143 300.2494 1.1049 31.0288 562668.6944 -0.5300 -0.5638 PRESSURE: 3158000 -321.101 -47.6221 48.4295 -47.6221 -78.9702 -34.3113 48.4306 -34.3122 -250.357 GPRESSURE: 3158000 -233.674 -106.291 57.8426 -22.1553 -101.776 16.3876 89.06 30.6374 -210.05 PRESSAVG: 3158000 5.94455 -8.34744 -7.81544 -8.34744 13.7651 18.5606 -7.81543 18.5606 -3.34932 GPRESSAVG: 3158000 5.90348 -8.37683 -8.01051 -8.69019 13.6369 18.27 -7.74483 18.4634 -3.45627 TIMING: 3158000 CPU: 8627.87, 0.00257687/step Wall: 8627.87, 0.00257687/step, 1.3185 hours remaining, 209.699219 MB of memory in use. ENERGY: 3158000 623.2049 1801.4935 1723.0552 95.5822 -211910.9394 17895.6154 0.0000 0.0000 34489.3116 -155282.6767 299.1092 -189771.9883 -155193.1087 300.2576 -216.8096 -181.8333 562443.2651 5.4534 5.3614 PRESSURE: 3159000 -98.9596 2.93815 -26.2407 2.93888 -141.109 -14.8866 -26.2418 -14.8864 -153.324 GPRESSURE: 3159000 -43.3041 -25.6675 -72.2206 -39.8058 -118.889 13.4492 8.4612 65.8869 -133.02 PRESSAVG: 3159000 -29.298 18.5727 -8.71026 18.5728 44.1157 1.70233 -8.71026 1.70232 -19.3237 GPRESSAVG: 3159000 -29.3123 18.237 -8.66443 18.5687 44.2729 2.05331 -9.04757 1.50573 -19.3235 TIMING: 3159000 CPU: 8630.44, 0.00257008/step Wall: 8630.44, 0.00257008/step, 1.31431 hours remaining, 209.699219 MB of memory in use. ENERGY: 3159000 630.1578 1779.8148 1718.9009 98.4509 -212486.5708 18323.7450 0.0000 0.0000 34668.3124 -155267.1890 300.6616 -189935.5014 -155163.0213 299.2594 -131.1310 -98.4045 561971.3335 -1.5020 -1.4543 PRESSURE: 3160000 138.948 -84.0645 13.4703 -84.064 -99.0224 -5.11437 13.4695 -5.114 -210.647 GPRESSURE: 3160000 198.521 -154.153 -14.8944 -94.8621 -96.2809 -41.0423 23.765 -0.212607 -173.242 PRESSAVG: 3160000 28.9462 -11.5303 -19.3218 -11.5304 8.73839 -0.317178 -19.3218 -0.317214 -32.5986 GPRESSAVG: 3160000 29.0689 -11.5471 -19.2367 -11.0868 8.84074 -0.362729 -19.5234 0.205734 -32.6686 TIMING: 3160000 CPU: 8633.02, 0.00257521/step Wall: 8633.02, 0.00257521/step, 1.31622 hours remaining, 209.699219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3160000 590.9618 1807.6168 1761.8152 105.7577 -212692.0408 18316.8675 0.0000 0.0000 34597.9957 -155511.0260 300.0518 -190109.0217 -155414.2001 299.3326 -56.9071 -23.6672 562878.2788 1.6954 1.7470 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 ============== 8637.08 LDB: ============== END OF LOAD BALANCING =============== 8637.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8637.08 LDB: ============= START OF LOAD BALANCING ============== 8637.34 LDB: Largest compute 5832 load 0.023402 is 19.7% of average load 0.119049 LDB: Average compute 0.001347 is 1.1% of average load 0.119049 LDB: TIME 8637.34 LOAD: AVG 0.119049 MAX 0.169186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.328 MB LDB: TIME 8637.34 LOAD: AVG 0.119049 MAX 0.169186 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: TIME 8637.34 LOAD: AVG 0.119049 MAX 0.169186 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.531 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8637.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8637.35 PRESSURE: 3161000 62.5462 -9.90964 -44.86 -9.90987 -45.9231 -81.4137 -44.8595 -81.4142 -71.0438 GPRESSURE: 3161000 106.975 14.7672 -49.7623 24.0748 -42.4266 -52.9664 -19.0971 -90.8362 -25.2621 PRESSAVG: 3161000 3.49667 -12.9198 -13.3474 -12.9198 -8.80598 -17.4652 -13.3474 -17.4652 22.2449 GPRESSAVG: 3161000 3.61228 -12.3457 -13.7137 -12.9652 -8.93808 -17.5302 -13.115 -17.7993 22.3651 TIMING: 3161000 CPU: 8635.63, 0.00261839/step Wall: 8635.63, 0.00261839/step, 1.33756 hours remaining, 208.679688 MB of memory in use. ENERGY: 3161000 637.5014 1754.0696 1737.8210 90.3356 -212594.2377 18393.1373 0.0000 0.0000 34717.3599 -155264.0127 301.0869 -189981.3727 -155166.9156 299.2999 -18.1402 13.0953 561735.3966 5.6452 5.6798 PRESSURE: 3162000 -27.0108 -82.6741 13.6358 -82.674 -165.205 60.291 13.6369 60.2932 -15.0455 GPRESSURE: 3162000 16.0082 -34.6481 -24.941 -147.926 -93.4342 29.5469 59.2213 14.3747 -24.8561 PRESSAVG: 3162000 1.96845 23.0653 -14.7674 23.0653 -7.23489 -42.7381 -14.7674 -42.7381 11.5863 GPRESSAVG: 3162000 1.93291 22.4074 -14.778 23.0661 -7.3106 -42.5984 -14.5699 -42.4865 11.3702 TIMING: 3162000 CPU: 8638.2, 0.00256302/step Wall: 8638.2, 0.00256302/step, 1.30856 hours remaining, 208.679688 MB of memory in use. ENERGY: 3162000 650.4822 1818.3590 1721.8093 108.2013 -212453.9900 18305.4916 0.0000 0.0000 34630.7863 -155218.8602 300.3361 -189849.6465 -155119.7330 299.2845 -69.0872 -34.0940 561823.7154 2.1066 1.9975 PRESSURE: 3163000 92.8852 -91.5197 1.26815 -91.5195 -15.8885 -145.623 1.26795 -145.621 239.028 GPRESSURE: 3163000 60.9121 -60.3148 80.5937 -58.8177 48.8074 -124.689 -96.0786 -256.966 297.245 PRESSAVG: 3163000 14.3504 -8.01864 -0.150015 -8.01863 -18.5082 -5.11974 -0.149986 -5.11979 1.78868 GPRESSAVG: 3163000 14.2724 -7.81449 0.254077 -8.15019 -18.665 -5.17229 -0.295355 -5.04599 1.92031 TIMING: 3163000 CPU: 8640.76, 0.00256619/step Wall: 8640.76, 0.00256619/step, 1.30947 hours remaining, 208.679688 MB of memory in use. ENERGY: 3163000 601.7382 1820.0313 1696.2189 105.0361 -212055.8121 18132.0817 0.0000 0.0000 34561.2413 -155139.4646 299.7330 -189700.7059 -155044.3554 299.9876 105.3416 135.6547 560454.5614 -0.7897 -0.8241 PRESSURE: 3164000 53.1414 -48.563 42.463 -48.5616 62.5876 -117.135 42.4622 -117.135 81.4298 GPRESSURE: 3164000 96.4986 -65.7283 63.7264 -55.1394 114.708 -241.77 8.7928 -72.5902 87.6693 PRESSAVG: 3164000 -2.68781 -15.0325 25.4745 -15.0325 -2.44548 5.39745 25.4745 5.3974 -22.3479 GPRESSAVG: 3164000 -2.7753 -15.0293 25.7624 -15.0526 -2.01092 5.3216 25.416 5.32923 -22.4997 TIMING: 3164000 CPU: 8643.33, 0.00257116/step Wall: 8643.33, 0.00257116/step, 1.31129 hours remaining, 208.679688 MB of memory in use. ENERGY: 3164000 593.9544 1784.5260 1722.5902 101.7630 -212571.1975 18437.8367 0.0000 0.0000 34422.5369 -155507.9902 298.5301 -189930.5270 -155422.0547 299.4135 65.7196 99.6254 560469.1152 -9.1604 -9.0953 LDB: ============= START OF LOAD BALANCING ============== 8647.36 LDB: ============== END OF LOAD BALANCING =============== 8647.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8647.36 LDB: ============= START OF LOAD BALANCING ============== 8647.62 LDB: Largest compute 5832 load 0.023897 is 20.1% of average load 0.119110 LDB: Average compute 0.001344 is 1.1% of average load 0.119110 LDB: TIME 8647.62 LOAD: AVG 0.11911 MAX 0.171309 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.285 MB LDB: TIME 8647.62 LOAD: AVG 0.11911 MAX 0.171309 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: TIME 8647.62 LOAD: AVG 0.11911 MAX 0.171309 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: ============== END OF LOAD BALANCING =============== 8647.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8647.63 PRESSURE: 3165000 273.457 -232.616 159.9 -232.616 288.404 -92.1757 159.9 -92.1755 45.3347 GPRESSURE: 3165000 302.978 -235.199 194.674 -237.089 296.315 -132.079 129.17 -94.815 103.358 PRESSAVG: 3165000 53.4428 0.355997 19.5629 0.356023 -8.01534 -5.42898 19.5629 -5.42891 -26.8784 GPRESSAVG: 3165000 53.2786 0.486255 18.9827 0.603752 -8.01196 -5.64972 19.9289 -5.34629 -26.7293 TIMING: 3165000 CPU: 8645.92, 0.00258857/step Wall: 8645.92, 0.00258857/step, 1.31945 hours remaining, 210.156250 MB of memory in use. ENERGY: 3165000 603.5671 1754.0449 1731.3371 99.2213 -212406.9704 18348.6731 0.0000 0.0000 34673.0217 -155197.1053 300.7024 -189870.1270 -155101.1732 299.5986 202.3986 234.2168 559901.6656 6.1830 6.1791 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3165000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3165000 WRITING COORDINATES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3165000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3166000 -75.9957 -57.6223 49.3588 -57.6229 -38.9953 104.769 49.3592 104.769 -11.4563 GPRESSURE: 3166000 -45.5504 24.6128 98.5088 -93.2124 1.66365 167.849 76.5178 13.9489 12.297 PRESSAVG: 3166000 0.716068 -10.8861 12.7202 -10.8861 -7.19813 6.9284 12.7202 6.92841 22.5385 GPRESSAVG: 3166000 0.70999 -10.6474 12.8487 -10.9777 -7.20701 7.23289 13.087 6.52575 22.74 TIMING: 3166000 CPU: 8687.79, 0.0418629/step Wall: 8687.79, 0.0418629/step, 21.3268 hours remaining, 210.156250 MB of memory in use. ENERGY: 3166000 630.9236 1777.1105 1701.9624 99.8781 -212095.5231 18153.3475 0.0000 0.0000 34543.2543 -155189.0468 299.5770 -189732.3011 -155092.2997 299.9349 -42.1491 -10.5299 561058.3040 5.3521 5.4143 PRESSURE: 3167000 178.095 -46.0964 -108.585 -46.0953 95.9196 71.9413 -108.586 71.9436 29.6166 GPRESSURE: 3167000 229.722 -51.4461 -35.0797 10.9751 148.462 30.9666 -183.699 64.8072 26.1595 PRESSAVG: 3167000 2.81798 -1.11826 9.36615 -1.11821 -4.32574 20.292 9.3662 20.292 -11.4877 GPRESSAVG: 3167000 2.79392 -1.05176 9.75184 -0.756129 -4.05482 19.987 8.61773 20.5703 -11.7577 TIMING: 3167000 CPU: 8690.35, 0.0025676/step Wall: 8690.35, 0.0025676/step, 1.30734 hours remaining, 210.156250 MB of memory in use. ENERGY: 3167000 599.0143 1768.2912 1718.0609 104.2699 -212413.2180 18323.7000 0.0000 0.0000 34693.7617 -155206.1200 300.8823 -189899.8818 -155108.4397 299.5887 101.2104 134.7812 560186.5483 -4.3318 -4.3395 PRESSURE: 3168000 -246.466 23.6037 -31.3199 23.6033 -59.682 52.8992 -31.3203 52.8994 -7.80726 GPRESSURE: 3168000 -230.249 56.3161 -21.6521 38.5478 -0.228856 68.2246 -81.7034 16.4678 28.5698 PRESSAVG: 3168000 -17.4717 -11.3507 2.72403 -11.3507 11.9438 -1.67401 2.72402 -1.674 8.02678 GPRESSAVG: 3168000 -17.3424 -11.7664 2.29848 -11.21 11.8962 -1.24348 3.23433 -2.30916 7.94027 TIMING: 3168000 CPU: 8692.92, 0.00257148/step Wall: 8692.92, 0.00257148/step, 1.3086 hours remaining, 210.156250 MB of memory in use. ENERGY: 3168000 583.3407 1894.8369 1738.8172 97.2375 -211443.7883 17779.5477 0.0000 0.0000 34514.2852 -154835.7231 299.3258 -189350.0083 -154743.8019 300.2217 -104.6516 -67.3025 562895.3937 0.8330 0.8314 LDB: ============= START OF LOAD BALANCING ============== 8696.95 LDB: ============== END OF LOAD BALANCING =============== 8696.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8696.96 LDB: ============= START OF LOAD BALANCING ============== 8697.21 LDB: Largest compute 5832 load 0.023493 is 19.7% of average load 0.119062 LDB: Average compute 0.001345 is 1.1% of average load 0.119062 LDB: TIME 8697.22 LOAD: AVG 0.119062 MAX 0.171007 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 8697.22 LOAD: AVG 0.119062 MAX 0.171007 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: TIME 8697.22 LOAD: AVG 0.119062 MAX 0.171007 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8697.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8697.22 PRESSURE: 3169000 -71.67 -115.056 70.7376 -115.055 -242.337 -51.6864 70.7373 -51.6882 -162.694 GPRESSURE: 3169000 -28.3674 -95.3242 19.7278 -186.531 -233.98 -85.1257 119.893 -54.1862 -114.721 PRESSAVG: 3169000 16.9439 13.3263 29.5992 13.3263 -21.6322 16.6875 29.5992 16.6874 -12.9789 GPRESSAVG: 3169000 16.9528 13.7857 29.804 12.7352 -21.5517 16.2683 29.0244 17.163 -12.7551 TIMING: 3169000 CPU: 8695.51, 0.00259054/step Wall: 8695.51, 0.00259054/step, 1.31758 hours remaining, 208.421875 MB of memory in use. ENERGY: 3169000 626.7200 1787.8550 1750.5229 98.6645 -211757.3870 18006.0034 0.0000 0.0000 34634.0502 -154853.5711 300.3644 -189487.6212 -154766.0423 300.7091 -158.9003 -125.6893 562423.0016 -5.8891 -5.7847 PRESSURE: 3170000 -1.66154 116.828 95.9433 116.829 184.967 -82.1959 95.9433 -82.1965 62.0893 GPRESSURE: 3170000 48.7232 141.925 75.6855 23.8652 183.923 -62.3297 102.243 -135.944 114.781 PRESSAVG: 3170000 -26.9029 -4.39318 25.8568 -4.39319 43.0677 4.52585 25.8569 4.52584 -9.15482 GPRESSAVG: 3170000 -27.0467 -4.49372 25.7269 -4.24313 43.2447 5.06643 26.3172 4.01738 -9.36205 TIMING: 3170000 CPU: 8698.08, 0.00256595/step Wall: 8698.08, 0.00256595/step, 1.30436 hours remaining, 208.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3170000 645.5680 1836.8197 1715.2427 107.6463 -212350.7491 18430.1248 0.0000 0.0000 34548.4935 -155066.8540 299.6225 -189615.3475 -154966.3911 300.4249 81.7983 115.8091 561140.1295 2.3367 2.2787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3170000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3170000 WRITING COORDINATES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3171000 -167.934 196.194 31.7751 196.193 -22.4119 -107.316 31.7747 -107.317 -80.4165 GPRESSURE: 3171000 -85.7356 311.167 -1.33492 74.2625 -3.34797 -97.7918 -33.3612 -66.6719 -64.3628 PRESSAVG: 3171000 2.46482 -9.68569 -21.8818 -9.68573 33.1254 4.32965 -21.8817 4.32968 -37.1713 GPRESSAVG: 3171000 2.79072 -9.39948 -21.7903 -9.68761 32.7385 4.46002 -21.8878 4.36787 -37.1858 TIMING: 3171000 CPU: 8700.89, 0.00280855/step Wall: 8700.89, 0.00280855/step, 1.4269 hours remaining, 208.421875 MB of memory in use. ENERGY: 3171000 606.0033 1792.0306 1725.8382 96.9433 -212717.0717 18459.1864 0.0000 0.0000 34515.9169 -155521.1529 299.3399 -190037.0698 -155427.5415 299.2714 -90.2542 -51.1488 561671.6273 -0.5270 -0.5522 PRESSURE: 3172000 -171.152 43.0354 100.085 43.0352 -129.231 -154.152 100.085 -154.152 11.9187 GPRESSURE: 3172000 -108.262 76.005 50.8822 -29.9985 -173.066 -74.1042 197.466 -204.277 86.1035 PRESSAVG: 3172000 -21.4803 1.80911 12.8621 1.80914 -1.92741 8.459 12.8622 8.45902 17.3097 GPRESSAVG: 3172000 -21.6514 1.46639 13.1881 1.87064 -1.81615 7.58713 12.3209 8.6773 17.3276 TIMING: 3172000 CPU: 8703.46, 0.0025696/step Wall: 8703.46, 0.0025696/step, 1.30479 hours remaining, 208.421875 MB of memory in use. ENERGY: 3172000 607.1160 1792.8606 1756.6197 114.0822 -212246.3151 18131.9681 0.0000 0.0000 34413.9934 -155429.6752 298.4560 -189843.6686 -155332.1891 299.2317 -96.1548 -65.0748 561065.3083 -2.0327 -2.0467 LDB: ============= START OF LOAD BALANCING ============== 8707.49 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8707.49 LDB: =============== DONE WITH MIGRATION ================ 8707.49 LDB: ============= START OF LOAD BALANCING ============== 8707.75 LDB: Largest compute 5832 load 0.023498 is 19.7% of average load 0.119103 LDB: Average compute 0.001349 is 1.1% of average load 0.119103 LDB: TIME 8707.75 LOAD: AVG 0.119103 MAX 0.168723 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 8707.75 LOAD: AVG 0.119103 MAX 0.168723 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 8707.75 LOAD: AVG 0.119103 MAX 0.168723 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 8707.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8707.76 PRESSURE: 3173000 144.804 53.6691 21.646 53.6686 -16.932 63.3132 21.6448 63.3124 -1.86384 GPRESSURE: 3173000 199.658 87.2002 17.6058 65.8714 60.3115 124.799 -33.5815 39.7961 -20.7739 PRESSAVG: 3173000 2.72443 18.9078 22.4618 18.9078 2.33778 -21.2579 22.4618 -21.2579 2.28629 GPRESSAVG: 3173000 2.71674 19.0599 22.8415 18.7201 2.2464 -21.0562 22.7288 -21.5344 2.45876 TIMING: 3173000 CPU: 8706.05, 0.00258904/step Wall: 8706.05, 0.00258904/step, 1.31394 hours remaining, 209.703125 MB of memory in use. ENERGY: 3173000 640.0660 1808.8332 1722.0728 107.8510 -212423.2231 18384.4521 0.0000 0.0000 34679.1648 -155080.7832 300.7557 -189759.9479 -154985.8710 299.1819 42.0026 79.7318 562625.0784 2.4495 2.4740 PRESSURE: 3174000 260.023 -118.769 -17.7331 -118.769 -0.405429 218.201 -17.7344 218.2 169.592 GPRESSURE: 3174000 268.319 -159.796 24.8359 -72.3077 51.0943 256.34 -43.2671 217.831 194.508 PRESSAVG: 3174000 -34.7617 32.2579 19.0863 32.2579 18.4119 9.59894 19.0863 9.59893 2.76131 GPRESSAVG: 3174000 -34.7355 32.2592 19.0685 32.1895 18.5988 9.76766 18.881 9.68518 2.55493 TIMING: 3174000 CPU: 8708.63, 0.00257748/step Wall: 8708.63, 0.00257748/step, 1.30735 hours remaining, 209.773438 MB of memory in use. ENERGY: 3174000 595.3256 1771.6836 1752.4161 95.2016 -212650.8918 18616.9659 0.0000 0.0000 34355.2908 -155464.0081 297.9469 -189819.2989 -155375.8050 299.1003 143.0696 171.3069 562215.3306 -4.5295 -4.5272 PRESSURE: 3175000 -2.49608 179.777 63.2213 179.778 -98.5008 47.8829 63.2221 47.8838 31.48 GPRESSURE: 3175000 0.61943 102.083 14.3109 207.822 -27.956 58.3493 71.8236 45.5448 51.0583 PRESSAVG: 3175000 -23.7417 1.69781 -2.94218 1.69778 -11.6206 5.93833 -2.94211 5.93831 19.7049 GPRESSAVG: 3175000 -23.5709 1.85831 -3.68942 2.13167 -11.6187 5.76856 -2.19818 6.09017 19.7686 TIMING: 3175000 CPU: 8711.2, 0.00257449/step Wall: 8711.2, 0.00257449/step, 1.30512 hours remaining, 209.773438 MB of memory in use. ENERGY: 3175000 631.3347 1765.9744 1756.0713 98.2652 -212589.0695 18490.5182 0.0000 0.0000 34523.3014 -155323.6044 299.4040 -189846.9058 -155228.4116 299.1437 -23.1723 7.9072 561668.3511 -5.2191 -5.1403 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 -189.477 107.7 -10.4997 107.7 -143.317 -9.38678 -10.5003 -9.38841 -40.4045 GPRESSURE: 3176000 -165.314 63.3469 29.7021 159.851 -66.171 -37.9844 -32.0855 -96.7986 -49.4885 PRESSAVG: 3176000 -27.8668 -5.80497 -13.4334 -5.80499 19.2895 10.527 -13.4334 10.5269 18.7675 GPRESSAVG: 3176000 -27.9283 -5.52244 -13.105 -6.2254 19.4939 10.3256 -13.8431 10.2736 18.771 TIMING: 3176000 CPU: 8713.8, 0.00259509/step Wall: 8713.8, 0.00259509/step, 1.31485 hours remaining, 209.773438 MB of memory in use. ENERGY: 3176000 641.2545 1742.1918 1723.6394 102.5000 -211733.4143 18118.2738 0.0000 0.0000 34510.4395 -154895.1154 299.2924 -189405.5549 -154807.7140 299.7386 -124.3994 -93.6580 563248.9981 3.3967 3.4455 LDB: ============= START OF LOAD BALANCING ============== 8717.83 LDB: ============== END OF LOAD BALANCING =============== 8717.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8717.83 LDB: ============= START OF LOAD BALANCING ============== 8718.09 LDB: Largest compute 5832 load 0.022840 is 19.2% of average load 0.119087 LDB: Average compute 0.001353 is 1.1% of average load 0.119087 LDB: TIME 8718.09 LOAD: AVG 0.119087 MAX 0.169554 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 8718.09 LOAD: AVG 0.119087 MAX 0.169554 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: TIME 8718.09 LOAD: AVG 0.119087 MAX 0.169554 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: ============== END OF LOAD BALANCING =============== 8718.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8718.1 PRESSURE: 3177000 -123.548 78.192 -96.0558 78.1924 -190.145 -75.391 -96.0558 -75.3913 -194.482 GPRESSURE: 3177000 -138.815 67.3669 -116.032 91.5802 -166.213 -82.7332 -71.6141 -145.698 -116.907 PRESSAVG: 3177000 -15.6468 -17.5062 -2.40722 -17.5062 -37.9412 16.6043 -2.40725 16.6043 53.7755 GPRESSAVG: 3177000 -16.0541 -17.3913 -2.248 -17.6027 -37.838 17.1076 -2.41157 16.4638 54.1468 TIMING: 3177000 CPU: 8716.39, 0.00259149/step Wall: 8716.39, 0.00259149/step, 1.3123 hours remaining, 209.132812 MB of memory in use. ENERGY: 3177000 596.1897 1752.6073 1733.3351 116.5217 -211829.8667 17904.7627 0.0000 0.0000 34841.5551 -154884.8951 302.1640 -189726.4502 -154788.8130 300.7978 -169.3918 -140.6450 562027.3397 0.0625 0.0849 PRESSURE: 3178000 122.788 -73.4526 3.83759 -73.4539 -41.4551 72.6096 3.8373 72.6101 21.8496 GPRESSURE: 3178000 134.624 -68.7426 -17.9179 -105.387 -9.25069 160.822 -25.1383 -57.8661 63.4173 PRESSAVG: 3178000 42.5878 3.71887 0.880002 3.71886 -46.1833 30.609 0.880016 30.6091 -1.64706 GPRESSAVG: 3178000 43.0395 3.87798 0.639039 3.49835 -46.3156 30.7022 1.06136 30.9504 -1.87517 TIMING: 3178000 CPU: 8718.96, 0.00257576/step Wall: 8718.96, 0.00257576/step, 1.30362 hours remaining, 209.335938 MB of memory in use. ENERGY: 3178000 608.3759 1820.4850 1725.3845 88.6432 -212088.4634 18337.2632 0.0000 0.0000 34407.8906 -155100.4210 298.4031 -189508.3116 -155017.2967 300.4294 34.3943 62.9303 563302.1026 -1.7475 -1.7171 PRESSURE: 3179000 35.4608 41.9733 -102.564 41.9737 68.2964 50.8612 -102.564 50.8608 49.7085 GPRESSURE: 3179000 42.4758 116.155 -159.868 -48.139 125.642 -32.7338 -99.4975 81.7315 84.9228 PRESSAVG: 3179000 19.1562 24.9713 -18.3706 24.9713 13.2085 -27.6113 -18.3706 -27.6112 -25.6586 GPRESSAVG: 3179000 19.0141 24.6261 -18.3427 25.0697 13.5089 -27.8753 -17.8826 -27.7972 -25.6719 TIMING: 3179000 CPU: 8721.54, 0.00257863/step Wall: 8721.54, 0.00257863/step, 1.30436 hours remaining, 209.335938 MB of memory in use. ENERGY: 3179000 567.4844 1806.3440 1774.4282 105.9949 -212264.1298 18280.4530 0.0000 0.0000 34685.0192 -155044.4061 300.8065 -189729.4253 -154950.0958 300.0249 51.1552 84.3468 562303.3002 2.2354 2.2837 PRESSURE: 3180000 231.124 23.9495 93.41 23.9496 86.8627 65.9642 93.4111 65.9648 -486.56 GPRESSURE: 3180000 244.305 -18.0976 86.7919 109.849 97.4968 102.174 97.0464 155.544 -403.66 PRESSAVG: 3180000 20.0807 -22.8971 10.4282 -22.8971 -4.19006 -14.223 10.4281 -14.223 -8.46537 GPRESSAVG: 3180000 20.4276 -22.8164 10.4762 -22.8458 -4.33372 -14.2427 9.59604 -14.2571 -8.53975 TIMING: 3180000 CPU: 8724.11, 0.00257361/step Wall: 8724.11, 0.00257361/step, 1.3011 hours remaining, 209.335938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3180000 600.7825 1797.1146 1726.8624 113.3638 -212452.3605 18151.2753 0.0000 0.0000 34440.7764 -155622.1856 298.6883 -190062.9619 -155526.7269 298.8638 -56.1911 -20.6192 560799.0509 2.4751 2.5180 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 ============== 8730.09 LDB: ============== END OF LOAD BALANCING =============== 8730.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8730.09 LDB: ============= START OF LOAD BALANCING ============== 8730.35 LDB: Largest compute 5832 load 0.022399 is 18.8% of average load 0.119049 LDB: Average compute 0.001350 is 1.1% of average load 0.119049 LDB: TIME 8730.35 LOAD: AVG 0.119049 MAX 0.168503 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.926 MB LDB: TIME 8730.35 LOAD: AVG 0.119049 MAX 0.168503 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: TIME 8730.35 LOAD: AVG 0.119049 MAX 0.168503 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8730.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8730.36 PRESSURE: 3181000 -92.8427 101.569 117.13 101.568 -41.6685 115.264 117.131 115.264 142.256 GPRESSURE: 3181000 -114.245 167.855 118.307 116.002 36.569 134.925 123.565 84.0158 167.23 PRESSAVG: 3181000 -9.48769 -35.1663 20.8254 -35.1663 -7.75784 -6.01505 20.8254 -6.01503 30.0042 GPRESSAVG: 3181000 -9.88244 -35.2412 21.2878 -35.4435 -7.59176 -5.92876 21.0225 -6.0347 30.071 TIMING: 3181000 CPU: 8728.64, 0.00452919/step Wall: 8728.64, 0.00452919/step, 2.2885 hours remaining, 209.390625 MB of memory in use. ENERGY: 3181000 559.4648 1761.0686 1730.6267 104.8318 -212124.5236 18043.3973 0.0000 0.0000 34530.9289 -155394.2055 299.4701 -189925.1344 -155303.6368 298.8926 2.5817 29.8512 560657.8312 4.2529 4.1989 PRESSURE: 3182000 -200.946 25.787 117.373 25.7885 266.705 -107.115 117.372 -107.115 17.9876 GPRESSURE: 3182000 -162.081 43.9944 81.1342 -4.86178 334.989 -161.574 105.749 -59.5148 16.743 PRESSAVG: 3182000 0.0481931 -10.585 -9.11333 -10.5849 -2.5741 -12.45 -9.11337 -12.45 5.32337 GPRESSAVG: 3182000 0.019805 -10.4482 -9.38576 -10.4969 -2.71328 -12.2533 -9.49314 -12.3504 5.41478 TIMING: 3182000 CPU: 8731.21, 0.00256914/step Wall: 8731.21, 0.00256914/step, 1.29741 hours remaining, 209.390625 MB of memory in use. ENERGY: 3182000 575.1485 1818.3408 1708.3164 89.7347 -212792.6339 18356.8769 0.0000 0.0000 34613.7430 -155630.4736 300.1883 -190244.2167 -155535.0687 298.1099 27.9156 63.2170 559737.6804 0.9325 0.9071 PRESSURE: 3183000 0.202342 183.277 -143.819 183.277 34.3744 -37.6261 -143.82 -37.6257 -122.436 GPRESSURE: 3183000 -4.34493 62.9989 -154.907 276.897 80.7766 -124.912 -152.178 37.2656 -83.4802 PRESSAVG: 3183000 4.59629 31.3327 -0.854829 31.3327 21.9191 2.71802 -0.854822 2.71804 -32.6455 GPRESSAVG: 3183000 4.80177 31.2792 -0.812929 31.6853 21.7361 2.78489 -0.820091 2.37926 -32.6643 TIMING: 3183000 CPU: 8733.79, 0.00257733/step Wall: 8733.79, 0.00257733/step, 1.30084 hours remaining, 209.390625 MB of memory in use. ENERGY: 3183000 595.9883 1827.7914 1724.6923 99.8634 -212571.6499 18304.9786 0.0000 0.0000 34345.4871 -155672.8488 297.8619 -190018.3359 -155578.0949 298.5543 -29.2864 -2.3495 562008.6746 -2.0433 -2.0421 PRESSURE: 3184000 71.0888 -17.6745 117.472 -17.6748 386.083 -117.464 117.472 -117.463 -80.303 GPRESSURE: 3184000 141.405 -52.1855 214.178 -36.2215 397.084 -161.326 92.871 -122.184 -60.3774 PRESSAVG: 3184000 6.21188 5.14491 -17.5943 5.14488 26.6513 5.68384 -17.5943 5.68386 -10.5929 GPRESSAVG: 3184000 6.22156 4.73975 -17.3136 5.23329 26.4888 5.80715 -17.5244 5.93892 -10.3952 TIMING: 3184000 CPU: 8736.37, 0.00257868/step Wall: 8736.37, 0.00257868/step, 1.3008 hours remaining, 209.390625 MB of memory in use. ENERGY: 3184000 617.3946 1811.5418 1702.5766 95.0439 -212848.5681 18639.0566 0.0000 0.0000 34397.6501 -155585.3044 298.3143 -189982.9545 -155496.3488 298.6896 125.6230 159.3708 560600.9037 7.4234 7.4384 LDB: ============= START OF LOAD BALANCING ============== 8740.4 LDB: ============== END OF LOAD BALANCING =============== 8740.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8740.4 LDB: ============= START OF LOAD BALANCING ============== 8740.66 LDB: Largest compute 5832 load 0.021088 is 17.7% of average load 0.119094 LDB: Average compute 0.001355 is 1.1% of average load 0.119094 LDB: TIME 8740.66 LOAD: AVG 0.119094 MAX 0.174975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 8740.66 LOAD: AVG 0.119094 MAX 0.174975 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.82 MB LDB: TIME 8740.66 LOAD: AVG 0.119094 MAX 0.174975 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.82 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8740.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8740.67 PRESSURE: 3185000 -149.37 56.523 295.445 56.5234 -138.458 -77.5755 295.445 -77.5751 76.1893 GPRESSURE: 3185000 -125.749 90.8614 265.191 42.9981 -80.3101 -161.378 347.706 -81.1231 94.5479 PRESSAVG: 3185000 0.343698 12.1691 -3.154 12.1691 14.3017 -12.4717 -3.154 -12.4717 -11.2164 GPRESSAVG: 3185000 0.672732 12.3641 -3.73349 11.9794 14.2099 -12.6581 -2.53477 -12.6501 -11.5826 TIMING: 3185000 CPU: 8738.96, 0.00259528/step Wall: 8738.96, 0.00259528/step, 1.30845 hours remaining, 208.878906 MB of memory in use. ENERGY: 3185000 632.1883 1770.9602 1758.5852 96.4750 -212621.5563 18474.4220 0.0000 0.0000 34281.3661 -155607.5595 297.3058 -189888.9256 -155514.5538 298.1074 -70.5464 -37.1705 562895.9188 1.1430 1.1000 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 -10.2657 74.6201 -125.092 74.6205 36.7092 -56.497 -125.091 -56.4977 66.9257 GPRESSURE: 3186000 8.69865 68.4402 -73.6213 36.0762 48.5815 35.2312 -105.194 -69.4587 129.296 PRESSAVG: 3186000 -0.347751 13.6397 -16.8883 13.6397 4.31197 9.90793 -16.8883 9.90789 -13.9924 GPRESSAVG: 3186000 -0.725001 13.8862 -16.8141 13.7991 4.49855 9.76078 -16.959 9.9035 -13.8478 TIMING: 3186000 CPU: 8741.63, 0.00266513/step Wall: 8741.63, 0.00266513/step, 1.34293 hours remaining, 208.878906 MB of memory in use. ENERGY: 3186000 599.2003 1778.6050 1753.3473 99.1863 -212247.7744 18343.9496 0.0000 0.0000 34544.1958 -155129.2901 299.5852 -189673.4859 -155037.1742 298.9897 31.1230 62.1919 560575.1637 -3.3427 -3.3581 PRESSURE: 3187000 183.769 -14.8978 -41.3064 -14.8982 124.962 -115.52 -41.3066 -115.52 53.9408 GPRESSURE: 3187000 218.737 12.0955 -41.1578 -12.2163 124.645 -46.8527 -50.1191 -133.987 124.579 PRESSAVG: 3187000 22.5865 35.835 -29.5172 35.835 -21.6569 -0.151939 -29.5172 -0.151931 10.2632 GPRESSAVG: 3187000 22.6454 35.5869 -29.0358 35.9186 -21.5353 -0.194702 -30.0184 0.0368158 10.1121 TIMING: 3187000 CPU: 8744.21, 0.00257577/step Wall: 8744.21, 0.00257577/step, 1.29718 hours remaining, 208.878906 MB of memory in use. ENERGY: 3187000 565.2204 1776.0969 1744.1691 99.1167 -211808.7266 18076.8477 0.0000 0.0000 34393.3514 -155153.9244 298.2770 -189547.2759 -155063.1748 299.7407 120.8907 155.9869 560431.8481 3.7309 3.7407 PRESSURE: 3188000 66.9559 -126.733 232.474 -126.734 -9.40985 39.4184 232.472 39.4177 -104.855 GPRESSURE: 3188000 115 -85.6035 192.3 -203.507 23.6494 40.533 205.717 47.5756 -85.4715 PRESSAVG: 3188000 20.4546 -1.57846 18.5681 -1.57845 -15.4393 19.2275 18.5681 19.2276 27.067 GPRESSAVG: 3188000 20.2827 -1.41971 18.3046 -1.73747 -15.6912 19.3898 19.0881 19.3726 27.2336 TIMING: 3188000 CPU: 8746.78, 0.00257856/step Wall: 8746.78, 0.00257856/step, 1.29787 hours remaining, 208.878906 MB of memory in use. ENERGY: 3188000 615.5662 1855.3631 1721.9181 100.6509 -212235.7814 18217.7343 0.0000 0.0000 34375.4958 -155349.0530 298.1221 -189724.5488 -155260.7769 299.4584 -15.7697 17.7261 560849.3829 10.6941 10.6084 LDB: ============= START OF LOAD BALANCING ============== 8750.81 LDB: ============== END OF LOAD BALANCING =============== 8750.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8750.82 LDB: ============= START OF LOAD BALANCING ============== 8751.07 LDB: Largest compute 5832 load 0.020997 is 17.6% of average load 0.119052 LDB: Average compute 0.001352 is 1.1% of average load 0.119052 LDB: TIME 8751.08 LOAD: AVG 0.119052 MAX 0.171099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.52 MB LDB: TIME 8751.08 LOAD: AVG 0.119052 MAX 0.171099 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.52 MB LDB: TIME 8751.08 LOAD: AVG 0.119052 MAX 0.171099 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8751.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8751.08 PRESSURE: 3189000 108.881 120.025 -119.752 120.026 -4.18806 -85.1933 -119.753 -85.1934 -81.5422 GPRESSURE: 3189000 134.02 190.858 -141.378 122.606 126.177 -63.2863 -138.779 -104.33 -127.389 PRESSAVG: 3189000 -17.71 28.4546 -2.22432 28.4546 10.029 -29.2685 -2.2243 -29.2684 -9.27861 GPRESSAVG: 3189000 -17.8073 28.5403 -1.87316 28.7176 10.3068 -29.3055 -2.54457 -29.4159 -9.38988 TIMING: 3189000 CPU: 8749.37, 0.00258321/step Wall: 8749.37, 0.00258321/step, 1.2995 hours remaining, 208.933594 MB of memory in use. ENERGY: 3189000 614.5518 1747.4085 1749.1944 109.8588 -212218.5310 18212.5013 0.0000 0.0000 34661.8937 -155123.1225 300.6059 -189785.0162 -155021.6471 299.6739 7.7168 44.2691 562470.4121 -5.6532 -5.6301 PRESSURE: 3190000 -78.4452 -38.9816 53.3251 -38.9818 -45.8569 12.9693 53.3252 12.9695 -68.6594 GPRESSURE: 3190000 -64.023 -71.8637 107.522 -33.8553 83.9886 12.236 13.8691 41.9776 -115.251 PRESSAVG: 3190000 3.61785 -4.03198 33.927 -4.03198 -15.7431 -13.4819 33.927 -13.4819 34.5359 GPRESSAVG: 3190000 3.88099 -3.68266 33.7174 -4.73231 -15.7881 -13.5196 33.7139 -13.3014 34.4983 TIMING: 3190000 CPU: 8751.95, 0.00258128/step Wall: 8751.95, 0.00258128/step, 1.29781 hours remaining, 209.078125 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: 3190000 591.2265 1847.6136 1738.4020 110.7845 -212189.0885 18380.0233 0.0000 0.0000 34317.5890 -155203.4496 297.6199 -189521.0386 -155111.8676 299.5289 -64.3205 -31.7618 562894.7452 7.4702 7.5304 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3190000 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: 3191000 -459.027 -86.9819 -65.5783 -86.9813 -100.032 33.3571 -65.5791 33.3586 -119.2 GPRESSURE: 3191000 -411.207 -68.4232 11.5579 -101.744 -79.863 60.498 -41.7688 -35.1259 -82.7578 PRESSAVG: 3191000 20.032 -17.3005 -19.0397 -17.3005 28.9091 15.435 -19.0396 15.435 -50.9152 GPRESSAVG: 3191000 20.1915 -17.7565 -18.8489 -16.8405 28.4851 15.6897 -18.8615 14.8757 -50.5547 TIMING: 3191000 CPU: 8754.65, 0.0027065/step Wall: 8754.65, 0.0027065/step, 1.36001 hours remaining, 209.203125 MB of memory in use. ENERGY: 3191000 634.1642 1729.8979 1712.6643 103.6317 -211815.9094 17844.3144 0.0000 0.0000 34309.6217 -155481.6151 297.5508 -189791.2367 -155380.8672 299.4568 -226.0864 -191.2760 561468.0659 -0.6580 -0.6260 PRESSURE: 3192000 -43.9271 -54.3567 -223.336 -54.3565 -154.122 57.8704 -223.337 57.8703 -229.583 GPRESSURE: 3192000 -15.2873 -171.002 -216.606 6.51482 -155.396 -9.21554 -171.822 103.906 -160.35 PRESSAVG: 3192000 2.96947 -11.006 -10.5237 -11.006 5.89451 -0.844421 -10.5236 -0.844351 4.78801 GPRESSAVG: 3192000 2.56341 -11.4029 -11.1105 -10.7948 6.31695 -1.07617 -10.2119 -0.583929 4.70505 TIMING: 3192000 CPU: 8757.24, 0.00258153/step Wall: 8757.24, 0.00258153/step, 1.2965 hours remaining, 209.203125 MB of memory in use. ENERGY: 3192000 617.2143 1796.4537 1702.1855 93.3523 -212156.7031 18132.2519 0.0000 0.0000 34483.1079 -155332.1375 299.0554 -189815.2454 -155246.6575 299.3530 -142.5441 -110.3444 563427.7520 4.5507 4.5285 LDB: ============= START OF LOAD BALANCING ============== 8761.27 LDB: ============== END OF LOAD BALANCING =============== 8761.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8761.27 LDB: ============= START OF LOAD BALANCING ============== 8761.53 LDB: Largest compute 5832 load 0.021500 is 18.1% of average load 0.119056 LDB: Average compute 0.001350 is 1.1% of average load 0.119056 LDB: TIME 8761.53 LOAD: AVG 0.119056 MAX 0.173143 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 8761.53 LOAD: AVG 0.119056 MAX 0.173143 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: TIME 8761.53 LOAD: AVG 0.119056 MAX 0.173143 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8761.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8761.54 PRESSURE: 3193000 -157.403 -195.112 59.7293 -195.112 -312.684 -122.013 59.7296 -122.014 213.705 GPRESSURE: 3193000 -130.381 -173.869 4.63642 -199.205 -298.096 -120.275 73.3838 -148.57 271.388 PRESSAVG: 3193000 40.9662 0.686328 15.5683 0.686355 -19.6825 4.45687 15.5683 4.45686 -36.7334 GPRESSAVG: 3193000 41.2225 1.18246 15.8317 0.775396 -19.7391 4.60055 15.0363 4.22555 -36.9703 TIMING: 3193000 CPU: 8759.83, 0.00258987/step Wall: 8759.83, 0.00258987/step, 1.29997 hours remaining, 209.132812 MB of memory in use. ENERGY: 3193000 588.7012 1809.0603 1734.5367 94.4263 -212398.8320 18218.6614 0.0000 0.0000 34351.7895 -155601.6565 297.9165 -189953.4460 -155516.6112 298.9561 -85.4604 -52.3629 562375.6675 -5.1499 -5.1623 PRESSURE: 3194000 -227.077 18.334 43.0055 18.3344 -102.14 -118.738 43.0037 -118.737 -165.774 GPRESSURE: 3194000 -187.387 130.526 40.9047 -40.7988 -136.411 -143.377 5.12578 -44.3972 -78.6621 PRESSAVG: 3194000 9.02563 -12.383 21.8087 -12.3829 -4.9897 23.3505 21.8087 23.3504 -2.11363 GPRESSAVG: 3194000 8.79266 -12.3622 22.2172 -12.3747 -4.89689 23.0124 21.9279 23.2543 -1.87649 TIMING: 3194000 CPU: 8762.41, 0.00258208/step Wall: 8762.41, 0.00258208/step, 1.29534 hours remaining, 209.132812 MB of memory in use. ENERGY: 3194000 609.3795 1780.1296 1705.6117 105.6162 -211939.6971 17699.1187 0.0000 0.0000 34506.3483 -155533.4930 299.2569 -190039.8413 -155431.8204 298.2856 -164.9972 -134.1535 558822.8984 0.6408 0.6731 PRESSURE: 3195000 39.276 -53.7248 146.113 -53.7238 225.837 104.278 146.113 104.278 267.392 GPRESSURE: 3195000 28.3799 -2.6049 150.076 -159.81 335.776 75.5016 232.044 130.451 264.404 PRESSAVG: 3195000 24.2971 4.1998 16.9248 4.1998 2.28157 4.24218 16.9248 4.24215 -39.947 GPRESSAVG: 3195000 24.3622 4.18842 16.6945 4.07665 1.99902 4.09851 16.8817 3.93174 -39.8635 TIMING: 3195000 CPU: 8764.99, 0.00257793/step Wall: 8764.99, 0.00257793/step, 1.29254 hours remaining, 209.132812 MB of memory in use. ENERGY: 3195000 589.5085 1760.4589 1738.1635 92.9841 -212418.2122 18359.2383 0.0000 0.0000 34493.8829 -155383.9761 299.1488 -189877.8590 -155299.5344 298.7105 177.5017 209.5202 559818.2488 -4.4561 -4.5008 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3195000 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: 3196000 0.105308 116.641 19.4021 116.642 -88.4511 -39.0525 19.4024 -39.0521 -5.81698 GPRESSURE: 3196000 10.1327 20.4216 -13.0121 46.2358 -64.157 -56.3156 -48.4599 -64.8364 70.0889 PRESSAVG: 3196000 -5.17882 0.380048 -15.8112 0.380062 -7.2116 -22.8886 -15.8112 -22.8886 -0.242619 GPRESSAVG: 3196000 -5.27077 0.538573 -15.8738 0.309715 -7.16033 -22.8189 -15.8161 -22.6264 -0.320313 TIMING: 3196000 CPU: 8767.58, 0.00259736/step Wall: 8767.58, 0.00259736/step, 1.30157 hours remaining, 209.257812 MB of memory in use. ENERGY: 3196000 616.3273 1805.9913 1700.5668 90.5467 -212485.0755 18290.7207 0.0000 0.0000 34428.8821 -155552.0406 298.5851 -189980.9228 -155453.9945 298.5946 -31.3876 5.3549 561659.2401 -4.2110 -4.2505 LDB: ============= START OF LOAD BALANCING ============== 8771.62 LDB: ============== END OF LOAD BALANCING =============== 8771.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8771.62 LDB: ============= START OF LOAD BALANCING ============== 8771.88 LDB: Largest compute 5832 load 0.023146 is 19.4% of average load 0.119069 LDB: Average compute 0.001351 is 1.1% of average load 0.119069 LDB: TIME 8771.88 LOAD: AVG 0.119069 MAX 0.174806 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.027 MB LDB: TIME 8771.88 LOAD: AVG 0.119069 MAX 0.174806 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 8771.88 LOAD: AVG 0.119069 MAX 0.174806 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8771.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8771.89 PRESSURE: 3197000 -133.532 -95.6791 -108.589 -95.6792 13.3759 -44.0359 -108.59 -44.0355 56.4268 GPRESSURE: 3197000 -137.123 -26.0859 -173.115 -85.5616 8.32181 31.7323 -30.7319 -85.7851 166.097 PRESSAVG: 3197000 -17.7261 -18.4904 -17.6687 -18.4904 53.7116 3.12972 -17.6687 3.12977 -35.3882 GPRESSAVG: 3197000 -17.8387 -18.1217 -17.7571 -18.3658 53.7995 2.619 -17.3659 3.13967 -35.3533 TIMING: 3197000 CPU: 8770.19, 0.00260619/step Wall: 8770.19, 0.00260619/step, 1.30527 hours remaining, 210.800781 MB of memory in use. ENERGY: 3197000 599.1767 1841.4947 1735.5469 108.0521 -212430.9296 18270.0252 0.0000 0.0000 34548.2938 -155328.3402 299.6207 -189876.6340 -155232.3700 299.3605 -21.2431 12.4320 560220.7335 0.1991 0.2025 PRESSURE: 3198000 -223.633 15.4626 14.8246 15.461 0.300364 81.2509 14.8246 81.2505 -112.308 GPRESSURE: 3198000 -255.251 46.3707 -47.6812 4.95171 46.6033 104.773 41.8919 73.5336 -13.6312 PRESSAVG: 3198000 -40.1784 7.11488 18.2964 7.11491 -9.80301 5.7 18.2964 5.70003 40.5987 GPRESSAVG: 3198000 -40.279 6.83227 18.3082 7.16108 -9.88924 6.38115 18.1547 4.96113 40.6044 TIMING: 3198000 CPU: 8772.77, 0.00258323/step Wall: 8772.77, 0.00258323/step, 1.29305 hours remaining, 210.871094 MB of memory in use. ENERGY: 3198000 621.5311 1845.2693 1713.3084 102.5063 -211871.9081 17973.7276 0.0000 0.0000 34530.2913 -155085.2741 299.4646 -189615.5653 -154991.2119 299.4273 -111.8802 -74.0928 560692.9761 -3.1276 -3.1880 PRESSURE: 3199000 23.0874 28.4639 -120.369 28.4643 315.49 -90.6006 -120.368 -90.6017 5.95566 GPRESSURE: 3199000 32.8619 50.4652 -5.16083 143.254 347.351 -85.406 -169.765 -114.674 75.5725 PRESSAVG: 3199000 -12.7672 17.1717 15.404 17.1717 -31.2773 -0.5379 15.404 -0.537944 23.8235 GPRESSAVG: 3199000 -12.6336 17.3747 15.633 16.848 -31.1364 -0.953342 15.0844 -0.00401033 23.6919 TIMING: 3199000 CPU: 8775.35, 0.00257624/step Wall: 8775.35, 0.00257624/step, 1.28884 hours remaining, 210.871094 MB of memory in use. ENERGY: 3199000 594.5725 1751.6458 1714.4927 109.0655 -212379.5272 18380.1980 0.0000 0.0000 34457.9869 -155371.5656 298.8375 -189829.5525 -155275.0431 299.9176 114.8443 151.9285 562097.4073 -6.7403 -6.6927 PRESSURE: 3200000 -112.894 -68.1906 -46.8549 -68.1909 -60.8925 4.03671 -46.855 4.03701 -75.9903 GPRESSURE: 3200000 -116.422 -17.291 -10.3476 -164.191 -33.3813 22.5002 -44.6727 -57.8928 1.7326 PRESSAVG: 3200000 -23.134 -31.6316 25.8322 -31.6316 41.5937 2.7542 25.8322 2.75412 -8.02546 GPRESSAVG: 3200000 -23.0852 -31.4405 25.86 -31.6274 41.601 2.70945 26.2009 3.2951 -7.94953 TIMING: 3200000 CPU: 8777.93, 0.00258227/step Wall: 8777.93, 0.00258227/step, 1.29114 hours remaining, 210.871094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3200000 614.9294 1760.1670 1745.3442 104.5139 -212109.1019 17908.1095 0.0000 0.0000 34628.7853 -155347.2526 300.3188 -189976.0378 -155255.3440 299.0017 -83.2591 -49.3571 561450.0295 3.4781 3.5221 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 ============== 8782.41 LDB: ============== END OF LOAD BALANCING =============== 8782.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8782.41 LDB: ============= START OF LOAD BALANCING ============== 8782.66 LDB: Largest compute 5832 load 0.021907 is 18.4% of average load 0.119024 LDB: Average compute 0.001358 is 1.1% of average load 0.119024 LDB: TIME 8782.67 LOAD: AVG 0.119024 MAX 0.172026 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 8782.67 LOAD: AVG 0.119024 MAX 0.172026 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 8782.67 LOAD: AVG 0.119024 MAX 0.172026 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: ============== END OF LOAD BALANCING =============== 8782.67 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8782.67 PRESSURE: 3201000 -130.165 -65.2456 -95.0841 -65.2446 62.929 -23.2301 -95.0843 -23.23 -64.9122 GPRESSURE: 3201000 -65.297 -112.126 -53.2975 2.70343 60.6889 -122.539 -16.9723 -3.90955 -17.9114 PRESSAVG: 3201000 24.0559 -9.58782 -24.035 -9.5878 -12.4717 34.4605 -24.035 34.4605 1.7488 GPRESSAVG: 3201000 24.2046 -10.1685 -23.7495 -9.09402 -12.4941 34.102 -24.381 34.5208 1.75107 TIMING: 3201000 CPU: 8780.97, 0.00303838/step Wall: 8780.97, 0.00303838/step, 1.51835 hours remaining, 208.160156 MB of memory in use. ENERGY: 3201000 560.9034 1806.4818 1730.8427 96.6886 -212423.1975 18229.1802 0.0000 0.0000 34517.8697 -155481.2311 299.3569 -189999.1008 -155384.8303 299.0210 -44.0493 -7.5065 563016.6161 4.4443 4.4872 PRESSURE: 3202000 -53.6596 -52.991 146.149 -52.9915 -57.5385 -74.2208 146.149 -74.2233 -263.506 GPRESSURE: 3202000 -40.09 -52.8102 244.165 -61.5596 -71.5022 -66.2907 90.4162 -47.9313 -163.373 PRESSAVG: 3202000 -3.33962 -10.4113 10.2476 -10.4113 -7.44882 -2.08889 10.2476 -2.08891 4.01514 GPRESSAVG: 3202000 -3.46709 -10.3851 9.83481 -10.7545 -7.11439 -1.7962 10.3495 -2.62682 3.73457 TIMING: 3202000 CPU: 8783.54, 0.00257447/step Wall: 8783.54, 0.00257447/step, 1.2858 hours remaining, 208.363281 MB of memory in use. ENERGY: 3202000 604.8625 1837.9701 1699.5330 105.5036 -212087.7687 18064.3666 0.0000 0.0000 34530.4037 -155245.1292 299.4656 -189775.5329 -155154.0263 299.1308 -124.9013 -91.6550 562100.2836 -2.2578 -2.2823 PRESSURE: 3203000 -96.5409 45.2695 -81.3589 45.2692 237.364 -30.7044 -81.359 -30.7057 127.139 GPRESSURE: 3203000 -34.5539 16.0834 -60.6704 54.2666 249.79 -8.58817 -51.2318 -50.5783 160.516 PRESSAVG: 3203000 1.03234 -19.28 -2.14139 -19.2801 -28.7242 9.00449 -2.14142 9.00452 20.2505 GPRESSAVG: 3203000 1.24199 -18.9711 -1.9545 -19.1991 -28.8811 8.76916 -2.4522 9.25232 20.4188 TIMING: 3203000 CPU: 8786.1, 0.00255622/step Wall: 8786.1, 0.00255622/step, 1.27598 hours remaining, 208.363281 MB of memory in use. ENERGY: 3203000 601.1368 1769.5048 1744.1115 100.3571 -212332.7955 18322.3069 0.0000 0.0000 34693.0742 -155102.3041 300.8763 -189795.3783 -155015.3455 299.4994 89.3205 125.2508 562614.5023 -2.4805 -2.4067 PRESSURE: 3204000 62.5646 23.8808 56.9049 23.8799 15.2329 43.2763 56.9056 43.2765 31.1278 GPRESSURE: 3204000 160.752 17.4802 5.48702 60.0106 22.2676 5.24458 204.245 -8.52462 37.2955 PRESSAVG: 3204000 21.4145 9.02989 -5.77039 9.02986 -13.1518 13.1131 -5.77035 13.1131 -14.0667 GPRESSAVG: 3204000 21.3644 9.0518 -5.6018 8.92079 -12.8567 13.186 -5.82946 12.8376 -14.3171 TIMING: 3204000 CPU: 8788.67, 0.00257151/step Wall: 8788.67, 0.00257151/step, 1.2829 hours remaining, 208.363281 MB of memory in use. ENERGY: 3204000 608.7313 1782.7220 1736.6177 95.4765 -212393.8604 18417.6597 0.0000 0.0000 34586.0465 -155166.6067 299.9481 -189752.6532 -155070.1092 299.7553 36.3084 73.4384 561581.9313 -1.9347 -1.9365 LDB: ============= START OF LOAD BALANCING ============== 8792.7 LDB: ============== END OF LOAD BALANCING =============== 8792.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8792.7 LDB: ============= START OF LOAD BALANCING ============== 8792.96 LDB: Largest compute 5832 load 0.022416 is 18.8% of average load 0.119060 LDB: Average compute 0.001355 is 1.1% of average load 0.119060 LDB: TIME 8792.96 LOAD: AVG 0.11906 MAX 0.170778 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 8792.96 LOAD: AVG 0.11906 MAX 0.170778 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: TIME 8792.96 LOAD: AVG 0.11906 MAX 0.170778 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8792.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8792.97 PRESSURE: 3205000 20.6766 -48.4339 -64.1678 -48.4341 -134.495 -139.087 -64.1673 -139.086 14.1694 GPRESSURE: 3205000 52.9419 -26.2956 -115.799 -146.154 -105.35 -71.4915 -50.1222 -65.7871 53.7578 PRESSAVG: 3205000 22.3751 -22.4301 26.1606 -22.4301 -29.9992 -32.1669 26.1606 -32.1669 0.105212 GPRESSAVG: 3205000 22.1753 -22.2723 26.057 -22.617 -29.8105 -31.7499 26.7693 -32.4238 0.165655 TIMING: 3205000 CPU: 8791.26, 0.00259101/step Wall: 8791.26, 0.00259101/step, 1.29191 hours remaining, 209.960938 MB of memory in use. ENERGY: 3205000 624.0519 1816.8683 1752.4029 94.3561 -212290.9613 18251.5107 0.0000 0.0000 34650.8104 -155100.9610 300.5098 -189751.7714 -155004.6639 299.9777 -33.2163 0.4498 562212.7327 -2.5063 -2.4899 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3205000 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: 3206000 167.18 45.8602 75.055 45.8607 111.908 123.731 75.0536 123.731 -97.2418 GPRESSURE: 3206000 189.68 22.7206 -2.57773 -31.1761 149.805 146.784 90.5322 132.307 -67.3888 PRESSAVG: 3206000 15.5293 20.2127 -3.0457 20.2127 22.2946 -11.3159 -3.04574 -11.3159 -19.6409 GPRESSAVG: 3206000 15.556 19.9615 -3.64658 20.3509 22.1256 -12.0448 -3.48137 -11.0071 -19.583 TIMING: 3206000 CPU: 8793.85, 0.00258655/step Wall: 8793.85, 0.00258655/step, 1.28896 hours remaining, 209.960938 MB of memory in use. ENERGY: 3206000 623.9726 1787.9851 1757.0510 102.2049 -211981.4183 18268.3137 0.0000 0.0000 34561.8185 -154880.0725 299.7380 -189441.8909 -154787.4448 300.7661 60.6153 90.6986 561447.1777 6.0610 6.0329 PRESSURE: 3207000 -167.716 -104.176 -24.3131 -104.176 -93.6439 107.192 -24.315 107.19 -73.193 GPRESSURE: 3207000 -117.415 -191.103 2.90478 -54.8342 -95.409 100.298 -90.0915 102.135 -25.255 PRESSAVG: 3207000 22.1379 31.2761 -17.6241 31.2761 -8.86499 3.98431 -17.6241 3.98426 -20.1031 GPRESSAVG: 3207000 22.2771 31.3809 -17.4705 31.3444 -8.74221 4.34866 -17.5795 3.73053 -20.3302 TIMING: 3207000 CPU: 8796.42, 0.00256683/step Wall: 8796.42, 0.00256683/step, 1.27842 hours remaining, 209.960938 MB of memory in use. ENERGY: 3207000 615.7857 1802.5385 1741.1947 112.6725 -212284.0403 18288.9024 0.0000 0.0000 34309.5181 -155413.4284 297.5499 -189722.9465 -155321.7054 299.7896 -111.5175 -79.3596 564476.0773 -2.2767 -2.2651 PRESSURE: 3208000 -15.013 -48.946 -30.2574 -48.9459 -222.678 89.0604 -30.2579 89.059 -292.758 GPRESSURE: 3208000 -41.689 -45.6341 20.0101 -81.7542 -164.321 59.9258 -18.8672 169.488 -234.642 PRESSAVG: 3208000 -21.439 14.7543 -23.8975 14.7544 0.274196 24.6728 -23.8975 24.6728 22.698 GPRESSAVG: 3208000 -21.8298 14.7808 -24.1494 14.6254 0.367636 24.6235 -23.6416 24.8545 23.044 TIMING: 3208000 CPU: 8798.99, 0.00257247/step Wall: 8798.99, 0.00257247/step, 1.28052 hours remaining, 209.960938 MB of memory in use. ENERGY: 3208000 588.4571 1785.9503 1766.9802 95.5141 -212071.4355 17932.3606 0.0000 0.0000 34427.3303 -155474.8430 298.5717 -189902.1733 -155380.0302 298.9163 -176.8163 -146.8838 561851.7840 0.5111 0.5273 LDB: ============= START OF LOAD BALANCING ============== 8803.02 LDB: ============== END OF LOAD BALANCING =============== 8803.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8803.02 LDB: ============= START OF LOAD BALANCING ============== 8803.28 LDB: Largest compute 5832 load 0.021268 is 17.9% of average load 0.119062 LDB: Average compute 0.001342 is 1.1% of average load 0.119062 LDB: TIME 8803.28 LOAD: AVG 0.119062 MAX 0.16962 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 8803.28 LOAD: AVG 0.119062 MAX 0.16962 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: TIME 8803.28 LOAD: AVG 0.119062 MAX 0.16962 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8803.28 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8803.29 PRESSURE: 3209000 -215.479 -29.6551 -68.177 -29.6557 172.311 -17.5392 -68.1758 -17.5393 -281.869 GPRESSURE: 3209000 -141.994 -108.106 -94.5741 45.3727 170.321 -89.5645 -87.1821 33.2418 -251.179 PRESSAVG: 3209000 -20.1973 4.86277 -14.4751 4.86277 -9.17582 20.3225 -14.4751 20.3225 39.2472 GPRESSAVG: 3209000 -20.1208 4.76271 -13.5759 5.01653 -9.21665 20.3216 -15.2522 20.0767 39.24 TIMING: 3209000 CPU: 8801.58, 0.00258811/step Wall: 8801.58, 0.00258811/step, 1.28759 hours remaining, 209.761719 MB of memory in use. ENERGY: 3209000 610.9310 1795.6148 1711.2301 92.5796 -212238.1251 18146.8796 0.0000 0.0000 34619.2402 -155261.6498 300.2360 -189880.8900 -155173.2395 299.1808 -108.3457 -74.2839 560989.9817 3.2913 3.3008 PRESSURE: 3210000 139.829 59.7943 -21.3067 59.7937 184.926 120.396 -21.3071 120.396 -336.195 GPRESSURE: 3210000 114.718 96.9179 -88.9674 96.1574 235.887 225.025 -44.5217 77.6362 -258.329 PRESSAVG: 3210000 -43.2002 -0.756136 17.9956 -0.756161 10.1618 11.0171 17.9956 11.0171 46.7403 GPRESSAVG: 3210000 -43.1381 -1.14075 17.6515 -0.758504 10.0063 11.0039 18.253 11.2634 46.73 TIMING: 3210000 CPU: 8804.15, 0.00256974/step Wall: 8804.15, 0.00256974/step, 1.27773 hours remaining, 209.773438 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: 3210000 626.0607 1794.8951 1733.3935 107.9866 -212612.4243 18545.5927 0.0000 0.0000 34557.4472 -155247.0484 299.7001 -189804.4957 -155153.9222 299.5960 -3.8133 30.7586 563503.9021 4.5673 4.5327 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3210000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3210000 WRITING COORDINATES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3211000 -393.043 -213.238 -20.4381 -213.239 -49.2481 66.7271 -20.4376 66.7258 -81.0541 GPRESSURE: 3211000 -360.605 -197.219 -31.8813 -165.358 10.7265 188.696 34.9371 1.094 -67.557 PRESSAVG: 3211000 -16.962 13.2445 -10.5238 13.2445 0.851438 41.9298 -10.5237 41.9298 13.2964 GPRESSAVG: 3211000 -16.9548 13.2843 -10.6075 13.3502 0.979117 41.8714 -9.93086 42.1121 13.2936 TIMING: 3211000 CPU: 8806.77, 0.00262217/step Wall: 8806.77, 0.00262217/step, 1.30307 hours remaining, 209.773438 MB of memory in use. ENERGY: 3211000 599.9874 1776.4847 1720.9216 110.8452 -212184.3780 18200.3811 0.0000 0.0000 34515.2359 -155260.5221 299.3340 -189775.7580 -155168.3154 299.1526 -174.4484 -139.1452 564188.9527 -0.9380 -0.8940 PRESSURE: 3212000 -243.519 -46.7433 40.5433 -46.7435 -9.27022 -5.52287 40.5429 -5.52358 156.318 GPRESSURE: 3212000 -256.671 -25.2247 24.4751 -96.4654 27.2213 20.7426 70.8242 54.521 230.544 PRESSAVG: 3212000 -11.3799 -24.6218 -10.3053 -24.6217 14.3611 22.7733 -10.3054 22.7733 -3.90963 GPRESSAVG: 3212000 -11.5268 -24.5193 -10.2617 -24.6487 14.752 22.4708 -10.2284 22.8863 -4.02813 TIMING: 3212000 CPU: 8809.34, 0.00257091/step Wall: 8809.34, 0.00257091/step, 1.27689 hours remaining, 209.773438 MB of memory in use. ENERGY: 3212000 601.7933 1756.9107 1752.3094 103.4837 -212169.0586 18289.1174 0.0000 0.0000 34565.9139 -155099.5302 299.7735 -189665.4440 -155003.3356 299.5002 -32.1571 0.3648 561881.9164 -0.3095 -0.2677 LDB: ============= START OF LOAD BALANCING ============== 8813.37 LDB: ============== END OF LOAD BALANCING =============== 8813.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8813.37 LDB: ============= START OF LOAD BALANCING ============== 8813.63 LDB: Largest compute 5832 load 0.021727 is 18.2% of average load 0.119236 LDB: Average compute 0.001349 is 1.1% of average load 0.119236 LDB: TIME 8813.63 LOAD: AVG 0.119236 MAX 0.170458 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.281 MB LDB: TIME 8813.63 LOAD: AVG 0.119236 MAX 0.170458 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: TIME 8813.63 LOAD: AVG 0.119236 MAX 0.170458 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8813.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8813.64 PRESSURE: 3213000 63.5471 233.883 -40.0224 233.883 -36.4687 27.875 -40.0228 27.8758 -49.1412 GPRESSURE: 3213000 84.2772 215.585 -36.7089 215.59 11.9249 12.7857 -16.0291 -1.75721 -9.16255 PRESSAVG: 3213000 -0.361929 -27.9782 -11.326 -27.9782 13.975 -15.2723 -11.326 -15.2723 1.02353 GPRESSAVG: 3213000 -0.383193 -27.9476 -11.7444 -28.0763 13.8066 -14.8651 -11.5487 -15.8058 0.918432 TIMING: 3213000 CPU: 8811.93, 0.00259121/step Wall: 8811.93, 0.00259121/step, 1.28625 hours remaining, 210.015625 MB of memory in use. ENERGY: 3213000 600.4875 1807.9883 1762.2584 102.6706 -211971.4028 18204.5082 0.0000 0.0000 34655.4206 -154838.0693 300.5498 -189493.4899 -154745.2727 299.7428 -7.3543 29.0132 561483.5671 4.8789 4.7806 PRESSURE: 3214000 -100.44 170.676 -37.8819 170.677 -49.9939 70.0779 -37.8812 70.0771 33.8382 GPRESSURE: 3214000 -59.4014 142.435 -42.2456 198.484 33.0823 59.438 -6.13432 128.153 15.6637 PRESSAVG: 3214000 -4.04503 14.0151 -21.6911 14.0151 13.1181 20.6135 -21.691 20.6135 9.24136 GPRESSAVG: 3214000 -3.94842 13.7384 -21.3704 14.6335 13.1844 20.5999 -21.7586 20.7139 9.08417 TIMING: 3214000 CPU: 8814.51, 0.00257455/step Wall: 8814.51, 0.00257455/step, 1.27726 hours remaining, 210.218750 MB of memory in use. ENERGY: 3214000 611.1582 1746.6677 1735.5028 92.4713 -212306.5785 18312.0613 0.0000 0.0000 34318.9941 -155489.7231 297.6321 -189808.7171 -155389.0994 300.4208 -38.8651 -3.5518 561983.0813 6.1048 6.1067 WRITING VELOCITIES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3215000 WRITING COORDINATES TO RESTART FILE AT STEP 3215000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3215000 -235.642 63.1732 -59.4971 63.1733 -737.62 -66.4274 -59.4965 -66.4265 -531.627 GPRESSURE: 3215000 -210.127 -13.8612 -80.207 46.6688 -727.648 -76.2022 -43.2505 -73.0843 -461.539 PRESSAVG: 3215000 -40.8972 1.10891 5.51795 1.10893 44.9502 -13.3985 5.51798 -13.3985 -6.84252 GPRESSAVG: 3215000 -40.7715 0.971585 5.10716 0.689439 44.8925 -13.6089 5.67185 -13.4748 -6.97996 TIMING: 3215000 CPU: 8817.16, 0.0026532/step Wall: 8817.16, 0.0026532/step, 1.31555 hours remaining, 210.218750 MB of memory in use. ENERGY: 3215000 621.9367 1796.4782 1721.8570 90.2613 -211498.0211 17508.2652 0.0000 0.0000 34465.0394 -155294.1834 298.8987 -189759.2228 -155201.7231 298.4994 -501.6294 -466.4380 562725.4238 -0.9298 -0.9530 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3215000 PRESSURE: 3216000 -148.42 145.465 105.441 145.466 -188.36 -53.1889 105.44 -53.1904 140.024 GPRESSURE: 3216000 -132.654 175.653 73.1027 158.567 -143.506 -12.5162 77.9011 -33.0467 177.194 PRESSAVG: 3216000 -0.575924 15.0632 -14.965 15.0632 -44.7118 21.5943 -14.965 21.5943 40.5196 GPRESSAVG: 3216000 -0.490006 15.6007 -14.9476 15.1906 -44.2997 21.6158 -15.1073 21.3552 40.5112 TIMING: 3216000 CPU: 8819.73, 0.00257307/step Wall: 8819.73, 0.00257307/step, 1.2751 hours remaining, 210.218750 MB of memory in use. ENERGY: 3216000 618.1088 1793.7995 1722.9013 96.0409 -212174.7660 18157.1300 0.0000 0.0000 34523.9193 -155262.8661 299.4093 -189786.7854 -155174.2794 298.9224 -65.5856 -32.9886 560534.1427 -1.5894 -1.4262 LDB: ============= START OF LOAD BALANCING ============== 8823.76 LDB: ============== END OF LOAD BALANCING =============== 8823.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8823.76 LDB: ============= START OF LOAD BALANCING ============== 8824.02 LDB: Largest compute 5832 load 0.021175 is 17.8% of average load 0.119096 LDB: Average compute 0.001345 is 1.1% of average load 0.119096 LDB: TIME 8824.03 LOAD: AVG 0.119096 MAX 0.17298 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.246 MB LDB: TIME 8824.03 LOAD: AVG 0.119096 MAX 0.17298 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.449 MB LDB: TIME 8824.03 LOAD: AVG 0.119096 MAX 0.17298 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.449 MB LDB: ============== END OF LOAD BALANCING =============== 8824.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8824.03 PRESSURE: 3217000 -145.87 -92.4416 -64.753 -92.4423 -22.2191 49.503 -64.7516 49.5047 -71.7915 GPRESSURE: 3217000 -121.663 -195.681 -101.421 -85.1498 -4.61509 161.963 -12.9536 -37.5838 -12.2975 PRESSAVG: 3217000 -22.6308 -27.7186 -11.6201 -27.7187 51.9458 -1.47863 -11.6201 -1.47864 -5.77132 GPRESSAVG: 3217000 -22.7058 -28.0689 -11.6861 -28.0928 52.0187 -1.66499 -11.6021 -1.23649 -5.72955 TIMING: 3217000 CPU: 8822.32, 0.00259249/step Wall: 8822.32, 0.00259249/step, 1.284 hours remaining, 209.960938 MB of memory in use. ENERGY: 3217000 635.1761 1793.0734 1723.8097 96.5835 -212461.6110 18025.4049 0.0000 0.0000 34451.9064 -155735.6569 298.7848 -190187.5633 -155639.1600 298.7284 -79.9603 -46.1917 560032.4766 7.8479 7.8611 PRESSURE: 3218000 -94.0839 -187.492 -1.76402 -187.491 27.5187 -142.55 -1.76369 -142.551 40.664 GPRESSURE: 3218000 -36.4768 -188.691 -47.7253 -155.674 62.0635 -112.76 38.9997 -107.186 42.869 PRESSAVG: 3218000 24.3827 -3.18741 17.697 -3.18738 4.26642 -0.953627 17.697 -0.953595 -17.0245 GPRESSAVG: 3218000 24.5068 -3.23328 17.4302 -2.65966 4.37029 -0.397363 17.83 -0.712831 -17.2613 TIMING: 3218000 CPU: 8824.9, 0.00258006/step Wall: 8824.9, 0.00258006/step, 1.27713 hours remaining, 209.960938 MB of memory in use. ENERGY: 3218000 588.0114 1745.3240 1750.2945 106.6973 -212522.5620 18272.8312 0.0000 0.0000 34579.7510 -155479.6525 299.8935 -190059.4036 -155390.5166 297.9645 -8.6337 22.8186 561960.5833 3.8749 3.8719 PRESSURE: 3219000 -160.66 -96.4452 -115.645 -96.4449 -91.0456 4.77158 -115.647 4.77184 -130.696 GPRESSURE: 3219000 -98.9516 -60.0575 -89.345 -68.8746 -92.7413 7.89448 -89.1993 50.0588 -86.6318 PRESSAVG: 3219000 28.9003 -22.7924 13.8932 -22.7924 -1.30256 3.60079 13.8932 3.60075 -22.0098 GPRESSAVG: 3219000 28.9789 -22.8612 13.844 -23.2133 -1.14096 3.08119 13.6586 3.73471 -21.9611 TIMING: 3219000 CPU: 8827.48, 0.00257503/step Wall: 8827.48, 0.00257503/step, 1.27393 hours remaining, 209.960938 MB of memory in use. ENERGY: 3219000 588.3058 1770.6068 1724.4866 108.7664 -212629.7512 18158.5835 0.0000 0.0000 34449.4272 -155829.5748 298.7633 -190279.0020 -155745.8009 298.2674 -127.4672 -92.7749 562345.8147 1.8626 1.9589 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3220000 WRITING COORDINATES TO RESTART FILE AT STEP 3220000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3220000 -34.9452 -106.177 72.8508 -106.178 -193.796 -99.2287 72.8494 -99.2284 -10.7134 GPRESSURE: 3220000 70.1963 -97.7282 57.7478 -84.6269 -171.961 -39.5265 55.4849 -133.725 -22.3354 PRESSAVG: 3220000 21.8971 -15.4389 15.4783 -15.4389 7.12382 -4.45536 15.4783 -4.45538 -15.2809 GPRESSAVG: 3220000 21.8197 -15.5592 15.5092 -15.3138 7.02256 -4.04759 15.707 -4.24643 -15.0743 TIMING: 3220000 CPU: 8830.49, 0.00301195/step Wall: 8830.49, 0.00301195/step, 1.48924 hours remaining, 210.089844 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: 3220000 602.6162 1780.0010 1738.6656 97.6935 -212542.7486 18328.1521 0.0000 0.0000 34669.5941 -155326.0261 300.6727 -189995.6202 -155225.3226 298.4930 -79.8183 -41.3668 562356.8298 4.5800 4.5893 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 ============== 8834.53 LDB: ============== END OF LOAD BALANCING =============== 8834.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8834.53 LDB: ============= START OF LOAD BALANCING ============== 8834.79 LDB: Largest compute 5832 load 0.022133 is 18.6% of average load 0.119109 LDB: Average compute 0.001348 is 1.1% of average load 0.119109 LDB: TIME 8834.79 LOAD: AVG 0.119109 MAX 0.174627 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.969 MB LDB: TIME 8834.79 LOAD: AVG 0.119109 MAX 0.174627 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.969 MB LDB: TIME 8834.79 LOAD: AVG 0.119109 MAX 0.174627 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8834.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8834.8 PRESSURE: 3221000 -153.718 -12.3195 -49.0619 -12.3193 -50.2306 -26.8628 -49.0622 -26.8637 13.2661 GPRESSURE: 3221000 -104.094 50.1681 -37.9472 -104.496 -45.8179 -54.5719 -7.1226 -86.6029 48.4361 PRESSAVG: 3221000 -9.34414 13.5415 14.3712 13.5415 8.98416 -5.41189 14.3712 -5.41187 5.43801 GPRESSAVG: 3221000 -9.4634 13.7921 14.8929 13.4153 8.95669 -5.39209 14.0413 -5.96804 5.62394 TIMING: 3221000 CPU: 8833.09, 0.00259991/step Wall: 8833.09, 0.00259991/step, 1.28479 hours remaining, 207.851562 MB of memory in use. ENERGY: 3221000 614.0270 1792.7343 1721.7788 95.9720 -212384.8820 18110.7518 0.0000 0.0000 34450.3089 -155599.3092 298.7709 -190049.6181 -155511.4359 298.5634 -63.5608 -33.8253 560899.3131 1.6927 1.7057 PRESSURE: 3222000 32.5513 -49.1913 76.0931 -49.1908 -72.4368 87.6213 76.0934 87.6216 -422.652 GPRESSURE: 3222000 57.9981 -37.1238 -0.573597 -49.2587 -28.3854 121.19 37.7111 39.0948 -398.954 PRESSAVG: 3222000 6.31999 -12.5896 -6.94014 -12.5897 33.7913 15.1731 -6.94012 15.173 -23.5865 GPRESSAVG: 3222000 6.48155 -12.8074 -7.15478 -12.4357 34.0439 14.671 -6.9107 15.238 -23.786 TIMING: 3222000 CPU: 8835.66, 0.00257202/step Wall: 8835.66, 0.00257202/step, 1.27029 hours remaining, 207.851562 MB of memory in use. ENERGY: 3222000 612.4310 1774.1650 1731.0048 103.5923 -212267.8028 18127.5792 0.0000 0.0000 34433.2093 -155485.8212 298.6226 -189919.0306 -155391.9412 298.1217 -154.1793 -123.1137 560442.0307 5.5082 5.5798 PRESSURE: 3223000 223.768 64.1403 -2.37041 64.1416 147.717 20.7333 -2.36992 20.7348 72.3773 GPRESSURE: 3223000 227.195 39.7912 -57.4981 103.538 228.76 -17.8179 2.92206 76.6153 75.6548 PRESSAVG: 3223000 -36.9877 4.34808 -13.8637 4.34809 25.1977 15.2829 -13.8637 15.2829 -8.78757 GPRESSAVG: 3223000 -37.0316 4.56368 -13.4801 4.42425 25.1965 15.8519 -13.5339 15.0527 -8.73035 TIMING: 3223000 CPU: 8838.23, 0.00257052/step Wall: 8838.23, 0.00257052/step, 1.26884 hours remaining, 207.851562 MB of memory in use. ENERGY: 3223000 585.4096 1756.1333 1729.6652 89.2103 -212449.7327 18478.1095 0.0000 0.0000 34290.7406 -155520.4641 297.3871 -189811.2048 -155430.2585 298.4517 147.9540 177.2032 561687.3496 -6.8592 -6.8551 PRESSURE: 3224000 -47.3631 -36.3875 -12.1352 -36.3868 -47.9879 112.949 -12.1359 112.95 -134.085 GPRESSURE: 3224000 -51.7387 25.9587 -19.6437 -89.2853 26.4049 192.847 -41.908 31.3919 -107.933 PRESSAVG: 3224000 6.68632 5.6667 31.9769 5.66665 -16.7471 -19.2318 31.9769 -19.2318 15.1134 GPRESSAVG: 3224000 6.62067 5.21855 31.8858 5.99898 -17.0043 -19.3662 31.6011 -19.3286 15.3843 TIMING: 3224000 CPU: 8840.8, 0.0025662/step Wall: 8840.8, 0.0025662/step, 1.26599 hours remaining, 207.851562 MB of memory in use. ENERGY: 3224000 596.1765 1773.2294 1729.3370 87.0711 -212583.2012 18205.5890 0.0000 0.0000 34595.5635 -155596.2348 300.0307 -190191.7983 -155499.4159 298.7634 -76.4788 -44.4224 561470.5098 1.6842 1.6669 LDB: ============= START OF LOAD BALANCING ============== 8844.82 LDB: ============== END OF LOAD BALANCING =============== 8844.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8844.83 LDB: ============= START OF LOAD BALANCING ============== 8845.08 LDB: Largest compute 5785 load 0.021414 is 18.0% of average load 0.119059 LDB: Average compute 0.001351 is 1.1% of average load 0.119059 LDB: TIME 8845.09 LOAD: AVG 0.119059 MAX 0.169044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.906 MB LDB: TIME 8845.09 LOAD: AVG 0.119059 MAX 0.169044 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: TIME 8845.09 LOAD: AVG 0.119059 MAX 0.169044 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8845.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8845.09 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3225000 WRITING COORDINATES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3225000 54.0901 102.583 43.6629 102.583 -118.946 -37.2247 43.6621 -37.2261 -30.1773 GPRESSURE: 3225000 92.6896 24.1154 71.8445 135.058 -98.7724 -15.2431 77.4254 1.51844 7.61272 PRESSAVG: 3225000 12.6379 -13.0292 3.28464 -13.0292 2.62742 22.3733 3.28459 22.3733 4.84919 GPRESSAVG: 3225000 12.8034 -12.4089 3.18538 -14.0095 2.73104 22.2422 3.17772 22.4055 4.67556 TIMING: 3225000 CPU: 8843.48, 0.00267687/step Wall: 8843.48, 0.00267687/step, 1.31985 hours remaining, 208.621094 MB of memory in use. ENERGY: 3225000 588.6366 1799.0081 1742.6280 87.3208 -212604.8396 18351.2919 0.0000 0.0000 34543.2544 -155492.6998 299.5770 -190035.9542 -155401.6712 298.8894 -31.6776 0.5100 563147.6143 6.7048 6.7367 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3225000 WRITING VELOCITIES TO RESTART FILE AT STEP 3225000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3226000 -112.796 -52.8917 -184.025 -52.8913 50.2333 39.473 -184.025 39.4729 -324.721 GPRESSURE: 3226000 -97.3474 -88.794 -146.182 11.2014 34.1497 -12.5623 -164.966 42.1414 -233.684 PRESSAVG: 3226000 -0.45859 0.0856331 17.0337 0.0856432 16.9285 -8.85361 17.0337 -8.85362 8.69461 GPRESSAVG: 3226000 -0.309784 -0.860142 16.775 0.595341 16.7458 -8.60206 17.5342 -8.99317 8.63567 TIMING: 3226000 CPU: 8846.06, 0.0025853/step Wall: 8846.06, 0.0025853/step, 1.27398 hours remaining, 208.621094 MB of memory in use. ENERGY: 3226000 581.6469 1765.2062 1694.3360 98.0205 -212053.1063 18109.6592 0.0000 0.0000 34419.6070 -155384.6304 298.5047 -189804.2374 -155291.4220 299.2290 -129.0945 -98.9607 561251.8345 8.3882 8.3572 PRESSURE: 3227000 130.645 24.5625 19.3602 24.5619 -234.826 -79.2609 19.3612 -79.2615 -292.118 GPRESSURE: 3227000 123.949 74.8987 -26.0734 -47.5322 -162.483 18.1716 43.8783 -40.9435 -261.148 PRESSAVG: 3227000 19.5655 -11.9259 14.9298 -11.9259 -21.2539 -4.30268 14.9298 -4.3027 -4.40498 GPRESSAVG: 3227000 19.4967 -11.4978 14.6653 -11.7624 -21.2876 -4.14627 14.7664 -4.42358 -4.21937 TIMING: 3227000 CPU: 8848.63, 0.00257138/step Wall: 8848.63, 0.00257138/step, 1.2664 hours remaining, 208.621094 MB of memory in use. ENERGY: 3227000 624.3540 1777.5281 1703.6538 87.1138 -212116.6622 18118.6305 0.0000 0.0000 34437.2512 -155368.1309 298.6577 -189805.3821 -155273.3189 299.1659 -132.0995 -99.8939 563591.0212 -2.0311 -2.0034 PRESSURE: 3228000 16.3941 47.5729 -69.4087 47.5727 3.14114 -73.7699 -69.4089 -73.7692 -116.425 GPRESSURE: 3228000 57.3251 36.6158 -72.6327 7.51359 4.91378 -60.8125 -93.1741 -81.5845 -68.3444 PRESSAVG: 3228000 23.8694 17.886 5.23952 17.8859 -13.941 -0.296143 5.23948 -0.296119 1.32685 GPRESSAVG: 3228000 23.9317 17.5599 5.85343 17.6175 -13.5434 -0.86412 5.33271 -0.727895 1.17299 TIMING: 3228000 CPU: 8851.22, 0.00258217/step Wall: 8851.22, 0.00258217/step, 1.271 hours remaining, 208.621094 MB of memory in use. ENERGY: 3228000 617.4643 1850.5353 1716.5513 105.1447 -212367.2541 18183.6694 0.0000 0.0000 34442.0481 -155451.8412 298.6993 -189893.8892 -155355.2802 298.8606 -32.2967 -2.0352 561203.3804 3.7518 3.8537 LDB: ============= START OF LOAD BALANCING ============== 8855.24 LDB: ============== END OF LOAD BALANCING =============== 8855.24 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8855.24 LDB: ============= START OF LOAD BALANCING ============== 8855.5 LDB: Largest compute 5832 load 0.021509 is 18.1% of average load 0.119001 LDB: Average compute 0.001358 is 1.1% of average load 0.119001 LDB: TIME 8855.51 LOAD: AVG 0.119001 MAX 0.174547 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.961 MB LDB: TIME 8855.51 LOAD: AVG 0.119001 MAX 0.174547 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.168 MB LDB: TIME 8855.51 LOAD: AVG 0.119001 MAX 0.174547 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8855.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8855.51 PRESSURE: 3229000 -136.243 -84.1434 -26.5848 -84.1429 189.208 -174.901 -26.5847 -174.901 46.9859 GPRESSURE: 3229000 -79.1546 -151.72 -97.3054 -51.263 218.055 -174.874 -40.7298 -78.1803 57.7192 PRESSAVG: 3229000 12.7504 33.9492 20.8558 33.9491 13.5571 8.9943 20.8557 8.99429 -23.4875 GPRESSAVG: 3229000 12.645 34.0434 20.5465 34.3052 13.3406 8.92763 20.8879 9.4237 -23.5528 TIMING: 3229000 CPU: 8853.8, 0.00258192/step Wall: 8853.8, 0.00258192/step, 1.27016 hours remaining, 207.121094 MB of memory in use. ENERGY: 3229000 580.7221 1842.9086 1735.7307 101.9763 -212592.3104 18461.3633 0.0000 0.0000 34513.3059 -155356.3035 299.3173 -189869.6095 -155263.3816 298.8666 33.3168 65.5397 562709.4101 0.9400 0.8109 PRESSURE: 3230000 132.879 -193.79 -15.1765 -193.791 -112.89 4.51357 -15.176 4.51525 -114.05 GPRESSURE: 3230000 126.377 -111.796 23.0264 -290.173 -31.8757 91.9502 -53.3031 -24.2918 -80.6822 PRESSAVG: 3230000 3.86863 -33.6137 7.5947 -33.6137 -6.58129 2.77831 7.59471 2.77832 14.8403 GPRESSAVG: 3230000 3.63314 -33.7408 7.87445 -34.0648 -6.77913 2.764 7.46263 2.58418 15.0571 TIMING: 3230000 CPU: 8856.37, 0.00256916/step Wall: 8856.37, 0.00256916/step, 1.26317 hours remaining, 207.121094 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: 3230000 593.0939 1790.3794 1711.0976 96.2176 -212603.0917 18269.4672 0.0000 0.0000 34488.5024 -155654.3336 299.1022 -190142.8360 -155564.2865 299.1676 -31.3539 4.6065 560454.6965 4.0426 3.9704 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3230000 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: 3231000 122.082 -16.8447 -56.3862 -16.8448 166.421 54.0196 -56.386 54.0198 -158.323 GPRESSURE: 3231000 126.745 16.8237 -22.1505 -37.5916 221.094 64.7356 -44.7784 22.4482 -114.01 PRESSAVG: 3231000 -7.94571 -18.6848 1.38215 -18.6848 7.88371 -11.1229 1.38212 -11.1229 -8.59474 GPRESSAVG: 3231000 -7.92373 -18.7021 1.46018 -18.5249 7.85017 -11.1468 1.32568 -11.0135 -8.96655 TIMING: 3231000 CPU: 8858.99, 0.00262529/step Wall: 8858.99, 0.00262529/step, 1.29004 hours remaining, 207.121094 MB of memory in use. ENERGY: 3231000 592.5129 1788.4985 1717.6876 92.6814 -212568.6845 18303.4751 0.0000 0.0000 34359.3838 -155714.4451 297.9824 -190073.8289 -155630.4386 298.4387 43.3936 77.9432 560384.8478 -2.8856 -3.0134 PRESSURE: 3232000 -163.581 -106.937 -133.23 -106.937 -258.209 -75.7469 -133.23 -75.7465 -236.339 GPRESSURE: 3232000 -162.075 -101.949 -50.4707 -146.867 -165.793 -21.727 -85.8924 -62.6444 -227.448 PRESSAVG: 3232000 49.0971 -32.6262 -9.67143 -32.6262 -11.8038 -13.5261 -9.67136 -13.5261 -52.6547 GPRESSAVG: 3232000 49.0409 -32.5111 -10.0967 -32.7743 -11.6547 -13.8367 -9.75391 -13.239 -52.5638 TIMING: 3232000 CPU: 8861.56, 0.00257104/step Wall: 8861.56, 0.00257104/step, 1.26267 hours remaining, 207.121094 MB of memory in use. ENERGY: 3232000 625.3983 1770.6792 1745.3724 102.6502 -212407.7756 18158.4113 0.0000 0.0000 34425.6328 -155579.6315 298.5569 -190005.2643 -155487.0986 298.0081 -219.3764 -185.1056 562271.0619 -5.1205 -5.0592 LDB: ============= START OF LOAD BALANCING ============== 8865.59 LDB: ============== END OF LOAD BALANCING =============== 8865.59 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8865.59 LDB: ============= START OF LOAD BALANCING ============== 8865.85 LDB: Largest compute 5832 load 0.023474 is 19.7% of average load 0.119169 LDB: Average compute 0.001357 is 1.1% of average load 0.119169 LDB: TIME 8865.86 LOAD: AVG 0.119169 MAX 0.172653 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.566 MB LDB: TIME 8865.86 LOAD: AVG 0.119169 MAX 0.172653 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: TIME 8865.86 LOAD: AVG 0.119169 MAX 0.172653 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8865.86 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8865.86 PRESSURE: 3233000 164.544 -33.6897 -103.16 -33.688 -17.8134 -60.8432 -103.16 -60.8432 -63.9503 GPRESSURE: 3233000 179.757 -16.1149 -141.911 -17.7001 -2.5386 -30.0915 -149.899 -88.8147 16.3141 PRESSAVG: 3233000 -10.8296 -25.9599 -9.0976 -25.9599 6.99741 14.1335 -9.09759 14.1335 8.85848 GPRESSAVG: 3233000 -10.6759 -26.3284 -8.87241 -26.0965 6.82152 14.7696 -8.99734 13.962 8.86712 TIMING: 3233000 CPU: 8864.16, 0.00259438/step Wall: 8864.16, 0.00259438/step, 1.27341 hours remaining, 208.929688 MB of memory in use. ENERGY: 3233000 625.2726 1778.1992 1752.7316 101.5902 -212917.1878 18598.6267 0.0000 0.0000 34254.2877 -155806.4798 297.0709 -190060.7674 -155710.3744 298.6804 27.5934 64.5110 560703.0714 1.6754 1.6709 PRESSURE: 3234000 -87.9334 -164.518 0.582841 -164.519 68.5227 -81.2189 0.583585 -81.2199 -23.3935 GPRESSURE: 3234000 -43.7358 -189.11 -4.143 -110.988 68.8924 -133.85 -128.285 -117.368 23.707 PRESSAVG: 3234000 0.655444 -16.4522 -19.9032 -16.4521 12.6739 11.5499 -19.9031 11.5499 0.101414 GPRESSAVG: 3234000 0.465623 -16.4075 -20.1849 -16.3343 12.4784 11.4753 -19.8302 11.6391 0.0698593 TIMING: 3234000 CPU: 8866.72, 0.00256571/step Wall: 8866.72, 0.00256571/step, 1.25862 hours remaining, 208.929688 MB of memory in use. ENERGY: 3234000 603.6359 1803.1928 1729.7509 99.9038 -212473.8696 18129.0215 0.0000 0.0000 34310.7205 -155797.6442 297.5604 -190108.3647 -155704.7952 298.0338 -14.2681 16.2878 560240.4045 4.4769 4.3380 PRESSURE: 3235000 -135.366 166.37 -149.39 166.371 78.0044 -73.7036 -149.389 -73.7029 -20.0928 GPRESSURE: 3235000 -82.9757 214.791 -106.774 121.83 87.9452 -86.9526 -172.135 -40.9721 13.7332 PRESSAVG: 3235000 -4.14343 10.3046 -15.2072 10.3046 6.38181 -5.16307 -15.2072 -5.16306 -24.0309 GPRESSAVG: 3235000 -4.03099 10.3158 -15.0433 10.2981 6.13632 -4.80313 -15.4021 -5.306 -23.8424 TIMING: 3235000 CPU: 8869.29, 0.00256877/step Wall: 8869.29, 0.00256877/step, 1.25941 hours remaining, 208.929688 MB of memory in use. ENERGY: 3235000 604.1418 1815.9354 1740.6889 93.6961 -212837.1893 18306.4376 0.0000 0.0000 34591.3958 -155684.8937 299.9945 -190276.2895 -155591.5106 298.2798 -25.8181 6.2342 561145.2416 -7.2642 -7.2457 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3235000 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: 3236000 29.8719 76.5079 124.984 76.5084 -44.1067 9.24125 124.984 9.24152 -127.597 GPRESSURE: 3236000 54.306 110.078 147.991 26.1128 15.0555 -64.3559 198.129 21.623 -113.712 PRESSAVG: 3236000 -31.7716 7.16973 5.49085 7.16979 29.9333 -3.94623 5.49088 -3.94628 3.42034 GPRESSAVG: 3236000 -32.1102 7.45288 5.30351 6.97467 30.2488 -4.15757 5.64641 -3.67777 3.42396 TIMING: 3236000 CPU: 8871.91, 0.00261834/step Wall: 8871.91, 0.00261834/step, 1.28299 hours remaining, 208.929688 MB of memory in use. ENERGY: 3236000 602.7944 1824.4198 1712.8186 109.0294 -212631.4386 18288.1760 0.0000 0.0000 34655.7435 -155438.4569 300.5526 -190094.2005 -155347.9768 298.5106 -47.2772 -14.7837 562171.0988 0.5273 0.5208 LDB: ============= START OF LOAD BALANCING ============== 8875.93 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 8875.93 LDB: =============== DONE WITH MIGRATION ================ 8875.94 LDB: ============= START OF LOAD BALANCING ============== 8876.19 LDB: Largest compute 5832 load 0.021839 is 18.3% of average load 0.119059 LDB: Average compute 0.001355 is 1.1% of average load 0.119059 LDB: TIME 8876.2 LOAD: AVG 0.119059 MAX 0.168802 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.828 MB LDB: TIME 8876.2 LOAD: AVG 0.119059 MAX 0.168802 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: TIME 8876.2 LOAD: AVG 0.119059 MAX 0.168802 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.031 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8876.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8876.2 PRESSURE: 3237000 -229.902 -7.85613 -24.1414 -7.85682 109.938 -6.70648 -24.1409 -6.70662 167.323 GPRESSURE: 3237000 -168.31 -11.856 -50.3481 -7.42562 141.729 -4.92713 37.9169 -78.6196 166.959 PRESSAVG: 3237000 21.1703 -14.6024 6.58654 -14.6024 -31.5672 -6.71743 6.58653 -6.71741 8.32378 GPRESSAVG: 3237000 21.1114 -14.8514 6.95041 -14.3395 -31.4846 -6.54127 6.46412 -6.85586 8.17195 TIMING: 3237000 CPU: 8874.49, 0.00258277/step Wall: 8874.49, 0.00258277/step, 1.26484 hours remaining, 209.511719 MB of memory in use. ENERGY: 3237000 599.9965 1846.5128 1731.6125 102.9669 -212289.5830 18150.0795 0.0000 0.0000 34438.2193 -155420.1955 298.6661 -189858.4148 -155336.6462 299.3022 15.7865 46.7926 560134.4264 -0.6910 -0.7338 PRESSURE: 3238000 17.1196 18.9577 -212.416 18.9568 152.633 -102.4 -212.416 -102.4 -81.184 GPRESSURE: 3238000 -2.65783 52.563 -214.801 -87.4523 202.633 -219.037 -176.908 -105.247 -14.3239 PRESSAVG: 3238000 10.2069 20.4198 10.0232 20.4198 -18.6699 24.2568 10.0232 24.2568 16.1541 GPRESSAVG: 3238000 10.5805 20.3273 9.74204 19.9736 -18.9441 24.2448 10.1714 24.272 15.8869 TIMING: 3238000 CPU: 8877.07, 0.00257631/step Wall: 8877.07, 0.00257631/step, 1.26096 hours remaining, 209.511719 MB of memory in use. ENERGY: 3238000 604.3811 1825.8816 1709.4469 96.7574 -212360.7874 18340.3629 0.0000 0.0000 34286.1722 -155497.7852 297.3475 -189783.9574 -155406.7070 298.7414 29.5229 61.8837 563403.6917 2.5637 2.5077 PRESSURE: 3239000 -124.248 -126.274 82.564 -126.272 -94.4909 0.499263 82.5645 0.500344 71.7104 GPRESSURE: 3239000 -78.4916 -23.3373 145.282 -206.358 -30.7023 -28.954 152.635 35.7589 82.5217 PRESSAVG: 3239000 -2.19524 -0.115566 36.0607 -0.115584 17.3679 13.279 36.0607 13.279 1.51829 GPRESSAVG: 3239000 -2.56064 -0.355244 35.8993 0.640749 17.435 13.1352 35.9757 13.4343 1.93876 TIMING: 3239000 CPU: 8879.65, 0.00257973/step Wall: 8879.65, 0.00257973/step, 1.26192 hours remaining, 209.511719 MB of memory in use. ENERGY: 3239000 589.2582 1790.5362 1726.1982 104.1558 -212398.3299 18175.7390 0.0000 0.0000 34455.6438 -155556.7986 298.8172 -190012.4424 -155464.1323 298.5534 -49.0094 -8.8907 560857.7821 5.5637 5.6044 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 PRESSURE: 3240000 -31.2646 -118.462 -58.4849 -118.463 -173.736 -9.46693 -58.4846 -9.46744 -48.6231 GPRESSURE: 3240000 9.4435 -126.54 -40.4543 -124.157 -93.962 30.1432 -96.6049 15.2164 -66.5454 PRESSAVG: 3240000 -17.212 -13.9737 -24.2418 -13.9737 13.3391 -21.8815 -24.2418 -21.8815 10.5162 GPRESSAVG: 3240000 -17.066 -13.9434 -23.9807 -14.1326 13.2034 -21.8369 -24.1711 -22.0302 10.6582 TIMING: 3240000 CPU: 8882.24, 0.00258976/step Wall: 8882.24, 0.00258976/step, 1.26611 hours remaining, 209.640625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3240000 602.5741 1808.0605 1740.0851 101.8061 -212372.0428 18307.8336 0.0000 0.0000 34422.6080 -155389.0754 298.5307 -189811.6834 -155295.0340 298.7866 -84.5414 -50.3546 562256.2157 2.2144 2.2652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3240000 LDB: ============= START OF LOAD BALANCING ============== 8886.27 LDB: ============== END OF LOAD BALANCING =============== 8886.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8886.27 LDB: ============= START OF LOAD BALANCING ============== 8886.53 LDB: Largest compute 5832 load 0.023342 is 19.6% of average load 0.119063 LDB: Average compute 0.001352 is 1.1% of average load 0.119063 LDB: TIME 8886.53 LOAD: AVG 0.119063 MAX 0.169404 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.578 MB LDB: TIME 8886.53 LOAD: AVG 0.119063 MAX 0.169404 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: TIME 8886.53 LOAD: AVG 0.119063 MAX 0.169404 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8886.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8886.54 PRESSURE: 3241000 40.0494 -186.606 -19.5998 -186.607 -7.9544 -224.328 -19.6003 -224.328 -92.1711 GPRESSURE: 3241000 23.3435 -130.323 -16.128 -204.521 40.2774 -191.005 -5.12208 -189.911 -18.6392 PRESSAVG: 3241000 30.2235 -5.31596 0.474367 -5.31592 -17.0728 8.50872 0.474378 8.50867 10.1745 GPRESSAVG: 3241000 29.6961 -5.09694 0.375631 -5.07839 -16.7179 8.2791 0.490788 8.34747 10.2009 TIMING: 3241000 CPU: 8884.82, 0.00258435/step Wall: 8884.82, 0.00258435/step, 1.26274 hours remaining, 207.839844 MB of memory in use. ENERGY: 3241000 611.2757 1773.0872 1702.8837 99.2568 -212428.6594 18309.2876 0.0000 0.0000 34602.6937 -155330.1747 300.0925 -189932.8684 -155236.0859 298.4647 -20.0254 14.9939 560774.4522 7.7751 7.7264 PRESSURE: 3242000 48.6829 137.713 104.844 137.713 -79.1647 226.288 104.844 226.288 -7.71193 GPRESSURE: 3242000 33.8605 115.732 33.8282 104.702 -34.5937 215.641 72.9104 192.505 66.2004 PRESSAVG: 3242000 -32.3613 -6.20931 9.18232 -6.20932 -21.5931 51.6355 9.18229 51.6355 46.896 GPRESSAVG: 3242000 -32.191 -6.00943 9.17963 -6.48478 -21.8035 51.3498 8.81378 51.8377 46.7596 TIMING: 3242000 CPU: 8887.4, 0.0025743/step Wall: 8887.4, 0.0025743/step, 1.25712 hours remaining, 207.839844 MB of memory in use. ENERGY: 3242000 615.9667 1760.6984 1735.7981 106.1752 -212410.8600 18341.8172 0.0000 0.0000 34671.2941 -155179.1104 300.6874 -189850.4044 -155073.9554 299.0207 -12.7312 21.8224 564038.7852 -2.3528 -2.4116 PRESSURE: 3243000 196.01 6.58698 70.8834 6.58811 -6.20412 -74.6917 70.8829 -74.6937 -27.2522 GPRESSURE: 3243000 247.156 39.1331 58.0849 20.7087 -4.15572 -89.272 61.1172 7.98378 19.2511 PRESSAVG: 3243000 50.8362 -16.686 18.8255 -16.686 -60.7317 -8.61081 18.8255 -8.61078 10.2044 GPRESSAVG: 3243000 50.3432 -17.1715 18.957 -16.0842 -60.4908 -8.69427 18.686 -8.35773 10.2187 TIMING: 3243000 CPU: 8889.97, 0.00256949/step Wall: 8889.97, 0.00256949/step, 1.25405 hours remaining, 207.839844 MB of memory in use. ENERGY: 3243000 584.3871 1726.9300 1719.5849 106.9148 -212255.8423 18382.4138 0.0000 0.0000 34507.0644 -155228.5474 299.2632 -189735.6118 -155141.5708 299.6270 54.1847 87.4173 563444.0282 0.1030 0.0237 PRESSURE: 3244000 -321.281 19.1729 56.0547 19.1728 -117.723 -32.9466 56.0544 -32.9472 -2.31055 GPRESSURE: 3244000 -310.095 10.304 68.6701 42.3857 -77.286 12.1137 53.0376 -6.11004 48.0994 PRESSAVG: 3244000 -5.01148 10.9763 12.2164 10.9763 32.7074 14.3276 12.2164 14.3277 3.19975 GPRESSAVG: 3244000 -4.5589 11.1269 12.5806 10.3706 32.2479 14.8648 12.0536 14.1344 3.18594 TIMING: 3244000 CPU: 8892.54, 0.00257083/step Wall: 8892.54, 0.00257083/step, 1.25399 hours remaining, 207.839844 MB of memory in use. ENERGY: 3244000 561.6929 1780.9250 1710.2124 83.4505 -212317.1698 18055.6024 0.0000 0.0000 34659.5958 -155465.6908 300.5860 -190125.2866 -155374.2393 299.3807 -147.1048 -113.0940 561478.1443 10.2985 10.2916 LDB: ============= START OF LOAD BALANCING ============== 8896.56 LDB: ============== END OF LOAD BALANCING =============== 8896.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8896.56 LDB: ============= START OF LOAD BALANCING ============== 8896.82 LDB: Largest compute 5832 load 0.022769 is 19.1% of average load 0.119019 LDB: Average compute 0.001357 is 1.1% of average load 0.119019 LDB: TIME 8896.82 LOAD: AVG 0.119019 MAX 0.171237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.324 MB LDB: TIME 8896.82 LOAD: AVG 0.119019 MAX 0.171237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: TIME 8896.82 LOAD: AVG 0.119019 MAX 0.171237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: ============== END OF LOAD BALANCING =============== 8896.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8896.83 PRESSURE: 3245000 -129.479 167.202 -59.0165 167.203 71.5814 24.6013 -59.017 24.6033 25.1984 GPRESSURE: 3245000 -85.784 180.244 -1.19897 128.605 125.188 104.758 -79.4375 69.3223 20.1052 PRESSAVG: 3245000 13.512 10.0764 2.72253 10.0764 16.7167 -4.88559 2.72251 -4.88563 -23.892 GPRESSAVG: 3245000 13.3937 10.1738 1.94881 9.93691 16.9087 -5.07145 3.44179 -4.87006 -23.9387 TIMING: 3245000 CPU: 8895.12, 0.00258159/step Wall: 8895.12, 0.00258159/step, 1.25852 hours remaining, 209.132812 MB of memory in use. ENERGY: 3245000 593.1564 1780.8985 1708.2439 92.1801 -212519.0014 18341.0927 0.0000 0.0000 34479.8285 -155523.6012 299.0270 -190003.4298 -155422.8690 298.5753 -10.8997 19.8363 561587.8446 2.1122 2.1212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3245000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3245000 WRITING COORDINATES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3245000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3246000 -141.394 24.73 10.6834 24.7299 -27.888 56.9091 10.6832 56.9096 -204.754 GPRESSURE: 3246000 -145.582 70.1682 72.1999 -24.8753 -6.19411 115.252 -21.2828 52.628 -128.655 PRESSAVG: 3246000 15.6168 28.9468 -14.0989 28.9468 12.5654 -8.91616 -14.099 -8.91616 -24.328 GPRESSAVG: 3246000 15.4408 28.9742 -13.9634 29.0239 12.5374 -9.00217 -14.3596 -8.96582 -23.9978 TIMING: 3246000 CPU: 8897.74, 0.00261692/step Wall: 8897.74, 0.00261692/step, 1.27502 hours remaining, 209.332031 MB of memory in use. ENERGY: 3246000 618.2724 1830.3863 1711.7157 96.3862 -212321.8575 18205.2146 0.0000 0.0000 34504.0640 -155355.8182 299.2371 -189859.8823 -155266.1418 299.0423 -124.6787 -93.4769 563277.4680 1.2847 1.3268 PRESSURE: 3247000 61.8498 228.857 -68.2484 228.858 -17.8287 171.108 -68.2473 171.108 88.3529 GPRESSURE: 3247000 114.34 197.907 -73.3632 269.54 -14.5116 121.799 -91.5678 29.4912 138.202 PRESSAVG: 3247000 -9.36916 -22.5409 -17.8029 -22.5408 -16.8563 2.93525 -17.8029 2.93525 35.6295 GPRESSAVG: 3247000 -9.25377 -22.6558 -17.7655 -22.3999 -16.7796 2.65818 -17.5347 2.81608 35.5445 TIMING: 3247000 CPU: 8900.31, 0.00257067/step Wall: 8900.31, 0.00257067/step, 1.25177 hours remaining, 209.332031 MB of memory in use. ENERGY: 3247000 626.3765 1799.1938 1674.2442 99.2381 -212452.5090 18292.2665 0.0000 0.0000 34752.6992 -155208.4908 301.3934 -189961.1899 -155109.6159 299.4380 44.1246 79.3435 561739.7639 3.1347 3.1704 PRESSURE: 3248000 246.699 -172.453 66.3452 -172.454 120.563 74.7034 66.3459 74.7046 -18.3109 GPRESSURE: 3248000 234.537 -161.826 69.0141 -102.612 150.691 38.0934 116.36 58.4291 58.9876 PRESSAVG: 3248000 18.3133 5.44585 -6.31987 5.44588 21.9373 -1.34854 -6.31987 -1.34856 -20.9681 GPRESSAVG: 3248000 18.4823 5.18448 -6.3344 6.05083 22.1077 -1.32881 -6.32448 -1.05276 -21.1873 TIMING: 3248000 CPU: 8902.88, 0.00257031/step Wall: 8902.88, 0.00257031/step, 1.25088 hours remaining, 209.332031 MB of memory in use. ENERGY: 3248000 610.2667 1738.5591 1711.9631 111.6085 -212690.8779 18439.2410 0.0000 0.0000 34695.3305 -155383.9091 300.8959 -190079.2396 -155284.8169 299.7689 116.3173 148.0720 560566.7822 6.4275 6.4676 LDB: ============= START OF LOAD BALANCING ============== 8906.91 LDB: ============== END OF LOAD BALANCING =============== 8906.91 LDB: =============== DONE WITH MIGRATION ================ 8906.91 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 8907.17 LDB: Largest compute 5832 load 0.023016 is 19.3% of average load 0.119019 LDB: Average compute 0.001350 is 1.1% of average load 0.119019 LDB: TIME 8907.17 LOAD: AVG 0.119019 MAX 0.172356 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209 MB LDB: TIME 8907.17 LOAD: AVG 0.119019 MAX 0.172356 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: TIME 8907.17 LOAD: AVG 0.119019 MAX 0.172356 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: ============== END OF LOAD BALANCING =============== 8907.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8907.18 PRESSURE: 3249000 243.343 -7.7064 96.8579 -7.70623 80.1913 -62.4282 96.8584 -62.4275 -162.609 GPRESSURE: 3249000 276.619 60.2039 40.0144 -88.4563 129.61 -58.3971 88.5967 -80.0271 -154.636 PRESSAVG: 3249000 -3.19125 29.6309 18.034 29.6309 2.30647 37.2112 18.034 37.2112 -13.7342 GPRESSAVG: 3249000 -3.15321 29.6358 18.1284 29.0611 2.36776 37.1973 18.1884 37.3308 -13.6698 TIMING: 3249000 CPU: 8905.46, 0.00258416/step Wall: 8905.46, 0.00258416/step, 1.25691 hours remaining, 209.644531 MB of memory in use. ENERGY: 3249000 598.2530 1755.4184 1711.4322 114.1095 -212589.0730 18455.0629 0.0000 0.0000 34521.4854 -155433.3116 299.3882 -189954.7970 -155340.4417 299.2476 53.6417 83.8640 560522.3901 -4.8730 -4.8184 PRESSURE: 3250000 -467.592 5.94807 85.8728 5.94817 -34.6395 67.5193 85.8717 67.5196 30.8165 GPRESSURE: 3250000 -432.004 -16.8181 54.6893 17.6131 -0.253335 97.5926 124.756 74.0847 55.9291 PRESSAVG: 3250000 -20.3646 21.4475 -5.38973 21.4475 13.6316 -3.8285 -5.38972 -3.82852 3.12992 GPRESSAVG: 3250000 -20.236 21.6306 -5.40239 21.311 13.5157 -3.80911 -4.96454 -4.13893 2.86555 TIMING: 3250000 CPU: 8908.03, 0.00257066/step Wall: 8908.03, 0.00257066/step, 1.24963 hours remaining, 209.847656 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: 3250000 595.2612 1759.3729 1710.2674 117.2966 -212489.4433 18173.4916 0.0000 0.0000 34471.4710 -155662.2825 298.9545 -190133.7536 -155566.4885 298.8083 -157.1382 -125.4428 560885.2125 -1.2010 -1.2849 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3250000 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: 3251000 -198.295 61.2442 58.5648 61.2443 -37.2123 35.607 58.5664 35.6065 94.5614 GPRESSURE: 3251000 -206.933 83.9301 53.5257 -55.0944 41.5861 -18.6214 20.1948 27.8021 118.393 PRESSAVG: 3251000 -8.135 31.6906 -31.3356 31.6906 -1.99137 24.9981 -31.3357 24.9981 16.7544 GPRESSAVG: 3251000 -7.98199 32.0776 -31.0705 31.635 -2.13331 24.5436 -31.3334 25.6403 16.9636 TIMING: 3251000 CPU: 8910.63, 0.00259975/step Wall: 8910.63, 0.00259975/step, 1.26305 hours remaining, 209.847656 MB of memory in use. ENERGY: 3251000 621.6769 1801.1897 1735.8095 109.2520 -212100.5511 17952.6161 0.0000 0.0000 34337.7804 -155542.2265 297.7950 -189880.0070 -155455.2589 298.3421 -46.9819 -15.6513 559808.6131 2.2093 2.2828 PRESSURE: 3252000 -132.21 14.2445 -33.0145 14.2454 -135.705 12.5728 -33.0157 12.5727 -63.6526 GPRESSURE: 3252000 -82.7988 -90.5884 -18.5018 108.879 -145.493 -6.36843 -110.67 -31.9728 -1.38404 PRESSAVG: 3252000 -10.7793 -3.76004 11.5726 -3.76001 -2.35164 10.3013 11.5726 10.3014 32.8248 GPRESSAVG: 3252000 -11.0395 -3.87759 11.1989 -3.61442 -2.49201 10.4505 11.5273 10.3849 33.225 TIMING: 3252000 CPU: 8913.2, 0.00256761/step Wall: 8913.2, 0.00256761/step, 1.24671 hours remaining, 209.847656 MB of memory in use. ENERGY: 3252000 617.1478 1797.4077 1726.8971 90.1721 -212340.6089 18125.4812 0.0000 0.0000 34414.1289 -155569.3740 298.4572 -189983.5030 -155478.8663 299.0021 -110.5225 -76.5586 562246.6596 6.5646 6.5645 LDB: ============= START OF LOAD BALANCING ============== 8917.23 LDB: ============== END OF LOAD BALANCING =============== 8917.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8917.23 LDB: ============= START OF LOAD BALANCING ============== 8917.49 LDB: Largest compute 5832 load 0.022790 is 19.1% of average load 0.119036 LDB: Average compute 0.001339 is 1.1% of average load 0.119036 LDB: TIME 8917.49 LOAD: AVG 0.119036 MAX 0.170989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.742 MB LDB: TIME 8917.49 LOAD: AVG 0.119036 MAX 0.170989 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: TIME 8917.49 LOAD: AVG 0.119036 MAX 0.170989 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.82 MB LDB: ============== END OF LOAD BALANCING =============== 8917.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8917.5 PRESSURE: 3253000 -139.48 -13.6018 -1.26729 -13.6029 -164.901 -40.1827 -1.26769 -40.1827 34.819 GPRESSURE: 3253000 -63.4294 -17.6452 -67.8928 16.2556 -81.0983 -85.2131 -0.795685 -9.42214 -19.5976 PRESSAVG: 3253000 -47.1423 21.0549 20.6264 21.0549 7.73481 -19.8949 20.6263 -19.8949 17.5613 GPRESSAVG: 3253000 -47.1457 21.6162 21.074 20.7374 7.94195 -19.6107 20.7097 -20.1635 17.5245 TIMING: 3253000 CPU: 8915.79, 0.00258711/step Wall: 8915.79, 0.00258711/step, 1.25547 hours remaining, 208.621094 MB of memory in use. ENERGY: 3253000 674.0036 1766.2683 1753.3748 102.7729 -212094.6811 18218.2626 0.0000 0.0000 34373.8430 -155206.1558 298.1078 -189579.9989 -155104.6211 299.2597 -89.8541 -54.7085 563381.4437 -7.2820 -7.2264 PRESSURE: 3254000 -209.647 189.668 -16.6086 189.669 -182.697 -127.004 -16.6087 -127.002 -108.025 GPRESSURE: 3254000 -163.023 156.776 -50.2813 205.281 -129.857 -85.1177 -25.0324 -90.517 -107.565 PRESSAVG: 3254000 -16.5813 6.72733 6.17754 6.72731 10.5807 35.494 6.17756 35.4941 21.8056 GPRESSAVG: 3254000 -16.3456 6.66543 5.85894 6.99138 10.5141 35.5468 6.41909 35.9105 21.7216 TIMING: 3254000 CPU: 8918.37, 0.00258187/step Wall: 8918.37, 0.00258187/step, 1.25221 hours remaining, 208.621094 MB of memory in use. ENERGY: 3254000 603.5432 1787.5170 1725.3611 96.0397 -211878.4940 18137.3608 0.0000 0.0000 34550.0008 -154978.6714 299.6355 -189528.6722 -154886.5304 299.8762 -166.7895 -133.4819 563524.5911 5.2683 5.2967 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 62.5564 39.5343 21.6745 39.535 -159.753 138.714 21.6748 138.713 -35.7739 GPRESSURE: 3255000 132.477 0.259385 10.3332 84.2026 -94.4579 76.286 0.563014 172.954 -75.8465 PRESSAVG: 3255000 1.11701 38.4093 24.7006 38.4093 -6.62822 4.84403 24.7006 4.84406 8.70062 GPRESSAVG: 3255000 1.00406 37.9404 24.7553 38.29 -6.68622 4.79452 24.93 4.32984 8.7887 TIMING: 3255000 CPU: 8920.96, 0.00259128/step Wall: 8920.96, 0.00259128/step, 1.25605 hours remaining, 208.621094 MB of memory in use. ENERGY: 3255000 624.3305 1764.6323 1697.0026 92.4580 -212488.9255 18443.9895 0.0000 0.0000 34622.1458 -155244.3668 300.2612 -189866.5126 -155151.4527 299.8640 -44.3234 -12.6090 561159.6618 1.0631 1.0355 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3255000 PRESSURE: 3256000 34.1424 -71.3623 -79.9 -71.3627 90.5502 19.9401 -79.9001 19.941 271.322 GPRESSURE: 3256000 71.6284 -95.6905 -41.9249 -6.48766 153.971 114.872 -70.2708 -56.8436 274.13 PRESSAVG: 3256000 28.8866 -4.67085 -0.229403 -4.67088 -10.4826 -10.818 -0.229448 -10.818 -6.29665 GPRESSAVG: 3256000 28.4881 -4.58269 0.289511 -4.70527 -10.3339 -11.0075 -0.417511 -10.7297 -5.97091 TIMING: 3256000 CPU: 8923.52, 0.00256225/step Wall: 8923.52, 0.00256225/step, 1.24127 hours remaining, 208.621094 MB of memory in use. ENERGY: 3256000 597.7480 1829.0720 1732.6057 96.7032 -212473.9465 18233.2798 0.0000 0.0000 34964.1815 -155020.3563 303.2275 -189984.5378 -154929.5348 300.0065 132.0049 166.5763 560620.0881 4.0358 4.0611 LDB: ============= START OF LOAD BALANCING ============== 8927.55 LDB: ============== END OF LOAD BALANCING =============== 8927.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8927.55 LDB: ============= START OF LOAD BALANCING ============== 8927.81 LDB: Largest compute 5832 load 0.020742 is 17.4% of average load 0.119132 LDB: Average compute 0.001342 is 1.1% of average load 0.119132 LDB: TIME 8927.81 LOAD: AVG 0.119132 MAX 0.173368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 8927.81 LOAD: AVG 0.119132 MAX 0.173368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: TIME 8927.81 LOAD: AVG 0.119132 MAX 0.173368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8927.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8927.82 PRESSURE: 3257000 -69.212 129.8 80.7825 129.801 -133.388 -110.502 80.7828 -110.502 50.6735 GPRESSURE: 3257000 -34.5477 110.655 145.36 153.638 -97.2548 -139.134 40.639 -94.3796 71.6287 PRESSAVG: 3257000 10.3957 17.4568 27.1579 17.4568 -14.1312 -1.59305 27.1579 -1.59301 -0.782107 GPRESSAVG: 3257000 10.4876 17.427 26.5369 17.3387 -14.2372 -1.70986 27.3666 -1.67323 -0.911606 TIMING: 3257000 CPU: 8926.1, 0.00257654/step Wall: 8926.1, 0.00257654/step, 1.24747 hours remaining, 209.644531 MB of memory in use. ENERGY: 3257000 602.0098 1753.1442 1719.1530 112.6197 -212081.4224 18152.2713 0.0000 0.0000 34424.5574 -155317.6671 298.5476 -189742.2245 -155219.5512 299.9228 -50.6422 -20.0579 562142.8445 -1.5059 -1.5537 PRESSURE: 3258000 19.9476 -119.501 -8.422 -119.501 9.68846 86.0492 -8.42174 86.0491 161.764 GPRESSURE: 3258000 9.90467 -144.423 39.1216 -37.3516 68.3315 74.7058 3.94286 183.051 214.511 PRESSAVG: 3258000 -11.5281 -3.02322 6.07525 -3.02321 -32.2373 -9.17624 6.07525 -9.17627 50.846 GPRESSAVG: 3258000 -11.5719 -2.67827 6.35141 -3.05126 -32.3419 -9.14657 6.40373 -9.2302 50.8942 TIMING: 3258000 CPU: 8928.67, 0.00257084/step Wall: 8928.67, 0.00257084/step, 1.244 hours remaining, 209.714844 MB of memory in use. ENERGY: 3258000 591.6986 1822.3188 1719.8560 111.5195 -211971.9700 18198.2797 0.0000 0.0000 34593.0164 -154935.2810 300.0086 -189528.2974 -154843.2077 299.9236 63.8000 97.5823 561969.2424 2.3602 2.3268 PRESSURE: 3259000 -133.98 -45.1907 -37.8414 -45.1906 115.575 21.9794 -37.8411 21.9788 104.902 GPRESSURE: 3259000 -84.6651 -81.2524 -71.0278 -23.0977 132.958 39.4965 -26.8988 10.0546 136.851 PRESSAVG: 3259000 -15.4596 20.3161 -34.5661 20.3162 4.16651 -11.2186 -34.5661 -11.2186 0.969418 GPRESSAVG: 3259000 -15.3102 19.7198 -34.231 20.4939 4.10686 -10.7031 -34.945 -11.5292 1.05447 TIMING: 3259000 CPU: 8931.24, 0.00256973/step Wall: 8931.24, 0.00256973/step, 1.24275 hours remaining, 209.714844 MB of memory in use. ENERGY: 3259000 580.8926 1760.8066 1699.1555 92.2628 -211554.0316 18024.9556 0.0000 0.0000 34437.8014 -154958.1572 298.6625 -189395.9586 -154869.6567 300.4201 28.8323 61.7146 562249.4806 -3.4412 -3.3830 PRESSURE: 3260000 -101.954 -155.905 -29.3267 -155.904 -43.0609 -192.418 -29.326 -192.419 -83.2472 GPRESSURE: 3260000 -24.4767 -84.3205 -46.5196 -167.133 -64.5172 -130.62 -36.1801 -206.551 -35.2056 PRESSAVG: 3260000 4.94387 -5.27599 -27.7541 -5.27597 -9.28547 10.0806 -27.7541 10.0806 15.753 GPRESSAVG: 3260000 4.84661 -4.68015 -27.8769 -5.33314 -9.43819 9.88852 -27.9846 10.2777 15.9023 TIMING: 3260000 CPU: 8933.82, 0.00257617/step Wall: 8933.82, 0.00257617/step, 1.24515 hours remaining, 209.714844 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: 3260000 633.5845 1764.7875 1736.4230 108.7072 -211822.1703 18074.2867 0.0000 0.0000 34620.2055 -154884.1758 300.2444 -189504.3814 -154788.5985 299.9490 -76.0873 -41.3998 561693.5003 3.8038 3.7702 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 ============== 8937.91 LDB: ============== END OF LOAD BALANCING =============== 8937.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8937.91 LDB: ============= START OF LOAD BALANCING ============== 8938.16 LDB: Largest compute 5832 load 0.019823 is 16.7% of average load 0.119043 LDB: Average compute 0.001344 is 1.1% of average load 0.119043 LDB: TIME 8938.17 LOAD: AVG 0.119043 MAX 0.173128 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 8938.17 LOAD: AVG 0.119043 MAX 0.173128 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 8938.17 LOAD: AVG 0.119043 MAX 0.173128 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8938.17 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8938.17 PRESSURE: 3261000 -215.747 127.583 43.2683 127.584 -254.86 -115.927 43.2692 -115.928 188.736 GPRESSURE: 3261000 -189.448 94.7184 -10.4125 99.6224 -246.284 -140.287 65.2962 -6.26765 256.725 PRESSAVG: 3261000 -15.3465 -25.9015 22.6919 -25.9015 11.1874 -10.7296 22.6919 -10.7296 25.1869 GPRESSAVG: 3261000 -15.7124 -26.4959 23.1205 -25.6379 11.2192 -10.5885 22.7364 -11.2759 25.3359 TIMING: 3261000 CPU: 8936.46, 0.00264669/step Wall: 8936.46, 0.00264669/step, 1.2785 hours remaining, 207.851562 MB of memory in use. ENERGY: 3261000 601.0186 1811.9462 1724.7628 103.4851 -211970.8193 18110.7315 0.0000 0.0000 34623.4256 -154995.4495 300.2723 -189618.8751 -154901.5003 300.1373 -93.9571 -59.6689 562711.1951 7.0093 6.9476 PRESSURE: 3262000 -414.749 47.7978 -82.1456 47.7976 -311.881 -39.8757 -82.1453 -39.8766 -226.244 GPRESSURE: 3262000 -343.177 6.03843 -58.7143 152.169 -321.761 -9.37595 -25.9352 -35.6827 -184.483 PRESSAVG: 3262000 -25.4238 -9.84653 -17.0844 -9.84647 7.88991 -15.2814 -17.0844 -15.2814 0.637391 GPRESSAVG: 3262000 -24.934 -9.60831 -17.0143 -9.70922 7.9984 -15.7085 -16.7918 -14.7817 0.236749 TIMING: 3262000 CPU: 8939.04, 0.00257968/step Wall: 8939.04, 0.00257968/step, 1.24541 hours remaining, 208.050781 MB of memory in use. ENERGY: 3262000 611.1971 1843.7993 1715.8721 98.9868 -211621.7858 17774.5292 0.0000 0.0000 34445.9740 -155131.4273 298.7333 -189577.4013 -155030.7099 300.3427 -317.6247 -283.1404 563212.1411 -5.6322 -5.5663 PRESSURE: 3263000 180.654 -142.611 -7.95378 -142.612 49.1707 148.974 -7.9537 148.973 -143.894 GPRESSURE: 3263000 201.038 -85.6188 20.2914 -168.45 83.0936 138.269 -11.8866 148.628 -100.087 PRESSAVG: 3263000 9.00093 11.0479 -7.42945 11.0479 -22.7807 -25.0975 -7.42947 -25.0975 13.5242 GPRESSAVG: 3263000 8.6482 11.1197 -7.88769 11.0706 -22.565 -24.3394 -7.35532 -25.4141 13.4878 TIMING: 3263000 CPU: 8941.62, 0.00257439/step Wall: 8941.62, 0.00257439/step, 1.24214 hours remaining, 208.050781 MB of memory in use. ENERGY: 3263000 612.8822 1781.0200 1712.0380 95.2905 -212524.4076 18296.1387 0.0000 0.0000 34569.2103 -155457.8280 299.8021 -190027.0383 -155369.2703 299.0218 28.6438 61.3483 561796.0714 -0.0852 -0.1430 PRESSURE: 3264000 -61.4183 -22.1355 -27.0087 -22.1338 -25.2171 78.105 -27.0094 78.1034 -43.3342 GPRESSURE: 3264000 -13.3144 -38.163 -23.9285 10.9252 -0.971401 69.8725 -112.844 131.907 -26.9056 PRESSAVG: 3264000 23.3703 4.15562 -6.8589 4.15566 -0.712962 26.0457 -6.85891 26.0457 -29.7013 GPRESSAVG: 3264000 23.4062 4.24873 -6.83836 4.20569 -0.906148 26.2545 -6.90701 25.9872 -29.5366 TIMING: 3264000 CPU: 8944.19, 0.00257571/step Wall: 8944.19, 0.00257571/step, 1.24206 hours remaining, 208.050781 MB of memory in use. ENERGY: 3264000 603.8555 1729.5780 1697.8491 100.5345 -212218.3676 18080.3131 0.0000 0.0000 34381.4621 -155624.7752 298.1739 -190006.2373 -155534.5454 298.8216 -43.3232 -13.7304 560572.9511 -2.3480 -2.3455 LDB: ============= START OF LOAD BALANCING ============== 8948.22 LDB: ============== END OF LOAD BALANCING =============== 8948.22 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8948.22 LDB: ============= START OF LOAD BALANCING ============== 8948.48 LDB: Largest compute 5832 load 0.023377 is 19.6% of average load 0.119079 LDB: Average compute 0.001346 is 1.1% of average load 0.119079 LDB: TIME 8948.48 LOAD: AVG 0.119079 MAX 0.173104 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 8948.48 LOAD: AVG 0.119079 MAX 0.173104 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: TIME 8948.48 LOAD: AVG 0.119079 MAX 0.173104 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8948.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8948.49 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: 3265000 -142.804 1.20862 114.913 1.20756 -19.4793 -1.40235 114.913 -1.40321 69.9978 GPRESSURE: 3265000 -72.5046 46.4318 -10.2501 18.5157 8.56529 11.6532 261.261 -59.4214 79.3439 PRESSAVG: 3265000 10.1945 21.2396 -4.32997 21.2395 -13.3435 -31.3833 -4.32994 -31.3834 -5.77098 GPRESSAVG: 3265000 10.1958 21.36 -4.35023 20.9638 -13.3459 -31.7495 -4.13695 -31.5163 -5.64037 TIMING: 3265000 CPU: 8946.81, 0.00262024/step Wall: 8946.81, 0.00262024/step, 1.26281 hours remaining, 210.214844 MB of memory in use. ENERGY: 3265000 576.1081 1740.4461 1719.3825 101.7282 -212415.1309 18167.3240 0.0000 0.0000 34449.5913 -155660.5507 298.7647 -190110.1420 -155569.1481 298.7078 -30.7620 5.1348 562066.9955 -2.9733 -2.9302 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3265000 PRESSURE: 3266000 182.971 47.2053 5.83056 47.2054 146.466 156.255 5.83044 156.255 -119.477 GPRESSURE: 3266000 179.979 25.4814 81.7233 38.805 209.606 132.184 -12.482 168.774 -83.7323 PRESSAVG: 3266000 1.45419 -0.742369 21.0995 -0.742349 -14.3589 -5.95973 21.0995 -5.95971 28.2384 GPRESSAVG: 3266000 1.54496 -0.686284 21.2148 -1.186 -14.3693 -5.79024 20.9024 -5.94803 28.1912 TIMING: 3266000 CPU: 8949.39, 0.00257542/step Wall: 8949.39, 0.00257542/step, 1.24049 hours remaining, 210.214844 MB of memory in use. ENERGY: 3266000 587.7268 1765.6562 1752.7129 112.3947 -212612.7076 18344.3241 0.0000 0.0000 34426.4197 -155623.4731 298.5638 -190049.8928 -155525.7423 298.1663 69.9864 101.9509 560877.4576 5.1112 5.1223 PRESSURE: 3267000 -4.917 -58.4419 72.6532 -58.4438 68.7108 -141.295 72.6535 -141.295 91.326 GPRESSURE: 3267000 72.4675 -59.6874 33.932 -17.8829 57.2687 -143.944 91.6194 -168.449 125.336 PRESSAVG: 3267000 -34.096 -26.5555 14.0027 -26.5555 0.253032 -9.2368 14.0027 -9.23679 35.5316 GPRESSAVG: 3267000 -33.9858 -26.3272 13.8454 -25.8548 0.158523 -9.31225 14.3103 -9.03587 35.4037 TIMING: 3267000 CPU: 8951.96, 0.00257587/step Wall: 8951.96, 0.00257587/step, 1.24 hours remaining, 210.214844 MB of memory in use. ENERGY: 3267000 618.0762 1764.0007 1719.6292 96.6578 -212366.6181 18200.4208 0.0000 0.0000 34440.5271 -155527.3064 298.6861 -189967.8335 -155438.0933 298.9757 51.7066 85.0240 559839.2285 0.5629 0.5255 PRESSURE: 3268000 70.7498 98.0961 68.8816 98.0952 -33.0621 -35.7004 68.8822 -35.702 -176.683 GPRESSURE: 3268000 51.9605 114.603 87.9651 88.2016 16.5798 12.0578 -8.78526 -39.0388 -104.115 PRESSAVG: 3268000 -13.1591 -8.73511 -1.90981 -8.73509 2.0975 29.6473 -1.90978 29.6472 17.0544 GPRESSAVG: 3268000 -13.0149 -9.21837 -1.79872 -8.76734 2.2711 29.5352 -2.29988 30.0115 16.8883 TIMING: 3268000 CPU: 8954.54, 0.00257395/step Wall: 8954.54, 0.00257395/step, 1.23836 hours remaining, 210.214844 MB of memory in use. ENERGY: 3268000 547.4779 1824.3409 1723.6106 100.9647 -212047.2731 18117.2896 0.0000 0.0000 34486.6466 -155246.9429 299.0861 -189733.5894 -155157.5485 299.8758 -46.3319 -11.8584 562226.7801 1.9976 2.0482 LDB: ============= START OF LOAD BALANCING ============== 8958.57 LDB: ============== END OF LOAD BALANCING =============== 8958.57 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8958.57 LDB: ============= START OF LOAD BALANCING ============== 8958.83 LDB: Largest compute 5785 load 0.022073 is 18.5% of average load 0.119167 LDB: Average compute 0.001349 is 1.1% of average load 0.119167 LDB: TIME 8958.83 LOAD: AVG 0.119167 MAX 0.172918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 8958.83 LOAD: AVG 0.119167 MAX 0.172918 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: TIME 8958.83 LOAD: AVG 0.119167 MAX 0.172918 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 8958.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8958.84 PRESSURE: 3269000 -113.708 -183.929 -62.7924 -183.929 -61.3029 -27.3625 -62.7927 -27.3613 -14.8203 GPRESSURE: 3269000 -105.769 -210.441 -14.4421 -173.205 22.7787 33.5869 -48.4727 -119.631 -17.4302 PRESSAVG: 3269000 14.1689 -40.082 4.98783 -40.082 6.05242 13.159 4.98781 13.159 -32.536 GPRESSAVG: 3269000 14.3068 -40.1023 4.68767 -40.3022 6.02413 13.9156 5.1323 12.5884 -32.372 TIMING: 3269000 CPU: 8957.12, 0.00258661/step Wall: 8957.12, 0.0025866/step, 1.24373 hours remaining, 208.363281 MB of memory in use. ENERGY: 3269000 599.9098 1814.1371 1732.9050 96.8447 -212332.0501 18177.8002 0.0000 0.0000 34657.1037 -155253.3496 300.5644 -189910.4533 -155163.5653 299.1893 -63.2771 -33.4735 562305.4768 -4.1049 -4.0137 PRESSURE: 3270000 -352.589 143.959 -135.273 143.96 -3.17257 131.921 -135.274 131.92 24.7408 GPRESSURE: 3270000 -336.945 210.032 -103.289 157.702 71.413 116.595 -131.764 121.773 29.7411 PRESSAVG: 3270000 12.4611 1.45351 8.52057 1.45353 -22.4738 11.7471 8.52058 11.7471 1.78182 GPRESSAVG: 3270000 12.4583 1.46297 8.85374 1.47697 -22.6581 11.3887 8.3354 12.2481 1.80423 TIMING: 3270000 CPU: 8959.7, 0.00257301/step Wall: 8959.7, 0.00257301/step, 1.23647 hours remaining, 208.566406 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: 3270000 562.3204 1836.7332 1736.0767 94.9306 -211983.0873 17885.0566 0.0000 0.0000 34457.6761 -155410.2938 298.8348 -189867.9699 -155315.9995 299.7000 -110.3402 -78.5971 561688.9266 -2.7436 -2.7985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3270000 WRITING VELOCITIES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3270000 WRITING COORDINATES TO RESTART FILE AT STEP 3270000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3271000 -389.531 -63.8737 14.4771 -63.8723 -245.984 62.8694 14.4772 62.8696 -287.261 GPRESSURE: 3271000 -410.643 -60.1353 74.4439 -23.9434 -191.687 49.9173 -21.8332 28.0416 -233.827 PRESSAVG: 3271000 -20.7272 10.4948 -22.0085 10.4948 -3.12547 -33.4768 -22.0085 -33.4768 13.4672 GPRESSAVG: 3271000 -20.7374 10.0883 -21.777 10.4387 -3.35406 -33.7123 -21.942 -33.7426 13.5824 TIMING: 3271000 CPU: 8962.27, 0.00257711/step Wall: 8962.27, 0.00257711/step, 1.23773 hours remaining, 208.691406 MB of memory in use. ENERGY: 3271000 628.6157 1772.5006 1727.2537 103.9919 -211808.4201 17819.9196 0.0000 0.0000 34422.8144 -155333.3242 298.5325 -189756.1386 -155241.9315 298.9762 -307.5921 -278.7188 563076.1954 -3.4618 -3.5030 PRESSURE: 3272000 -235.712 -25.7084 8.4451 -25.7097 -123.707 -55.1129 8.44626 -55.1133 -66.4989 GPRESSURE: 3272000 -177.795 7.41321 13.6156 -77.124 -107.949 -108.659 38.9258 -22.9112 -51.5647 PRESSAVG: 3272000 0.618482 -29.8409 -0.244989 -29.8409 -26.1698 -53.2269 -0.244995 -53.2268 45.2686 GPRESSAVG: 3272000 0.54807 -29.6396 -0.589401 -30.2978 -26.1729 -52.8223 -0.558275 -53.7759 45.3654 TIMING: 3272000 CPU: 8964.85, 0.00257539/step Wall: 8964.85, 0.00257539/step, 1.23619 hours remaining, 208.691406 MB of memory in use. ENERGY: 3272000 583.1983 1771.7967 1732.9366 93.4328 -211908.5809 17941.9216 0.0000 0.0000 34647.3770 -155137.9179 300.4800 -189785.2949 -155043.4886 299.6001 -141.9725 -112.4365 561406.7068 6.5724 6.5802 LDB: ============= START OF LOAD BALANCING ============== 8968.88 LDB: ============== END OF LOAD BALANCING =============== 8968.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8968.88 LDB: ============= START OF LOAD BALANCING ============== 8969.14 LDB: Largest compute 5832 load 0.021872 is 18.4% of average load 0.119144 LDB: Average compute 0.001349 is 1.1% of average load 0.119144 LDB: TIME 8969.14 LOAD: AVG 0.119144 MAX 0.17154 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 8969.14 LOAD: AVG 0.119144 MAX 0.17154 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.566 MB LDB: TIME 8969.14 LOAD: AVG 0.119144 MAX 0.17154 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.566 MB LDB: ============== END OF LOAD BALANCING =============== 8969.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8969.15 PRESSURE: 3273000 30.862 100.105 -47.5182 100.105 86.5005 -122.78 -47.518 -122.781 25.9632 GPRESSURE: 3273000 44.6429 135.076 -52.8619 -6.50726 102.931 -142.856 -86.1371 -127.496 92.9078 PRESSAVG: 3273000 3.74679 1.20007 2.14691 1.20007 -8.78543 -32.1119 2.14698 -32.1119 -4.43049 GPRESSAVG: 3273000 3.44335 1.54675 2.36588 1.41685 -8.47884 -32.6545 2.1809 -31.6077 -4.3668 TIMING: 3273000 CPU: 8967.44, 0.00258911/step Wall: 8967.44, 0.00258911/step, 1.24205 hours remaining, 208.933594 MB of memory in use. ENERGY: 3273000 582.1201 1831.5909 1721.3322 102.5235 -211948.0902 18218.9825 0.0000 0.0000 34360.4495 -155131.0915 297.9916 -189491.5410 -155042.6824 299.4174 47.7753 80.1606 561566.6121 -3.1564 -3.1341 PRESSURE: 3274000 38.2946 -165.316 -239.016 -165.315 238.365 60.6828 -239.017 60.681 -179.51 GPRESSURE: 3274000 66.7218 -275.306 -203.614 -146.716 233.842 23.3509 -263.296 88.4276 -100.843 PRESSAVG: 3274000 -17.712 14.8231 2.84478 14.8231 32.0017 -13.0077 2.84478 -13.0077 -6.95825 GPRESSAVG: 3274000 -17.6227 14.4338 3.32581 14.7908 32.1009 -13.2673 2.67067 -12.8244 -6.9125 TIMING: 3274000 CPU: 8970.02, 0.00257816/step Wall: 8970.02, 0.00257816/step, 1.23608 hours remaining, 209.078125 MB of memory in use. ENERGY: 3274000 622.7790 1773.3523 1745.6781 103.1905 -212688.9603 18569.9093 0.0000 0.0000 34786.0219 -155088.0292 301.6824 -189874.0511 -154998.5102 300.1592 32.3833 66.5735 561557.3133 2.4438 2.5219 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: 3275000 -72.7434 -45.8761 61.8778 -45.8766 -9.25855 -83.2039 61.8785 -83.2028 116.329 GPRESSURE: 3275000 -59.3552 3.74799 90.9069 -92.2029 28.3565 -74.1421 56.3282 -133.234 161.144 PRESSAVG: 3275000 -12.2476 9.97333 1.3236 9.97334 10.3993 1.92676 1.32362 1.92674 11.9421 GPRESSAVG: 3275000 -11.8384 10.2956 0.653036 9.77944 9.9156 2.2652 1.51388 1.87993 11.926 TIMING: 3275000 CPU: 8972.66, 0.00264739/step Wall: 8972.66, 0.00264739/step, 1.26854 hours remaining, 209.078125 MB of memory in use. ENERGY: 3275000 582.3435 1760.8109 1718.7326 98.6288 -212247.3563 18229.0836 0.0000 0.0000 34332.9795 -155524.7774 297.7534 -189857.7570 -155427.4111 299.7737 11.4422 43.3816 562919.6991 3.3646 3.3344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3275000 PRESSURE: 3276000 97.0131 -10.6847 60.7493 -10.6855 81.5049 -7.57171 60.7491 -7.57226 130.525 GPRESSURE: 3276000 100.821 -33.9705 19.0015 -52.1785 97.5519 88.5733 160.065 8.92963 198.167 PRESSAVG: 3276000 26.9061 -19.2721 -18.6017 -19.2722 -47.4707 -6.93283 -18.6016 -6.93284 14.2819 GPRESSAVG: 3276000 26.8596 -19.6412 -18.4067 -18.8795 -47.4135 -6.51531 -18.7681 -7.24753 14.2212 TIMING: 3276000 CPU: 8975.24, 0.00257405/step Wall: 8975.24, 0.00257405/step, 1.23268 hours remaining, 209.078125 MB of memory in use. ENERGY: 3276000 589.5223 1790.1070 1749.1175 110.2143 -212505.9413 18440.7928 0.0000 0.0000 34333.2272 -155492.9602 297.7556 -189826.1874 -155406.2453 298.9127 103.0144 132.1800 560457.8877 -2.0942 -2.1109 LDB: ============= START OF LOAD BALANCING ============== 8979.27 LDB: ============== END OF LOAD BALANCING =============== 8979.27 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8979.27 LDB: ============= START OF LOAD BALANCING ============== 8979.53 LDB: Largest compute 5832 load 0.021210 is 17.8% of average load 0.119092 LDB: Average compute 0.001341 is 1.1% of average load 0.119092 LDB: TIME 8979.53 LOAD: AVG 0.119092 MAX 0.171865 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 8979.53 LOAD: AVG 0.119092 MAX 0.171865 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: TIME 8979.53 LOAD: AVG 0.119092 MAX 0.171865 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: ============== END OF LOAD BALANCING =============== 8979.53 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8979.54 PRESSURE: 3277000 -106.18 62.3646 73.3763 62.3646 -32.3861 121.868 73.3767 121.867 -52.2687 GPRESSURE: 3277000 -62.5428 31.5318 70.678 169.845 -5.87025 133.915 -3.73647 92.1316 -33.4794 PRESSAVG: 3277000 1.44995 15.7321 24.9491 15.7321 -9.53077 -5.5688 24.9492 -5.56881 18.8902 GPRESSAVG: 3277000 1.48511 15.9308 24.8654 16.0019 -9.37361 -5.94931 24.694 -5.82335 18.7578 TIMING: 3277000 CPU: 8977.82, 0.0025838/step Wall: 8977.82, 0.0025838/step, 1.23663 hours remaining, 208.363281 MB of memory in use. ENERGY: 3277000 605.4311 1777.7695 1730.0725 95.4081 -212279.9239 18101.3164 0.0000 0.0000 34417.0677 -155552.8586 298.4827 -189969.9263 -155454.7611 298.8176 -63.6116 -33.9642 561775.8637 3.6031 3.6231 PRESSURE: 3278000 33.2665 -147.151 -123.347 -147.15 -426.676 -36.1548 -123.348 -36.1547 -87.7312 GPRESSURE: 3278000 41.7281 -149.537 -134.478 -125.479 -429.155 -9.18172 -37.003 -57.1275 7.09956 PRESSAVG: 3278000 -21.104 -2.35576 13.2303 -2.35574 -6.08898 -20.3539 13.2304 -20.3539 34.3047 GPRESSAVG: 3278000 -21.0454 -2.51743 13.2023 -2.95328 -5.89028 -20.3614 13.3684 -20.1301 34.3548 TIMING: 3278000 CPU: 8980.39, 0.00256727/step Wall: 8980.39, 0.00256727/step, 1.22801 hours remaining, 208.562500 MB of memory in use. ENERGY: 3278000 605.0165 1859.0249 1714.1231 95.4733 -212199.0459 18061.4936 0.0000 0.0000 34346.7901 -155517.1244 297.8732 -189863.9145 -155427.2033 298.7537 -160.3803 -126.7756 560889.4153 2.3706 2.4731 PRESSURE: 3279000 47.9124 -98.8363 -91.6465 -98.837 138.111 -42.2338 -91.6468 -42.2327 264.065 GPRESSURE: 3279000 78.5417 -101.091 -36.1206 -62.8193 189.809 -54.7805 -166.008 58.5898 290.06 PRESSAVG: 3279000 36.4674 27.3896 20.1995 27.3896 7.21305 -32.5795 20.1994 -32.5796 -46.7249 GPRESSAVG: 3279000 36.593 27.8788 20.4307 28.0925 7.10573 -32.6495 19.9801 -32.6726 -46.8814 TIMING: 3279000 CPU: 8982.97, 0.00258307/step Wall: 8982.97, 0.00258307/step, 1.23485 hours remaining, 208.562500 MB of memory in use. ENERGY: 3279000 628.2112 1839.5083 1704.0594 116.4743 -212833.6310 18554.8531 0.0000 0.0000 34670.4806 -155320.0441 300.6804 -189990.5247 -155219.7230 299.2706 150.0294 186.1370 560455.2431 -1.0148 -1.0609 PRESSURE: 3280000 -69.8824 -60.0964 -82.9902 -60.0962 41.0757 -32.6809 -82.9901 -32.6815 -68.7362 GPRESSURE: 3280000 7.31287 7.47266 8.07045 -105.741 45.6766 30.8417 -160.096 -51.3938 -66.2241 PRESSAVG: 3280000 15.6634 6.44596 25.0107 6.44593 -14.8699 -5.68586 25.0107 -5.68593 5.50859 GPRESSAVG: 3280000 16.0238 6.45791 24.5404 6.26496 -15.275 -6.57166 25.541 -5.51075 5.743 TIMING: 3280000 CPU: 8985.54, 0.00256717/step Wall: 8985.54, 0.00256717/step, 1.22654 hours remaining, 208.562500 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: 3280000 606.2091 1854.5917 1713.3325 96.8635 -211900.9335 18080.6221 0.0000 0.0000 34781.6966 -154767.6180 301.6449 -189549.3146 -154670.7997 300.0086 -32.5143 -4.4116 562354.3418 2.1007 2.1639 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3280000 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 LDB: ============= START OF LOAD BALANCING ============== 8989.62 LDB: ============== END OF LOAD BALANCING =============== 8989.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8989.62 LDB: ============= START OF LOAD BALANCING ============== 8989.88 LDB: Largest compute 5832 load 0.022254 is 18.7% of average load 0.119135 LDB: Average compute 0.001338 is 1.1% of average load 0.119135 LDB: TIME 8989.88 LOAD: AVG 0.119135 MAX 0.171627 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 8989.88 LOAD: AVG 0.119135 MAX 0.171627 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: TIME 8989.88 LOAD: AVG 0.119135 MAX 0.171627 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: ============== END OF LOAD BALANCING =============== 8989.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8989.89 PRESSURE: 3281000 39.4742 -163.475 20.0062 -163.477 -172.847 -237.225 20.0076 -237.225 118.324 GPRESSURE: 3281000 43.8987 -57.5261 54.1008 -198.449 -99.8646 -161.436 38.8946 -240.084 141.267 PRESSAVG: 3281000 24.8427 -1.34892 21.4224 -1.34891 -21.8618 -15.1549 21.4224 -15.1549 -6.85164 GPRESSAVG: 3281000 24.7756 -1.72749 21.6757 -1.06887 -21.53 -14.4112 21.6337 -15.1016 -6.99959 TIMING: 3281000 CPU: 8988.17, 0.00263392/step Wall: 8988.17, 0.00263392/step, 1.2577 hours remaining, 209.132812 MB of memory in use. ENERGY: 3281000 567.3470 1846.8227 1733.3806 117.9653 -212113.6627 18269.6730 0.0000 0.0000 34443.0743 -155135.3997 298.7082 -189578.4739 -155040.5644 300.3254 -5.0164 28.4338 561730.1271 -1.2903 -1.2513 PRESSURE: 3282000 109.608 89.8972 32.211 89.8961 200.69 -129.926 32.2109 -129.924 164.991 GPRESSURE: 3282000 144.154 92.714 75.6456 160.845 280.171 -120.448 -19.6206 -173.736 148.573 PRESSAVG: 3282000 26.2911 -11.7288 12.3682 -11.7288 -4.78833 -8.93092 12.3682 -8.9309 -14.2364 GPRESSAVG: 3282000 26.2455 -11.2448 12.1006 -11.6267 -4.74796 -8.78977 11.9591 -9.11653 -14.2406 TIMING: 3282000 CPU: 8990.73, 0.00255795/step Wall: 8990.73, 0.00255795/step, 1.22071 hours remaining, 209.335938 MB of memory in use. ENERGY: 3282000 600.3782 1820.5928 1715.7250 100.0115 -212438.8551 18293.6859 0.0000 0.0000 34634.6538 -155273.8079 300.3697 -189908.4617 -155180.4619 300.0315 158.4295 190.9658 560684.5053 2.4221 2.4190 PRESSURE: 3283000 95.3312 173.645 174.927 173.644 -48.5433 304.287 174.927 304.287 -170.72 GPRESSURE: 3283000 123.067 94.6043 92.2759 100.609 -13.4211 313.108 246.642 315.549 -124.269 PRESSAVG: 3283000 29.1807 -9.95299 -6.90857 -9.95298 6.89137 1.66225 -6.90859 1.66221 -30.4862 GPRESSAVG: 3283000 29.2101 -10.0241 -6.6953 -10.5421 6.47782 1.42301 -6.65168 1.44142 -30.0653 TIMING: 3283000 CPU: 8993.3, 0.00256679/step Wall: 8993.3, 0.00256679/step, 1.22422 hours remaining, 209.335938 MB of memory in use. ENERGY: 3283000 601.1393 1775.1282 1731.5947 101.4453 -212378.3723 18263.4366 0.0000 0.0000 34512.3860 -155393.2421 299.3093 -189905.6282 -155294.0273 299.2068 -41.3105 -4.8744 561933.7184 1.8619 1.8742 PRESSURE: 3284000 -109.336 -184.999 21.7593 -184.998 5.4323 -87.4907 21.7601 -87.4911 -116.044 GPRESSURE: 3284000 -103.921 -110.005 0.28121 -153.123 50.906 -59.2021 -93.3806 -71.4202 -77.4343 PRESSAVG: 3284000 27.8508 -21.9951 23.9496 -21.9951 14.5374 -20.5772 23.9495 -20.5773 -41.2692 GPRESSAVG: 3284000 27.3738 -21.6868 23.7367 -21.9929 14.8601 -20.6022 23.5975 -20.4845 -41.4025 TIMING: 3284000 CPU: 8995.87, 0.00256949/step Wall: 8995.87, 0.00256949/step, 1.22479 hours remaining, 209.335938 MB of memory in use. ENERGY: 3284000 620.1697 1803.8974 1726.0289 103.6676 -212626.8338 18240.6343 0.0000 0.0000 34290.4664 -155841.9695 297.3847 -190132.4359 -155741.9752 298.7111 -73.3156 -43.4830 561901.2037 0.3730 0.2772 LDB: ============= START OF LOAD BALANCING ============== 8999.89 LDB: ============== END OF LOAD BALANCING =============== 8999.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 8999.9 LDB: ============= START OF LOAD BALANCING ============== 9000.15 LDB: Largest compute 5832 load 0.023273 is 19.5% of average load 0.119103 LDB: Average compute 0.001341 is 1.1% of average load 0.119103 LDB: TIME 9000.16 LOAD: AVG 0.119103 MAX 0.168118 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.879 MB LDB: TIME 9000.16 LOAD: AVG 0.119103 MAX 0.168118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 9000.16 LOAD: AVG 0.119103 MAX 0.168118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 9000.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9000.16 PRESSURE: 3285000 -91.9455 -65.7766 218.663 -65.7775 70.9318 125.558 218.662 125.558 -31.1338 GPRESSURE: 3285000 0.784566 3.62703 197.557 -3.84756 53.3547 83.1102 172.894 75.0175 -6.54091 PRESSAVG: 3285000 -16.5646 -28.7565 9.25922 -28.7565 -11.3875 -1.8156 9.25923 -1.81562 19.2069 GPRESSAVG: 3285000 -15.9404 -28.6963 9.05277 -29.3187 -11.6667 -1.83708 9.45383 -1.82499 18.9393 TIMING: 3285000 CPU: 8998.45, 0.00257843/step Wall: 8998.45, 0.00257843/step, 1.22833 hours remaining, 208.160156 MB of memory in use. ENERGY: 3285000 610.2873 1824.6723 1725.3737 102.9403 -212941.7277 18433.2229 0.0000 0.0000 34428.9694 -155816.2617 298.5859 -190245.2311 -155720.3823 297.8629 -17.3825 15.8661 560207.0024 -2.9151 -2.8893 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 WRITING VELOCITIES TO RESTART FILE AT STEP 3285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3286000 200.423 -92.0619 16.3305 -92.0633 78.7571 28.8607 16.3308 28.8621 -145.583 GPRESSURE: 3286000 185.362 -58.9206 -59.0202 -40.6827 127.151 37.6754 17.8247 58.986 -80.8109 PRESSAVG: 3286000 3.50166 -3.08398 27.9462 -3.08392 5.15651 1.479 27.9462 1.47903 -19.0843 GPRESSAVG: 3286000 3.2613 -2.8439 28.2011 -2.83435 5.19953 1.34506 27.5354 1.6235 -18.8383 TIMING: 3286000 CPU: 9006.45, 0.00800102/step Wall: 9006.45, 0.00800102/step, 3.80938 hours remaining, 208.363281 MB of memory in use. ENERGY: 3286000 602.1609 1775.8206 1716.5287 105.6615 -212693.4807 18501.8184 0.0000 0.0000 34277.9696 -155713.5210 297.2763 -189991.4906 -155610.9117 298.5294 44.5323 77.2339 561015.8408 -3.4754 -3.4592 PRESSURE: 3287000 -176.844 21.2668 250.816 21.2663 90.798 116.344 250.818 116.344 -128.753 GPRESSURE: 3287000 -96.8216 102.02 236.992 -14.8237 127.614 96.2064 265.749 140.982 -152.37 PRESSAVG: 3287000 2.19406 9.28294 9.05955 9.28295 0.626743 50.0063 9.05957 50.0063 9.85893 GPRESSAVG: 3287000 2.59844 8.66645 8.73254 9.4464 0.674415 50.0363 9.80226 49.654 9.61637 TIMING: 3287000 CPU: 9009.03, 0.00258008/step Wall: 9009.03, 0.00258008/step, 1.22769 hours remaining, 208.363281 MB of memory in use. ENERGY: 3287000 596.1852 1809.0481 1731.7961 100.9459 -212895.3345 18434.2911 0.0000 0.0000 34398.0486 -155825.0195 298.3177 -190223.0682 -155729.4972 298.1316 -71.5997 -40.5259 562462.1371 4.2266 4.2964 PRESSURE: 3288000 -73.2216 44.6188 -127.721 44.6182 -193.701 76.2136 -127.72 76.2152 -326.295 GPRESSURE: 3288000 -46.5577 6.69179 -114.359 87.2765 -159.977 88.9551 -72.673 77.1574 -296.402 PRESSAVG: 3288000 10.8622 20.9182 -0.4713 20.9182 -14.4815 -2.55793 -0.471256 -2.55794 13.9169 GPRESSAVG: 3288000 10.5063 21.403 -0.441124 20.7261 -14.363 -2.28466 -0.714167 -2.51861 14.0085 TIMING: 3288000 CPU: 9011.6, 0.00256939/step Wall: 9011.6, 0.00256939/step, 1.22189 hours remaining, 208.363281 MB of memory in use. ENERGY: 3288000 616.3229 1829.7539 1726.3661 102.2441 -212194.7952 18059.3494 0.0000 0.0000 34399.0053 -155461.7535 298.3260 -189860.7588 -155367.1600 298.6751 -197.7392 -167.6456 562852.9342 3.4325 3.3839 LDB: ============= START OF LOAD BALANCING ============== 9015.63 LDB: ============== END OF LOAD BALANCING =============== 9015.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9015.63 LDB: ============= START OF LOAD BALANCING ============== 9015.89 LDB: Largest compute 5832 load 0.023057 is 19.3% of average load 0.119180 LDB: Average compute 0.001343 is 1.1% of average load 0.119180 LDB: TIME 9015.89 LOAD: AVG 0.11918 MAX 0.17061 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 9015.89 LOAD: AVG 0.11918 MAX 0.17061 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 9015.89 LOAD: AVG 0.11918 MAX 0.17061 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: ============== END OF LOAD BALANCING =============== 9015.89 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9015.9 PRESSURE: 3289000 -422.37 -103.194 -73.276 -103.194 58.8741 -16.3206 -73.2766 -16.3214 268.021 GPRESSURE: 3289000 -311.37 -68.0447 -55.5858 -118.821 86.732 3.93984 -117.209 48.5943 223.837 PRESSAVG: 3289000 -6.37475 -9.48008 10.5987 -9.48009 6.38479 21.3605 10.5988 21.3606 -10.3969 GPRESSAVG: 3289000 -6.17466 -9.47777 10.7962 -9.41722 6.41748 21.0962 10.4804 21.4027 -10.3987 TIMING: 3289000 CPU: 9014.18, 0.00258398/step Wall: 9014.18, 0.00258398/step, 1.22811 hours remaining, 208.363281 MB of memory in use. ENERGY: 3289000 584.6472 1794.9597 1713.7521 97.8370 -212381.5081 18296.8922 0.0000 0.0000 34600.0322 -155293.3879 300.0694 -189893.4200 -155205.8344 298.8318 -31.8251 -0.2670 560125.3593 -3.4623 -3.3853 PRESSURE: 3290000 -269.63 -246.277 -14.1045 -246.278 -366.852 -169.345 -14.1039 -169.346 -173.976 GPRESSURE: 3290000 -241.039 -231.952 -31.5193 -171.827 -294.01 -86.1282 1.4031 -163.61 -182.893 PRESSAVG: 3290000 -14.6595 10.5948 -36.0733 10.5948 33.0534 -17.1696 -36.0733 -17.1696 -14.7005 GPRESSAVG: 3290000 -14.66 10.4088 -36.1716 10.4651 32.8042 -17.106 -36.1062 -17.2464 -14.456 TIMING: 3290000 CPU: 9016.75, 0.00257249/step Wall: 9016.75, 0.00257249/step, 1.22193 hours remaining, 208.363281 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: 3290000 630.3450 1813.8221 1734.9630 107.1726 -211888.8501 17914.3372 0.0000 0.0000 34481.0938 -155207.1164 299.0379 -189688.2102 -155117.0495 299.4009 -270.1526 -239.3140 562631.5156 1.2311 1.2294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3290000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3290000 WRITING COORDINATES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3291000 -69.8832 -157.027 -168.292 -157.027 192.502 -107.139 -168.294 -107.139 28.3912 GPRESSURE: 3291000 59.0864 -66.2221 -182.843 -145.476 174.389 -48.137 -146.39 -189.16 1.02173 PRESSAVG: 3291000 0.310729 -29.3067 -25.689 -29.3067 -15.1645 -7.03194 -25.6889 -7.03198 16.545 GPRESSAVG: 3291000 0.409287 -29.6419 -26.0319 -28.9533 -14.9033 -7.0745 -25.6156 -7.09558 16.2424 TIMING: 3291000 CPU: 9019.49, 0.00273404/step Wall: 9019.49, 0.00273404/step, 1.29791 hours remaining, 208.363281 MB of memory in use. ENERGY: 3291000 633.7555 1786.9775 1699.8411 88.4322 -212397.2436 18355.1266 0.0000 0.0000 34610.7149 -155222.3957 300.1621 -189833.1106 -155141.4720 299.7552 50.3366 78.1657 562409.8297 0.5638 0.5828 PRESSURE: 3292000 -47.4698 105.975 21.11 105.975 -231.959 115.514 21.1113 115.515 148.064 GPRESSURE: 3292000 4.78317 101.391 21.4962 41.1021 -119.405 89.5074 91.26 109.146 86.8761 PRESSAVG: 3292000 8.44781 2.26773 -11.2166 2.26772 -33.2929 28.005 -11.2167 28.0049 32.7419 GPRESSAVG: 3292000 8.39721 2.48613 -10.863 1.85764 -33.5224 28.0366 -11.2633 27.865 32.8451 TIMING: 3292000 CPU: 9022.07, 0.00257912/step Wall: 9022.07, 0.00257912/step, 1.22365 hours remaining, 208.363281 MB of memory in use. ENERGY: 3292000 587.7113 1778.2769 1707.4850 105.1666 -212033.4768 18124.1660 0.0000 0.0000 34383.4278 -155347.2430 298.1909 -189730.6708 -155255.7771 299.7009 -43.7883 -9.2485 561209.1818 2.6323 2.5733 LDB: ============= START OF LOAD BALANCING ============== 9026.1 LDB: ============== END OF LOAD BALANCING =============== 9026.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9026.1 LDB: ============= START OF LOAD BALANCING ============== 9026.36 LDB: Largest compute 5832 load 0.023561 is 19.8% of average load 0.119128 LDB: Average compute 0.001339 is 1.1% of average load 0.119128 LDB: TIME 9026.36 LOAD: AVG 0.119128 MAX 0.17437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.906 MB LDB: TIME 9026.36 LOAD: AVG 0.119128 MAX 0.17437 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.109 MB LDB: TIME 9026.36 LOAD: AVG 0.119128 MAX 0.17437 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.109 MB LDB: ============== END OF LOAD BALANCING =============== 9026.36 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9026.37 PRESSURE: 3293000 -0.537811 -136.562 -55.9465 -136.562 -261.713 49.2554 -55.9469 49.2568 -234.522 GPRESSURE: 3293000 70.8631 -69.4836 -41.8769 -157.772 -230.552 0.291736 -102.191 33.348 -250.392 PRESSAVG: 3293000 -7.55861 16.5276 28.4486 16.5276 31.8081 36.8722 28.4486 36.8722 -11.9649 GPRESSAVG: 3293000 -7.37493 17.0601 28.6261 16.7736 31.5407 36.6236 29.1009 36.8219 -12.3705 TIMING: 3293000 CPU: 9024.66, 0.00258959/step Wall: 9024.66, 0.00258959/step, 1.2279 hours remaining, 210.863281 MB of memory in use. ENERGY: 3293000 628.0784 1794.6301 1708.4264 87.3467 -212535.4315 18145.3079 0.0000 0.0000 34631.3555 -155540.2867 300.3411 -190171.6422 -155441.8793 298.7640 -165.5911 -136.6939 562233.1068 4.0948 3.9318 PRESSURE: 3294000 339.656 4.19259 30.1024 4.19217 -17.0339 91.4778 30.1021 91.48 -229.643 GPRESSURE: 3294000 285.23 -22.6099 -91.3327 2.3419 76.4342 154.18 108.094 0.188343 -160.464 PRESSAVG: 3294000 -1.91122 14.7846 0.0203419 14.7846 25.0209 -1.556 0.0203429 -1.55595 -5.92593 GPRESSAVG: 3294000 -1.92812 14.7557 -0.358978 14.8651 24.8202 -1.61885 0.041102 -1.26446 -5.65027 TIMING: 3294000 CPU: 9027.22, 0.00256366/step Wall: 9027.22, 0.00256366/step, 1.21489 hours remaining, 210.871094 MB of memory in use. ENERGY: 3294000 586.0707 1796.5379 1754.3591 101.9767 -212306.0054 18190.1630 0.0000 0.0000 34358.5632 -155518.3348 297.9753 -189876.8980 -155434.9225 299.0955 30.9929 67.0669 560771.3964 5.7279 5.7473 PRESSURE: 3295000 -198.008 45.5706 99.9776 45.5706 -105.011 -90.5036 99.9785 -90.5048 35.9926 GPRESSURE: 3295000 -172.321 11.175 119.56 17.6599 -37.2693 -49.7932 96.6976 -62.3143 35.4224 PRESSAVG: 3295000 4.58305 -10.2145 -7.3588 -10.2144 -19.5671 -14.0717 -7.3588 -14.0717 10.1581 GPRESSAVG: 3295000 4.25793 -9.83944 -6.95275 -10.0909 -19.4977 -14.0827 -7.63892 -13.9489 10.2104 TIMING: 3295000 CPU: 9029.79, 0.00256878/step Wall: 9029.79, 0.00256878/step, 1.2166 hours remaining, 210.871094 MB of memory in use. ENERGY: 3295000 628.3618 1816.2984 1707.5901 104.3374 -212203.9444 18262.2741 0.0000 0.0000 34563.4778 -155121.6048 299.7524 -189685.0826 -155022.9754 299.0998 -89.0089 -58.0561 564005.8089 -1.6087 -1.6764 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 -70.7234 120.89 92.6721 120.89 -75.5198 120.988 92.672 120.989 36.0316 GPRESSURE: 3296000 -33.7833 167.075 96.8337 94.3863 -94.4514 92.2478 71.9837 86.1305 115.235 PRESSAVG: 3296000 20.5571 30.5335 13.1392 30.5336 -0.466698 -1.2212 13.1392 -1.22121 -12.7952 GPRESSAVG: 3296000 20.6175 30.6943 13.3057 30.1168 -0.464041 -0.625719 12.7355 -1.65794 -12.6165 TIMING: 3296000 CPU: 9032.39, 0.00260657/step Wall: 9032.39, 0.00260657/step, 1.23378 hours remaining, 210.871094 MB of memory in use. ENERGY: 3296000 648.4781 1774.5607 1735.8826 99.7391 -212446.9008 18387.1651 0.0000 0.0000 34591.4451 -155209.6302 299.9950 -189801.0753 -155115.4345 299.2156 -36.7372 -4.3333 562590.4491 2.4317 2.5123 LDB: ============= START OF LOAD BALANCING ============== 9036.42 LDB: ============== END OF LOAD BALANCING =============== 9036.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9036.42 LDB: ============= START OF LOAD BALANCING ============== 9036.68 LDB: Largest compute 5832 load 0.023084 is 19.4% of average load 0.119100 LDB: Average compute 0.001349 is 1.1% of average load 0.119100 LDB: TIME 9036.68 LOAD: AVG 0.1191 MAX 0.170176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 9036.68 LOAD: AVG 0.1191 MAX 0.170176 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 9036.68 LOAD: AVG 0.1191 MAX 0.170176 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: ============== END OF LOAD BALANCING =============== 9036.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9036.69 PRESSURE: 3297000 27.6448 -14.3215 27.1621 -14.3216 293.353 -110.403 27.1618 -110.405 -21.969 GPRESSURE: 3297000 76.9186 -63.9545 29.7556 -53.3857 269.69 -48.6658 -35.9536 -138.648 58.0099 PRESSAVG: 3297000 11.5609 2.21918 12.4061 2.21919 -17.3586 -5.01284 12.4061 -5.01283 -6.83426 GPRESSAVG: 3297000 11.7276 2.03005 11.7246 2.86066 -17.2775 -5.10869 12.9171 -4.86286 -7.02505 TIMING: 3297000 CPU: 9034.97, 0.00257213/step Wall: 9034.97, 0.00257213/step, 1.21676 hours remaining, 209.250000 MB of memory in use. ENERGY: 3297000 587.3874 1796.2768 1725.2030 105.3402 -212432.1711 18323.6686 0.0000 0.0000 34655.7793 -155238.5157 300.5529 -189894.2951 -155144.9156 299.5080 99.6763 134.8729 560832.0974 -4.2107 -4.1917 PRESSURE: 3298000 -212.329 39.0926 -16.1799 39.0922 -41.3335 -8.1607 -16.1793 -8.15991 -4.87861 GPRESSURE: 3298000 -123.563 -64.8244 123.558 36.5329 -33.6045 60.9778 39.4107 -30.1291 -3.01881 PRESSAVG: 3298000 -7.18544 26.6072 -10.0634 26.6072 -9.58703 -12.3849 -10.0634 -12.3848 -6.17096 GPRESSAVG: 3298000 -7.15883 26.4702 -9.51876 26.4407 -9.66205 -12.8971 -10.2628 -12.0012 -6.17172 TIMING: 3298000 CPU: 9037.54, 0.00257034/step Wall: 9037.54, 0.00257034/step, 1.2152 hours remaining, 209.453125 MB of memory in use. ENERGY: 3298000 595.0395 1797.3647 1711.0436 106.9031 -212321.3482 18106.9519 0.0000 0.0000 34412.3887 -155591.6569 298.4421 -190004.0455 -155496.7087 299.4966 -86.1805 -53.3953 561802.5496 -7.6478 -7.6642 PRESSURE: 3299000 -186.575 75.5172 -90.3903 75.5174 -23.4863 -165.575 -90.3902 -165.576 -182.699 GPRESSURE: 3299000 -129.192 3.48324 -27.6998 82.1644 22.1568 -163.788 -148.76 -176.949 -194.676 PRESSAVG: 3299000 -2.72401 -5.0314 -22.6667 -5.0314 16.2159 33.7033 -22.6667 33.7034 1.73197 GPRESSAVG: 3299000 -2.90545 -4.91812 -22.834 -5.14005 16.33 34.0448 -22.8485 33.7712 1.52486 TIMING: 3299000 CPU: 9040.11, 0.00257022/step Wall: 9040.11, 0.00257022/step, 1.21443 hours remaining, 209.453125 MB of memory in use. ENERGY: 3299000 596.7046 1846.7314 1705.0945 97.0944 -212145.3847 18017.7651 0.0000 0.0000 34589.0258 -155292.9689 299.9740 -189881.9948 -155196.6570 299.4818 -130.9201 -100.5706 562411.5118 5.0746 4.9831 PRESSURE: 3300000 88.0734 -26.7247 79.62 -26.7238 -109.584 -114.839 79.6211 -114.839 33.5714 GPRESSURE: 3300000 145.479 -78.1509 67.1514 -24.551 -11.7856 -100.225 97.8015 -222.151 -12.7781 PRESSAVG: 3300000 10.0948 22.2358 12.0223 22.2359 16.0381 -27.8906 12.0223 -27.8906 -20.269 GPRESSAVG: 3300000 10.1691 22.3403 11.8471 22.0659 16.2357 -28.2528 11.676 -27.6081 -20.4659 TIMING: 3300000 CPU: 9042.68, 0.00257241/step Wall: 9042.68, 0.00257241/step, 1.21475 hours remaining, 209.453125 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: 3300000 620.0998 1792.7915 1730.6633 106.4167 -212344.8163 18320.1849 0.0000 0.0000 34445.9484 -155328.7117 298.7331 -189774.6601 -155236.5373 299.3711 4.0204 40.3050 561920.9687 1.9546 1.9796 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 ============== 9046.73 LDB: ============== END OF LOAD BALANCING =============== 9046.73 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9046.73 LDB: ============= START OF LOAD BALANCING ============== 9046.99 LDB: Largest compute 5832 load 0.022128 is 18.6% of average load 0.119103 LDB: Average compute 0.001341 is 1.1% of average load 0.119103 LDB: TIME 9046.99 LOAD: AVG 0.119103 MAX 0.173641 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.453 MB LDB: TIME 9046.99 LOAD: AVG 0.119103 MAX 0.173641 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.656 MB LDB: TIME 9046.99 LOAD: AVG 0.119103 MAX 0.173641 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9046.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9047 PRESSURE: 3301000 -296.578 286.073 -148.511 286.073 -315.414 -46.4993 -148.512 -46.4983 -8.68235 GPRESSURE: 3301000 -260.246 276.535 -195.623 234.565 -237.027 -39.6732 -137.523 -61.0837 -23.8128 PRESSAVG: 3301000 -2.27558 -28.7172 7.73929 -28.7173 20.2959 -9.88821 7.73928 -9.88826 0.390838 GPRESSAVG: 3301000 -2.02559 -28.7204 7.9072 -28.9391 20.0115 -9.3615 7.67472 -10.2861 0.315377 TIMING: 3301000 CPU: 9045.28, 0.00260217/step Wall: 9045.28, 0.00260217/step, 1.22808 hours remaining, 210.027344 MB of memory in use. ENERGY: 3301000 568.9831 1805.2685 1718.1835 103.4003 -212169.0507 17935.7523 0.0000 0.0000 34537.8128 -155499.6503 299.5298 -190037.4631 -155407.7334 299.3907 -206.8914 -173.6955 562909.5479 6.1371 6.1004 PRESSURE: 3302000 105.174 -72.2077 -19.3453 -72.2083 -27.2561 -84.8733 -19.3449 -84.8733 -26.5421 GPRESSURE: 3302000 99.7213 -71.0238 -39.5569 -25.442 0.769119 -142.939 -15.6154 -64.2223 50.0357 PRESSAVG: 3302000 -14.6527 17.0308 8.08021 17.0309 24.8864 -21.4247 8.08025 -21.4247 -0.668953 GPRESSAVG: 3302000 -14.8087 17.1273 8.01633 17.1999 24.8958 -22.0437 8.40626 -21.0168 -0.666173 TIMING: 3302000 CPU: 9047.85, 0.00257056/step Wall: 9047.85, 0.00257056/step, 1.21245 hours remaining, 210.230469 MB of memory in use. ENERGY: 3302000 600.6697 1840.0929 1732.0305 97.7205 -212208.4957 18237.1857 0.0000 0.0000 34449.6770 -155251.1194 298.7655 -189700.7963 -155162.3846 299.0211 17.1254 50.1754 560963.0223 3.1882 3.1403 PRESSURE: 3303000 2.90832 -95.6929 43.4548 -95.6926 -139.635 173.056 43.4547 173.056 208.009 GPRESSURE: 3303000 -15.5468 -120.365 55.4189 -88.2281 -83.5111 90.0603 47.9656 182.306 270.78 PRESSAVG: 3303000 35.1018 -9.86728 -19.677 -9.86727 -7.90803 14.3094 -19.677 14.3093 -2.26524 GPRESSAVG: 3303000 34.9051 -9.78416 -19.6116 -10.0639 -7.66696 14.7901 -19.974 14.0181 -1.98342 TIMING: 3303000 CPU: 9050.42, 0.00256782/step Wall: 9050.42, 0.00256782/step, 1.21044 hours remaining, 210.230469 MB of memory in use. ENERGY: 3303000 578.0829 1834.5937 1736.5341 99.0831 -212155.2735 18242.3757 0.0000 0.0000 34685.6990 -154978.9051 300.8124 -189664.6040 -154888.6664 300.3215 23.7608 57.2408 561904.3141 8.3095 8.4183 PRESSURE: 3304000 31.5992 -35.4423 50.2789 -35.4428 -61.7965 268.231 50.2786 268.23 -36.5228 GPRESSURE: 3304000 16.7553 -27.9829 23.1043 -68.618 11.2958 268.263 71.2387 241.083 7.49944 PRESSAVG: 3304000 51.6126 3.58649 12.1869 3.58648 -46.5317 -3.03389 12.1868 -3.03394 -14.0066 GPRESSAVG: 3304000 51.3448 3.2625 11.6594 4.283 -46.5121 -3.41898 12.4542 -2.9228 -13.6952 TIMING: 3304000 CPU: 9052.98, 0.00256364/step Wall: 9052.98, 0.00256364/step, 1.20776 hours remaining, 210.230469 MB of memory in use. ENERGY: 3304000 611.8867 1789.0923 1728.5969 108.6533 -212425.6761 18322.1294 0.0000 0.0000 34615.7607 -155249.5568 300.2058 -189865.3175 -155156.2526 299.9769 -22.2400 11.8502 562533.9767 -2.9752 -2.9542 LDB: ============= START OF LOAD BALANCING ============== 9057.01 LDB: ============== END OF LOAD BALANCING =============== 9057.01 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9057.01 LDB: ============= START OF LOAD BALANCING ============== 9057.26 LDB: Largest compute 5832 load 0.021942 is 18.4% of average load 0.119011 LDB: Average compute 0.001339 is 1.1% of average load 0.119011 LDB: TIME 9057.27 LOAD: AVG 0.119011 MAX 0.172183 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.414 MB LDB: TIME 9057.27 LOAD: AVG 0.119011 MAX 0.172183 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 9057.27 LOAD: AVG 0.119011 MAX 0.172183 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9057.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9057.27 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: 3305000 -162.047 210.437 -108.746 210.436 143.74 44.592 -108.746 44.5899 -76.8203 GPRESSURE: 3305000 -120.162 184.16 -179.776 222.084 200.487 63.4606 -59.9987 -14.0716 -75.9511 PRESSAVG: 3305000 5.93072 32.696 12.6495 32.696 -20.4502 -8.54504 12.6494 -8.54502 11.947 GPRESSAVG: 3305000 6.37343 33.1706 12.8599 31.6601 -20.2824 -8.39397 12.6623 -8.94329 11.7077 TIMING: 3305000 CPU: 9055.61, 0.0026217/step Wall: 9055.61, 0.0026217/step, 1.23438 hours remaining, 208.285156 MB of memory in use. ENERGY: 3305000 591.5641 1767.7880 1717.8160 102.2500 -212353.2053 18345.1092 0.0000 0.0000 34735.7646 -155092.9136 301.2466 -189828.6782 -154999.9028 300.0180 -31.7088 1.4579 562234.1978 -0.8575 -0.7338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3305000 PRESSURE: 3306000 130.989 264.135 -14.8294 264.136 -101.419 -9.89917 -14.8301 -9.89818 -201.335 GPRESSURE: 3306000 105.287 294.041 13.114 200.041 -72.8876 -48.5124 -5.28282 -41.0678 -105.379 PRESSAVG: 3306000 -8.58727 -3.12568 -16.4915 -3.12565 17.2771 0.908194 -16.4916 0.908161 -26.3205 GPRESSAVG: 3306000 -8.84745 -3.30382 -16.1897 -2.36766 17.3576 0.958914 -16.6568 0.847079 -26.3304 TIMING: 3306000 CPU: 9058.18, 0.0025771/step Wall: 9058.18, 0.0025771/step, 1.21267 hours remaining, 208.285156 MB of memory in use. ENERGY: 3306000 622.3431 1837.5561 1725.2597 97.1864 -212250.1458 18155.3856 0.0000 0.0000 34428.6294 -155383.7856 298.5829 -189812.4149 -155284.5742 299.4953 -57.2549 -24.3266 561428.3131 -5.8769 -5.9401 PRESSURE: 3307000 -161.84 -271.474 -23.9103 -271.474 -31.4522 31.93 -23.9115 31.9301 -220.057 GPRESSURE: 3307000 -186.617 -285.017 -42.1854 -243.192 -5.06707 78.9422 -134.693 3.24449 -126.809 PRESSAVG: 3307000 -1.18262 2.87756 2.40825 2.87757 -7.0828 8.46328 2.40825 8.46329 17.1207 GPRESSAVG: 3307000 -1.24545 3.03632 2.19312 2.91159 -7.15632 8.21664 2.18745 8.48605 16.9372 TIMING: 3307000 CPU: 9060.76, 0.00257948/step Wall: 9060.76, 0.00257948/step, 1.21307 hours remaining, 208.285156 MB of memory in use. ENERGY: 3307000 654.5317 1813.1637 1727.7367 103.2280 -212165.7681 18186.2304 0.0000 0.0000 34435.2915 -155245.5861 298.6407 -189680.8776 -155149.9847 299.5049 -137.7831 -106.1642 563039.9386 2.9518 2.8452 PRESSURE: 3308000 -72.6157 -53.6875 -155.576 -53.687 188.475 19.8181 -155.576 19.8189 77.9621 GPRESSURE: 3308000 -16.7443 -99.6778 -252.026 23.5985 207.639 19.9893 -101.325 73.277 105.741 PRESSAVG: 3308000 -7.06246 22.8739 -21.1704 22.8739 -6.85758 7.80741 -21.1704 7.80747 7.24206 GPRESSAVG: 3308000 -7.18447 22.9947 -21.4143 22.2076 -6.75433 7.91405 -20.9243 8.03766 7.33379 TIMING: 3308000 CPU: 9063.33, 0.00256723/step Wall: 9063.33, 0.00256723/step, 1.2066 hours remaining, 208.285156 MB of memory in use. ENERGY: 3308000 580.8012 1756.3876 1726.9680 104.7675 -212352.8971 18310.7810 0.0000 0.0000 34886.0539 -154987.1378 302.5500 -189873.1918 -154890.7038 299.9089 64.6072 98.8786 562296.1505 -2.2260 -2.2017 LDB: ============= START OF LOAD BALANCING ============== 9067.35 LDB: ============== END OF LOAD BALANCING =============== 9067.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9067.36 LDB: ============= START OF LOAD BALANCING ============== 9067.61 LDB: Largest compute 5832 load 0.021005 is 17.6% of average load 0.119115 LDB: Average compute 0.001340 is 1.1% of average load 0.119115 LDB: TIME 9067.62 LOAD: AVG 0.119115 MAX 0.171491 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.734 MB LDB: TIME 9067.62 LOAD: AVG 0.119115 MAX 0.171491 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: TIME 9067.62 LOAD: AVG 0.119115 MAX 0.171491 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: ============== END OF LOAD BALANCING =============== 9067.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9067.62 PRESSURE: 3309000 14.612 -1.36486 -85.6665 -1.36533 -8.36943 74.8905 -85.6671 74.8911 -29.5456 GPRESSURE: 3309000 55.5422 -8.95351 -54.069 -31.4223 45.2617 56.7349 -30.6855 87.0221 -21.4112 PRESSAVG: 3309000 1.74788 -15.1872 -11.8522 -15.1872 -18.7803 31.9148 -11.8522 31.9147 7.48153 GPRESSAVG: 3309000 1.55524 -15.2743 -11.5522 -14.9226 -18.3819 31.213 -12.4829 32.3615 7.14401 TIMING: 3309000 CPU: 9065.91, 0.0025832/step Wall: 9065.91, 0.0025832/step, 1.21339 hours remaining, 210.734375 MB of memory in use. ENERGY: 3309000 601.5435 1787.3045 1725.1693 95.9050 -211993.4965 18239.2237 0.0000 0.0000 34582.1715 -154962.1791 299.9145 -189544.3506 -154871.9476 299.9166 -7.7677 26.4642 562347.2026 -3.1836 -3.2275 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: 3310000 -156.22 -141.74 -3.76201 -141.74 146.972 -106.626 -3.7619 -106.627 86.3827 GPRESSURE: 3310000 -142.352 -175.201 -47.9299 -141.129 139.951 -238.481 -25.6536 -60.455 176.824 PRESSAVG: 3310000 6.93976 -16.3722 17.5932 -16.3723 9.74674 9.03947 17.5932 9.03951 -26.2915 GPRESSAVG: 3310000 7.33546 -16.9639 17.5249 -16.148 9.66043 9.4583 17.7581 8.67393 -26.3155 TIMING: 3310000 CPU: 9068.52, 0.00260795/step Wall: 9068.52, 0.00260795/step, 1.22429 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: 3310000 575.2599 1821.2132 1721.0902 108.7601 -212619.4190 18369.7942 0.0000 0.0000 34762.5452 -155260.7563 301.4788 -190023.3014 -155168.2549 300.3141 25.7117 58.1411 562188.2190 -3.2017 -3.1065 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3310000 PRESSURE: 3311000 -116.875 166.042 86.9867 166.043 147.224 32.4728 86.9866 32.4749 56.4033 GPRESSURE: 3311000 -114.977 220.733 122.408 164.342 178.441 40.9052 149.501 27.6746 108.772 PRESSAVG: 3311000 11.8567 2.28909 9.08497 2.28906 -9.04278 -31.2235 9.08494 -31.2235 2.06886 GPRESSAVG: 3311000 11.7652 2.7019 9.22979 1.95866 -9.35888 -30.6316 9.23124 -31.4501 2.34173 TIMING: 3311000 CPU: 9071.1, 0.00257498/step Wall: 9071.1, 0.00257498/step, 1.20809 hours remaining, 211.062500 MB of memory in use. ENERGY: 3311000 652.1288 1750.0085 1709.2328 101.3159 -212233.0397 18290.7266 0.0000 0.0000 34431.1031 -155298.5240 298.6044 -189729.6271 -155212.2487 299.4504 28.9177 57.4116 560494.0591 1.6276 1.5827 PRESSURE: 3312000 71.5318 94.8512 69.1764 94.853 -35.4659 -7.05749 69.1764 -7.05706 -155.856 GPRESSURE: 3312000 78.282 92.2514 233.705 19.5021 -5.33433 83.9435 35.8695 -47.9818 -82.3192 PRESSAVG: 3312000 -19.7957 6.0006 -34.0749 6.00058 23.4906 -36.1237 -34.0749 -36.1237 -4.68657 GPRESSAVG: 3312000 -19.7237 5.99175 -33.7488 6.12129 23.5896 -35.76 -33.9988 -36.5506 -4.77395 TIMING: 3312000 CPU: 9073.67, 0.0025753/step Wall: 9073.67, 0.0025753/step, 1.20753 hours remaining, 211.062500 MB of memory in use. ENERGY: 3312000 642.2223 1791.2529 1720.7354 99.4494 -212639.5665 18254.5323 0.0000 0.0000 34466.5475 -155664.8266 298.9118 -190131.3742 -155579.5128 298.5717 -39.9301 -3.1239 560081.6763 -0.3306 -0.3027 LDB: ============= START OF LOAD BALANCING ============== 9077.7 LDB: ============== END OF LOAD BALANCING =============== 9077.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9077.7 LDB: ============= START OF LOAD BALANCING ============== 9077.96 LDB: Largest compute 5832 load 0.021889 is 18.4% of average load 0.119143 LDB: Average compute 0.001342 is 1.1% of average load 0.119143 LDB: TIME 9077.96 LOAD: AVG 0.119143 MAX 0.17319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.891 MB LDB: TIME 9077.97 LOAD: AVG 0.119143 MAX 0.17319 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.957 MB LDB: TIME 9077.97 LOAD: AVG 0.119143 MAX 0.17319 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9077.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9077.97 PRESSURE: 3313000 -91.163 51.96 -296.018 51.9616 -23.4148 -74.0419 -296.017 -74.0424 -200.521 GPRESSURE: 3313000 -78.9506 130.653 -219.078 -34.1008 57.3001 -53.3861 -283.014 -79.7359 -196.879 PRESSAVG: 3313000 27.851 -9.34648 -19.5378 -9.3465 -4.44853 5.01373 -19.5378 5.01378 -15.5772 GPRESSAVG: 3313000 28.1704 -9.68346 -20.4235 -9.30587 -4.8132 4.77652 -19.2391 5.50596 -15.6111 TIMING: 3313000 CPU: 9076.26, 0.00259025/step Wall: 9076.26, 0.00259025/step, 1.21382 hours remaining, 210.019531 MB of memory in use. ENERGY: 3313000 614.1869 1786.6718 1719.4827 105.3189 -212337.6771 18059.6394 0.0000 0.0000 34542.4980 -155509.8794 299.5705 -190052.3773 -155412.7822 298.2952 -105.0330 -72.8431 560805.6256 2.6084 2.5820 PRESSURE: 3314000 97.1893 -44.9726 -56.1691 -44.9721 -97.5381 -61.377 -56.1707 -61.3768 -32.5529 GPRESSURE: 3314000 155.98 -168.844 0.312561 63.1615 -85.8694 -128.31 3.74588 -10.0056 -3.82496 PRESSAVG: 3314000 -13.7554 28.5524 -24.5123 28.5524 4.45209 17.126 -24.5123 17.126 0.0140027 GPRESSAVG: 3314000 -13.9511 28.8408 -24.4098 28.5772 4.66875 17.1745 -24.8637 16.7091 0.0955129 TIMING: 3314000 CPU: 9078.84, 0.00257804/step Wall: 9078.84, 0.00257804/step, 1.20738 hours remaining, 210.222656 MB of memory in use. ENERGY: 3314000 558.4694 1759.7885 1732.7577 116.1469 -212411.1696 18308.2980 0.0000 0.0000 34556.1780 -155379.5312 299.6891 -189935.7092 -155281.8411 298.8408 -10.9672 22.0951 561642.7599 -3.0964 -3.0623 PRESSURE: 3315000 -71.6671 -31.0244 40.295 -31.0233 -225.843 -42.7178 40.2954 -42.7185 -25.6508 GPRESSURE: 3315000 1.33213 -25.1021 18.5666 -10.2252 -200.72 24.0721 58.5482 -73.9877 -27.755 PRESSAVG: 3315000 45.5066 -23.685 -8.89693 -23.685 -48.1461 -29.3553 -8.89694 -29.3553 7.57701 GPRESSAVG: 3315000 45.4852 -23.8901 -9.10723 -23.5697 -48.0342 -29.6735 -8.55957 -29.1989 7.49556 TIMING: 3315000 CPU: 9081.42, 0.00257924/step Wall: 9081.42, 0.00257924/step, 1.20723 hours remaining, 210.222656 MB of memory in use. ENERGY: 3315000 629.6526 1786.1327 1748.4926 102.9984 -212144.9248 18007.0681 0.0000 0.0000 34244.8554 -155625.7250 296.9891 -189870.5804 -155536.7525 298.5989 -107.7204 -75.7142 561368.0919 1.6458 1.6489 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 2.29367 48.1933 -56.2984 48.1922 -290.289 -196.819 -56.2989 -196.818 43.8793 GPRESSURE: 3316000 -2.79419 31.5802 -134.822 43.6009 -207.644 -224.226 4.01935 -189.024 68.0702 PRESSAVG: 3316000 -8.83157 -15.1072 -14.1585 -15.1072 20.7617 -20.3091 -14.1585 -20.3091 -7.39109 GPRESSAVG: 3316000 -9.23378 -14.7288 -13.665 -15.5515 20.9085 -20.2598 -14.2767 -20.4509 -7.26176 TIMING: 3316000 CPU: 9084.01, 0.00258701/step Wall: 9084.01, 0.00258701/step, 1.21015 hours remaining, 210.222656 MB of memory in use. ENERGY: 3316000 606.5767 1714.0959 1751.3734 92.1709 -212444.4173 18178.6636 0.0000 0.0000 34695.5280 -155406.0089 300.8976 -190101.5369 -155306.6054 298.6754 -81.3720 -47.4558 561597.3979 1.5130 1.4710 LDB: ============= START OF LOAD BALANCING ============== 9088.04 LDB: ============== END OF LOAD BALANCING =============== 9088.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9088.04 LDB: ============= START OF LOAD BALANCING ============== 9088.3 LDB: Largest compute 5832 load 0.020879 is 17.5% of average load 0.119139 LDB: Average compute 0.001346 is 1.1% of average load 0.119139 LDB: TIME 9088.3 LOAD: AVG 0.119139 MAX 0.171322 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.766 MB LDB: TIME 9088.3 LOAD: AVG 0.119139 MAX 0.171322 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: TIME 9088.3 LOAD: AVG 0.119139 MAX 0.171322 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9088.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9088.31 PRESSURE: 3317000 -137.606 -11.6863 -165.762 -11.6862 -4.38151 -116.712 -165.762 -116.711 -186.103 GPRESSURE: 3317000 -118.562 -19.3465 -238.897 -6.351 62.4377 -100.905 -141.423 -116.227 -173.312 PRESSAVG: 3317000 23.8572 1.54853 0.661495 1.54853 -18.5305 9.67973 0.661472 9.67979 0.621621 GPRESSAVG: 3317000 23.8726 1.42721 0.0511769 1.99352 -18.4595 10.0591 0.598309 9.36842 0.609759 TIMING: 3317000 CPU: 9086.6, 0.00259014/step Wall: 9086.6, 0.00259014/step, 1.21089 hours remaining, 208.277344 MB of memory in use. ENERGY: 3317000 597.2847 1829.0691 1733.5819 92.6553 -212523.3767 18229.7982 0.0000 0.0000 34588.0227 -155452.9649 299.9653 -190040.9876 -155359.7540 298.9327 -109.3633 -76.4789 562076.3552 1.9828 2.0076 PRESSURE: 3318000 12.5191 -30.3164 82.1736 -30.3155 70.339 17.6147 82.174 17.6131 154.101 GPRESSURE: 3318000 20.9909 -63.6229 -21.2313 53.5342 116.609 17.8973 129.915 22.6808 198.186 PRESSAVG: 3318000 -25.3905 -32.8389 -11.8643 -32.8388 -9.37917 10.3727 -11.8643 10.3727 35.6756 GPRESSAVG: 3318000 -25.8659 -32.838 -11.3648 -32.6405 -9.22822 10.0766 -11.7923 11.0161 35.8347 TIMING: 3318000 CPU: 9089.17, 0.00257641/step Wall: 9089.17, 0.00257641/step, 1.20376 hours remaining, 208.277344 MB of memory in use. ENERGY: 3318000 616.5834 1773.1927 1744.2351 101.6792 -212381.8673 18350.3501 0.0000 0.0000 34432.4857 -155363.3412 298.6164 -189795.8268 -155277.3550 298.9310 78.9864 111.9285 559907.6697 0.3020 0.2469 PRESSURE: 3319000 43.574 -102.894 -24.0676 -102.894 -85.8669 9.87867 -24.0682 9.87781 -6.48122 GPRESSURE: 3319000 74.5119 -75.0297 -44.7599 -56.0755 -65.2769 -7.51355 -25.3245 25.4094 39.3662 PRESSAVG: 3319000 9.90042 4.20006 21.9264 4.20007 -10.3249 -24.4544 21.9264 -24.4544 -7.52335 GPRESSAVG: 3319000 10.1258 4.30543 21.8896 3.77481 -10.5868 -24.6435 21.6321 -24.4542 -7.76349 TIMING: 3319000 CPU: 9091.74, 0.00256766/step Wall: 9091.74, 0.00256766/step, 1.19895 hours remaining, 208.277344 MB of memory in use. ENERGY: 3319000 573.7192 1811.5067 1720.8803 100.0287 -211956.6919 18051.0046 0.0000 0.0000 34702.6488 -154996.9036 300.9594 -189699.5524 -154899.4035 299.7781 -16.2580 16.2004 561384.0243 -2.6493 -2.7415 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3320000 WRITING COORDINATES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3320000 147.16 158.531 28.3432 158.531 -114.559 163.69 28.3436 163.69 -318.711 GPRESSURE: 3320000 192.273 117.73 49.694 185.56 -50.7337 214.779 33.6973 76.4064 -330.164 PRESSAVG: 3320000 22.6654 -12.0468 10.6819 -12.0468 -49.739 9.98945 10.6819 9.98944 35.2164 GPRESSAVG: 3320000 22.9558 -12.5426 10.4543 -11.4662 -50.0166 10.3296 10.9689 9.52815 35.101 TIMING: 3320000 CPU: 9094.36, 0.00262282/step Wall: 9094.36, 0.00262282/step, 1.22398 hours remaining, 208.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3320000 620.9794 1801.5314 1729.4516 106.2697 -211993.3792 18218.3042 0.0000 0.0000 34324.4291 -155192.4139 297.6792 -189516.8429 -155097.4457 300.1582 -95.3700 -62.8748 563394.1786 2.7143 2.6801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3320000 WRITING VELOCITIES TO RESTART FILE AT STEP 3320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9098.4 LDB: ============== END OF LOAD BALANCING =============== 9098.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9098.4 LDB: ============= START OF LOAD BALANCING ============== 9098.66 LDB: Largest compute 5785 load 0.019748 is 16.6% of average load 0.119184 LDB: Average compute 0.001345 is 1.1% of average load 0.119184 LDB: TIME 9098.66 LOAD: AVG 0.119184 MAX 0.171205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.824 MB LDB: TIME 9098.66 LOAD: AVG 0.119184 MAX 0.171205 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.828 MB LDB: TIME 9098.66 LOAD: AVG 0.119184 MAX 0.171205 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.828 MB LDB: ============== END OF LOAD BALANCING =============== 9098.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9098.67 PRESSURE: 3321000 -138.555 -8.29044 9.04346 -8.28964 312.727 -42.8007 9.04191 -42.8005 -118.026 GPRESSURE: 3321000 -119.744 -15.3142 43.9369 -30.835 346.406 -0.410903 -50.1737 -60.6958 -55.2707 PRESSAVG: 3321000 0.0990954 25.4555 -5.60115 25.4555 27.6498 29.4506 -5.60111 29.4506 -35.124 GPRESSAVG: 3321000 0.0756016 25.8745 -5.21786 25.0313 27.3619 29.5039 -6.05229 29.6591 -34.9771 TIMING: 3321000 CPU: 9096.96, 0.00259334/step Wall: 9096.96, 0.00259334/step, 1.20951 hours remaining, 210.414062 MB of memory in use. ENERGY: 3321000 587.1567 1787.4287 1741.9578 106.8130 -212303.6026 18219.7837 0.0000 0.0000 34432.6279 -155427.8347 298.6176 -189860.4626 -155334.1806 298.6956 18.7154 57.1304 560809.0044 -2.4584 -2.5132 PRESSURE: 3322000 -227.034 -33.0803 -241.159 -33.0792 -139.252 -8.53317 -241.159 -8.5346 48.0629 GPRESSURE: 3322000 -213.421 0.449296 -271.493 -4.40348 -142.351 8.02823 -160.392 -36.0501 136.339 PRESSAVG: 3322000 -19.0447 0.422372 -11.6466 0.42236 -23.9514 20.6326 -11.6466 20.6327 34.239 GPRESSAVG: 3322000 -19.0506 0.251839 -11.6208 0.384565 -23.8982 20.472 -11.5037 20.9261 34.0735 TIMING: 3322000 CPU: 9099.52, 0.00256796/step Wall: 9099.52, 0.00256796/step, 1.19696 hours remaining, 210.414062 MB of memory in use. ENERGY: 3322000 587.1383 1779.4480 1736.6339 109.4099 -212123.9726 18023.7662 0.0000 0.0000 34448.7155 -155438.8607 298.7571 -189887.5763 -155343.5275 299.4575 -106.0744 -73.1442 561744.1225 -2.9190 -2.9584 PRESSURE: 3323000 -80.4147 45.8191 171.02 45.8177 112.774 60.5456 171.021 60.5447 147.609 GPRESSURE: 3323000 -33.5248 -10.612 140.504 24.7339 152.277 -8.6693 139.209 45.278 165.742 PRESSAVG: 3323000 27.3297 6.79639 -16.6396 6.79641 -16.473 6.06707 -16.6396 6.06706 0.40517 GPRESSAVG: 3323000 26.9894 6.7946 -16.8671 6.88439 -16.7472 5.2709 -16.6653 6.04392 0.814995 TIMING: 3323000 CPU: 9102.09, 0.0025688/step Wall: 9102.09, 0.0025688/step, 1.19663 hours remaining, 210.414062 MB of memory in use. ENERGY: 3323000 618.5843 1685.9607 1751.2094 90.8491 -212666.0384 18606.0136 0.0000 0.0000 34289.7399 -155623.6814 297.3784 -189913.4214 -155534.3424 298.8328 59.9893 94.8315 562137.4893 3.7540 3.6857 PRESSURE: 3324000 238.172 14.1784 -28.0951 14.1778 30.1424 101.424 -28.0948 101.425 -215.187 GPRESSURE: 3324000 232.633 0.534197 -98.3441 71.4038 57.9367 78.6105 -22.6421 60.3907 -151.684 PRESSAVG: 3324000 23.5823 -5.43067 -25.1288 -5.43069 5.33068 1.77347 -25.1288 1.77347 -20.1234 GPRESSAVG: 3324000 23.7536 -5.5212 -25.1808 -5.26556 5.30039 2.06636 -25.2356 1.81961 -20.2903 TIMING: 3324000 CPU: 9104.66, 0.00256621/step Wall: 9104.66, 0.00256621/step, 1.19471 hours remaining, 210.414062 MB of memory in use. ENERGY: 3324000 599.1255 1798.2418 1743.7244 101.5024 -212642.3368 18329.0891 0.0000 0.0000 34433.5517 -155637.1019 298.6256 -190070.6537 -155537.3194 298.0194 17.7090 46.2952 560157.0286 2.9299 2.9212 LDB: ============= START OF LOAD BALANCING ============== 9108.69 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9108.69 LDB: =============== DONE WITH MIGRATION ================ 9108.69 LDB: ============= START OF LOAD BALANCING ============== 9108.95 LDB: Largest compute 5832 load 0.021158 is 17.8% of average load 0.119153 LDB: Average compute 0.001342 is 1.1% of average load 0.119153 LDB: TIME 9108.95 LOAD: AVG 0.119153 MAX 0.169368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.445 MB LDB: TIME 9108.95 LOAD: AVG 0.119153 MAX 0.169368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: TIME 9108.95 LOAD: AVG 0.119153 MAX 0.169368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.445 MB LDB: ============== END OF LOAD BALANCING =============== 9108.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9108.96 PRESSURE: 3325000 54.925 144.789 106.614 144.789 -208.238 -53.7157 106.613 -53.7165 45.9098 GPRESSURE: 3325000 79.283 152.292 49.857 86.2339 -187.29 -40.1786 163.026 -120.352 92.9407 PRESSAVG: 3325000 41.8579 17.5382 -26.1105 17.5382 -70.8467 8.29723 -26.1105 8.2972 23.4131 GPRESSAVG: 3325000 41.9045 17.3555 -26.2959 17.2155 -70.8157 8.22842 -25.8054 9.05267 23.2947 TIMING: 3325000 CPU: 9107.25, 0.00258949/step Wall: 9107.25, 0.00258949/step, 1.20483 hours remaining, 209.187500 MB of memory in use. ENERGY: 3325000 616.5597 1807.7275 1737.2965 100.3817 -212900.2802 18514.2004 0.0000 0.0000 34421.0737 -155703.0407 298.5174 -190124.1144 -155616.8713 298.2972 -35.8011 -5.0220 563572.6512 -1.8586 -1.8722 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 52.1329 -49.1392 99.2325 -49.1409 -5.28195 54.4509 99.2321 54.4515 -33.6628 GPRESSURE: 3326000 79.0842 -75.9733 151.346 -122 3.13619 115.978 46.4198 44.3318 27.2571 PRESSAVG: 3326000 32.0127 3.39334 -1.42938 3.39329 -9.66187 -11.5068 -1.42937 -11.5068 -9.9024 GPRESSAVG: 3326000 31.8516 4.09952 -1.15235 3.29739 -9.78359 -11.283 -1.71552 -12.079 -9.84829 TIMING: 3326000 CPU: 9109.86, 0.0026127/step Wall: 9109.86, 0.0026127/step, 1.21491 hours remaining, 209.187500 MB of memory in use. ENERGY: 3326000 608.3104 1769.4394 1751.9509 100.3903 -212493.5631 18382.9027 0.0000 0.0000 34368.9548 -155511.6145 298.0654 -189880.5694 -155423.1328 298.7412 4.3961 36.4925 562030.2297 4.1495 4.0733 PRESSURE: 3327000 -18.3993 27.2499 -159.719 27.2499 -129.797 20.1898 -159.718 20.1889 -76.634 GPRESSURE: 3327000 44.6068 -40.6522 -169.599 -0.99955 -127.162 27.9362 -211.301 -59.0284 -45.4638 PRESSAVG: 3327000 1.32847 -29.3732 9.45579 -29.3732 -4.05359 -11.3404 9.45581 -11.3404 0.373996 GPRESSAVG: 3327000 1.45474 -29.9489 9.69758 -29.0257 -3.80716 -11.3781 9.51408 -11.3114 0.175553 TIMING: 3327000 CPU: 9112.43, 0.00256517/step Wall: 9112.43, 0.00256517/step, 1.19209 hours remaining, 209.187500 MB of memory in use. ENERGY: 3327000 590.1627 1766.2783 1727.5585 111.1176 -212558.4124 18279.8398 0.0000 0.0000 34393.6936 -155689.7618 298.2799 -190083.4554 -155585.8750 298.4505 -74.9434 -42.6731 562086.3186 -0.7837 -0.7256 PRESSURE: 3328000 55.1673 -60.8763 -0.390673 -60.8769 -392.276 16.5232 -0.389535 16.5231 21.069 GPRESSURE: 3328000 53.7131 -63.4949 -33.1898 66.0211 -303.662 48.0135 -11.1429 62.7321 32.6354 PRESSAVG: 3328000 -17.8699 -4.76288 25.2905 -4.76287 0.745328 3.31399 25.2905 3.31403 26.6427 GPRESSAVG: 3328000 -18.2458 -4.5316 24.3563 -4.47883 1.0558 3.60055 25.6318 3.02452 26.5366 TIMING: 3328000 CPU: 9115, 0.00256931/step Wall: 9115, 0.00256931/step, 1.1933 hours remaining, 209.187500 MB of memory in use. ENERGY: 3328000 646.6061 1790.5820 1766.0099 105.7753 -212278.7469 18207.9477 0.0000 0.0000 34433.3156 -155328.5103 298.6236 -189761.8259 -155230.4354 298.7628 -105.3465 -72.4378 563057.0458 3.1727 3.1155 LDB: ============= START OF LOAD BALANCING ============== 9119.03 LDB: ============== END OF LOAD BALANCING =============== 9119.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9119.03 LDB: ============= START OF LOAD BALANCING ============== 9119.29 LDB: Largest compute 5832 load 0.019921 is 16.7% of average load 0.119103 LDB: Average compute 0.001339 is 1.1% of average load 0.119103 LDB: TIME 9119.29 LOAD: AVG 0.119103 MAX 0.172451 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.32 MB LDB: TIME 9119.29 LOAD: AVG 0.119103 MAX 0.172451 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: TIME 9119.29 LOAD: AVG 0.119103 MAX 0.172451 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9119.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9119.3 PRESSURE: 3329000 289.93 62.795 -125.945 62.795 -17.9399 -22.1238 -125.946 -22.1232 64.3115 GPRESSURE: 3329000 284.845 59.8033 -153.66 14.0025 34.002 -53.6573 -171.8 42.3363 120.665 PRESSAVG: 3329000 5.56217 26.3099 41.9521 26.3099 0.0653113 32.1941 41.952 32.1941 -6.3612 GPRESSAVG: 3329000 5.70859 26.3471 42.5854 25.7611 -0.36899 32.2996 41.8275 32.6779 -6.08412 TIMING: 3329000 CPU: 9117.59, 0.0025925/step Wall: 9117.59, 0.0025925/step, 1.20335 hours remaining, 209.441406 MB of memory in use. ENERGY: 3329000 575.1981 1793.7711 1728.0398 104.8822 -212546.1193 18373.9376 0.0000 0.0000 34767.1395 -155203.1511 301.5187 -189970.2906 -155110.0050 299.7103 112.1006 146.5042 561192.7810 -0.2446 -0.2482 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3330000 WRITING COORDINATES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3330000 -78.8761 -38.6838 141.336 -38.6859 -63.7581 -61.8494 141.334 -61.8506 73.6925 GPRESSURE: 3330000 -39.1701 13.8496 133.777 22.5058 -18.3983 3.85662 148.885 -99.11 92.7703 PRESSAVG: 3330000 14.607 -6.78854 1.84311 -6.78851 -3.49611 -22.6753 1.84312 -22.6752 -4.85097 GPRESSAVG: 3330000 14.8026 -6.93586 1.9227 -6.38002 -3.51849 -22.8733 1.97447 -23.1334 -5.04058 TIMING: 3330000 CPU: 9120.16, 0.00257611/step Wall: 9120.16, 0.00257611/step, 1.19503 hours remaining, 209.769531 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: 3330000 613.1642 1788.1159 1767.2864 95.3877 -212413.6150 18316.3985 0.0000 0.0000 34394.7901 -155438.4722 298.2895 -189833.2623 -155341.2913 299.3421 -22.9805 11.7339 561840.8937 2.0866 2.0812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3330000 WRITING VELOCITIES TO RESTART FILE AT STEP 3330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3331000 -131.999 124.401 -227.921 124.399 -399.798 -0.989598 -227.921 -0.989052 -181.232 GPRESSURE: 3331000 -147.834 65.2207 -231.953 51.7964 -282.787 -33.2741 -279.604 -91.1451 -169.24 PRESSAVG: 3331000 33.3472 -22.354 24.114 -22.354 -10.6729 0.441542 24.114 0.441561 -10.1209 GPRESSAVG: 3331000 33.0825 -22.8553 24.0956 -21.813 -10.7652 0.125114 24.2221 0.456942 -9.8125 TIMING: 3331000 CPU: 9124.54, 0.00437224/step Wall: 9124.54, 0.00437224/step, 2.02702 hours remaining, 209.769531 MB of memory in use. ENERGY: 3331000 614.0236 1817.7264 1715.5684 89.9746 -211915.4911 17880.3130 0.0000 0.0000 34696.1380 -155101.7471 300.9029 -189797.8850 -155000.3603 299.3031 -237.6764 -199.9539 563935.5563 4.1845 4.1683 PRESSURE: 3332000 17.9392 118.794 53.7012 118.793 -32.3866 -80.1181 53.7007 -80.1164 -107.658 GPRESSURE: 3332000 52.0312 97.9804 36.9439 103.897 13.1307 -65.1369 57.0151 -24.5766 -83.763 PRESSAVG: 3332000 3.85856 15.913 -21.6705 15.913 13.2953 -20.3169 -21.6705 -20.3169 -13.4676 GPRESSAVG: 3332000 3.9857 16.2427 -21.7316 15.2578 13.1297 -20.1794 -21.7549 -20.2141 -13.5926 TIMING: 3332000 CPU: 9127.11, 0.00257133/step Wall: 9127.11, 0.00257133/step, 1.19138 hours remaining, 209.769531 MB of memory in use. ENERGY: 3332000 607.2520 1777.3107 1713.4333 105.9684 -212369.8623 18162.1793 0.0000 0.0000 34381.1519 -155622.5667 298.1712 -190003.7185 -155534.0315 298.5902 -40.7019 -6.2004 560949.7127 1.2287 1.1742 LDB: ============= START OF LOAD BALANCING ============== 9131.14 LDB: ============== END OF LOAD BALANCING =============== 9131.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9131.14 LDB: ============= START OF LOAD BALANCING ============== 9131.4 LDB: Largest compute 5832 load 0.020355 is 17.1% of average load 0.119041 LDB: Average compute 0.001340 is 1.1% of average load 0.119041 LDB: TIME 9131.4 LOAD: AVG 0.119041 MAX 0.172423 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 9131.4 LOAD: AVG 0.119041 MAX 0.172423 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: TIME 9131.4 LOAD: AVG 0.119041 MAX 0.172423 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: ============== END OF LOAD BALANCING =============== 9131.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9131.41 PRESSURE: 3333000 103.228 121.358 -9.5177 121.358 214.687 179.093 -9.51765 179.093 -155.877 GPRESSURE: 3333000 173.199 147.109 -41.1611 93.5621 217.956 121.777 62.8553 95.5754 -131.733 PRESSAVG: 3333000 -27.6012 -4.03247 9.05486 -4.0325 18.0797 15.1683 9.05484 15.1683 -11.7497 GPRESSAVG: 3333000 -27.5577 -3.96577 9.02823 -3.94254 18.1712 15.3281 8.86282 15.1645 -12.1417 TIMING: 3333000 CPU: 9129.69, 0.00258721/step Wall: 9129.69, 0.00258721/step, 1.19802 hours remaining, 209.960938 MB of memory in use. ENERGY: 3333000 587.9294 1801.0608 1735.1925 109.9121 -212443.9717 18295.8508 0.0000 0.0000 34242.2634 -155671.7627 296.9667 -189914.0262 -155579.7508 298.7558 54.0127 86.4740 560788.0772 -7.0904 -7.1761 PRESSURE: 3334000 -210.776 65.604 -164.958 65.6039 -199.551 -62.8184 -164.959 -62.818 -146.548 GPRESSURE: 3334000 -176.922 95.333 -188.018 95.4954 -164.067 101.558 -168.533 -153.627 -115.847 PRESSAVG: 3334000 6.33753 18.9958 42.192 18.9957 29.2258 0.195467 42.192 0.19541 -15.4683 GPRESSAVG: 3334000 6.42473 19.2666 42.6779 19.1592 29.0788 0.378895 42.5215 0.0062342 -15.4139 TIMING: 3334000 CPU: 9132.27, 0.00257767/step Wall: 9132.27, 0.00257767/step, 1.19289 hours remaining, 210.164062 MB of memory in use. ENERGY: 3334000 659.1899 1775.4579 1737.8293 94.9548 -212305.2432 18239.1095 0.0000 0.0000 34592.3918 -155206.3101 300.0032 -189798.7018 -155122.7896 299.1824 -185.6252 -152.2784 564687.3153 6.6983 6.6965 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3335000 WRITING COORDINATES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3335000 -221.463 -142.99 -112.704 -142.99 -1.04756 -51.9555 -112.705 -51.9559 -131.475 GPRESSURE: 3335000 -153.362 -199.114 -26.9308 -159.195 -25.3175 -37.8789 -161.833 -121.838 -77.6259 PRESSAVG: 3335000 -0.0900337 26.1331 -1.73629 26.1331 12.0841 -8.16964 -1.73629 -8.16966 2.05902 GPRESSAVG: 3335000 -0.514112 25.8012 -1.89841 25.9089 12.4705 -8.36976 -1.65022 -8.46922 2.08171 TIMING: 3335000 CPU: 9134.91, 0.00263264/step Wall: 9134.91, 0.00263264/step, 1.2176 hours remaining, 210.289062 MB of memory in use. ENERGY: 3335000 581.5850 1763.8452 1733.7776 95.4374 -212265.0579 18235.0011 0.0000 0.0000 34588.8093 -155266.6024 299.9721 -189855.4117 -155165.5631 298.9690 -117.9953 -85.4352 563427.9110 4.6844 4.6793 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3335000 PRESSURE: 3336000 121.093 -28.664 138.003 -28.6656 5.8577 -19.8469 138.003 -19.8465 -113.34 GPRESSURE: 3336000 104.919 -138.698 173.916 36.7378 41.6894 -13.0156 154.703 -32.1901 -37.7318 PRESSAVG: 3336000 -9.24531 -22.4509 12.125 -22.4509 4.58671 -21.5065 12.125 -21.5065 2.95858 GPRESSAVG: 3336000 -9.15169 -22.5979 11.7449 -22.198 4.50766 -21.2809 12.4837 -21.1773 3.22652 TIMING: 3336000 CPU: 9137.49, 0.00258355/step Wall: 9137.49, 0.00258355/step, 1.19418 hours remaining, 210.289062 MB of memory in use. ENERGY: 3336000 600.1677 1750.5772 1711.1600 99.7718 -212684.5381 18516.2977 0.0000 0.0000 34607.8950 -155398.6688 300.1376 -190006.5638 -155306.8913 299.5459 4.5368 36.2921 561572.3221 -0.5667 -0.4725 LDB: ============= START OF LOAD BALANCING ============== 9141.52 LDB: ============== END OF LOAD BALANCING =============== 9141.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9141.52 LDB: ============= START OF LOAD BALANCING ============== 9141.78 LDB: Largest compute 5832 load 0.019702 is 16.5% of average load 0.119154 LDB: Average compute 0.001337 is 1.1% of average load 0.119154 LDB: TIME 9141.78 LOAD: AVG 0.119154 MAX 0.170379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.828 MB LDB: TIME 9141.78 LOAD: AVG 0.119154 MAX 0.170379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 9141.78 LOAD: AVG 0.119154 MAX 0.170379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: ============== END OF LOAD BALANCING =============== 9141.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9141.79 PRESSURE: 3337000 -211.733 90.8276 -45.2247 90.8274 -189.66 -16.7571 -45.2246 -16.7567 -176.58 GPRESSURE: 3337000 -109.211 83.0524 20.9781 43.3033 -179.877 -15.6228 -44.8772 36.6799 -194.439 PRESSAVG: 3337000 -15.7756 -32.712 4.5738 -32.712 16.953 8.23662 4.57377 8.23664 14.1427 GPRESSAVG: 3337000 -15.3658 -32.3668 4.76654 -32.8563 17.0955 8.23635 4.24716 7.92641 13.7358 TIMING: 3337000 CPU: 9140.07, 0.00258095/step Wall: 9140.07, 0.00258095/step, 1.19225 hours remaining, 210.335938 MB of memory in use. ENERGY: 3337000 608.8428 1794.2203 1722.4297 107.6715 -212210.1375 18080.4056 0.0000 0.0000 34416.8841 -155479.6835 298.4811 -189896.5675 -155382.8569 298.5557 -192.6577 -161.1756 562734.2295 5.1067 5.1552 PRESSURE: 3338000 475.151 151.517 57.284 151.518 168.024 -128.642 57.285 -128.643 118.509 GPRESSURE: 3338000 498.02 124.595 95.6163 74.5961 181.105 -73.1172 97.3587 -61.4675 168.566 PRESSAVG: 3338000 32.4339 22.5179 -8.33667 22.5179 -0.516271 1.48349 -8.33666 1.48344 -21.007 GPRESSAVG: 3338000 32.3978 22.1783 -8.28123 22.7123 -0.769135 1.07207 -8.43326 1.70112 -20.9616 TIMING: 3338000 CPU: 9142.64, 0.0025673/step Wall: 9142.64, 0.0025673/step, 1.18524 hours remaining, 210.335938 MB of memory in use. ENERGY: 3338000 560.5403 1815.4771 1731.8732 97.7222 -212929.1721 18674.1630 0.0000 0.0000 34445.6216 -155603.7747 298.7303 -190049.3963 -155507.4521 298.4605 253.8946 282.5637 559504.0539 3.6369 3.5557 PRESSURE: 3339000 -51.6393 -8.6187 -126.378 -8.61748 -113.92 -13.0806 -126.38 -13.0792 -34.84 GPRESSURE: 3339000 -16.7045 60.9549 -216.468 -29.0977 -86.9673 -95.4043 -86.9366 8.15812 -4.18037 PRESSAVG: 3339000 46.3765 4.26489 -7.63655 4.26495 -19.9426 9.84427 -7.63655 9.84426 -19.8429 GPRESSAVG: 3339000 45.9274 3.97248 -8.03474 4.58346 -19.702 10.1924 -7.35079 10.1308 -19.6651 TIMING: 3339000 CPU: 9145.21, 0.00257212/step Wall: 9145.21, 0.00257212/step, 1.18675 hours remaining, 210.335938 MB of memory in use. ENERGY: 3339000 604.4172 1766.8270 1740.7296 97.9797 -212643.5753 18263.7829 0.0000 0.0000 34344.6138 -155825.2252 297.8543 -190169.8390 -155729.8777 297.7674 -66.7999 -35.9507 561721.9644 2.1970 2.1868 PRESSURE: 3340000 -159.012 5.15702 14.5095 5.15722 -108.436 -164.678 14.5094 -164.678 -346.395 GPRESSURE: 3340000 -125.222 -79.7364 3.41081 -31.7261 -80.1389 -85.123 -4.71961 -150.429 -319.413 PRESSAVG: 3340000 -22.5556 3.23725 27.4974 3.23726 4.76209 23.2126 27.4974 23.2126 16.9145 GPRESSAVG: 3340000 -22.458 3.38723 28.3994 2.83003 4.73247 23.3666 27.0869 22.4544 17.0102 TIMING: 3340000 CPU: 9147.78, 0.00257183/step Wall: 9147.78, 0.00257183/step, 1.1859 hours remaining, 210.335938 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: 3340000 607.7929 1823.4294 1744.3552 95.0873 -212289.9635 18014.3342 0.0000 0.0000 34564.8958 -155440.0687 299.7647 -190004.9645 -155356.6521 298.4227 -204.6142 -174.9247 563636.2132 -0.2930 -0.2384 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3340000 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 LDB: ============= START OF LOAD BALANCING ============== 9151.84 LDB: ============== END OF LOAD BALANCING =============== 9151.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9151.84 LDB: ============= START OF LOAD BALANCING ============== 9152.1 LDB: Largest compute 5832 load 0.019425 is 16.3% of average load 0.119103 LDB: Average compute 0.001338 is 1.1% of average load 0.119103 LDB: TIME 9152.1 LOAD: AVG 0.119103 MAX 0.17166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.188 MB LDB: TIME 9152.1 LOAD: AVG 0.119103 MAX 0.17166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: TIME 9152.11 LOAD: AVG 0.119103 MAX 0.17166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: ============== END OF LOAD BALANCING =============== 9152.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9152.11 PRESSURE: 3341000 -181.539 -127.176 -70.271 -127.177 -306.575 120.543 -70.2702 120.544 -357.278 GPRESSURE: 3341000 -212.169 -173.683 -96.9556 -137.417 -242.262 104.582 -19.4836 93.9514 -296.12 PRESSAVG: 3341000 21.8032 4.17543 17.8847 4.17545 -7.78628 -3.37715 17.8847 -3.37713 -20.5127 GPRESSAVG: 3341000 21.9417 4.19291 17.9382 3.90711 -7.86359 -3.38779 17.718 -3.39563 -20.595 TIMING: 3341000 CPU: 9150.4, 0.00261711/step Wall: 9150.4, 0.00261711/step, 1.20605 hours remaining, 209.558594 MB of memory in use. ENERGY: 3341000 598.2097 1789.1623 1740.6932 97.9531 -211440.1484 17655.0743 0.0000 0.0000 34336.1167 -155222.9390 297.7806 -189559.0557 -155127.5522 298.8707 -281.7975 -250.1838 561946.9188 -2.1653 -2.1723 PRESSURE: 3342000 -119.683 -303.832 -38.3413 -303.832 -335.778 -69.6597 -38.3422 -69.6611 -166.368 GPRESSURE: 3342000 -114.927 -295 62.0798 -270.933 -220.872 -76.0344 -11.7898 -75.7299 -184.939 PRESSAVG: 3342000 -1.84834 9.88903 -21.3126 9.88902 13.14 39.076 -21.3126 39.076 -17.4408 GPRESSAVG: 3342000 -2.01479 9.79004 -21.1721 10.5135 13.3307 38.9595 -21.2228 39.4465 -17.593 TIMING: 3342000 CPU: 9152.96, 0.00256457/step Wall: 9152.96, 0.00256457/step, 1.18113 hours remaining, 209.757812 MB of memory in use. ENERGY: 3342000 656.6784 1812.0698 1739.1945 103.4986 -211776.7449 17990.1712 0.0000 0.0000 34409.0260 -155066.1064 298.4129 -189475.1323 -154977.7486 299.3929 -207.2763 -173.5794 562543.4895 -2.0497 -2.0924 PRESSURE: 3343000 -108.396 -159.944 53.7465 -159.944 19.8043 -8.59069 53.7462 -8.59117 -407.647 GPRESSURE: 3343000 -84.1919 -59.3044 132.721 -155.505 20.1716 -6.07803 33.1037 40.2145 -352.092 PRESSAVG: 3343000 -1.75621 -15.1279 -13.0517 -15.1279 12.4978 29.1164 -13.0517 29.1164 0.359362 GPRESSAVG: 3343000 -1.61064 -15.4468 -12.9999 -15.1686 12.4361 28.9218 -13.1105 29.0268 0.276626 TIMING: 3343000 CPU: 9155.53, 0.00257193/step Wall: 9155.53, 0.00257193/step, 1.1838 hours remaining, 209.757812 MB of memory in use. ENERGY: 3343000 612.8201 1817.1113 1737.1511 109.1441 -212076.1448 17940.6958 0.0000 0.0000 34248.6138 -155610.6085 297.0217 -189859.2223 -155516.1632 299.3065 -165.4131 -138.7040 561135.3033 3.7003 3.7007 PRESSURE: 3344000 -49.3286 91.3284 -112.612 91.3285 -251.851 -9.16711 -112.612 -9.16811 -70.1979 GPRESSURE: 3344000 5.50645 140.039 -32.7822 14.7654 -298.632 15.6287 -172.49 11.302 12.6089 PRESSAVG: 3344000 30.5785 2.21628 1.04414 2.21626 -33.8434 -8.67418 1.04412 -8.67415 20.7118 GPRESSAVG: 3344000 30.6861 2.60443 0.698811 1.79514 -34.2414 -8.39983 1.83761 -9.12624 20.9648 TIMING: 3344000 CPU: 9158.11, 0.00257152/step Wall: 9158.11, 0.00257152/step, 1.1829 hours remaining, 209.757812 MB of memory in use. ENERGY: 3344000 621.8046 1729.1679 1752.1915 91.4816 -212287.5428 18231.9294 0.0000 0.0000 34502.6903 -155358.2775 299.2252 -189860.9678 -155270.2558 299.2931 -123.7925 -93.5054 561757.2968 5.8156 5.8032 LDB: ============= START OF LOAD BALANCING ============== 9162.13 LDB: ============== END OF LOAD BALANCING =============== 9162.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9162.14 LDB: ============= START OF LOAD BALANCING ============== 9162.39 LDB: Largest compute 5832 load 0.019629 is 16.5% of average load 0.119113 LDB: Average compute 0.001338 is 1.1% of average load 0.119113 LDB: TIME 9162.4 LOAD: AVG 0.119113 MAX 0.170091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.219 MB LDB: TIME 9162.4 LOAD: AVG 0.119113 MAX 0.170091 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: TIME 9162.4 LOAD: AVG 0.119113 MAX 0.170091 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9162.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9162.4 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: 3345000 105.884 -76.975 19.1261 -76.974 -67.453 -44.2936 19.1258 -44.2933 -26.2437 GPRESSURE: 3345000 148.062 -128.56 -25.5215 -86.5936 -44.5864 -66.9367 20.3829 -22.2427 -2.52928 PRESSAVG: 3345000 -0.557923 15.8518 -19.882 15.8518 -23.5215 17.002 -19.882 17.002 19.7292 GPRESSAVG: 3345000 -0.543833 15.658 -19.8827 16.4805 -23.5821 16.6861 -19.9839 17.4324 19.6136 TIMING: 3345000 CPU: 9160.71, 0.0026069/step Wall: 9160.71, 0.0026069/step, 1.19845 hours remaining, 210.605469 MB of memory in use. ENERGY: 3345000 595.8801 1801.4484 1708.7524 98.8091 -211942.4988 18265.0306 0.0000 0.0000 34439.2444 -155033.3338 298.6750 -189472.5782 -154945.4024 299.9192 4.0625 33.6489 563712.2307 -1.4501 -1.5041 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3345000 PRESSURE: 3346000 74.3742 61.8256 -64.9726 61.8256 76.3843 24.6693 -64.972 24.6686 15.6982 GPRESSURE: 3346000 156.368 35.7595 -11.7619 46.469 83.9181 84.3383 -139.84 -75.6209 25.2656 PRESSAVG: 3346000 -4.31433 -4.37664 -7.58882 -4.37663 23.8974 26.824 -7.58883 26.824 -13.088 GPRESSAVG: 3346000 -4.64503 -4.09568 -7.42034 -4.67348 24.0498 26.7472 -7.70186 27.12 -12.9752 TIMING: 3346000 CPU: 9186.25, 0.025535/step Wall: 9186.25, 0.025535/step, 11.7319 hours remaining, 210.605469 MB of memory in use. ENERGY: 3346000 597.4741 1825.5959 1756.7666 96.3856 -212451.5840 18528.0665 0.0000 0.0000 34621.8177 -155025.4776 300.2584 -189647.2953 -154930.9075 299.9070 55.4856 88.5172 562746.2912 2.1650 2.1432 PRESSURE: 3347000 -305.145 -78.2142 -70.4459 -78.2145 -28.5599 -111.131 -70.4457 -111.131 121.994 GPRESSURE: 3347000 -228.519 -38.6791 -65.4705 -44.2702 -26.5349 -114.332 -36.4276 -130.516 138.106 PRESSAVG: 3347000 -6.32404 -19.0034 -14.3165 -19.0034 35.8652 3.1061 -14.3165 3.10608 -18.6804 GPRESSAVG: 3347000 -6.20497 -19.3392 -14.7046 -18.4948 35.6334 3.05373 -14.335 2.29405 -18.6996 TIMING: 3347000 CPU: 9188.82, 0.00257399/step Wall: 9188.82, 0.00257399/step, 1.18189 hours remaining, 210.605469 MB of memory in use. ENERGY: 3347000 635.9888 1837.1561 1753.2138 92.0177 -212250.6192 18186.3583 0.0000 0.0000 34558.9355 -155186.9489 299.7130 -189745.8844 -155098.4699 299.4851 -70.5703 -38.9824 562185.3297 3.6202 3.5763 PRESSURE: 3348000 -105.783 101.301 188.511 101.301 -258.523 -64.4921 188.51 -64.4932 -451.046 GPRESSURE: 3348000 -98.8185 134.639 252.223 144.598 -219.106 -77.618 86.9716 2.23264 -413.738 PRESSAVG: 3348000 -7.39119 35.1442 -11.9702 35.1441 67.437 2.98299 -11.9701 2.98302 -55.041 GPRESSAVG: 3348000 -7.68888 35.4081 -11.775 34.877 67.6261 2.87763 -12.1631 3.45404 -54.9929 TIMING: 3348000 CPU: 9191.4, 0.00257419/step Wall: 9191.4, 0.00257419/step, 1.18127 hours remaining, 210.605469 MB of memory in use. ENERGY: 3348000 621.4843 1786.9374 1750.2755 105.3120 -211769.1441 17707.7409 0.0000 0.0000 34610.1751 -155187.2188 300.1574 -189797.3939 -155097.2853 300.6374 -271.7841 -243.8877 562011.6266 1.6683 1.6481 LDB: ============= START OF LOAD BALANCING ============== 9195.42 LDB: ============== END OF LOAD BALANCING =============== 9195.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9195.43 LDB: ============= START OF LOAD BALANCING ============== 9195.68 LDB: Largest compute 5785 load 0.019803 is 16.6% of average load 0.119133 LDB: Average compute 0.001343 is 1.1% of average load 0.119133 LDB: TIME 9195.69 LOAD: AVG 0.119133 MAX 0.170462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 9195.69 LOAD: AVG 0.119133 MAX 0.170462 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.949 MB LDB: TIME 9195.69 LOAD: AVG 0.119133 MAX 0.170462 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.949 MB LDB: ============== END OF LOAD BALANCING =============== 9195.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9195.69 PRESSURE: 3349000 62.4127 61.3943 3.77111 61.3931 -93.86 -69.3265 3.77135 -69.3259 -15.0547 GPRESSURE: 3349000 120.493 28.4162 51.9508 117.629 -50.6548 -73.5862 -110.206 -84.4384 -35.0057 PRESSAVG: 3349000 -18.6032 16.4598 27.5175 16.4598 14.9932 2.6587 27.5175 2.65865 -12.4697 GPRESSAVG: 3349000 -18.3086 16.4073 27.6948 16.2445 14.5292 2.94229 27.7211 2.66117 -12.5716 TIMING: 3349000 CPU: 9193.98, 0.00258595/step Wall: 9193.98, 0.00258595/step, 1.18595 hours remaining, 208.937500 MB of memory in use. ENERGY: 3349000 610.5724 1804.1290 1758.9208 111.6996 -212490.3743 18271.9936 0.0000 0.0000 34283.0614 -155649.9975 297.3205 -189933.0589 -155562.3617 299.0419 -15.5007 11.6107 561594.8729 -5.3599 -5.4503 PRESSURE: 3350000 -21.6596 -88.6322 72.742 -88.6318 223.859 -92.9848 72.741 -92.9847 -172.33 GPRESSURE: 3350000 -64.0836 -65.449 104.1 -72.7499 249.946 -154.764 12.8357 -82.5029 -56.6212 PRESSAVG: 3350000 8.21938 -9.89726 8.56497 -9.89725 -10.433 -7.05818 8.56498 -7.05814 5.31792 GPRESSAVG: 3350000 8.37516 -9.49801 8.52008 -10.4292 -10.3299 -6.64689 8.66071 -7.60225 5.01709 TIMING: 3350000 CPU: 9196.56, 0.00258159/step Wall: 9196.56, 0.00258159/step, 1.18323 hours remaining, 208.937500 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: 3350000 562.4965 1794.6885 1747.7825 104.5945 -212211.8547 18283.7537 0.0000 0.0000 34286.0076 -155432.5314 297.3460 -189718.5390 -155337.1384 298.2184 9.9562 43.0805 562437.8279 1.0348 1.0208 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 -89.7721 -54.9857 53.0445 -54.9851 -185.924 22.6579 53.0456 22.658 141.214 GPRESSURE: 3351000 -97.6933 -51.6339 120.634 -43.4877 -145.047 21.9056 -20.0893 -59.4889 206.795 PRESSAVG: 3351000 15.7245 -8.67963 8.60268 -8.67963 3.0788 -0.380529 8.60267 -0.380512 -13.3091 GPRESSAVG: 3351000 15.6304 -9.24916 8.62609 -8.46461 2.98031 -0.384231 8.40206 -0.638586 -13.2381 TIMING: 3351000 CPU: 9199.16, 0.00260077/step Wall: 9199.16, 0.00260077/step, 1.1913 hours remaining, 209.062500 MB of memory in use. ENERGY: 3351000 572.6014 1749.7962 1753.2255 105.3018 -212339.7122 18087.1619 0.0000 0.0000 34693.2574 -155378.3681 300.8779 -190071.6255 -155280.0586 299.3053 -44.8271 -11.9815 561620.5183 1.8314 1.7909 PRESSURE: 3352000 73.8142 48.0778 -1.80111 48.0786 104.536 37.816 -1.80157 37.8142 141.37 GPRESSURE: 3352000 137.127 123.065 -8.58468 -17.3638 98.1398 66.7743 13.4746 -37.3341 184.505 PRESSAVG: 3352000 6.76113 5.06617 -15.8747 5.06615 1.54181 -11.8273 -15.8748 -11.8274 -11.3292 GPRESSAVG: 3352000 6.63612 5.28009 -16.1787 4.79236 1.487 -11.9813 -15.5487 -11.4891 -11.3137 TIMING: 3352000 CPU: 9201.74, 0.00257669/step Wall: 9201.74, 0.00257669/step, 1.17955 hours remaining, 209.062500 MB of memory in use. ENERGY: 3352000 597.9207 1778.2140 1749.9660 96.8088 -212648.6527 18552.9478 0.0000 0.0000 34507.9464 -155364.8490 299.2708 -189872.7955 -155268.8559 299.5835 106.5735 139.9240 561227.9136 -1.0088 -1.0635 LDB: ============= START OF LOAD BALANCING ============== 9205.77 LDB: ============== END OF LOAD BALANCING =============== 9205.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9205.77 LDB: ============= START OF LOAD BALANCING ============== 9206.03 LDB: Largest compute 5785 load 0.021438 is 18.0% of average load 0.119109 LDB: Average compute 0.001346 is 1.1% of average load 0.119109 LDB: TIME 9206.03 LOAD: AVG 0.119109 MAX 0.169989 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.414 MB LDB: TIME 9206.03 LOAD: AVG 0.119109 MAX 0.169989 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: TIME 9206.03 LOAD: AVG 0.119109 MAX 0.169989 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9206.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9206.04 PRESSURE: 3353000 -53.2894 -38.9775 -128.33 -38.977 222.952 55.3503 -128.331 55.3511 -168.038 GPRESSURE: 3353000 -7.98858 -58.5705 -99.9655 -16.2545 244.119 46.0822 -160.749 -40.0245 -146.706 PRESSAVG: 3353000 -27.1933 -7.35354 -12.9751 -7.35352 40.2611 17.8252 -12.9751 17.8252 -6.98081 GPRESSAVG: 3353000 -27.3777 -7.76476 -12.4495 -6.96623 40.3779 17.5423 -12.9707 17.7273 -7.0536 TIMING: 3353000 CPU: 9204.32, 0.0025806/step Wall: 9204.32, 0.0025806/step, 1.18062 hours remaining, 208.621094 MB of memory in use. ENERGY: 3353000 603.2959 1773.4561 1737.9963 100.6448 -212287.1319 18237.3463 0.0000 0.0000 34379.6751 -155454.7174 298.1584 -189834.3925 -155369.4386 299.0506 0.5414 29.8082 561623.2330 2.0290 1.9822 PRESSURE: 3354000 112.14 -102.278 54.5646 -102.277 78.2036 -153.397 54.5654 -153.397 117.25 GPRESSURE: 3354000 118.198 43.4377 12.5079 -157.876 129.036 -71.8987 65.9736 -19.2164 147.902 PRESSAVG: 3354000 11.9716 -20.4369 34.0851 -20.4369 -0.835545 0.643184 34.0851 0.643176 2.95583 GPRESSAVG: 3354000 11.9066 -20.1165 33.8649 -20.5823 -0.886866 0.980891 33.9042 0.757767 2.91126 TIMING: 3354000 CPU: 9206.89, 0.00257175/step Wall: 9206.89, 0.00257175/step, 1.17586 hours remaining, 208.824219 MB of memory in use. ENERGY: 3354000 593.0421 1867.3159 1720.2292 101.7634 -212346.8163 18275.3088 0.0000 0.0000 34523.4842 -155265.6727 299.4056 -189789.1569 -155170.1382 298.6630 102.5313 131.7121 560577.2845 4.6973 4.6437 PRESSURE: 3355000 -31.4661 -91.5993 -108.649 -91.5996 -161.634 -143.525 -108.649 -143.524 28.2383 GPRESSURE: 3355000 6.53176 -140.605 -147.47 -11.5721 -156.033 -27.095 -33.7541 -239.795 93.4674 PRESSAVG: 3355000 -25.8022 -22.3929 11.4977 -22.3928 16.8774 -21.5447 11.4977 -21.5447 11.2455 GPRESSAVG: 3355000 -25.7324 -22.4596 11.4896 -22.5553 16.9889 -21.5317 11.549 -21.3191 11.0573 TIMING: 3355000 CPU: 9209.45, 0.00255927/step Wall: 9209.45, 0.00255927/step, 1.16944 hours remaining, 208.824219 MB of memory in use. ENERGY: 3355000 596.6565 1843.0772 1751.2564 97.8454 -212468.9478 18278.2290 0.0000 0.0000 34815.2859 -155086.5974 301.9362 -189901.8832 -154991.8342 299.7742 -54.9540 -18.6780 561202.7355 0.7735 0.7713 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3355000 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: 3356000 60.9099 20.576 15.694 20.576 85.8363 -47.7374 15.6946 -47.7375 -222.994 GPRESSURE: 3356000 80.0689 18.5622 -30.5021 16.0771 109.165 -4.2223 64.8807 -111.988 -177.6 PRESSAVG: 3356000 -17.1393 -10.5481 16.4316 -10.5481 9.05675 -39.9593 16.4316 -39.9593 10.6748 GPRESSAVG: 3356000 -17.1754 -10.7954 16.3769 -10.4117 9.32015 -39.914 16.4806 -40.4529 10.6651 TIMING: 3356000 CPU: 9212.14, 0.00269128/step Wall: 9212.14, 0.00269128/step, 1.22902 hours remaining, 208.824219 MB of memory in use. ENERGY: 3356000 619.4500 1827.0448 1718.8752 107.1944 -212454.2797 18174.5931 0.0000 0.0000 34548.0397 -155459.0824 299.6185 -190007.1221 -155363.2786 299.8766 -25.4159 3.8782 559648.9606 0.8641 0.9366 LDB: ============= START OF LOAD BALANCING ============== 9216.17 LDB: ============== END OF LOAD BALANCING =============== 9216.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9216.17 LDB: ============= START OF LOAD BALANCING ============== 9216.43 LDB: Largest compute 5785 load 0.020251 is 17.0% of average load 0.119054 LDB: Average compute 0.001347 is 1.1% of average load 0.119054 LDB: TIME 9216.43 LOAD: AVG 0.119054 MAX 0.17174 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 9216.43 LOAD: AVG 0.119054 MAX 0.17174 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: TIME 9216.44 LOAD: AVG 0.119054 MAX 0.17174 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: ============== END OF LOAD BALANCING =============== 9216.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9216.44 PRESSURE: 3357000 33.7546 89.1214 90.5269 89.1213 -105.017 -148.603 90.528 -148.603 24.4745 GPRESSURE: 3357000 73.6631 129.733 50.567 179.476 -26.2167 -216.065 98.9729 -180.137 -2.99187 PRESSAVG: 3357000 -19.4977 3.17879 18.4408 3.17882 2.29807 -5.19487 18.4408 -5.19489 19.6921 GPRESSAVG: 3357000 -19.8504 3.18374 18.2511 2.68895 2.42347 -5.34795 18.4302 -5.39793 19.6836 TIMING: 3357000 CPU: 9214.73, 0.00258592/step Wall: 9214.73, 0.00258592/step, 1.18019 hours remaining, 211.187500 MB of memory in use. ENERGY: 3357000 609.3019 1829.3163 1763.5021 102.5626 -212151.8571 18023.8681 0.0000 0.0000 34495.2496 -155328.0565 299.1607 -189823.3060 -155237.2080 299.2289 -15.5960 14.8182 560054.1879 0.8308 0.7522 PRESSURE: 3358000 -251.328 -98.45 -27.4133 -98.4504 -263.261 -80.0218 -27.4129 -80.0217 -103.851 GPRESSURE: 3358000 -205.914 -123.796 19.2017 -80.468 -204.27 -122.718 17.8957 -32.0064 -101.92 PRESSAVG: 3358000 -5.11329 41.4173 11.5649 41.4173 14.5495 -19.2684 11.5649 -19.2683 -3.14581 GPRESSAVG: 3358000 -4.69818 41.2303 11.4303 42.1375 14.1259 -19.2029 11.8606 -19.3975 -3.06232 TIMING: 3358000 CPU: 9217.3, 0.00256945/step Wall: 9217.3, 0.00256945/step, 1.17196 hours remaining, 211.187500 MB of memory in use. ENERGY: 3358000 604.5838 1798.3204 1721.1295 100.4234 -212699.0472 18287.2603 0.0000 0.0000 34754.8332 -155432.4966 301.4119 -190187.3299 -155334.8966 299.3091 -206.1469 -170.7015 563026.4604 2.0968 2.1218 PRESSURE: 3359000 -45.2885 -2.54507 55.4943 -2.54541 30.5334 35.4635 55.4958 35.4639 -150.263 GPRESSURE: 3359000 -0.873465 52.6657 78.261 -60.2215 33.482 -14.9274 184.718 40.7503 -95.3743 PRESSAVG: 3359000 50.1714 -3.73924 -10.079 -3.73928 -5.7474 15.5708 -10.079 15.5708 -52.7467 GPRESSAVG: 3359000 50.0474 -3.37211 -9.7192 -3.83217 -5.95097 15.7459 -10.4177 15.4202 -52.3906 TIMING: 3359000 CPU: 9219.86, 0.00256548/step Wall: 9219.86, 0.00256548/step, 1.16943 hours remaining, 211.187500 MB of memory in use. ENERGY: 3359000 640.7507 1818.3273 1765.4051 100.5951 -212690.3219 18415.2463 0.0000 0.0000 34455.4795 -155494.5178 298.8158 -189949.9973 -155395.3503 299.2143 -55.0061 -20.9219 562763.5525 -2.7742 -2.7647 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3360000 WRITING COORDINATES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3360000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3360000 -194.792 25.7708 140.845 25.7718 -212.256 -123.123 140.846 -123.124 23.4653 GPRESSURE: 3360000 -195.212 -52.8192 118.436 89.7444 -120.731 -19.229 102.868 -157.561 35.2012 PRESSAVG: 3360000 4.85812 21.4848 -6.92634 21.4848 -17.0086 -28.4516 -6.92637 -28.4515 9.91441 GPRESSAVG: 3360000 4.79188 21.5111 -6.66728 21.1412 -16.8227 -28.3833 -7.22861 -27.9946 9.86365 TIMING: 3360000 CPU: 9222.46, 0.00259411/step Wall: 9222.46, 0.00259411/step, 1.18176 hours remaining, 211.187500 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: 3360000 640.9060 1821.5569 1732.8734 98.2297 -212724.3160 18136.8362 0.0000 0.0000 34324.6334 -155969.2805 297.6810 -190293.9139 -155869.6525 298.2427 -127.8607 -93.5805 561011.6494 -0.7454 -0.7224 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3360000 LDB: ============= START OF LOAD BALANCING ============== 9226.49 LDB: ============== END OF LOAD BALANCING =============== 9226.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9226.49 LDB: ============= START OF LOAD BALANCING ============== 9226.75 LDB: Largest compute 5832 load 0.019678 is 16.5% of average load 0.119138 LDB: Average compute 0.001335 is 1.1% of average load 0.119138 LDB: TIME 9226.75 LOAD: AVG 0.119138 MAX 0.171278 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 9226.75 LOAD: AVG 0.119138 MAX 0.171278 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 9226.75 LOAD: AVG 0.119138 MAX 0.171278 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: ============== END OF LOAD BALANCING =============== 9226.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9226.76 PRESSURE: 3361000 -82.0673 177.594 65.1768 177.594 -242.147 -11.0716 65.1771 -11.0727 -192.21 GPRESSURE: 3361000 -70.332 207.547 34.9535 84.2554 -222.59 -54.094 40.2158 23.5172 -131.949 PRESSAVG: 3361000 25.7988 -39.9179 -9.95476 -39.9179 -5.59894 -9.8454 -9.95476 -9.84542 -15.729 GPRESSAVG: 3361000 25.8046 -39.9985 -10.5654 -39.8829 -5.39096 -9.54455 -9.72291 -9.86595 -15.7554 TIMING: 3361000 CPU: 9225.05, 0.00259353/step Wall: 9225.05, 0.00259353/step, 1.18078 hours remaining, 208.621094 MB of memory in use. ENERGY: 3361000 618.1370 1808.0041 1759.1902 108.3902 -212501.1759 18040.0759 0.0000 0.0000 34521.8165 -155645.5621 299.3911 -190167.3785 -155552.8852 297.9145 -172.1416 -141.6238 561409.4649 1.4903 1.5527 PRESSURE: 3362000 -309.94 84.9165 -182.059 84.9161 59.5631 -80.4289 -182.06 -80.4271 167.73 GPRESSURE: 3362000 -294.037 130.77 -87.7018 168.062 114.174 -106.736 -278.619 -44.3403 189.827 PRESSAVG: 3362000 -1.76916 23.0226 -33.4673 23.0226 6.425 -3.60785 -33.4673 -3.60783 -4.83167 GPRESSAVG: 3362000 -1.78462 22.9656 -33.1833 23.0939 6.55782 -3.7158 -33.2373 -3.79177 -5.15748 TIMING: 3362000 CPU: 9227.63, 0.0025784/step Wall: 9227.63, 0.0025784/step, 1.17317 hours remaining, 208.621094 MB of memory in use. ENERGY: 3362000 620.4753 1798.6072 1744.8640 106.5472 -212395.5959 18175.3328 0.0000 0.0000 34389.4887 -155560.2808 298.2435 -189949.7695 -155466.4283 298.7598 -27.5489 3.3213 561919.3962 -0.0586 -0.1281 PRESSURE: 3363000 73.8072 11.7576 19.0244 11.7568 228.732 55.0031 19.0243 55.0034 -134.871 GPRESSURE: 3363000 83.6641 62.779 -16.2623 -5.36476 271.628 86.9848 -0.791012 4.58532 -86.3094 PRESSAVG: 3363000 -23.4251 -4.60475 -4.25864 -4.60477 19.2219 -19.3908 -4.25862 -19.3908 1.40682 GPRESSAVG: 3363000 -23.3144 -4.21995 -4.24056 -5.13095 19.05 -19.3565 -4.19896 -19.9502 1.54389 TIMING: 3363000 CPU: 9230.21, 0.00257512/step Wall: 9230.21, 0.00257512/step, 1.17097 hours remaining, 208.621094 MB of memory in use. ENERGY: 3363000 618.4731 1799.1637 1720.1490 99.6908 -212089.3566 18208.3590 0.0000 0.0000 34265.1091 -155378.4120 297.1648 -189643.5211 -155279.3352 299.4523 55.8894 89.6609 560483.4680 -0.9321 -0.9069 PRESSURE: 3364000 -66.1166 214.565 203.971 214.564 -181.695 -67.5149 203.97 -67.5147 14.4687 GPRESSURE: 3364000 15.1406 89.4408 168.085 250.739 -190.935 -38.1828 171.668 -98.7673 41.2762 PRESSAVG: 3364000 -26.321 6.05487 -20.309 6.05483 13.5127 -28.6278 -20.309 -28.6279 6.14718 GPRESSAVG: 3364000 -26.3267 5.71889 -20.5427 6.13105 13.6001 -28.9154 -20.5652 -28.0664 6.20385 TIMING: 3364000 CPU: 9232.78, 0.0025755/step Wall: 9232.78, 0.0025755/step, 1.17042 hours remaining, 208.621094 MB of memory in use. ENERGY: 3364000 589.5692 1810.0363 1726.2133 106.3175 -212279.3319 18107.8058 0.0000 0.0000 34514.8177 -155424.5721 299.3304 -189939.3898 -155327.0825 299.6576 -77.7811 -44.8394 561829.3149 -2.2204 -2.1743 LDB: ============= START OF LOAD BALANCING ============== 9236.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9236.81 LDB: =============== DONE WITH MIGRATION ================ 9236.81 LDB: ============= START OF LOAD BALANCING ============== 9237.07 LDB: Largest compute 5785 load 0.021189 is 17.8% of average load 0.119113 LDB: Average compute 0.001349 is 1.1% of average load 0.119113 LDB: TIME 9237.07 LOAD: AVG 0.119113 MAX 0.169028 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.75 MB LDB: TIME 9237.07 LOAD: AVG 0.119113 MAX 0.169028 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: TIME 9237.07 LOAD: AVG 0.119113 MAX 0.169028 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9237.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9237.08 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: 3365000 -191.516 -42.9858 120.806 -42.9864 65.1206 -134.293 120.807 -134.294 -304.946 GPRESSURE: 3365000 -157.764 -52.6369 43.5678 44.0123 60.8464 -229.998 123.409 -131.566 -250.318 PRESSAVG: 3365000 -5.85172 -29.4309 2.64348 -29.4309 22.1697 6.48763 2.64351 6.48759 -17.7112 GPRESSAVG: 3365000 -5.86078 -29.2426 2.98349 -29.0753 22.3769 6.42123 2.35513 6.23995 -17.9302 TIMING: 3365000 CPU: 9235.39, 0.00260885/step Wall: 9235.39, 0.00260885/step, 1.18485 hours remaining, 210.164062 MB of memory in use. ENERGY: 3365000 603.3298 1798.5788 1695.3929 88.6053 -211967.5206 17931.3963 0.0000 0.0000 34690.4623 -155159.7552 300.8537 -189850.2175 -155070.3836 299.7519 -143.7806 -115.7452 563003.4104 -0.4644 -0.4714 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3365000 PRESSURE: 3366000 36.799 34.0659 -73.5583 34.0665 6.54898 -8.00931 -73.5583 -8.01055 -72.9105 GPRESSURE: 3366000 75.862 -7.89757 -63.8592 100.065 17.5623 -28.0613 -87.5867 -50.3397 -12.2166 PRESSAVG: 3366000 3.94224 -0.174947 10.3703 -0.174962 -16.6668 -38.8682 10.3703 -38.8682 15.0484 GPRESSAVG: 3366000 4.00523 -0.523246 10.3005 -0.510699 -16.8519 -38.3923 10.6542 -38.9609 15.1912 TIMING: 3366000 CPU: 9241.21, 0.00582405/step Wall: 9241.21, 0.00582405/step, 2.64347 hours remaining, 210.164062 MB of memory in use. ENERGY: 3366000 597.8357 1816.6766 1705.4422 102.5783 -212317.4035 18211.7845 0.0000 0.0000 34467.6343 -155415.4518 298.9212 -189883.0861 -155321.5418 299.4384 -9.8542 27.0692 561965.9300 0.7746 0.7815 PRESSURE: 3367000 11.9815 -134.226 -152.859 -134.226 -216.869 27.7491 -152.859 27.749 24.342 GPRESSURE: 3367000 26.5892 -63.7588 -176.105 -200.977 -114.964 -54.9433 -136.573 136.71 14.8534 PRESSAVG: 3367000 -1.70724 -12.7852 -22.44 -12.7852 19.9657 15.4223 -22.44 15.4223 -6.22321 GPRESSAVG: 3367000 -1.85307 -12.7415 -22.7337 -12.6572 20.2241 14.8535 -22.3586 15.7835 -6.49049 TIMING: 3367000 CPU: 9243.79, 0.00257337/step Wall: 9243.79, 0.00257337/step, 1.16731 hours remaining, 210.164062 MB of memory in use. ENERGY: 3367000 625.9825 1770.5096 1743.3663 103.8763 -212090.0326 17991.4492 0.0000 0.0000 34603.9601 -155250.8886 300.1035 -189854.8487 -155151.6540 299.3518 -60.1819 -24.5072 561959.8552 4.0118 3.9602 PRESSURE: 3368000 129.544 26.9138 -2.20943 26.9133 193.379 -87.2383 -2.20846 -87.2375 417.702 GPRESSURE: 3368000 111.902 4.85368 -48.0868 -15.7166 268.436 -110.199 44.8149 -70.7553 465.59 PRESSAVG: 3368000 -42.3524 -27.5813 -15.1073 -27.5813 3.36246 -41.5431 -15.1073 -41.5432 35.9971 GPRESSAVG: 3368000 -42.4616 -27.977 -15.1172 -27.689 3.39231 -41.2553 -14.8181 -41.3358 35.873 TIMING: 3368000 CPU: 9246.36, 0.00257526/step Wall: 9246.36, 0.00257526/step, 1.16745 hours remaining, 210.164062 MB of memory in use. ENERGY: 3368000 586.4063 1805.2541 1745.7118 96.1912 -212499.5821 18416.4924 0.0000 0.0000 34444.7856 -155404.7407 298.7230 -189849.5263 -155308.4080 299.3262 246.8746 281.9760 559992.1199 -0.9976 -1.0654 LDB: ============= START OF LOAD BALANCING ============== 9250.39 LDB: ============== END OF LOAD BALANCING =============== 9250.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9250.4 LDB: ============= START OF LOAD BALANCING ============== 9250.65 LDB: Largest compute 5832 load 0.020057 is 16.8% of average load 0.119171 LDB: Average compute 0.001345 is 1.1% of average load 0.119171 LDB: TIME 9250.66 LOAD: AVG 0.119171 MAX 0.172894 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 9250.66 LOAD: AVG 0.119171 MAX 0.172894 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.152 MB LDB: TIME 9250.66 LOAD: AVG 0.119171 MAX 0.172894 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.152 MB LDB: ============== END OF LOAD BALANCING =============== 9250.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9250.66 PRESSURE: 3369000 145.705 -167.27 -1.17456 -167.269 86.9089 -5.02299 -1.17506 -5.02393 165.269 GPRESSURE: 3369000 196.17 -193.489 17.6395 -181.887 136.464 -9.16441 28.5564 -4.2373 166.223 PRESSAVG: 3369000 -21.541 2.66646 0.204702 2.66645 -8.34691 -13.5913 0.204688 -13.5913 33.773 GPRESSAVG: 3369000 -21.7126 2.90467 0.407039 2.55768 -8.63113 -13.4558 0.099423 -13.7982 34.2217 TIMING: 3369000 CPU: 9248.95, 0.00258913/step Wall: 9248.95, 0.00258913/step, 1.17302 hours remaining, 208.421875 MB of memory in use. ENERGY: 3369000 593.8585 1789.9632 1739.2280 87.5174 -212154.6724 18371.8668 0.0000 0.0000 34344.9124 -155227.3259 297.8569 -189572.2383 -155134.3534 299.3814 132.6276 166.2856 560986.3419 1.2950 1.2927 PRESSURE: 3370000 -75.527 -72.0583 31.9286 -72.0582 -77.2521 128.446 31.9283 128.447 85.1658 GPRESSURE: 3370000 -33.6659 -143.113 70.0417 -18.393 -38.8396 175.738 44.5519 59.3692 96.9307 PRESSAVG: 3370000 -16.2366 -16.7453 21.6072 -16.7453 -19.5415 -2.8034 21.6072 -2.80336 33.2244 GPRESSAVG: 3370000 -16.165 -17.0494 21.5571 -16.748 -19.4564 -2.82464 21.2259 -2.35575 33.0493 TIMING: 3370000 CPU: 9251.53, 0.00257878/step Wall: 9251.53, 0.00257878/step, 1.16761 hours remaining, 208.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3370000 595.5397 1833.4958 1740.9640 96.4603 -212822.6704 18473.6492 0.0000 0.0000 34653.1815 -155429.3800 300.5304 -190082.5615 -155334.0178 298.9694 -22.5378 8.1417 563809.2813 -0.8512 -0.8574 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 184.634 -13.6809 68.3682 -13.6816 -48.6286 -173.487 68.3688 -173.487 97.5583 GPRESSURE: 3371000 227.542 -82.9012 105.694 29.6271 -5.36044 -178.919 75.9516 -282.204 118.291 PRESSAVG: 3371000 11.5901 -5.43108 14.062 -5.43107 -23.3321 -18.2797 14.062 -18.2798 -0.776998 GPRESSAVG: 3371000 11.5916 -5.46148 13.8758 -5.23471 -23.2934 -18.2872 14.0648 -18.8503 -0.88724 TIMING: 3371000 CPU: 9255.4, 0.00386482/step Wall: 9255.4, 0.00386482/step, 1.74883 hours remaining, 208.421875 MB of memory in use. ENERGY: 3371000 622.7952 1770.5885 1730.0351 105.9318 -212456.7842 18485.3291 0.0000 0.0000 34424.0514 -155318.0531 298.5432 -189742.1045 -155230.0667 299.3882 77.8545 113.4908 561970.1006 -4.1730 -4.1963 PRESSURE: 3372000 29.2262 99.5484 -37.5426 99.5473 100.659 -85.7801 -37.5419 -85.7811 8.43542 GPRESSURE: 3372000 113.324 125.382 -65.81 101.42 86.9686 -156.587 -17.7803 -35.1843 26.8027 PRESSAVG: 3372000 -30.6392 10.909 1.62244 10.909 14.1737 -3.00069 1.62241 -3.0007 26.4433 GPRESSAVG: 3372000 -30.5395 10.9733 1.61009 10.9157 14.286 -3.30009 1.47295 -2.59139 26.5322 TIMING: 3372000 CPU: 9257.97, 0.00257636/step Wall: 9257.97, 0.00257636/step, 1.16509 hours remaining, 208.421875 MB of memory in use. ENERGY: 3372000 589.4117 1780.1849 1736.9308 100.8348 -212224.5527 18199.3720 0.0000 0.0000 34325.6819 -155492.1366 297.6901 -189817.8185 -155403.3944 299.1032 46.1069 75.6985 560273.1860 3.3259 3.4262 LDB: ============= START OF LOAD BALANCING ============== 9262 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9262 LDB: =============== DONE WITH MIGRATION ================ 9262 LDB: ============= START OF LOAD BALANCING ============== 9262.26 LDB: Largest compute 5832 load 0.020991 is 17.6% of average load 0.119051 LDB: Average compute 0.001345 is 1.1% of average load 0.119051 LDB: TIME 9262.26 LOAD: AVG 0.119051 MAX 0.169491 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 9262.26 LOAD: AVG 0.119051 MAX 0.169491 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 9262.26 LOAD: AVG 0.119051 MAX 0.169491 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: ============== END OF LOAD BALANCING =============== 9262.27 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9262.27 PRESSURE: 3373000 152.206 -158.332 3.69387 -158.333 -281.231 28.1246 3.69452 28.1256 153.153 GPRESSURE: 3373000 186.986 -127.496 41.6629 -195.369 -244.363 -27.7895 1.9405 -22.0425 179.168 PRESSAVG: 3373000 -9.26449 -8.77086 -0.887039 -8.77091 -26.6319 10.6164 -0.8871 10.6165 31.5711 GPRESSAVG: 3373000 -9.1921 -8.88496 -0.78108 -8.70166 -26.5975 10.9178 -0.859344 10.5533 31.6341 TIMING: 3373000 CPU: 9260.56, 0.00258672/step Wall: 9260.56, 0.00258672/step, 1.16905 hours remaining, 208.875000 MB of memory in use. ENERGY: 3373000 591.5224 1798.1612 1719.8419 99.1027 -212600.3308 18238.4266 0.0000 0.0000 34525.7539 -155627.5220 299.4252 -190153.2759 -155534.1030 298.5473 8.0427 40.5969 560053.8371 -1.4418 -1.3852 PRESSURE: 3374000 290.669 2.05556 4.7874 2.05471 195.007 -148.677 4.7865 -148.677 67.9095 GPRESSURE: 3374000 339.677 -75.1597 20.2109 8.07091 221.307 -198.545 24.4048 -86.0597 86.4448 PRESSAVG: 3374000 7.12799 -15.1582 -12.6844 -15.1581 -4.29015 10.1941 -12.6844 10.1941 -10.0707 GPRESSAVG: 3374000 7.24146 -14.9754 -12.6195 -15.72 -4.5116 10.1596 -12.7925 10.3916 -10.0454 TIMING: 3374000 CPU: 9263.14, 0.00257696/step Wall: 9263.14, 0.00257696/step, 1.16393 hours remaining, 209.078125 MB of memory in use. ENERGY: 3374000 593.3281 1794.8053 1749.3291 102.8241 -212820.8736 18546.6842 0.0000 0.0000 34405.5435 -155628.3592 298.3827 -190033.9028 -155541.8477 298.2344 184.5285 215.8097 560171.2705 -2.4110 -2.4385 PRESSURE: 3375000 -69.7781 50.4658 -66.2968 50.4656 -103.953 107.726 -66.2968 107.726 -131.229 GPRESSURE: 3375000 -59.3328 96.2869 11.7618 128.074 -86.5907 141.604 -53.9201 77.1297 -57.6437 PRESSAVG: 3375000 -7.55149 -7.97417 9.37411 -7.9742 14.8942 36.5491 9.3741 36.5491 -1.12943 GPRESSAVG: 3375000 -7.71525 -7.9993 9.52506 -7.80445 15.0995 36.5758 8.95464 36.3356 -1.11182 TIMING: 3375000 CPU: 9265.71, 0.00257028/step Wall: 9265.71, 0.00257028/step, 1.1602 hours remaining, 209.078125 MB of memory in use. ENERGY: 3375000 612.3992 1809.9730 1730.7810 98.7166 -212240.4020 18156.5469 0.0000 0.0000 34661.7813 -155170.2039 300.6049 -189831.9852 -155082.0492 298.6744 -101.6533 -67.8557 561177.6895 2.0711 2.0908 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 -135.812 -36.0295 121.377 -36.0274 -82.731 -148.667 121.378 -148.667 13.9271 GPRESSURE: 3376000 -141.037 -49.8337 221.807 -80.9035 28.2115 -138.272 41.3751 -122.674 18.5905 PRESSAVG: 3376000 -2.69787 -24.3117 -0.539242 -24.3116 -5.63159 -18.1518 -0.539225 -18.1518 -11.8613 GPRESSAVG: 3376000 -2.45743 -24.4336 -1.24736 -24.0934 -5.82617 -18.089 -0.221044 -18.1694 -11.8642 TIMING: 3376000 CPU: 9282.01, 0.0163084/step Wall: 9282.01, 0.0163084/step, 7.35692 hours remaining, 209.078125 MB of memory in use. ENERGY: 3376000 608.4229 1780.0567 1740.2042 100.0010 -212274.4217 18182.0622 0.0000 0.0000 34214.1949 -155649.4798 296.7232 -189863.6747 -155551.5033 298.7902 -68.2053 -31.4118 561958.3759 -6.7303 -6.7159 LDB: ============= START OF LOAD BALANCING ============== 9286.04 LDB: ============== END OF LOAD BALANCING =============== 9286.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9286.04 LDB: ============= START OF LOAD BALANCING ============== 9286.3 LDB: Largest compute 5785 load 0.020317 is 17.1% of average load 0.119089 LDB: Average compute 0.001339 is 1.1% of average load 0.119089 LDB: TIME 9286.31 LOAD: AVG 0.119089 MAX 0.172097 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 9286.31 LOAD: AVG 0.119089 MAX 0.172097 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 9286.31 LOAD: AVG 0.119089 MAX 0.172097 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: ============== END OF LOAD BALANCING =============== 9286.31 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9286.31 PRESSURE: 3377000 190.407 29.6752 9.48452 29.6758 -25.1797 -43.1821 9.48445 -43.1837 -84.2286 GPRESSURE: 3377000 247.006 31.8837 51.6056 53.3853 -22.9343 -13.1666 -6.07007 48.1536 -44.8643 PRESSAVG: 3377000 27.1746 36.3107 24.9916 36.3107 14.119 16.4026 24.9916 16.4026 -39.0377 GPRESSAVG: 3377000 26.9364 36.4937 25.3993 36.2244 14.4216 16.4787 24.9452 16.5691 -38.9692 TIMING: 3377000 CPU: 9284.6, 0.00258331/step Wall: 9284.6, 0.00258331/step, 1.16464 hours remaining, 209.132812 MB of memory in use. ENERGY: 3377000 633.6879 1902.5950 1716.9450 101.0265 -212962.7337 18444.3125 0.0000 0.0000 34325.5460 -155838.6209 297.6889 -190164.1669 -155753.4209 298.2681 26.9996 59.7357 559893.1056 0.7520 0.7963 PRESSURE: 3378000 -252.548 72.5981 -190.313 72.597 -43.5367 31.3509 -190.312 31.3515 53.2715 GPRESSURE: 3378000 -244.883 34.7563 -274.496 46.1104 36.2946 63.7317 -199.948 2.36613 59.7229 PRESSAVG: 3378000 6.03941 -25.3468 -16.1008 -25.3468 16.8148 -11.9991 -16.1008 -11.9991 -12.332 GPRESSAVG: 3378000 6.32308 -25.373 -16.4819 -25.3768 16.3541 -12.2935 -15.8166 -11.6355 -12.1662 TIMING: 3378000 CPU: 9287.17, 0.00257666/step Wall: 9287.17, 0.00257666/step, 1.16093 hours remaining, 209.132812 MB of memory in use. ENERGY: 3378000 635.4989 1799.4621 1755.8038 100.7245 -211928.2227 17878.8983 0.0000 0.0000 34161.0728 -155596.7624 296.2625 -189757.8352 -155501.9846 298.7369 -80.9376 -49.6220 561504.2866 3.5074 3.5037 PRESSURE: 3379000 -111.559 -147.505 -41.0524 -147.506 -175.88 109.827 -41.0533 109.826 -18.489 GPRESSURE: 3379000 -67.7757 -180.243 -6.49105 -105.633 -129.002 63.3574 -120.4 144.19 0.0608438 PRESSAVG: 3379000 15.4891 -56.5728 -3.67979 -56.5728 -27.6747 6.6264 -3.67979 6.62635 8.45501 GPRESSAVG: 3379000 15.2725 -56.2056 -3.48154 -56.9571 -27.8493 6.52207 -3.97521 6.30224 8.51423 TIMING: 3379000 CPU: 9289.76, 0.00258558/step Wall: 9289.76, 0.00258558/step, 1.16423 hours remaining, 209.132812 MB of memory in use. ENERGY: 3379000 605.7635 1815.0627 1740.7270 97.5715 -212330.6723 18111.9265 0.0000 0.0000 34469.9376 -155489.6834 298.9412 -189959.6210 -155401.1249 298.0282 -101.9757 -65.5722 559841.2504 -1.2435 -1.3542 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 PRESSURE: 3380000 41.8054 -134.446 36.7152 -134.447 -274.771 30.2275 36.715 30.2286 106.461 GPRESSURE: 3380000 64.9547 -83.5525 61.1102 -160.424 -190.051 72.1396 90.2893 104.991 101.801 PRESSAVG: 3380000 11.1413 2.46869 -21.477 2.46866 3.58632 -12.3799 -21.477 -12.3799 -9.96735 GPRESSAVG: 3380000 10.9931 2.51676 -21.508 2.87894 3.86941 -12.2504 -21.2218 -12.7245 -10.2949 TIMING: 3380000 CPU: 9292.39, 0.00262677/step Wall: 9292.39, 0.00262677/step, 1.18205 hours remaining, 209.132812 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: 3380000 610.1714 1800.5288 1726.0272 105.9486 -212193.3760 18170.2267 0.0000 0.0000 34247.3814 -155533.0918 297.0111 -189780.4732 -155433.6338 298.8591 -42.1679 -7.7653 562214.5005 1.5868 1.5225 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3380000 LDB: ============= START OF LOAD BALANCING ============== 9296.42 LDB: ============== END OF LOAD BALANCING =============== 9296.42 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9296.42 LDB: ============= START OF LOAD BALANCING ============== 9296.68 LDB: Largest compute 5832 load 0.020121 is 16.9% of average load 0.119183 LDB: Average compute 0.001342 is 1.1% of average load 0.119183 LDB: TIME 9296.68 LOAD: AVG 0.119183 MAX 0.168431 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.391 MB LDB: TIME 9296.68 LOAD: AVG 0.119183 MAX 0.168431 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: TIME 9296.68 LOAD: AVG 0.119183 MAX 0.168431 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: ============== END OF LOAD BALANCING =============== 9296.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9296.69 PRESSURE: 3381000 40.0154 -99.0551 -31.4984 -99.0545 51.4588 -27.17 -31.4978 -27.1695 -171.759 GPRESSURE: 3381000 115.3 -146.799 -18.99 21.3552 61.2408 54.8615 -12.5312 -73.7161 -165.862 PRESSAVG: 3381000 -26.2621 -43.5284 2.0144 -43.5284 5.97186 3.73044 2.01441 3.73048 21.7729 GPRESSAVG: 3381000 -26.2337 -43.8266 2.08581 -43.7739 5.94905 3.59575 1.83974 3.8266 21.7684 TIMING: 3381000 CPU: 9294.97, 0.00258578/step Wall: 9294.97, 0.00258578/step, 1.16288 hours remaining, 210.730469 MB of memory in use. ENERGY: 3381000 592.9608 1843.6576 1741.8058 95.1402 -212586.9884 18247.7005 0.0000 0.0000 34367.0874 -155698.6361 298.0492 -190065.7235 -155600.9698 297.9082 -26.7617 3.5598 562500.4763 0.4942 0.4946 PRESSURE: 3382000 -26.7409 -7.53802 -34.0985 -7.53781 -142.112 -57.3293 -34.0977 -57.3289 22.4313 GPRESSURE: 3382000 -16.3361 47.9935 -62.0265 -29.4848 -54.1588 -40.263 -15.1264 -113.166 10.2863 PRESSAVG: 3382000 -5.03329 15.2356 12.8128 15.2356 6.8451 -3.26834 12.8128 -3.26833 7.96741 GPRESSAVG: 3382000 -4.63071 15.3918 12.3945 15.4511 6.68331 -2.71588 12.8516 -3.34475 7.77802 TIMING: 3382000 CPU: 9297.54, 0.00257238/step Wall: 9297.54, 0.00257238/step, 1.15614 hours remaining, 210.933594 MB of memory in use. ENERGY: 3382000 594.7117 1768.3804 1718.6327 89.3692 -211872.8827 17961.4548 0.0000 0.0000 34250.1551 -155490.1788 297.0351 -189740.3339 -155394.4083 298.9680 -48.8072 -20.0696 562529.3246 3.2597 3.2769 PRESSURE: 3383000 26.7367 -51.6423 -131 -51.644 320.374 -108.148 -130.999 -108.147 -25.3288 GPRESSURE: 3383000 95.0393 -20.9207 -174.005 -53.2425 300.939 -132.124 -196.437 16.9883 14.6609 PRESSAVG: 3383000 -44.2877 7.55942 -15.3277 7.55938 12.8757 -12.3613 -15.3277 -12.3613 12.8207 GPRESSAVG: 3383000 -44.3559 7.31507 -15.1733 7.41049 12.6525 -12.8672 -15.7221 -12.2195 13.0823 TIMING: 3383000 CPU: 9300.11, 0.00256275/step Wall: 9300.11, 0.00256275/step, 1.1511 hours remaining, 210.933594 MB of memory in use. ENERGY: 3383000 572.6159 1747.9292 1732.1289 96.0860 -212297.6057 18391.3443 0.0000 0.0000 34596.2954 -155161.2059 300.0370 -189757.5013 -155065.5033 299.1151 107.2607 136.8797 561849.6558 -6.1971 -6.2070 PRESSURE: 3384000 70.0543 -99.1444 90.0764 -99.1443 -197.996 45.8021 90.0757 45.8029 30.8896 GPRESSURE: 3384000 46.3607 -64.1161 6.03262 -60.2461 -154.581 59.1177 141.99 88.678 107.331 PRESSAVG: 3384000 44.4745 -30.0624 8.17051 -30.0624 -10.0047 -23.1872 8.17054 -23.1871 -30.0538 GPRESSAVG: 3384000 44.367 -29.7963 7.82431 -30.2667 -9.79496 -23.0927 8.84341 -23.0801 -30.0954 TIMING: 3384000 CPU: 9302.67, 0.00256547/step Wall: 9302.67, 0.00256547/step, 1.15161 hours remaining, 210.933594 MB of memory in use. ENERGY: 3384000 604.1466 1754.3969 1752.5590 100.7715 -212367.4515 18369.2730 0.0000 0.0000 34509.5242 -155276.7802 299.2845 -189786.3045 -155180.2706 299.7861 -32.3506 -0.2964 562872.8250 1.4720 1.4922 LDB: ============= START OF LOAD BALANCING ============== 9306.7 LDB: ============== END OF LOAD BALANCING =============== 9306.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9306.7 LDB: ============= START OF LOAD BALANCING ============== 9306.96 LDB: Largest compute 5832 load 0.018452 is 15.5% of average load 0.119135 LDB: Average compute 0.001338 is 1.1% of average load 0.119135 LDB: TIME 9306.96 LOAD: AVG 0.119135 MAX 0.164243 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.602 MB LDB: TIME 9306.96 LOAD: AVG 0.119135 MAX 0.164243 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: TIME 9306.96 LOAD: AVG 0.119135 MAX 0.164243 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.625 MB LDB: ============== END OF LOAD BALANCING =============== 9306.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9306.97 PRESSURE: 3385000 -18.1604 -64.7824 -45.4979 -64.7817 54.4736 -6.00645 -45.4979 -6.00623 260.458 GPRESSURE: 3385000 42.4199 -121.617 49.9157 37.5974 34.051 12.7273 -51.6569 -105.977 317.62 PRESSAVG: 3385000 -32.9574 -20.6495 -23.0548 -20.6495 -21.6268 8.93865 -23.0548 8.93864 67.6586 GPRESSAVG: 3385000 -32.6484 -21.3398 -22.7932 -20.4606 -21.7379 8.9163 -23.3452 8.59561 67.5331 TIMING: 3385000 CPU: 9305.25, 0.00257988/step Wall: 9305.25, 0.00257988/step, 1.15736 hours remaining, 208.929688 MB of memory in use. ENERGY: 3385000 597.2175 1793.1433 1720.6382 104.9101 -212130.2511 18420.1828 0.0000 0.0000 34369.0234 -155125.1358 298.0660 -189494.1593 -155035.8288 299.7885 98.9236 131.3635 562348.5990 4.3581 4.3823 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3385000 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: 3386000 42.8975 31.3263 -20.4003 31.326 66.7046 8.82367 -20.4007 8.8221 -19.7781 GPRESSURE: 3386000 71.0104 112.656 -45.4653 -45.9716 90.2738 21.8367 -41.0881 -51.5296 26.6185 PRESSAVG: 3386000 -7.03925 -24.5353 15.8318 -24.5353 -5.47101 -19.3485 15.8317 -19.3485 17.2875 GPRESSAVG: 3386000 -7.26087 -24.1176 15.9849 -24.5701 -5.55925 -18.4582 15.7321 -19.3803 17.4498 TIMING: 3386000 CPU: 9309.98, 0.00472613/step Wall: 9309.98, 0.00472613/step, 2.11888 hours remaining, 208.929688 MB of memory in use. ENERGY: 3386000 629.0220 1791.0898 1732.3745 103.8320 -212462.5269 18419.5822 0.0000 0.0000 34536.0464 -155250.5800 299.5145 -189786.6264 -155162.2643 299.4542 29.9413 62.6343 561780.6734 1.5924 1.5432 PRESSURE: 3387000 137.12 64.0849 -53.6801 64.0846 104.745 83.2974 -53.6796 83.2994 74.2727 GPRESSURE: 3387000 142.306 46.6853 -24.4208 108.994 159.134 153.457 -4.55005 59.0666 114.375 PRESSAVG: 3387000 -7.13632 1.35902 24.5444 1.35904 6.94284 -13.3525 24.5444 -13.3525 2.46765 GPRESSAVG: 3387000 -7.09085 1.33357 24.3313 1.51511 6.82096 -13.7401 24.451 -13.4027 2.29379 TIMING: 3387000 CPU: 9312.54, 0.00256141/step Wall: 9312.54, 0.00256141/step, 1.14765 hours remaining, 208.929688 MB of memory in use. ENERGY: 3387000 617.1438 1834.0140 1772.8978 101.3572 -212479.3077 18510.8287 0.0000 0.0000 34647.3770 -154995.6892 300.4800 -189643.0662 -154912.1518 299.8154 105.3790 138.6049 562899.1003 0.7581 0.6746 PRESSURE: 3388000 273.766 45.337 -82.8661 45.3355 217.763 -61.4757 -82.8661 -61.4768 112.754 GPRESSURE: 3388000 280.389 63.8254 -161.006 1.37834 286.015 -16.0486 31.4631 -83.0092 148.247 PRESSAVG: 3388000 -3.10841 12.1873 19.9149 12.1874 26.9039 -20.6374 19.9149 -20.6374 -14.6364 GPRESSAVG: 3388000 -3.3017 12.0177 19.8318 12.198 26.9336 -20.8213 20.0289 -20.3284 -14.6171 TIMING: 3388000 CPU: 9315.1, 0.00255837/step Wall: 9315.1, 0.00255837/step, 1.14558 hours remaining, 208.929688 MB of memory in use. ENERGY: 3388000 576.5566 1839.2691 1723.4055 100.9703 -212878.5180 18667.5229 0.0000 0.0000 34602.1629 -155368.6306 300.0879 -189970.7935 -155277.8869 299.7039 201.4275 238.2171 561565.3629 3.0530 3.0049 LDB: ============= START OF LOAD BALANCING ============== 9319.12 LDB: ============== END OF LOAD BALANCING =============== 9319.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9319.12 LDB: ============= START OF LOAD BALANCING ============== 9319.38 LDB: Largest compute 5832 load 0.018318 is 15.4% of average load 0.119190 LDB: Average compute 0.001334 is 1.1% of average load 0.119190 LDB: TIME 9319.38 LOAD: AVG 0.11919 MAX 0.164018 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.727 MB LDB: TIME 9319.38 LOAD: AVG 0.11919 MAX 0.164018 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: TIME 9319.38 LOAD: AVG 0.11919 MAX 0.164018 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.727 MB LDB: ============== END OF LOAD BALANCING =============== 9319.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9319.39 PRESSURE: 3389000 -424.259 12.1352 -49.7269 12.1353 -162.464 30.6126 -49.7276 30.612 -251.653 GPRESSURE: 3389000 -385.333 61.3317 -50.4338 17.9379 -132.728 21.6009 -73.6025 10.9891 -234.838 PRESSAVG: 3389000 -14.5562 15.9993 34.3485 15.9993 20.3516 -7.28886 34.3485 -7.28886 -9.03487 GPRESSAVG: 3389000 -14.0336 15.6948 34.4601 16.3592 19.971 -7.30858 34.7754 -7.63193 -9.11137 TIMING: 3389000 CPU: 9317.67, 0.00256614/step Wall: 9317.67, 0.00256614/step, 1.14835 hours remaining, 209.953125 MB of memory in use. ENERGY: 3389000 608.3723 1753.9297 1739.9298 113.2645 -212269.4014 18136.5426 0.0000 0.0000 34546.8988 -155370.4637 299.6086 -189917.3625 -155276.6645 299.3067 -279.4587 -250.9662 563140.4841 -1.0798 -1.0580 PRESSURE: 3390000 -129.335 186.125 92.7231 186.126 -155.448 -78.2479 92.7233 -78.2467 81.4368 GPRESSURE: 3390000 -165.555 190.457 92.1866 162.869 -98.6551 -174.905 66.3213 -44.7918 172.781 PRESSAVG: 3390000 8.76107 14.1734 -19.5496 14.1734 -5.0274 3.88842 -19.5495 3.88844 2.99036 GPRESSAVG: 3390000 8.53503 14.3526 -19.3802 13.5826 -4.79518 3.91387 -19.9869 4.3831 2.9472 TIMING: 3390000 CPU: 9320.22, 0.0025597/step Wall: 9320.22, 0.0025597/step, 1.14476 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: 3390000 623.0134 1787.2678 1725.0539 96.3661 -212208.9067 18262.0733 0.0000 0.0000 34663.0537 -155052.0785 300.6160 -189715.1322 -154961.0337 299.4786 -67.7819 -30.4764 563344.3042 2.2413 2.2290 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 39.7617 -116.236 64.5751 -116.237 -25.6172 5.20245 64.5753 5.20281 -72.5417 GPRESSURE: 3391000 82.5192 -153.23 87.8379 -69.6098 37.121 6.78864 6.82137 -53.5919 -77.9955 PRESSAVG: 3391000 17.0982 19.8943 0.232994 19.8943 19.4802 23.9118 0.232989 23.9118 -24.6632 GPRESSAVG: 3391000 17.1332 19.8354 0.0770444 19.9134 19.3721 23.949 0.788222 23.5483 -24.4859 TIMING: 3391000 CPU: 9323.95, 0.00372905/step Wall: 9323.95, 0.00372905/step, 1.66668 hours remaining, 210.156250 MB of memory in use. ENERGY: 3391000 614.2469 1769.8433 1752.9868 94.8535 -212301.2303 18278.9590 0.0000 0.0000 34557.8156 -155232.5251 299.7033 -189790.3407 -155138.2050 300.2674 -19.4657 13.8816 561514.9894 3.9718 4.0065 PRESSURE: 3392000 -261.845 -86.3499 -79.621 -86.3493 -69.9669 -31.3483 -79.6218 -31.3482 -116.214 GPRESSURE: 3392000 -208.899 -39.0348 -81.7517 -89.387 -78.2232 -53.9452 -24.0009 76.7258 -51.2303 PRESSAVG: 3392000 24.3394 21.8517 -32.8341 21.8516 -29.0918 -14.1704 -32.8341 -14.1704 16.8776 GPRESSAVG: 3392000 24.3734 21.9571 -33.2999 22.1598 -28.8471 -14.1457 -32.5742 -13.8915 16.4598 TIMING: 3392000 CPU: 9326.51, 0.00255848/step Wall: 9326.51, 0.00255848/step, 1.14279 hours remaining, 210.156250 MB of memory in use. ENERGY: 3392000 641.1912 1755.6283 1726.9438 87.0865 -211886.7056 18022.7313 0.0000 0.0000 34323.8597 -155329.2647 297.6743 -189653.1244 -155232.4978 299.3568 -149.3421 -112.7842 561906.6624 4.0418 3.9953 LDB: ============= START OF LOAD BALANCING ============== 9330.53 LDB: ============== END OF LOAD BALANCING =============== 9330.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9330.53 LDB: ============= START OF LOAD BALANCING ============== 9330.79 LDB: Largest compute 5832 load 0.017884 is 15.0% of average load 0.119125 LDB: Average compute 0.001338 is 1.1% of average load 0.119125 LDB: TIME 9330.8 LOAD: AVG 0.119125 MAX 0.164574 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 9330.8 LOAD: AVG 0.119125 MAX 0.164574 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 9330.8 LOAD: AVG 0.119125 MAX 0.164574 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9330.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9330.8 PRESSURE: 3393000 -147.322 124.955 107.706 124.956 -149.928 189.623 107.705 189.623 -380.249 GPRESSURE: 3393000 -125.236 94.417 32.4323 108.677 -103.707 256.359 128.807 26.1797 -343.379 PRESSAVG: 3393000 0.761638 -17.4628 0.295321 -17.4628 2.99033 12.3052 0.295306 12.3052 17.7255 GPRESSAVG: 3393000 0.642864 -17.6139 0.929423 -17.383 3.3505 12.3482 -0.459931 11.9996 17.923 TIMING: 3393000 CPU: 9329.08, 0.00256809/step Wall: 9329.08, 0.00256809/step, 1.14637 hours remaining, 210.730469 MB of memory in use. ENERGY: 3393000 616.9811 1735.5559 1745.8952 84.1191 -211762.2571 17720.2917 0.0000 0.0000 34380.0974 -155479.3167 298.1620 -189859.4141 -155378.0255 299.3919 -225.8327 -190.7741 562550.1548 7.1591 7.3055 PRESSURE: 3394000 270.01 12.8429 -56.6895 12.8426 -19.4449 -198.216 -56.6911 -198.215 151.472 GPRESSURE: 3394000 284.187 64.8338 -98.2076 57.279 49.1762 -211.809 -79.2869 -158.689 169.387 PRESSAVG: 3394000 16.2399 9.60394 -5.98522 9.60392 -5.69486 10.7952 -5.9852 10.7952 3.40139 GPRESSAVG: 3394000 16.3971 9.80763 -6.17187 9.29321 -5.86712 10.6847 -5.656 10.6639 3.347 TIMING: 3394000 CPU: 9331.64, 0.00256381/step Wall: 9331.64, 0.00256381/step, 1.14374 hours remaining, 210.800781 MB of memory in use. ENERGY: 3394000 593.0051 1787.0490 1727.6509 99.4143 -212646.6602 18508.1386 0.0000 0.0000 34542.5310 -155388.8714 299.5707 -189931.4024 -155299.4225 299.1672 134.0124 167.5835 561861.1683 4.6488 4.6257 PRESSURE: 3395000 139.748 -16.7877 108.762 -16.7877 246.386 -42.7421 108.762 -42.7417 -15.0014 GPRESSURE: 3395000 157.104 -7.26474 147.496 -50.3054 308.97 -67.0358 121.066 11.9318 19.6704 PRESSAVG: 3395000 -14.2092 15.7623 30.4106 15.7623 -6.05463 21.7237 30.4107 21.7237 11.2212 GPRESSAVG: 3395000 -14.0557 15.7383 30.3902 15.9474 -6.01992 21.7302 30.0993 21.518 11.0486 TIMING: 3395000 CPU: 9334.2, 0.00255935/step Wall: 9334.2, 0.00255935/step, 1.14104 hours remaining, 210.800781 MB of memory in use. ENERGY: 3395000 604.9723 1752.5996 1726.3155 112.4426 -212453.3153 18428.2481 0.0000 0.0000 34384.2401 -155444.4970 298.1980 -189828.7371 -155352.4050 298.8028 123.7108 161.9149 561285.1657 -3.0142 -3.0090 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 5.3779 -3.64829 -52.1962 -3.64835 -32.1266 -58.6433 -52.196 -58.6438 174.79 GPRESSURE: 3396000 0.370318 -2.44893 26.6295 -13.146 44.737 -29.0496 -130.521 -64.4391 211.397 PRESSAVG: 3396000 -4.21588 23.0379 19.6778 23.0379 9.95006 21.2956 19.6779 21.2956 4.43468 GPRESSAVG: 3396000 -4.10083 23.1734 19.6644 22.99 9.77443 21.6839 19.5598 21.3988 4.27344 TIMING: 3396000 CPU: 9336.81, 0.00260715/step Wall: 9336.81, 0.00260715/step, 1.16163 hours remaining, 210.800781 MB of memory in use. ENERGY: 3396000 608.3586 1772.5698 1709.7004 97.2555 -212872.3010 18385.5054 0.0000 0.0000 34574.5903 -155724.3210 299.8488 -190298.9113 -155636.2115 298.2309 49.3472 85.5013 561157.7510 3.3896 3.3157 LDB: ============= START OF LOAD BALANCING ============== 9340.83 LDB: ============== END OF LOAD BALANCING =============== 9340.83 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9340.84 LDB: ============= START OF LOAD BALANCING ============== 9341.09 LDB: Largest compute 5832 load 0.018782 is 15.8% of average load 0.119059 LDB: Average compute 0.001338 is 1.1% of average load 0.119059 LDB: TIME 9341.1 LOAD: AVG 0.119059 MAX 0.164217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.758 MB LDB: TIME 9341.1 LOAD: AVG 0.119059 MAX 0.164217 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: TIME 9341.1 LOAD: AVG 0.119059 MAX 0.164217 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.961 MB LDB: ============== END OF LOAD BALANCING =============== 9341.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9341.1 PRESSURE: 3397000 220.002 223.347 -85.1805 223.348 61.5568 98.8935 -85.1811 98.8934 209.31 GPRESSURE: 3397000 281.94 255.411 -94.684 167.533 91.616 122.359 -52.3706 115.395 223.345 PRESSAVG: 3397000 -18.5041 1.38826 -8.06399 1.38826 -42.8914 -19.9432 -8.06396 -19.9432 54.4471 GPRESSAVG: 3397000 -18.7089 1.15566 -8.24356 1.25025 -42.7144 -19.7034 -7.74755 -20.3112 54.4165 TIMING: 3397000 CPU: 9339.38, 0.00256986/step Wall: 9339.38, 0.00256986/step, 1.1443 hours remaining, 209.894531 MB of memory in use. ENERGY: 3397000 572.8978 1745.1330 1712.7261 105.7208 -212681.2806 18614.9994 0.0000 0.0000 34281.1227 -155648.6807 297.3037 -189929.8034 -155555.5158 298.0030 163.6230 198.9668 561617.9698 -2.3161 -2.3356 PRESSURE: 3398000 -232.401 66.7116 -65.4533 66.7109 -324.928 -36.993 -65.4533 -36.9929 -212.886 GPRESSURE: 3398000 -185.404 167.642 -77.9863 -22.8557 -272.109 -26.999 -113.043 -102.145 -219.394 PRESSAVG: 3398000 50.6815 3.82517 -14.6921 3.82514 -22.2716 2.53389 -14.6921 2.53395 -24.6212 GPRESSAVG: 3398000 50.6027 3.86001 -14.564 3.67403 -22.2856 2.489 -15.0446 2.76349 -24.5056 TIMING: 3398000 CPU: 9341.94, 0.00256202/step Wall: 9341.94, 0.00256202/step, 1.1401 hours remaining, 210.097656 MB of memory in use. ENERGY: 3398000 592.0723 1758.8188 1735.3366 93.6419 -211794.3651 17804.8404 0.0000 0.0000 34246.5120 -155563.1432 297.0035 -189809.6551 -155468.2512 298.6241 -256.7384 -225.6355 561887.5599 1.2629 1.2705 PRESSURE: 3399000 -40.7512 -189.068 194.684 -189.067 -157.112 209.099 194.685 209.099 197.128 GPRESSURE: 3399000 -40.1753 -158.776 183.84 -167.321 -92.1466 197.786 164.803 117.4 227.034 PRESSAVG: 3399000 21.0413 -27.5933 26.9407 -27.5932 -24.6703 -4.15199 26.9407 -4.15196 12.6671 GPRESSAVG: 3399000 21.0334 -27.4625 26.4358 -27.3876 -24.7198 -4.47053 27.0245 -3.93986 12.6855 TIMING: 3399000 CPU: 9344.51, 0.00256392/step Wall: 9344.51, 0.00256392/step, 1.14023 hours remaining, 210.097656 MB of memory in use. ENERGY: 3399000 606.8809 1820.8714 1740.3759 90.9077 -212782.4940 18452.9780 0.0000 0.0000 34390.2337 -155680.2464 298.2499 -190070.4801 -155589.0555 298.2964 -0.2450 31.5707 561901.6947 3.0127 2.9997 PRESSURE: 3400000 -91.2501 128.219 42.9507 128.219 77.5233 -50.6039 42.9498 -50.6046 -97.8823 GPRESSURE: 3400000 -96.8777 96.1246 100.795 186.805 155.448 -47.7103 -26.3695 -49.2511 -81.3472 PRESSAVG: 3400000 19.9565 -6.21841 -8.16832 -6.21842 -20.9303 3.66236 -8.16828 3.66233 -2.03401 GPRESSAVG: 3400000 20.0126 -6.556 -7.87452 -6.01777 -20.9056 3.78984 -8.10612 3.90813 -1.98774 TIMING: 3400000 CPU: 9347.07, 0.00256503/step Wall: 9347.07, 0.00256503/step, 1.14001 hours remaining, 210.097656 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: 3400000 607.3294 1793.2036 1730.0244 111.1149 -212932.4746 18553.5152 0.0000 0.0000 34339.3714 -155797.9157 297.8088 -190137.2871 -155710.5194 297.9138 -37.2030 -7.5922 562500.3992 -1.0026 -0.9602 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 ============== 9351.14 LDB: ============== END OF LOAD BALANCING =============== 9351.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9351.15 LDB: ============= START OF LOAD BALANCING ============== 9351.4 LDB: Largest compute 5832 load 0.018632 is 15.7% of average load 0.119032 LDB: Average compute 0.001337 is 1.1% of average load 0.119032 LDB: TIME 9351.41 LOAD: AVG 0.119032 MAX 0.162503 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.938 MB LDB: TIME 9351.41 LOAD: AVG 0.119032 MAX 0.162503 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.016 MB LDB: TIME 9351.41 LOAD: AVG 0.119032 MAX 0.162503 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.016 MB LDB: ============== END OF LOAD BALANCING =============== 9351.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9351.41 PRESSURE: 3401000 -103.983 -87.5082 11.4249 -87.5088 -171.882 -126.412 11.4251 -126.411 157.796 GPRESSURE: 3401000 1.53379 -165.329 -10.197 32.8188 -140.445 -168.345 16.7934 -87.6607 120.169 PRESSAVG: 3401000 30.8831 18.1681 10.1 18.1681 -47.4079 -7.81245 10.1001 -7.81244 9.29246 GPRESSAVG: 3401000 31.0286 18.8012 10.041 17.9045 -47.6512 -7.91758 10.0987 -7.61694 9.27852 TIMING: 3401000 CPU: 9349.7, 0.00262728/step Wall: 9349.7, 0.00262728/step, 1.16695 hours remaining, 209.906250 MB of memory in use. ENERGY: 3401000 632.6203 1762.3091 1712.3285 88.1954 -212960.1382 18310.6544 0.0000 0.0000 34438.6498 -156015.3809 298.6698 -190454.0306 -155918.4828 298.2074 -39.3563 -6.2472 561585.9022 -2.4108 -2.4480 PRESSURE: 3402000 -6.46936 -73.9029 -16.7744 -73.9029 86.5087 -20.1204 -16.7742 -20.1194 119.266 GPRESSURE: 3402000 50.7105 -52.7222 4.0095 -40.1866 98.8702 -45.4467 22.8148 28.2801 153.13 PRESSAVG: 3402000 37.0512 -10.3952 -30.7406 -10.3952 -4.08273 -7.43477 -30.7406 -7.43477 -24.2571 GPRESSAVG: 3402000 36.6524 -10.8803 -30.6572 -10.7876 -3.6191 -7.45717 -30.4933 -7.58175 -24.3701 TIMING: 3402000 CPU: 9352.27, 0.00256748/step Wall: 9352.27, 0.00256748/step, 1.13968 hours remaining, 210.109375 MB of memory in use. ENERGY: 3402000 587.5328 1764.6281 1733.4250 98.3126 -212961.6193 18634.8167 0.0000 0.0000 34398.8746 -155744.0295 298.3249 -190142.9041 -155650.3397 297.5452 66.4351 100.9035 562856.4687 2.9038 2.8877 PRESSURE: 3403000 148.336 -93.3574 17.8679 -93.3573 85.5105 -96.0176 17.8673 -96.0177 160.695 GPRESSURE: 3403000 199.384 -150.496 75.7267 -72.9024 121.2 -194.27 53.7436 -157.262 185.516 PRESSAVG: 3403000 -18.8172 20.2414 14.9114 20.2414 31.9525 5.83903 14.9113 5.83901 -15.1132 GPRESSAVG: 3403000 -18.9466 19.9591 14.8624 20.4896 31.7454 6.03634 14.5935 6.10686 -14.8429 TIMING: 3403000 CPU: 9354.82, 0.00255532/step Wall: 9354.82, 0.00255532/step, 1.13357 hours remaining, 210.109375 MB of memory in use. ENERGY: 3403000 617.8331 1883.3908 1730.4307 126.1254 -212927.8770 18496.5954 0.0000 0.0000 34477.0709 -155596.4305 299.0030 -190073.5014 -155502.5927 298.9963 131.5138 168.7003 561015.0835 -0.6593 -0.6813 PRESSURE: 3404000 165.262 -25.5705 61.911 -25.5695 185.112 137.767 61.9119 137.768 80.6635 GPRESSURE: 3404000 176.869 -40.0541 16.8065 48.2385 272.539 97.0335 124.715 206.656 63.7908 PRESSAVG: 3404000 4.48206 7.59854 8.58694 7.59856 16.3182 8.27468 8.58693 8.27467 -6.65862 GPRESSAVG: 3404000 4.28509 7.6993 8.54262 7.53242 16.5793 8.64325 9.1403 7.86808 -6.83117 TIMING: 3404000 CPU: 9357.39, 0.00256589/step Wall: 9357.39, 0.00256589/step, 1.13755 hours remaining, 210.109375 MB of memory in use. ENERGY: 3404000 583.8680 1821.0326 1720.2616 104.5723 -212701.6098 18520.6184 0.0000 0.0000 34429.0562 -155522.2008 298.5866 -189951.2570 -155433.4921 299.0243 143.6792 171.0663 561721.9512 4.7139 4.6777 LDB: ============= START OF LOAD BALANCING ============== 9361.41 LDB: ============== END OF LOAD BALANCING =============== 9361.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9361.42 LDB: ============= START OF LOAD BALANCING ============== 9361.67 LDB: Largest compute 5832 load 0.017989 is 15.1% of average load 0.119120 LDB: Average compute 0.001337 is 1.1% of average load 0.119120 LDB: TIME 9361.68 LOAD: AVG 0.11912 MAX 0.164861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.805 MB LDB: TIME 9361.68 LOAD: AVG 0.11912 MAX 0.164861 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: TIME 9361.68 LOAD: AVG 0.11912 MAX 0.164861 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9361.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9361.68 PRESSURE: 3405000 -14.3784 33.0225 26.1919 33.0238 -78.3106 132.399 26.1916 132.398 11.6196 GPRESSURE: 3405000 55.9024 -4.87924 8.2204 55.1177 -68.6117 88.9297 71.431 168.838 30.663 PRESSAVG: 3405000 24.2932 14.3299 11.3567 14.3298 -10.3598 21.6621 11.3567 21.6621 3.65212 GPRESSAVG: 3405000 24.5952 14.2424 11.1802 14.5022 -10.6766 21.2052 11.7944 22.1382 3.44937 TIMING: 3405000 CPU: 9359.97, 0.00258223/step Wall: 9359.97, 0.00258223/step, 1.14407 hours remaining, 208.929688 MB of memory in use. ENERGY: 3405000 580.4978 1795.6640 1743.2613 108.6257 -212588.8891 18285.6310 0.0000 0.0000 34535.9217 -155539.2875 299.5134 -190075.2093 -155442.5049 298.9509 -27.0231 5.9846 561529.2243 5.8618 5.7893 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3405000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3405000 WRITING COORDINATES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3406000 27.5161 -42.7216 104.274 -42.7215 131.62 115.419 104.275 115.418 165.985 GPRESSURE: 3406000 26.7413 -57.8641 -2.72665 -91.2319 192.427 -22.4932 74.7939 188.841 201.519 PRESSAVG: 3406000 11.8955 7.374 -3.73883 7.37403 23.9025 44.9231 -3.73885 44.9232 -23.2945 GPRESSAVG: 3406000 11.6678 7.10462 -3.32224 7.14793 24.0423 44.8376 -4.52097 44.6422 -23.4718 TIMING: 3406000 CPU: 9362.55, 0.0025753/step Wall: 9362.55, 0.0025753/step, 1.14029 hours remaining, 208.929688 MB of memory in use. ENERGY: 3406000 603.2266 1791.7540 1724.6157 107.7194 -212986.4781 18672.0173 0.0000 0.0000 34518.7823 -155568.3628 299.3648 -190087.1451 -155467.9848 298.7340 108.3737 140.2292 561090.7712 4.1678 4.0794 PRESSURE: 3407000 -325.923 -106.816 64.4125 -106.816 -326.833 12.1735 64.4116 12.1719 -93.7598 GPRESSURE: 3407000 -299.473 -176.75 147.623 -102.862 -247.073 26.6119 19.962 -29.8755 -105.702 PRESSAVG: 3407000 -48.1173 -23.4507 -26.9717 -23.4507 18.8567 10.8793 -26.9717 10.8793 35.9942 GPRESSAVG: 3407000 -48.1137 -23.2699 -27.4257 -23.0255 18.6264 11.1041 -26.6003 10.4824 36.4612 TIMING: 3407000 CPU: 9365.11, 0.00256414/step Wall: 9365.11, 0.00256414/step, 1.13463 hours remaining, 208.929688 MB of memory in use. ENERGY: 3407000 613.7925 1828.0354 1741.1513 103.5795 -212296.9875 18032.2679 0.0000 0.0000 34481.1384 -155497.0225 299.0383 -189978.1609 -155406.3292 298.9562 -248.8384 -217.4161 562341.6742 2.2445 2.3246 PRESSURE: 3408000 203.554 -5.94857 -105.342 -5.94932 5.09037 96.4533 -105.343 96.4535 -206.029 GPRESSURE: 3408000 207.948 -6.49983 -172.638 -24.3541 56.6626 146.146 -1.44245 117.724 -161.787 PRESSAVG: 3408000 -7.43742 10.7782 11.7986 10.7783 18.1812 15.1281 11.7986 15.1281 9.50124 GPRESSAVG: 3408000 -7.48638 10.5299 12.2789 10.8326 18.4065 15.38 11.8753 15.351 9.49411 TIMING: 3408000 CPU: 9367.67, 0.00256364/step Wall: 9367.67, 0.00256364/step, 1.1337 hours remaining, 208.929688 MB of memory in use. ENERGY: 3408000 609.3208 1784.1804 1709.0966 104.1166 -212416.5809 18249.1940 0.0000 0.0000 34339.8049 -155620.8677 297.8126 -189960.6725 -155527.1690 298.8726 0.8720 34.2746 561355.2499 6.7483 6.8047 LDB: ============= START OF LOAD BALANCING ============== 9371.7 LDB: ============== END OF LOAD BALANCING =============== 9371.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9371.7 LDB: ============= START OF LOAD BALANCING ============== 9371.96 LDB: Largest compute 5832 load 0.018671 is 15.7% of average load 0.119182 LDB: Average compute 0.001341 is 1.1% of average load 0.119182 LDB: TIME 9371.96 LOAD: AVG 0.119182 MAX 0.166047 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.57 MB LDB: TIME 9371.96 LOAD: AVG 0.119182 MAX 0.166047 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: TIME 9371.96 LOAD: AVG 0.119182 MAX 0.166047 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: ============== END OF LOAD BALANCING =============== 9371.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9371.97 PRESSURE: 3409000 -63.1848 2.34756 75.1506 2.34624 101.621 63.6567 75.1512 63.6556 127.547 GPRESSURE: 3409000 -35.3457 -18.9783 64.8241 -25.3381 114.412 16.2396 80.8122 5.38425 188.317 PRESSAVG: 3409000 -26.0466 11.2619 6.63303 11.2619 69.2504 21.4437 6.63304 21.4438 -30.0155 GPRESSAVG: 3409000 -25.8219 11.6183 6.02524 11.4731 68.8379 21.5916 6.41458 21.1739 -29.782 TIMING: 3409000 CPU: 9370.25, 0.00257769/step Wall: 9370.25, 0.00257769/step, 1.1392 hours remaining, 212.218750 MB of memory in use. ENERGY: 3409000 605.3463 1758.1087 1738.4206 98.8288 -212732.1724 18401.5776 0.0000 0.0000 34427.2720 -155702.6182 298.5712 -190129.8903 -155611.3699 298.5027 55.3276 89.1276 561432.0040 4.3961 4.4113 PRESSURE: 3410000 -285.994 -76.5488 24.6573 -76.5481 -394.023 15.0163 24.6569 15.0162 -137.247 GPRESSURE: 3410000 -264.931 -82.6389 33.914 -85.4176 -343.822 70.6967 -9.85587 -99.8875 -93.8988 PRESSAVG: 3410000 22.9068 -49.8409 7.6206 -49.8409 -22.0989 11.6303 7.62063 11.6302 -5.99093 GPRESSAVG: 3410000 22.6888 -50.0109 8.37996 -49.8072 -21.7995 11.4999 7.52928 11.9431 -5.99438 TIMING: 3410000 CPU: 9372.82, 0.0025685/step Wall: 9372.82, 0.0025685/step, 1.13442 hours remaining, 212.218750 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: 3410000 588.1459 1816.4231 1748.2820 89.6341 -212283.4420 17886.7649 0.0000 0.0000 34240.0459 -155914.1461 296.9474 -190154.1920 -155822.4508 298.3107 -272.4213 -234.2172 562351.3224 -1.7277 -1.7017 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 -188.989 232.111 100.2 232.112 119.745 -48.2757 100.2 -48.2772 -360.799 GPRESSURE: 3411000 -138.799 166.061 170.018 173.08 128.823 -22.2381 -41.7432 12.8505 -328.816 PRESSAVG: 3411000 0.737124 -2.79922 10.6799 -2.79923 8.15409 9.20781 10.6798 9.20781 -3.96514 GPRESSAVG: 3411000 0.727011 -2.8711 10.5492 -2.73573 8.205 9.19142 10.9235 8.77665 -3.94257 TIMING: 3411000 CPU: 9375.44, 0.00261757/step Wall: 9375.44, 0.00261757/step, 1.15537 hours remaining, 212.343750 MB of memory in use. ENERGY: 3411000 591.5896 1768.2285 1706.7240 99.3998 -212053.5599 18012.4164 0.0000 0.0000 34369.1193 -155506.0822 298.0668 -189875.2015 -155411.7830 298.2986 -143.3479 -112.9308 561688.5098 1.6420 1.6631 PRESSURE: 3412000 -29.2783 20.2789 -20.9389 20.2797 68.2037 89.9225 -20.9386 89.9209 163.183 GPRESSURE: 3412000 -38.0591 92.1028 -38.952 4.7539 117.689 73.3307 31.7361 128.76 217.991 PRESSAVG: 3412000 24.975 1.05935 6.74672 1.05937 31.7823 4.08518 6.74668 4.08515 -49.9891 GPRESSAVG: 3412000 25.2675 0.912571 6.53711 0.611397 31.5633 4.15023 6.74891 4.77762 -49.8868 TIMING: 3412000 CPU: 9378, 0.00256532/step Wall: 9378, 0.00256532/step, 1.13159 hours remaining, 212.343750 MB of memory in use. ENERGY: 3412000 604.4638 1819.8394 1739.4427 102.3413 -212518.6426 18377.9671 0.0000 0.0000 34374.7858 -155499.8025 298.1160 -189874.5884 -155401.1687 298.7544 67.3693 99.2069 562582.1059 2.2561 2.3147 LDB: ============= START OF LOAD BALANCING ============== 9382.03 LDB: ============== END OF LOAD BALANCING =============== 9382.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9382.03 LDB: ============= START OF LOAD BALANCING ============== 9382.28 LDB: Largest compute 5832 load 0.018904 is 15.9% of average load 0.119096 LDB: Average compute 0.001336 is 1.1% of average load 0.119096 LDB: TIME 9382.29 LOAD: AVG 0.119096 MAX 0.166193 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.773 MB LDB: TIME 9382.29 LOAD: AVG 0.119096 MAX 0.166193 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: TIME 9382.29 LOAD: AVG 0.119096 MAX 0.166193 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: ============== END OF LOAD BALANCING =============== 9382.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9382.3 PRESSURE: 3413000 -174.86 84.9347 42.306 84.9368 276.591 -111.306 42.305 -111.306 -63.7826 GPRESSURE: 3413000 -133.675 93.8202 -46.761 72.3356 275.417 -51.8044 99.0082 -51.869 -6.51918 PRESSAVG: 3413000 0.0479242 20.2438 -19.8594 20.2438 16.6762 -1.67991 -19.8594 -1.67988 7.74777 GPRESSAVG: 3413000 -0.287846 20.4644 -20.083 20.6572 16.6301 -1.74645 -19.5797 -1.81346 8.15568 TIMING: 3413000 CPU: 9380.57, 0.00256816/step Wall: 9380.57, 0.00256816/step, 1.13213 hours remaining, 208.109375 MB of memory in use. ENERGY: 3413000 602.1719 1784.5530 1717.6689 102.5763 -212312.0654 18140.7184 0.0000 0.0000 34585.0810 -155379.2958 299.9398 -189964.3769 -155283.5785 298.7828 12.6494 45.0743 560083.3454 8.1573 8.1660 PRESSURE: 3414000 -42.0026 70.3042 -47.3658 70.3039 233.206 10.537 -47.3662 10.5375 -71.3471 GPRESSURE: 3414000 5.88877 118.213 -107.827 128.207 235.581 63.8691 -47.639 -8.74297 -3.67289 PRESSAVG: 3414000 -7.15618 14.3343 22.4812 14.3343 19.6412 25.3061 22.4812 25.3061 2.08126 GPRESSAVG: 3414000 -6.83791 14.3541 22.3857 14.1399 19.527 25.6414 22.2245 25.1481 1.92487 TIMING: 3414000 CPU: 9383.13, 0.00256001/step Wall: 9383.13, 0.00256001/step, 1.12783 hours remaining, 208.308594 MB of memory in use. ENERGY: 3414000 599.4074 1789.3120 1728.4660 98.9913 -212600.8068 18294.7093 0.0000 0.0000 34648.4588 -155441.4619 300.4894 -190089.9207 -155355.9459 299.7278 39.9521 79.2655 560397.4430 4.8554 4.8713 PRESSURE: 3415000 74.7049 141.331 -21.1613 141.33 -2.79427 147.929 -21.162 147.93 -14.1798 GPRESSURE: 3415000 105.004 80.908 -13.7508 129.524 -2.54215 192.944 -43.782 86.5496 45.1032 PRESSAVG: 3415000 6.03356 -1.43418 -10.6528 -1.43419 18.0687 -5.84763 -10.6529 -5.84764 -9.44576 GPRESSAVG: 3415000 5.90827 -1.67522 -10.6504 -1.03283 18.15 -5.95099 -10.8022 -5.70818 -9.43754 TIMING: 3415000 CPU: 9385.7, 0.00257208/step Wall: 9385.7, 0.00257208/step, 1.13243 hours remaining, 208.308594 MB of memory in use. ENERGY: 3415000 613.7188 1758.5453 1734.9661 106.8565 -212496.2933 18393.1695 0.0000 0.0000 34494.6300 -155394.4070 299.1553 -189889.0371 -155302.6568 298.7326 19.2436 49.1883 561930.3879 4.8855 4.8736 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 -317.318 71.9543 117.953 71.9533 -47.2857 85.5243 117.952 85.5245 30.8234 GPRESSURE: 3416000 -249.242 56.5867 -27.6724 48.4772 -19.4009 164.45 200.408 10.0212 39.9708 PRESSAVG: 3416000 8.29898 5.75395 12.0912 5.75397 12.846 31.2698 12.0912 31.2698 -9.89472 GPRESSAVG: 3416000 8.18452 5.96776 12.0798 5.73693 13.0029 30.874 12.3978 31.4945 -10.0557 TIMING: 3416000 CPU: 9388.3, 0.00260128/step Wall: 9388.3, 0.00260128/step, 1.14456 hours remaining, 208.308594 MB of memory in use. ENERGY: 3416000 621.1259 1819.1109 1730.8624 92.6213 -212513.0230 18263.5882 0.0000 0.0000 34333.8194 -155651.8949 297.7607 -189985.7143 -155564.8225 298.3176 -111.2601 -76.2240 562656.4363 3.7501 3.7106 LDB: ============= START OF LOAD BALANCING ============== 9392.33 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9392.33 LDB: =============== DONE WITH MIGRATION ================ 9392.33 LDB: ============= START OF LOAD BALANCING ============== 9392.59 LDB: Largest compute 5832 load 0.019413 is 16.3% of average load 0.119143 LDB: Average compute 0.001336 is 1.1% of average load 0.119143 LDB: TIME 9392.59 LOAD: AVG 0.119143 MAX 0.166844 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 9392.59 LOAD: AVG 0.119143 MAX 0.166844 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: TIME 9392.59 LOAD: AVG 0.119143 MAX 0.166844 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: ============== END OF LOAD BALANCING =============== 9392.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9392.6 PRESSURE: 3417000 -209.643 96.6334 -71.4284 96.6327 125.706 -128.753 -71.4283 -128.754 106.223 GPRESSURE: 3417000 -116.781 149.797 -147.68 24.3899 114.902 -105.073 -88.9687 -92.3891 134.156 PRESSAVG: 3417000 -32.066 13.0896 -3.3251 13.0896 12.7662 21.7713 -3.32509 21.7713 21.9891 GPRESSAVG: 3417000 -32.0747 13.0433 -3.6826 13.3267 12.8262 21.9829 -3.42757 21.8059 22.1243 TIMING: 3417000 CPU: 9390.88, 0.00257983/step Wall: 9390.88, 0.00257983/step, 1.13441 hours remaining, 207.648438 MB of memory in use. ENERGY: 3417000 639.8798 1780.6104 1730.2349 107.6981 -212625.3331 18333.5487 0.0000 0.0000 34260.8431 -155772.5180 297.1278 -190033.3610 -155671.1393 298.0996 7.4287 44.0923 560365.4286 0.8964 0.9586 PRESSURE: 3418000 171.473 -116.755 -241.637 -116.756 196.779 140.332 -241.637 140.333 45.8716 GPRESSURE: 3418000 232.675 -136.948 -209.233 -78.1354 249.418 111.206 -281.205 139.592 58.7335 PRESSAVG: 3418000 24.4633 18.9572 -32.9623 18.9572 21.3209 -3.09463 -32.9623 -3.09464 -30.7226 GPRESSAVG: 3418000 24.3014 19.1949 -32.452 18.508 21.2336 -3.38522 -33.5018 -3.41067 -30.6808 TIMING: 3418000 CPU: 9393.45, 0.00256675/step Wall: 9393.45, 0.00256675/step, 1.12794 hours remaining, 207.648438 MB of memory in use. ENERGY: 3418000 556.4812 1744.9279 1741.2723 104.1683 -212688.8667 18448.0053 0.0000 0.0000 34291.8972 -155802.1146 297.3971 -190094.0118 -155707.5853 298.2332 138.0414 180.2753 561200.3561 5.0205 4.9514 PRESSURE: 3419000 57.3004 -35.7915 22.3035 -35.7909 -165.908 -104.814 22.3028 -104.813 -70.0749 GPRESSURE: 3419000 111.876 -20.2512 3.13929 28.9662 -135.53 -165.025 0.436694 -89.6911 -46.4339 PRESSAVG: 3419000 15.0123 3.5657 -5.85567 3.56571 -11.8481 6.86555 -5.85565 6.86553 -14.8668 GPRESSAVG: 3419000 14.993 3.28501 -6.24514 3.53364 -11.5953 7.25139 -5.18382 6.81429 -14.9611 TIMING: 3419000 CPU: 9396.02, 0.00256873/step Wall: 9396.02, 0.00256873/step, 1.1281 hours remaining, 207.648438 MB of memory in use. ENERGY: 3419000 600.5354 1753.1307 1734.0224 94.9745 -212703.6372 18380.0734 0.0000 0.0000 34422.5101 -155718.3908 298.5299 -190140.9008 -155621.9723 297.9966 -59.5607 -23.3627 564049.0970 -3.9009 -3.8544 PRESSURE: 3420000 -71.1895 138.194 40.9738 138.194 -236.539 -73.9609 40.9737 -73.9613 -239.919 GPRESSURE: 3420000 -28.7217 151.053 38.7659 121.399 -220.393 22.8778 75.5687 -94.3788 -199.528 PRESSAVG: 3420000 6.73443 14.8515 19.4757 14.8515 -7.51825 13.5972 19.4757 13.5972 -11.5727 GPRESSAVG: 3420000 6.83825 14.7924 20.0046 15.0422 -7.46673 13.721 19.5907 13.4513 -11.5805 TIMING: 3420000 CPU: 9398.58, 0.00256/step Wall: 9398.58, 0.00256/step, 1.12355 hours remaining, 207.648438 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: 3420000 603.0095 1808.2782 1731.8260 105.7227 -212199.4454 18071.1308 0.0000 0.0000 34385.8479 -155493.6302 298.2119 -189879.4781 -155402.4343 298.5339 -182.5489 -149.5478 562376.8019 -4.1188 -4.0697 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 ============== 9403.2 LDB: ============== END OF LOAD BALANCING =============== 9403.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9403.2 LDB: ============= START OF LOAD BALANCING ============== 9403.46 LDB: Largest compute 5832 load 0.019727 is 16.6% of average load 0.119176 LDB: Average compute 0.001333 is 1.1% of average load 0.119176 LDB: TIME 9403.46 LOAD: AVG 0.119176 MAX 0.164676 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 9403.46 LOAD: AVG 0.119176 MAX 0.164676 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.164 MB LDB: TIME 9403.46 LOAD: AVG 0.119176 MAX 0.164676 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9403.47 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9403.47 PRESSURE: 3421000 124.515 33.3216 66.9719 33.3218 8.90453 -60.4001 66.9711 -60.4005 198.782 GPRESSURE: 3421000 223.821 10.3926 95.4166 34.3769 40.9683 -63.5988 65.0461 -24.6549 166.54 PRESSAVG: 3421000 44.0554 -10.3909 17.4023 -10.3909 14.3784 -11.5421 17.4023 -11.5421 -37.2493 GPRESSAVG: 3421000 43.6328 -10.5663 17.5303 -10.586 14.5839 -11.751 17.0106 -11.0053 -37.1543 TIMING: 3421000 CPU: 9401.75, 0.00317018/step Wall: 9401.75, 0.00317018/step, 1.39047 hours remaining, 209.574219 MB of memory in use. ENERGY: 3421000 592.1531 1767.9146 1758.1367 103.6483 -212717.7233 18443.9059 0.0000 0.0000 33933.4078 -156118.5569 294.2881 -190051.9647 -156024.8819 298.1179 110.7337 143.7765 560450.0954 7.0615 7.0208 PRESSURE: 3422000 196.123 -45.423 131.615 -45.423 -87.6023 -42.9168 131.616 -42.9158 257.669 GPRESSURE: 3422000 219.788 -66.0924 123.753 -58.618 -55.3242 36.0852 165.041 -24.9198 284.738 PRESSAVG: 3422000 1.10347 8.4092 16.4342 8.40918 13.8492 -29.2859 16.4342 -29.2859 -10.7997 GPRESSAVG: 3422000 1.33653 8.86516 16.1924 8.28308 13.8251 -29.0265 16.4343 -29.417 -10.7718 TIMING: 3422000 CPU: 9404.3, 0.00255419/step Wall: 9404.3, 0.00255419/step, 1.11959 hours remaining, 209.777344 MB of memory in use. ENERGY: 3422000 563.8735 1779.6617 1730.3742 101.2690 -212955.3194 18446.2617 0.0000 0.0000 34552.3694 -155781.5099 299.6561 -190333.8793 -155690.6048 297.2580 122.0631 149.7339 560909.5819 1.3843 1.4633 PRESSURE: 3423000 -317.948 12.2484 124.361 12.2482 -180.782 -79.1625 124.361 -79.1612 -30.0433 GPRESSURE: 3423000 -267.23 15.3807 8.93941 -67.19 -162.572 -118.768 171.644 -71.6928 0.137577 PRESSAVG: 3423000 17.4768 -2.10819 -16.7601 -2.10822 -38.6649 4.74929 -16.7601 4.74931 24.7106 GPRESSAVG: 3423000 17.2746 -2.26769 -16.9698 -2.02053 -38.3235 5.12979 -16.5324 4.22893 24.6458 TIMING: 3423000 CPU: 9406.86, 0.00255417/step Wall: 9406.86, 0.00255417/step, 1.11887 hours remaining, 209.777344 MB of memory in use. ENERGY: 3423000 586.3599 1735.5474 1730.9785 100.7770 -212255.6836 18089.4217 0.0000 0.0000 34434.7744 -155577.8248 298.6362 -190012.5992 -155494.2954 298.4294 -176.2579 -143.2217 563175.1801 1.1741 1.1990 PRESSURE: 3424000 -172.4 139.314 127.991 139.315 -179.121 -131.248 127.991 -131.248 -15.0282 GPRESSURE: 3424000 -181.742 143.464 140.639 96.7422 -170.028 -120.784 106.891 -229.813 81.5087 PRESSAVG: 3424000 -10.0185 4.12299 13.7086 4.12303 22.026 -34.5141 13.7086 -34.5141 -1.39718 GPRESSAVG: 3424000 -9.85817 3.89832 14.1434 4.53292 21.8445 -34.9676 13.9614 -34.2298 -1.51387 TIMING: 3424000 CPU: 9409.41, 0.00255523/step Wall: 9409.41, 0.00255523/step, 1.11863 hours remaining, 209.777344 MB of memory in use. ENERGY: 3424000 629.4323 1747.1819 1726.3231 117.6587 -212491.6794 18194.3993 0.0000 0.0000 34414.5262 -155662.1578 298.4606 -190076.6840 -155568.0767 298.8303 -122.1830 -90.0873 561454.9388 3.5368 3.4908 LDB: ============= START OF LOAD BALANCING ============== 9413.44 LDB: ============== END OF LOAD BALANCING =============== 9413.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9413.44 LDB: ============= START OF LOAD BALANCING ============== 9413.69 LDB: Largest compute 5832 load 0.018979 is 15.9% of average load 0.119125 LDB: Average compute 0.001339 is 1.1% of average load 0.119125 LDB: TIME 9413.7 LOAD: AVG 0.119125 MAX 0.168053 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.141 MB LDB: TIME 9413.7 LOAD: AVG 0.119125 MAX 0.168053 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.141 MB LDB: TIME 9413.7 LOAD: AVG 0.119125 MAX 0.168053 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.141 MB LDB: ============== END OF LOAD BALANCING =============== 9413.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9413.7 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: 3425000 -27.9275 45.1905 -37.9731 45.1903 168.316 -58.4768 -37.974 -58.4775 80.0889 GPRESSURE: 3425000 -21.626 76.9604 -17.7168 -7.16976 228.384 -59.4153 -24.4922 -108.299 110.293 PRESSAVG: 3425000 44.2967 21.7436 0.249099 21.7436 -33.4702 13.8682 0.249089 13.8682 -6.92165 GPRESSAVG: 3425000 44.3901 21.9124 0.419075 21.5055 -33.4329 14.0238 -0.124477 13.8272 -6.9816 TIMING: 3425000 CPU: 9412.03, 0.00262202/step Wall: 9412.03, 0.00262202/step, 1.14714 hours remaining, 208.816406 MB of memory in use. ENERGY: 3425000 610.8756 1726.4629 1739.6634 99.8435 -212896.6524 18471.2767 0.0000 0.0000 34589.9224 -155658.6079 299.9817 -190248.5303 -155568.0659 298.8644 73.4924 105.6837 560177.5913 1.3016 1.3252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3425000 PRESSURE: 3426000 -100.478 5.41245 19.5123 5.41315 -30.5464 142.519 19.5138 142.52 15.962 GPRESSURE: 3426000 -95.2463 -42.047 18.2498 -67.405 10.8338 173.287 -14.8553 74.5042 67.2705 PRESSAVG: 3426000 -5.67585 -9.16753 -1.01504 -9.16748 -2.93979 0.338037 -1.01509 0.337988 11.1413 GPRESSAVG: 3426000 -5.58944 -9.3474 -1.2883 -9.18468 -3.2341 -0.221615 -0.600673 0.658598 11.3108 TIMING: 3426000 CPU: 9414.6, 0.00256625/step Wall: 9414.6, 0.00256625/step, 1.12202 hours remaining, 208.816406 MB of memory in use. ENERGY: 3426000 620.9144 1796.0711 1742.0318 104.8264 -212500.0566 18236.2629 0.0000 0.0000 34536.6429 -155463.3071 299.5197 -189999.9500 -155368.4328 299.0086 -38.3542 -5.7140 561098.8815 0.8419 0.8291 PRESSURE: 3427000 103.423 -107.43 -122.321 -107.429 388.253 71.8596 -122.322 71.8584 79.9621 GPRESSURE: 3427000 99.6813 -79.8521 -133.278 -115.036 435.398 88.6637 -138.829 24.7376 126.426 PRESSAVG: 3427000 -45.1047 -8.18297 4.43504 -8.18297 20.8294 -1.06272 4.43504 -1.06276 6.20976 GPRESSAVG: 3427000 -45.6685 -8.5479 4.85477 -8.15704 21.1421 -0.896792 3.59272 -1.2428 6.38306 TIMING: 3427000 CPU: 9417.16, 0.0025609/step Wall: 9417.16, 0.0025609/step, 1.11897 hours remaining, 208.816406 MB of memory in use. ENERGY: 3427000 613.1465 1779.9193 1722.9983 106.8249 -212968.5658 18641.5875 0.0000 0.0000 34482.3347 -155621.7546 299.0487 -190104.0894 -155520.4551 299.0212 190.5460 220.5019 562196.4907 -6.0218 -6.0478 PRESSURE: 3428000 -26.5128 -114.748 66.7655 -114.75 -46.342 -54.2878 66.7656 -54.2885 -241.868 GPRESSURE: 3428000 -14.8577 -102.641 13.8297 -202.544 -64.2677 24.5584 124.377 -68.8376 -146.454 PRESSAVG: 3428000 -1.70295 5.36035 -3.45931 5.36037 -2.40227 8.81406 -3.45934 8.81405 10.9292 GPRESSAVG: 3428000 -1.89093 5.69016 -3.52864 5.29892 -2.49818 9.00062 -3.33747 8.51919 10.9057 TIMING: 3428000 CPU: 9419.73, 0.00256618/step Wall: 9419.73, 0.00256618/step, 1.12056 hours remaining, 208.816406 MB of memory in use. ENERGY: 3428000 586.3126 1802.0403 1737.0355 98.3754 -212130.6646 17974.3626 0.0000 0.0000 34631.0115 -155301.5267 300.3381 -189932.5382 -155205.7592 298.5281 -104.9077 -75.1931 562820.8853 2.2747 2.1722 LDB: ============= START OF LOAD BALANCING ============== 9423.76 LDB: ============== END OF LOAD BALANCING =============== 9423.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9423.76 LDB: ============= START OF LOAD BALANCING ============== 9424.02 LDB: Largest compute 5832 load 0.019161 is 16.1% of average load 0.119094 LDB: Average compute 0.001341 is 1.1% of average load 0.119094 LDB: TIME 9424.02 LOAD: AVG 0.119094 MAX 0.166686 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 9424.02 LOAD: AVG 0.119094 MAX 0.166686 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: TIME 9424.02 LOAD: AVG 0.119094 MAX 0.166686 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9424.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9424.03 PRESSURE: 3429000 75.0486 -14.1701 -115.06 -14.1699 -131.107 79.8508 -115.059 79.8508 -93.2792 GPRESSURE: 3429000 122.781 25.952 -109.614 -46.1989 -137.316 144.45 -145.109 64.7527 -23.2582 PRESSAVG: 3429000 -1.83376 15.0117 12.5821 15.0117 25.0383 -5.83717 12.5822 -5.83721 -16.5731 GPRESSAVG: 3429000 -1.74194 14.4798 12.2326 15.5974 24.8266 -5.86942 12.6657 -5.86002 -16.9021 TIMING: 3429000 CPU: 9422.31, 0.00258257/step Wall: 9422.31, 0.00258257/step, 1.127 hours remaining, 208.929688 MB of memory in use. ENERGY: 3429000 624.7697 1748.0252 1768.7739 98.6463 -212040.2082 18103.8035 0.0000 0.0000 34203.0423 -155493.1473 296.6265 -189696.1896 -155402.4844 299.4471 -49.7791 -12.5978 560849.8823 2.2105 2.0608 PRESSURE: 3430000 -109.296 173.819 131.66 173.819 -55.2663 -166.29 131.661 -166.288 -266.379 GPRESSURE: 3430000 -104.872 159.367 87.459 183.065 27.4671 -167.883 199.477 -60.193 -253.047 PRESSAVG: 3430000 0.728355 28.3391 1.20253 28.339 24.0709 0.504204 1.20255 0.504209 1.54492 GPRESSAVG: 3430000 0.349427 28.7478 1.05642 27.7959 24.1388 0.87559 1.79467 0.535611 1.75498 TIMING: 3430000 CPU: 9424.88, 0.00256654/step Wall: 9424.88, 0.00256654/step, 1.1193 hours remaining, 209.132812 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: 3430000 601.8924 1751.4453 1740.7389 104.8014 -212218.1542 18175.5224 0.0000 0.0000 34313.3516 -155530.4022 297.5832 -189843.7538 -155446.1921 298.7238 -143.6472 -110.1509 562761.0612 8.7814 8.7477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3430000 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: 3431000 111.355 -68.8551 -45.5756 -68.8533 298.896 61.7156 -45.5747 61.7165 10.8716 GPRESSURE: 3431000 119.603 -80.0169 -40.4894 -21.9581 358.937 1.94964 -81.0214 73.1162 40.5985 PRESSAVG: 3431000 -5.59837 33.7719 0.171406 33.7718 7.56658 -10.8814 0.171364 -10.8814 -4.59868 GPRESSAVG: 3431000 -5.40959 33.9148 0.264077 33.5192 7.40499 -11.2783 -0.0529305 -10.2354 -4.62849 TIMING: 3431000 CPU: 9427.47, 0.00259572/step Wall: 9427.47, 0.00259572/step, 1.1313 hours remaining, 209.132812 MB of memory in use. ENERGY: 3431000 560.3547 1826.6172 1723.2964 90.0990 -212349.7594 18381.4586 0.0000 0.0000 34449.3746 -155318.5591 298.7628 -189767.9336 -155225.5043 298.9048 140.3743 173.0462 561461.2126 -0.8768 -0.8777 PRESSURE: 3432000 6.08357 -13.1191 81.2731 -13.1186 278.065 -6.73059 81.2726 -6.73188 -3.81936 GPRESSURE: 3432000 78.1105 16.3713 71.968 14.4127 290.94 -76.633 91.401 4.96667 -2.39489 PRESSAVG: 3432000 -30.7521 -26.2474 -7.8401 -26.2474 36.1459 31.8664 -7.84012 31.8664 6.96961 GPRESSAVG: 3432000 -30.7943 -26.9359 -7.49702 -25.7009 36.3195 31.7624 -7.71956 31.5633 7.04553 TIMING: 3432000 CPU: 9430.04, 0.00256722/step Wall: 9430.04, 0.00256722/step, 1.11817 hours remaining, 209.132812 MB of memory in use. ENERGY: 3432000 602.3256 1809.8336 1736.7145 99.5439 -212711.3237 18585.1844 0.0000 0.0000 34386.5622 -155491.1594 298.2181 -189877.7216 -155398.1605 299.1648 93.4432 122.2184 563797.9605 4.1211 4.1902 LDB: ============= START OF LOAD BALANCING ============== 9434.06 LDB: ============== END OF LOAD BALANCING =============== 9434.06 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9434.07 LDB: ============= START OF LOAD BALANCING ============== 9434.32 LDB: Largest compute 5832 load 0.018713 is 15.7% of average load 0.119092 LDB: Average compute 0.001335 is 1.1% of average load 0.119092 LDB: TIME 9434.33 LOAD: AVG 0.119092 MAX 0.169447 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.5 MB LDB: TIME 9434.33 LOAD: AVG 0.119092 MAX 0.169447 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: TIME 9434.33 LOAD: AVG 0.119092 MAX 0.169447 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9434.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9434.33 PRESSURE: 3433000 39.3436 86.6201 135.103 86.6203 32.9302 28.9898 135.104 28.9903 238.191 GPRESSURE: 3433000 95.4247 24.2603 261.271 95.2421 79.6349 -5.64827 130.886 -42.4652 251.024 PRESSAVG: 3433000 6.39852 -3.00631 5.8382 -3.00634 12.0484 -8.28955 5.83819 -8.28949 -20.3567 GPRESSAVG: 3433000 6.59488 -2.76397 5.60434 -3.17094 11.7925 -8.5244 5.30701 -8.14696 -20.1288 TIMING: 3433000 CPU: 9432.61, 0.00257393/step Wall: 9432.61, 0.00257393/step, 1.12037 hours remaining, 208.085938 MB of memory in use. ENERGY: 3433000 625.0299 1771.1825 1745.4653 94.8213 -212670.9278 18443.9088 0.0000 0.0000 34606.9987 -155383.5213 300.1298 -189990.5200 -155295.1706 298.7144 103.4882 142.0280 559805.4112 -0.6366 -0.5805 PRESSURE: 3434000 71.7344 203.904 -50.2171 203.904 39.1034 58.0712 -50.2165 58.072 91.2991 GPRESSURE: 3434000 97.8517 161.707 -11.2005 140.95 82.0854 23.8496 1.39992 73.4254 117.305 PRESSAVG: 3434000 3.90679 31.7428 26.6385 31.7428 53.1119 18.1719 26.6385 18.1719 -30.522 GPRESSAVG: 3434000 3.5829 31.7282 26.9173 31.4047 53.3421 18.3702 27.0436 17.9578 -30.3855 TIMING: 3434000 CPU: 9435.18, 0.00256918/step Wall: 9435.18, 0.00256918/step, 1.11759 hours remaining, 208.289062 MB of memory in use. ENERGY: 3434000 585.1876 1790.0161 1727.6444 103.9266 -212501.1680 18291.3231 0.0000 0.0000 34525.3632 -155477.7072 299.4219 -190003.0704 -155378.9928 298.8607 67.3790 99.0808 560457.9478 8.8322 8.8465 WRITING VELOCITIES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3435000 WRITING COORDINATES TO RESTART FILE AT STEP 3435000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3435000 -121.893 -107.668 19.0533 -107.668 28.6287 -31.1586 19.0542 -31.1576 240.572 GPRESSURE: 3435000 -119.109 -109.845 -10.2116 -100.138 40.5454 -3.3271 49.4307 22.3709 315.602 PRESSAVG: 3435000 -10.8569 15.8697 -29.2969 15.8697 -1.89006 -16.0878 -29.2969 -16.0879 18.6366 GPRESSAVG: 3435000 -10.6389 15.9149 -29.3255 16.0895 -2.20634 -15.8583 -29.4308 -15.5655 18.7819 TIMING: 3435000 CPU: 9437.76, 0.00258187/step Wall: 9437.76, 0.00258187/step, 1.12239 hours remaining, 208.289062 MB of memory in use. ENERGY: 3435000 590.5378 1767.7882 1727.2916 96.1736 -212938.9300 18553.9874 0.0000 0.0000 34580.7954 -155622.3561 299.9026 -190203.1515 -155522.4427 298.7396 49.1025 79.0126 560285.0312 1.9632 1.9789 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3435000 PRESSURE: 3436000 118.812 71.1491 3.75927 71.1483 -7.63309 -77.4848 3.75786 -77.4844 181.939 GPRESSURE: 3436000 167.984 132.812 -5.67208 22.4083 64.5092 -131.848 4.19047 -98.9749 162.06 PRESSAVG: 3436000 -7.00079 -4.29071 -14.3952 -4.29069 10.875 -7.852 -14.3952 -7.85197 8.26747 GPRESSAVG: 3436000 -6.94647 -4.50508 -14.5374 -4.29199 11.0799 -7.88889 -14.1444 -7.67197 8.13769 TIMING: 3436000 CPU: 9440.34, 0.00257113/step Wall: 9440.34, 0.00257113/step, 1.11701 hours remaining, 208.289062 MB of memory in use. ENERGY: 3436000 621.2982 1796.0738 1736.2264 108.3597 -212930.7730 18395.5371 0.0000 0.0000 34360.5708 -155912.7071 297.9927 -190273.2779 -155812.3224 298.1818 97.7059 131.5176 559753.5434 4.0472 4.0904 LDB: ============= START OF LOAD BALANCING ============== 9444.37 LDB: ============== END OF LOAD BALANCING =============== 9444.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9444.37 LDB: ============= START OF LOAD BALANCING ============== 9444.63 LDB: Largest compute 5832 load 0.021505 is 18.1% of average load 0.119136 LDB: Average compute 0.001336 is 1.1% of average load 0.119136 LDB: TIME 9444.63 LOAD: AVG 0.119136 MAX 0.170303 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.82 MB LDB: TIME 9444.63 LOAD: AVG 0.119136 MAX 0.170303 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: TIME 9444.63 LOAD: AVG 0.119136 MAX 0.170303 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.84 MB LDB: ============== END OF LOAD BALANCING =============== 9444.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9444.64 PRESSURE: 3437000 68.5912 36.4485 3.77532 36.4489 -108.966 82.807 3.77431 82.8071 -86.2336 GPRESSURE: 3437000 116.187 14.612 -35.3293 54.75 -77.0882 130.428 111.49 -13.4508 -70.2228 PRESSAVG: 3437000 20.9239 14.4295 -11.221 14.4295 -9.44717 -12.0458 -11.221 -12.0458 -10.6397 GPRESSAVG: 3437000 20.9281 14.3594 -11.4419 14.3595 -9.60728 -11.9074 -11.2677 -12.3653 -10.6719 TIMING: 3437000 CPU: 9442.93, 0.00259006/step Wall: 9442.93, 0.00259006/step, 1.12452 hours remaining, 210.730469 MB of memory in use. ENERGY: 3437000 579.4159 1822.2966 1736.2943 116.8501 -212239.9276 18119.8747 0.0000 0.0000 34292.3249 -155572.8711 297.4008 -189865.1960 -155483.2246 297.9642 -42.2027 -10.3746 561209.6857 0.2790 0.2163 PRESSURE: 3438000 -25.5632 -27.2405 -92.3857 -27.2404 -208.067 212.356 -92.385 212.356 -171.592 GPRESSURE: 3438000 -7.02722 -39.6422 -68.6197 77.9921 -197.679 297.644 -93.9255 92.5088 -113.433 PRESSAVG: 3438000 15.8011 16.9152 29.4187 16.9152 10.887 -27.2948 29.4187 -27.2947 -22.7981 GPRESSAVG: 3438000 15.8958 17.4513 29.5353 16.6103 10.829 -26.8941 29.2482 -27.0909 -22.7011 TIMING: 3438000 CPU: 9445.5, 0.00257391/step Wall: 9445.5, 0.00257391/step, 1.11679 hours remaining, 210.933594 MB of memory in use. ENERGY: 3438000 612.7186 1801.6666 1745.4463 98.3896 -212485.7568 18077.7705 0.0000 0.0000 34684.9645 -155464.8007 300.8060 -190149.7652 -155369.4594 298.9491 -135.0742 -106.0466 560914.9288 1.2967 1.3412 PRESSURE: 3439000 379.09 -209.042 186.997 -209.041 56.0672 -65.1542 186.997 -65.1558 236.328 GPRESSURE: 3439000 419.415 -279.668 66.0191 -171.566 113.407 -150.196 201.103 8.82761 245.005 PRESSAVG: 3439000 17.0708 1.51309 -13.8524 1.51306 -3.745 -7.33114 -13.8524 -7.33118 -15.5118 GPRESSAVG: 3439000 17.0545 1.10156 -13.7925 1.5339 -3.60222 -8.13396 -13.3707 -7.23097 -15.4841 TIMING: 3439000 CPU: 9448.07, 0.00257446/step Wall: 9448.07, 0.00257446/step, 1.11632 hours remaining, 210.933594 MB of memory in use. ENERGY: 3439000 575.6427 1760.2008 1738.8070 104.2085 -212963.6485 18767.6258 0.0000 0.0000 34491.7936 -155525.3702 299.1307 -190017.1638 -155426.7025 299.6697 223.8283 259.2756 561561.1843 -0.7287 -0.6773 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 -158.638 -24.5505 -39.0353 -24.5499 -264.034 95.7065 -39.035 95.7062 -74.1724 GPRESSURE: 3440000 -103.273 -88.9966 15.3813 -64.9095 -212.264 48.5837 -43.524 29.4837 -72.7841 PRESSAVG: 3440000 13.0419 -7.36983 -19.2927 -7.36982 19.2326 -4.50712 -19.2927 -4.50708 -4.20495 GPRESSAVG: 3440000 13.1431 -7.22842 -19.2272 -7.49329 19.2336 -4.19522 -19.5454 -5.01621 -4.33873 TIMING: 3440000 CPU: 9450.85, 0.00277448/step Wall: 9450.85, 0.00277448/step, 1.20227 hours remaining, 210.933594 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: 3440000 601.4115 1776.9890 1729.3892 105.7649 -212532.9219 18238.4877 0.0000 0.0000 34383.4738 -155697.4057 298.1913 -190080.8795 -155605.4460 298.0579 -165.6147 -129.4401 561590.4045 9.3565 9.3460 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3440000 LDB: ============= START OF LOAD BALANCING ============== 9454.88 LDB: ============== END OF LOAD BALANCING =============== 9454.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9454.88 LDB: ============= START OF LOAD BALANCING ============== 9455.14 LDB: Largest compute 5832 load 0.019889 is 16.7% of average load 0.119121 LDB: Average compute 0.001334 is 1.1% of average load 0.119121 LDB: TIME 9455.14 LOAD: AVG 0.119121 MAX 0.16949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 9455.14 LOAD: AVG 0.119121 MAX 0.16949 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 9455.14 LOAD: AVG 0.119121 MAX 0.16949 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9455.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9455.15 PRESSURE: 3441000 -141.559 141.619 127.684 141.619 35.5103 -4.6196 127.684 -4.61863 160.194 GPRESSURE: 3441000 -63.7114 197.864 -17.5529 144.64 23.2338 33.4821 157.7 35.7701 174.286 PRESSAVG: 3441000 -31.2023 -35.0972 12.6775 -35.0972 -7.12722 -12.3725 12.6775 -12.3725 28.2948 GPRESSAVG: 3441000 -31.1429 -35.4916 12.7286 -34.5587 -7.17041 -12.2968 12.878 -11.5981 28.5197 TIMING: 3441000 CPU: 9453.44, 0.00259409/step Wall: 9453.44, 0.00259409/step, 1.12338 hours remaining, 210.425781 MB of memory in use. ENERGY: 3441000 611.1746 1802.8058 1726.3774 103.8632 -212382.9997 18375.2207 0.0000 0.0000 34253.4719 -155510.0861 297.0639 -189763.5580 -155421.4429 298.3841 18.0487 44.6029 562004.8983 -3.3449 -3.2645 PRESSURE: 3442000 -10.5745 -106.198 62.0359 -106.198 -23.0154 -53.8862 62.0375 -53.8866 -65.0898 GPRESSURE: 3442000 49.6459 -44.9731 55.1871 -198.484 2.95369 -75.7071 94.4457 -55.9452 -48.2568 PRESSAVG: 3442000 20.119 -21.5307 1.81265 -21.5307 -13.8114 7.55315 1.81264 7.55319 -1.95775 GPRESSAVG: 3442000 20.3817 -21.2314 1.81942 -21.7773 -14.0311 7.64423 1.54432 7.161 -2.06433 TIMING: 3442000 CPU: 9456.01, 0.00256936/step Wall: 9456.01, 0.00256936/step, 1.11196 hours remaining, 210.425781 MB of memory in use. ENERGY: 3442000 621.4423 1764.8140 1731.9985 94.4208 -212423.6128 18241.8532 0.0000 0.0000 34488.9443 -155480.1397 299.1060 -189969.0840 -155398.9862 298.9457 -32.8932 1.4476 561367.7060 1.4500 1.4287 PRESSURE: 3443000 -160.866 85.0095 -7.08204 85.0102 15.2741 -106.879 -7.0809 -106.878 133.041 GPRESSURE: 3443000 -91.0948 18.7608 2.72324 158.735 68.0446 -97.531 17.2421 -121.536 104.308 PRESSAVG: 3443000 -27.1863 -14.4902 4.02448 -14.4902 25.6502 -18.5962 4.02447 -18.5962 -11.4447 GPRESSAVG: 3443000 -27.2132 -14.808 4.41389 -14.1747 25.6986 -18.6839 3.624 -18.2482 -11.5484 TIMING: 3443000 CPU: 9458.59, 0.00257265/step Wall: 9458.59, 0.00257265/step, 1.11267 hours remaining, 210.425781 MB of memory in use. ENERGY: 3443000 641.2392 1745.0465 1735.0889 101.0232 -212780.2952 18585.9787 0.0000 0.0000 34386.1815 -155585.7372 298.2148 -189971.9187 -155490.7023 298.5559 -4.1837 27.0859 560928.3401 -4.3269 -4.3543 PRESSURE: 3444000 -35.3004 42.6963 70.2125 42.6974 -81.9678 -170.077 70.212 -170.075 -96.0568 GPRESSURE: 3444000 -21.6653 115.211 17.2886 45.7186 14.6985 -223.133 163.716 -212.035 -101.309 PRESSAVG: 3444000 10.6257 10.413 -22.3275 10.413 30.0279 8.72408 -22.3276 8.72405 -29.6092 GPRESSAVG: 3444000 10.51 10.8235 -23.0436 10.0627 30.4691 8.13276 -22.0065 8.36578 -29.6828 TIMING: 3444000 CPU: 9461.16, 0.00257016/step Wall: 9461.16, 0.00257016/step, 1.11088 hours remaining, 210.425781 MB of memory in use. ENERGY: 3444000 626.3835 1754.8016 1726.3664 97.3218 -212168.3356 18255.4271 0.0000 0.0000 34501.2446 -155206.7906 299.2127 -189708.0352 -155104.6674 298.6637 -71.1083 -36.0919 563772.3529 3.6815 3.7654 LDB: ============= START OF LOAD BALANCING ============== 9465.18 LDB: ============== END OF LOAD BALANCING =============== 9465.18 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9465.18 LDB: ============= START OF LOAD BALANCING ============== 9465.44 LDB: Largest compute 5832 load 0.020105 is 16.9% of average load 0.119157 LDB: Average compute 0.001334 is 1.1% of average load 0.119157 LDB: TIME 9465.44 LOAD: AVG 0.119157 MAX 0.166861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.691 MB LDB: TIME 9465.44 LOAD: AVG 0.119157 MAX 0.166861 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: TIME 9465.45 LOAD: AVG 0.119157 MAX 0.166861 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.691 MB LDB: ============== END OF LOAD BALANCING =============== 9465.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9465.45 PRESSURE: 3445000 -108.059 162.335 31.7587 162.334 -17.2529 -36.187 31.7582 -36.1884 -111.586 GPRESSURE: 3445000 -56.8192 105.532 45.1614 124.241 21.6212 -6.14303 -16.8049 3.59096 -97.4963 PRESSAVG: 3445000 -6.84048 2.93161 -5.47713 2.93158 -4.70692 43.6254 -5.47715 43.6254 10.3068 GPRESSAVG: 3445000 -6.88029 2.31504 -4.81003 2.9053 -4.67547 43.8848 -5.65912 44.3807 10.1949 TIMING: 3445000 CPU: 9463.74, 0.0025882/step Wall: 9463.74, 0.0025882/step, 1.11796 hours remaining, 208.621094 MB of memory in use. ENERGY: 3445000 628.8992 1747.4751 1730.0278 105.2508 -212728.0460 18406.9995 0.0000 0.0000 34503.2848 -155606.1088 299.2304 -190109.3936 -155511.2032 298.7915 -78.9660 -44.2314 563065.2734 -0.4135 -0.4536 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3445000 WRITING VELOCITIES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3445000 WRITING COORDINATES TO RESTART FILE AT STEP 3445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3446000 -228.588 -121.972 -120.73 -121.972 -46.1884 22.1831 -120.73 22.1819 -12.5445 GPRESSURE: 3446000 -213.443 -92.6927 -53.4456 -208.104 -24.7731 38.4969 -200.283 -40.3494 56.5708 PRESSAVG: 3446000 15.5497 33.1722 26.7615 33.1722 -29.7443 -10.259 26.7615 -10.259 12.3236 GPRESSAVG: 3446000 15.4161 33.5617 27.122 33.3754 -29.9227 -9.88709 26.4917 -11.2678 12.6268 TIMING: 3446000 CPU: 9466.35, 0.00260291/step Wall: 9466.35, 0.00260291/step, 1.12359 hours remaining, 208.621094 MB of memory in use. ENERGY: 3446000 577.7132 1819.4100 1726.8677 92.0513 -212388.0725 18219.0597 0.0000 0.0000 34216.1862 -155736.7844 296.7405 -189952.9705 -155656.0937 297.9735 -95.7738 -60.5484 563185.5240 -0.6237 -0.6266 PRESSURE: 3447000 -136.592 50.8028 -48.7229 50.8027 -114.937 -40.8994 -48.7224 -40.8991 43.0309 GPRESSURE: 3447000 -109.544 103.261 -9.87203 90.8396 -112.702 -30.0097 0.952497 -60.502 117.772 PRESSAVG: 3447000 19.5514 13.8587 -11.6769 13.8588 14.308 19.7178 -11.6769 19.7178 -41.0144 GPRESSAVG: 3447000 19.7221 13.5533 -11.8087 13.7839 13.9041 19.3361 -11.6984 20.5348 -40.8403 TIMING: 3447000 CPU: 9468.91, 0.00256446/step Wall: 9468.91, 0.00256446/step, 1.10628 hours remaining, 208.621094 MB of memory in use. ENERGY: 3447000 588.3469 1765.2485 1724.6005 112.0453 -212720.0370 18298.6755 0.0000 0.0000 34168.7447 -156062.3756 296.3291 -190231.1203 -155962.4049 297.2201 -69.4995 -34.8248 560604.9454 -2.3850 -2.4047 PRESSURE: 3448000 98.8888 -136.019 39.06 -136.017 258.076 71.1628 39.0607 71.1633 -1.50768 GPRESSURE: 3448000 129.728 -211.344 74.6474 -124.94 254.509 -20.1468 37.0988 98.4771 77.421 PRESSAVG: 3448000 -9.01207 -1.33163 33.1703 -1.33163 4.53861 4.34519 33.1703 4.34517 7.15006 GPRESSAVG: 3448000 -9.11435 -1.0461 33.1373 -1.57583 4.87739 4.56128 33.4068 4.18059 7.12425 TIMING: 3448000 CPU: 9471.48, 0.00256564/step Wall: 9471.48, 0.00256564/step, 1.10608 hours remaining, 208.621094 MB of memory in use. ENERGY: 3448000 603.5532 1784.3133 1745.1127 99.9826 -213143.6428 18691.3588 0.0000 0.0000 34357.6378 -155861.6844 297.9673 -190219.3223 -155774.1021 297.6684 118.4857 153.8859 563076.4553 0.8922 0.9624 LDB: ============= START OF LOAD BALANCING ============== 9475.5 LDB: ============== END OF LOAD BALANCING =============== 9475.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9475.5 LDB: ============= START OF LOAD BALANCING ============== 9475.76 LDB: Largest compute 5832 load 0.021429 is 18.0% of average load 0.119147 LDB: Average compute 0.001340 is 1.1% of average load 0.119147 LDB: TIME 9475.77 LOAD: AVG 0.119147 MAX 0.168786 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.648 MB LDB: TIME 9475.77 LOAD: AVG 0.119147 MAX 0.168786 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.648 MB LDB: TIME 9475.77 LOAD: AVG 0.119147 MAX 0.168786 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.648 MB LDB: ============== END OF LOAD BALANCING =============== 9475.77 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9475.77 PRESSURE: 3449000 -210.868 126.024 -30.5889 126.024 -36.5097 51.9786 -30.5886 51.9771 15.0229 GPRESSURE: 3449000 -111.725 189.856 4.98449 77.2949 -23.665 5.40222 -69.9497 38.2562 3.22795 PRESSAVG: 3449000 35.7139 -11.4584 0.242178 -11.4584 -0.603456 2.1905 0.242194 2.19053 -15.9596 GPRESSAVG: 3449000 35.8968 -11.2137 0.582325 -11.2665 -0.637914 2.11636 0.279776 2.04997 -16.0107 TIMING: 3449000 CPU: 9474.06, 0.0025844/step Wall: 9474.06, 0.0025844/step, 1.11344 hours remaining, 211.242188 MB of memory in use. ENERGY: 3449000 600.0127 1802.6481 1725.8870 95.2851 -212208.1461 17975.4885 0.0000 0.0000 34410.4394 -155598.3852 298.4252 -190008.8246 -155501.9677 298.6472 -77.4517 -44.0542 560289.8363 6.3836 6.4160 PRESSURE: 3450000 15.333 -96.444 1.22008 -96.4432 -116.67 186.817 1.22071 186.817 266.281 GPRESSURE: 3450000 60.5286 -133.256 -19.2356 -122.788 -37.0369 215.894 2.37468 206.36 227.082 PRESSAVG: 3450000 31.592 29.0513 -7.74152 29.0513 -30.1685 -15.972 -7.74152 -15.972 -3.95699 GPRESSAVG: 3450000 31.5311 29.0653 -8.42419 29.0159 -30.0502 -16.1758 -7.80638 -15.8757 -3.8122 TIMING: 3450000 CPU: 9476.63, 0.00257052/step Wall: 9476.63, 0.00257052/step, 1.10675 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: 3450000 587.2500 1791.4388 1741.3406 96.5201 -212387.8991 18338.2400 0.0000 0.0000 34314.9811 -155518.1285 297.5973 -189833.1096 -155428.2720 298.4870 54.9812 83.5245 562085.5198 -0.8445 -0.7771 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 108.656 145.202 -127.799 145.203 87.6456 -45.0469 -127.8 -45.0477 -45.3507 GPRESSURE: 3451000 145.656 121.475 -87.6861 164.417 132.025 -36.8393 -103.438 -32.6542 -39.2977 PRESSAVG: 3451000 -0.288953 1.88413 2.01562 1.88413 -8.03816 18.5384 2.01565 18.5385 12.0029 GPRESSAVG: 3451000 -0.198567 0.967011 1.72685 2.61879 -8.12526 18.7506 1.87564 18.4863 12 TIMING: 3451000 CPU: 9479.21, 0.00258227/step Wall: 9479.21, 0.00258227/step, 1.11109 hours remaining, 211.437500 MB of memory in use. ENERGY: 3451000 584.9793 1805.4044 1706.1058 93.6238 -211986.1027 18091.5057 0.0000 0.0000 34455.8939 -155248.5899 298.8194 -189704.4838 -155153.9464 298.7269 50.3169 79.4610 561197.5704 1.2253 1.2254 PRESSURE: 3452000 53.6901 -107.468 21.3932 -107.468 -24.0891 -12.3 21.3933 -12.3004 116.553 GPRESSURE: 3452000 103.635 -69.0594 63.9099 -148.073 -17.871 -44.557 18.5812 -19.7133 159.417 PRESSAVG: 3452000 30.29 -15.7966 -22.2917 -15.7966 11.568 -24.7309 -22.2916 -24.7309 -26.2344 GPRESSAVG: 3452000 30.1627 -14.8569 -21.4683 -16.3746 11.6312 -24.5695 -22.8037 -24.8225 -26.3667 TIMING: 3452000 CPU: 9481.78, 0.00256516/step Wall: 9481.78, 0.00256516/step, 1.10302 hours remaining, 211.437500 MB of memory in use. ENERGY: 3452000 570.2638 1795.4592 1722.6851 111.3003 -212333.5764 18265.4118 0.0000 0.0000 34465.7899 -155402.6662 298.9052 -189868.4561 -155308.8639 299.0800 48.7179 81.7270 560048.5194 5.2079 5.1424 LDB: ============= START OF LOAD BALANCING ============== 9485.8 LDB: ============== END OF LOAD BALANCING =============== 9485.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9485.81 LDB: ============= START OF LOAD BALANCING ============== 9486.06 LDB: Largest compute 5832 load 0.019603 is 16.4% of average load 0.119197 LDB: Average compute 0.001340 is 1.1% of average load 0.119197 LDB: TIME 9486.07 LOAD: AVG 0.119197 MAX 0.169925 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.078 MB LDB: TIME 9486.07 LOAD: AVG 0.119197 MAX 0.169925 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: TIME 9486.07 LOAD: AVG 0.119197 MAX 0.169925 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.078 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9486.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9486.08 PRESSURE: 3453000 97.8817 107.535 -18.0607 107.534 102.442 47.0436 -18.061 47.0441 -237.922 GPRESSURE: 3453000 95.2094 68.501 -12.3611 61.3036 149.929 37.4499 -1.52186 104.536 -176.705 PRESSAVG: 3453000 4.26473 -13.7384 12.8309 -13.7384 -2.4907 -5.69918 12.831 -5.6992 -1.62048 GPRESSAVG: 3453000 4.12537 -14.2343 12.802 -13.5888 -2.53472 -5.76684 13.1996 -5.70095 -1.31498 TIMING: 3453000 CPU: 9484.36, 0.00257807/step Wall: 9484.36, 0.00257807/step, 1.10786 hours remaining, 208.992188 MB of memory in use. ENERGY: 3453000 622.9382 1850.8391 1736.2024 109.3767 -212408.6831 18295.7326 0.0000 0.0000 34293.2934 -155500.3008 297.4092 -189793.5942 -155417.6680 298.7827 -12.5328 22.8113 561889.8952 0.0512 0.0919 PRESSURE: 3454000 -174.258 134.254 -92.4572 134.256 -391.878 49.633 -92.4572 49.6334 -48.9811 GPRESSURE: 3454000 -159.134 119.937 -96.374 189.673 -363.173 53.0176 -151.435 98.289 6.34984 PRESSAVG: 3454000 -11.5867 -5.39626 1.61689 -5.39626 9.95703 21.4737 1.61686 21.4737 2.92733 GPRESSAVG: 3454000 -11.3997 -5.18418 1.49186 -5.69562 10.1649 21.5589 1.54952 21.3658 2.66669 TIMING: 3454000 CPU: 9486.92, 0.00256559/step Wall: 9486.92, 0.00256559/step, 1.10178 hours remaining, 209.195312 MB of memory in use. ENERGY: 3454000 571.7893 1752.9009 1739.4677 113.9658 -212289.8189 18003.8386 0.0000 0.0000 34718.5411 -155389.3155 301.0972 -190107.8566 -155301.4603 299.1586 -205.0389 -171.9859 561550.2724 0.4326 0.4773 PRESSURE: 3455000 -140.152 -77.6573 135.833 -77.6572 -258.971 -46.7521 135.832 -46.7517 60.8352 GPRESSURE: 3455000 -102.362 -1.53547 98.1581 -35.3399 -212.554 -42.3155 131.638 -118.37 67.9529 PRESSAVG: 3455000 -1.17249 32.6509 -4.9903 32.6509 -29.2092 32.0432 -4.99028 32.0432 32.8693 GPRESSAVG: 3455000 -1.14954 32.5687 -5.007 32.6972 -29.3697 31.9652 -4.91648 32.0047 32.8786 TIMING: 3455000 CPU: 9489.49, 0.00256664/step Wall: 9489.49, 0.00256664/step, 1.10151 hours remaining, 209.195312 MB of memory in use. ENERGY: 3455000 598.9537 1761.7374 1710.8856 110.4084 -212080.0467 17973.6723 0.0000 0.0000 34383.0140 -155541.3753 298.1873 -189924.3893 -155446.7275 298.9984 -112.7626 -82.3209 561474.5191 0.8292 0.7865 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3455000 WRITING VELOCITIES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3455000 WRITING COORDINATES TO RESTART FILE AT STEP 3455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3456000 117.788 -46.477 33.6765 -46.476 130.072 36.4247 33.6761 36.4247 -1.29258 GPRESSURE: 3456000 139.597 18.1651 25.6658 -63.7594 139.157 -77.4068 81.9921 86.6358 60.2001 PRESSAVG: 3456000 -32.1578 -9.59652 -3.84445 -9.59649 27.3741 -26.426 -3.84444 -26.4261 10.5312 GPRESSAVG: 3456000 -32.5846 -9.6492 -3.84041 -9.39833 27.5519 -26.5334 -3.89039 -26.3405 10.8707 TIMING: 3456000 CPU: 9492.17, 0.00268501/step Wall: 9492.17, 0.00268501/step, 1.15157 hours remaining, 209.320312 MB of memory in use. ENERGY: 3456000 568.6311 1732.6403 1734.3921 102.9405 -212631.9325 18483.2089 0.0000 0.0000 34597.2829 -155412.8368 300.0456 -190010.1197 -155313.2247 299.4957 82.1890 112.9846 562447.2538 1.9158 1.9460 LDB: ============= START OF LOAD BALANCING ============== 9496.2 LDB: ============== END OF LOAD BALANCING =============== 9496.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9496.2 LDB: ============= START OF LOAD BALANCING ============== 9496.46 LDB: Largest compute 5832 load 0.018973 is 15.9% of average load 0.119083 LDB: Average compute 0.001340 is 1.1% of average load 0.119083 LDB: TIME 9496.46 LOAD: AVG 0.119083 MAX 0.1669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.934 MB LDB: TIME 9496.46 LOAD: AVG 0.119083 MAX 0.1669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: TIME 9496.46 LOAD: AVG 0.119083 MAX 0.1669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9496.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9496.47 PRESSURE: 3457000 47.4081 79.5327 -78.8262 79.5327 255.019 30.6309 -78.8269 30.63 44.1912 GPRESSURE: 3457000 49.2596 80.5836 -108.692 25.9638 303.738 110.571 -80.0128 21.9673 89.2411 PRESSAVG: 3457000 -7.83281 -2.32181 -26.1364 -2.32186 2.26568 -10.5456 -26.1364 -10.5456 9.07027 GPRESSAVG: 3457000 -7.62756 -1.63815 -26.277 -2.85794 2.25759 -10.0314 -26.6502 -10.7282 8.93123 TIMING: 3457000 CPU: 9494.75, 0.00257701/step Wall: 9494.75, 0.00257701/step, 1.10454 hours remaining, 210.093750 MB of memory in use. ENERGY: 3457000 556.6463 1813.3429 1717.9555 107.0923 -212523.9152 18361.9603 0.0000 0.0000 34291.4293 -155675.4886 297.3931 -189966.9179 -155587.4594 298.8545 115.5396 147.4129 560907.9996 1.1677 1.1871 PRESSURE: 3458000 -116.068 6.05027 -24.0625 6.05084 -256.246 -25.6247 -24.0637 -25.6255 -2.67486 GPRESSURE: 3458000 -92.9049 -46.6042 -11.0978 48.5386 -246.946 -88.4105 -15.9877 -49.979 62.9721 PRESSAVG: 3458000 -37.0023 -5.87024 -10.2378 -5.87026 28.6277 -11.4379 -10.2378 -11.4379 7.16054 GPRESSAVG: 3458000 -36.7997 -6.24855 -10.076 -5.18007 28.5486 -12.1185 -10.0573 -10.8762 6.96599 TIMING: 3458000 CPU: 9497.33, 0.0025751/step Wall: 9497.33, 0.0025751/step, 1.103 hours remaining, 210.164062 MB of memory in use. ENERGY: 3458000 614.7411 1791.2234 1724.2929 97.6167 -212098.7085 17985.0208 0.0000 0.0000 34370.6460 -155515.1675 298.0801 -189885.8135 -155428.4806 298.7865 -124.9963 -92.2930 562536.7571 -0.4047 -0.4284 PRESSURE: 3459000 -238.074 69.0506 26.7788 69.0509 -50.7945 -94.6754 26.7808 -94.6777 -150.56 GPRESSURE: 3459000 -196.045 62.1927 58.583 46.1995 32.4453 -67.3307 89.2789 -104.848 -185.37 PRESSAVG: 3459000 12.7176 -23.2188 11.2014 -23.2188 -50.4948 -41.2005 11.2014 -41.2006 54.815 GPRESSAVG: 3459000 12.1508 -23.1984 11.0995 -23.5679 -50.4568 -40.9185 11.365 -40.7732 55.1486 TIMING: 3459000 CPU: 9499.9, 0.00257307/step Wall: 9499.9, 0.00257307/step, 1.10142 hours remaining, 210.164062 MB of memory in use. ENERGY: 3459000 591.7353 1839.2128 1730.1960 115.5139 -211962.2033 17930.9026 0.0000 0.0000 34350.9919 -155403.6508 297.9096 -189754.6427 -155316.3901 299.0904 -146.4761 -116.3233 560665.9397 5.6793 5.6142 PRESSURE: 3460000 -25.3349 -77.8972 143.493 -77.8974 -28.0624 97.9671 143.494 97.9665 40.5802 GPRESSURE: 3460000 -20.535 -95.8718 216.111 -73.8927 28.5743 126.862 143.038 92.4207 85.6736 PRESSAVG: 3460000 -24.9026 8.2712 5.47327 8.27122 11.8553 22.6512 5.47329 22.6512 3.38689 GPRESSAVG: 3460000 -24.7465 8.33854 5.80905 8.43593 11.8296 22.5936 5.51766 22.1972 3.21368 TIMING: 3460000 CPU: 9502.48, 0.00257821/step Wall: 9502.48, 0.00257821/step, 1.1029 hours remaining, 210.164062 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: 3460000 546.0561 1831.6493 1723.0440 100.3924 -212186.5801 18130.1253 0.0000 0.0000 34670.2624 -155185.0506 300.6785 -189855.3130 -155088.7442 299.6726 -4.2724 31.2376 561936.2316 -3.2201 -3.2344 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3460000 WRITING VELOCITIES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3460000 WRITING COORDINATES TO RESTART FILE AT STEP 3460000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 9506.55 LDB: ============== END OF LOAD BALANCING =============== 9506.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9506.55 LDB: ============= START OF LOAD BALANCING ============== 9506.81 LDB: Largest compute 5832 load 0.020015 is 16.8% of average load 0.119109 LDB: Average compute 0.001336 is 1.1% of average load 0.119109 LDB: TIME 9506.81 LOAD: AVG 0.119109 MAX 0.16969 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.441 MB LDB: TIME 9506.81 LOAD: AVG 0.119109 MAX 0.16969 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: TIME 9506.81 LOAD: AVG 0.119109 MAX 0.16969 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9506.81 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9506.82 PRESSURE: 3461000 -87.7374 -28.7395 52.8115 -28.7389 217.965 146.694 52.8131 146.693 153.593 GPRESSURE: 3461000 -80.9816 -7.62379 126.841 -25.748 278.262 113.845 58.2314 128.196 190.706 PRESSAVG: 3461000 6.37072 -8.01042 4.87324 -8.01044 -27.8774 10.4701 4.87325 10.4701 -8.24375 GPRESSAVG: 3461000 6.451 -7.49272 4.83271 -8.01375 -28.0303 10.1776 4.70521 10.8075 -7.91925 TIMING: 3461000 CPU: 9505.11, 0.00262879/step Wall: 9505.11, 0.00262879/step, 1.12381 hours remaining, 209.902344 MB of memory in use. ENERGY: 3461000 597.9211 1855.1662 1735.6650 106.2344 -212173.1184 18353.2183 0.0000 0.0000 34314.0374 -155210.8760 297.5891 -189524.9134 -155119.3435 299.2033 94.6069 129.3289 560946.0799 -9.9168 -9.8329 PRESSURE: 3462000 99.4837 -122.959 50.9179 -122.959 34.9702 24.0631 50.9178 24.063 200.824 GPRESSURE: 3462000 141.306 -142.912 -64.0643 -95.5354 44.3091 21.6376 120.707 -37.028 248.195 PRESSAVG: 3462000 -0.641714 1.75782 -8.17574 1.75785 1.42433 -5.14198 -8.17572 -5.14193 22.5922 GPRESSAVG: 3462000 -0.710254 1.3378 -8.26924 2.10451 1.38472 -5.39801 -7.70639 -5.00909 22.3688 TIMING: 3462000 CPU: 9507.68, 0.00256928/step Wall: 9507.68, 0.00256928/step, 1.09765 hours remaining, 210.105469 MB of memory in use. ENERGY: 3462000 627.8132 1782.6305 1727.8544 98.9011 -212675.6064 18538.9638 0.0000 0.0000 34292.1031 -155607.3403 297.3989 -189899.4434 -155508.9077 299.3146 111.7594 144.6033 561196.7234 7.7916 7.6811 PRESSURE: 3463000 103.912 196.729 -81.5985 196.729 388.953 96.9002 -81.5981 96.9 274.88 GPRESSURE: 3463000 115.825 138.235 -67.9304 233.621 414.56 55.6452 -85.9194 52.1058 348.02 PRESSAVG: 3463000 9.67088 -0.265625 14.0831 -0.265624 21.2086 -8.79394 14.0831 -8.79392 -14.9995 GPRESSAVG: 3463000 9.54663 0.157844 13.5094 -0.880445 21.1986 -8.34043 13.8889 -8.79078 -14.8699 TIMING: 3463000 CPU: 9510.24, 0.00256234/step Wall: 9510.24, 0.00256234/step, 1.09398 hours remaining, 210.105469 MB of memory in use. ENERGY: 3463000 589.5078 1786.3964 1745.3566 98.2971 -212797.2578 18569.0103 0.0000 0.0000 34600.8443 -155407.8453 300.0765 -190008.6896 -155314.2229 298.9111 255.9152 292.8014 560601.9207 5.2933 5.2918 PRESSURE: 3464000 74.2946 33.9636 129.047 33.9639 168.64 -4.63477 129.047 -4.63332 10.8225 GPRESSURE: 3464000 117.532 28.3512 56.2033 -47.9466 256.19 7.42687 128.27 7.9555 -9.92302 PRESSAVG: 3464000 10.3335 27.9306 -3.29138 27.9306 -2.77906 24.92 -3.29137 24.92 1.304 GPRESSAVG: 3464000 10.4468 27.4154 -2.84056 28.3487 -2.7468 24.8111 -3.37002 24.5227 1.14051 TIMING: 3464000 CPU: 9512.81, 0.00256969/step Wall: 9512.81, 0.00256969/step, 1.0964 hours remaining, 210.105469 MB of memory in use. ENERGY: 3464000 591.1221 1802.4094 1742.2899 108.1881 -212416.0674 18379.0479 0.0000 0.0000 34454.2746 -155338.7354 298.8053 -189793.0100 -155252.0447 299.1534 84.5858 121.2665 562622.1627 2.9528 2.9468 LDB: ============= START OF LOAD BALANCING ============== 9516.83 LDB: ============== END OF LOAD BALANCING =============== 9516.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9516.84 LDB: ============= START OF LOAD BALANCING ============== 9517.09 LDB: Largest compute 5832 load 0.018328 is 15.4% of average load 0.119064 LDB: Average compute 0.001345 is 1.1% of average load 0.119064 LDB: TIME 9517.1 LOAD: AVG 0.119064 MAX 0.16878 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 9517.1 LOAD: AVG 0.119064 MAX 0.16878 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.953 MB LDB: TIME 9517.1 LOAD: AVG 0.119064 MAX 0.16878 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9517.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9517.1 PRESSURE: 3465000 -39.3096 -85.2704 -4.839 -85.2694 -375.195 -3.23296 -4.84025 -3.23173 301.122 GPRESSURE: 3465000 25.5105 -85.4645 -18.2759 -58.4781 -315.26 -1.94312 38.7205 27.474 265.233 PRESSAVG: 3465000 -32.3855 -11.7731 -7.41325 -11.7732 24.6558 -4.2874 -7.41325 -4.2874 7.67995 GPRESSAVG: 3465000 -32.4431 -11.9337 -7.51676 -11.1407 24.5834 -4.31636 -7.21768 -4.32309 7.51021 TIMING: 3465000 CPU: 9515.4, 0.00258768/step Wall: 9515.4, 0.00258768/step, 1.10336 hours remaining, 208.476562 MB of memory in use. ENERGY: 3465000 558.6216 1815.2951 1759.4190 104.9458 -212364.9586 18351.0790 0.0000 0.0000 34559.6189 -155215.9792 299.7189 -189775.5981 -155128.6625 299.2958 -37.7941 -8.1722 563811.8068 -0.0166 -0.1165 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3465000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3465000 WRITING COORDINATES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3466000 149.773 133.768 -70.011 133.768 -66.0599 -82.4226 -70.0106 -82.422 -187.334 GPRESSURE: 3466000 157.791 279.851 -115.554 -46.0124 -23.3012 -146.791 -12.8176 -11.2145 -144.7 PRESSAVG: 3466000 -37.3842 13.4209 -1.23419 13.4209 22.3293 -19.722 -1.23419 -19.722 -1.92147 GPRESSAVG: 3466000 -37.407 13.8128 -0.731914 13.0324 22.0463 -20.0795 -1.41486 -19.707 -1.82141 TIMING: 3466000 CPU: 9517.99, 0.0025936/step Wall: 9517.99, 0.0025936/step, 1.10516 hours remaining, 208.679688 MB of memory in use. ENERGY: 3466000 575.2857 1786.0124 1733.8030 103.0421 -212506.5740 18265.8028 0.0000 0.0000 34853.0545 -155189.5734 302.2638 -190042.6280 -155090.0878 299.0829 -34.5402 -3.4032 561621.2230 -5.6588 -5.7274 PRESSURE: 3467000 -250.087 -37.5402 -8.83193 -37.5408 99.2447 1.10613 -8.83101 1.10622 -108.424 GPRESSURE: 3467000 -213.254 31.4146 -37.457 -59.9084 130.627 -58.6548 -49.9998 -9.38902 -77.336 PRESSAVG: 3467000 3.89649 -18.8531 15.7014 -18.8531 34.8554 13.9306 15.7013 13.9306 -21.266 GPRESSAVG: 3467000 3.83188 -18.7529 15.0926 -18.9836 34.956 14.2526 15.4026 13.854 -21.3589 TIMING: 3467000 CPU: 9520.55, 0.00256305/step Wall: 9520.55, 0.00256305/step, 1.09143 hours remaining, 208.679688 MB of memory in use. ENERGY: 3467000 593.3679 1817.6567 1743.3409 106.1552 -212159.8974 18146.2188 0.0000 0.0000 34463.5414 -155289.6166 298.8857 -189753.1580 -155200.6345 299.2763 -86.4223 -53.3212 562021.6714 5.8286 5.8097 PRESSURE: 3468000 -83.7708 -120.03 -59.4855 -120.03 33.8399 -16.4956 -59.4855 -16.4954 -111.134 GPRESSURE: 3468000 14.7083 -49.2641 -66.0066 -153.318 18.4422 -42.3966 -80.0472 -89.5139 -98.3231 PRESSAVG: 3468000 -1.10666 -3.02543 -13.7562 -3.02545 19.5802 1.76255 -13.7562 1.76253 -19.7503 GPRESSAVG: 3468000 -1.08064 -3.27338 -13.7878 -2.96759 19.4331 1.5025 -13.5435 1.54557 -19.7534 TIMING: 3468000 CPU: 9523.12, 0.00256467/step Wall: 9523.12, 0.00256467/step, 1.09141 hours remaining, 208.679688 MB of memory in use. ENERGY: 3468000 598.8698 1820.5001 1735.7502 94.0927 -211904.2145 18058.4707 0.0000 0.0000 34496.2329 -155100.2982 299.1692 -189596.5311 -155020.7745 298.9849 -53.6882 -21.7242 562577.1708 -0.4256 -0.4670 LDB: ============= START OF LOAD BALANCING ============== 9527.14 LDB: ============== END OF LOAD BALANCING =============== 9527.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9527.15 LDB: ============= START OF LOAD BALANCING ============== 9527.4 LDB: Largest compute 5832 load 0.019170 is 16.1% of average load 0.119113 LDB: Average compute 0.001343 is 1.1% of average load 0.119113 LDB: TIME 9527.41 LOAD: AVG 0.119113 MAX 0.165317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.441 MB LDB: TIME 9527.41 LOAD: AVG 0.119113 MAX 0.165317 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: TIME 9527.41 LOAD: AVG 0.119113 MAX 0.165317 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9527.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9527.41 PRESSURE: 3469000 148.832 -114.466 71.7234 -114.467 -143.497 -4.26294 71.7242 -4.26304 -204.82 GPRESSURE: 3469000 222.879 -45.7864 110.51 -89.3524 -150.995 -66.8576 -56.8818 76.0909 -180.542 PRESSAVG: 3469000 -1.91796 20.1281 -12.0183 20.128 17.7577 12.1566 -12.0183 12.1566 1.83215 GPRESSAVG: 3469000 -2.14153 20.4437 -12.0835 20.1409 18.0641 12.843 -11.3895 12.0486 1.85297 TIMING: 3469000 CPU: 9525.7, 0.00258005/step Wall: 9525.7, 0.00258005/step, 1.09724 hours remaining, 209.250000 MB of memory in use. ENERGY: 3469000 622.3204 1834.4438 1735.5429 93.5467 -211804.7639 18030.9871 0.0000 0.0000 34573.3108 -154914.6122 299.8377 -189487.9230 -154824.5094 300.4102 -66.4949 -36.2194 562341.2725 5.8906 5.9252 PRESSURE: 3470000 25.7704 -15.6038 -19.1424 -15.6051 -4.03241 212.939 -19.1434 212.939 25.4314 GPRESSURE: 3470000 47.8157 16.2526 -48.7008 -13.5902 41.1347 99.6572 104.37 250.393 57.4936 PRESSAVG: 3470000 -7.51075 18.581 6.47331 18.581 1.35447 7.52122 6.47326 7.52122 -2.65083 GPRESSAVG: 3470000 -7.37867 18.3203 6.77792 18.511 0.812502 6.6773 6.45 8.0344 -2.43829 TIMING: 3470000 CPU: 9528.27, 0.00257311/step Wall: 9528.27, 0.00257311/step, 1.09357 hours remaining, 209.250000 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: 3470000 620.9281 1809.4101 1759.6440 93.7633 -212004.1561 18308.3030 0.0000 0.0000 34632.1169 -154779.9907 300.3477 -189412.1076 -154682.6355 300.8759 15.7231 48.8146 564289.8623 -2.9357 -3.0015 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3470000 WRITING VELOCITIES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3470000 WRITING COORDINATES TO RESTART FILE AT STEP 3470000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3471000 -218.563 -192.052 40.2031 -192.053 -180.877 2.04999 40.2026 2.04894 -279.836 GPRESSURE: 3471000 -173.476 -178.109 52.5371 -202.012 -84.5499 10.2438 -4.25396 -36.5558 -324.421 PRESSAVG: 3471000 -6.6841 1.46042 2.85201 1.46039 -3.22394 -8.45176 2.85195 -8.45177 19.3396 GPRESSAVG: 3471000 -6.39087 2.18699 2.96443 1.64062 -3.0703 -8.57153 2.44974 -8.84552 19.0952 TIMING: 3471000 CPU: 9530.9, 0.0026342/step Wall: 9530.9, 0.0026342/step, 1.1188 hours remaining, 209.375000 MB of memory in use. ENERGY: 3471000 587.4158 1798.4591 1724.6705 96.5742 -211862.1842 17941.8598 0.0000 0.0000 34609.6662 -155103.5386 300.1530 -189713.2048 -155012.2786 300.0257 -226.4252 -194.1491 561986.0034 3.1439 3.2114 PRESSURE: 3472000 -240.052 -117.912 -149.342 -117.913 -189.969 -61.2398 -149.343 -61.24 -183.31 GPRESSURE: 3472000 -183.795 -152.249 -115.466 -41.058 -189.905 -93.6767 -138.026 -131.494 -149.909 PRESSAVG: 3472000 -2.36205 32.9679 7.30614 32.9679 46.9451 15.3252 7.3061 15.3252 -28.0191 GPRESSAVG: 3472000 -2.43818 32.3775 7.56746 32.5958 46.8308 15.4988 7.24036 15.2384 -27.8685 TIMING: 3472000 CPU: 9533.46, 0.00256039/step Wall: 9533.46, 0.00256039/step, 1.08674 hours remaining, 209.375000 MB of memory in use. ENERGY: 3472000 635.3729 1823.5211 1729.4379 92.9503 -211618.6104 17920.9738 0.0000 0.0000 34689.5253 -154726.8290 300.8456 -189416.3543 -154629.9528 300.7422 -204.4435 -174.5363 563931.4835 5.5213 5.5080 LDB: ============= START OF LOAD BALANCING ============== 9537.49 LDB: ============== END OF LOAD BALANCING =============== 9537.49 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9537.49 LDB: ============= START OF LOAD BALANCING ============== 9537.75 LDB: Largest compute 5842 load 0.018565 is 15.6% of average load 0.119163 LDB: Average compute 0.001336 is 1.1% of average load 0.119163 LDB: TIME 9537.76 LOAD: AVG 0.119163 MAX 0.167968 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.965 MB LDB: TIME 9537.76 LOAD: AVG 0.119163 MAX 0.167968 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.168 MB LDB: TIME 9537.76 LOAD: AVG 0.119163 MAX 0.167968 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9537.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9537.76 PRESSURE: 3473000 -2.72505 -195.385 -66.9792 -195.385 -267.308 25.6038 -66.9784 25.6036 -212.966 GPRESSURE: 3473000 2.01516 -164.896 -69.8996 -120.939 -226.693 -14.3188 -3.90192 39.5905 -162.426 PRESSAVG: 3473000 16.6844 -19.6911 -0.749544 -19.691 -9.33962 -9.2731 -0.749548 -9.27313 6.12613 GPRESSAVG: 3473000 16.6957 -19.8477 -0.704783 -19.2018 -9.4762 -9.44538 -0.560509 -9.24521 6.23263 TIMING: 3473000 CPU: 9536.05, 0.00258529/step Wall: 9536.05, 0.00258529/step, 1.09659 hours remaining, 209.132812 MB of memory in use. ENERGY: 3473000 629.0002 1778.6206 1712.3708 105.7144 -212008.2598 18034.7151 0.0000 0.0000 34506.1962 -155241.6426 299.2556 -189747.8388 -155143.9962 300.3574 -160.9997 -129.0347 562688.6331 4.4903 4.4840 PRESSURE: 3474000 -148.448 -33.977 -139.029 -33.9762 -24.5874 -140.319 -139.028 -140.318 -226.513 GPRESSURE: 3474000 -117.159 -60.6966 -107.771 -8.37258 27.1495 -57.5206 -116.382 -161.182 -223.773 PRESSAVG: 3474000 -8.33941 1.95353 31.5063 1.95351 15.7318 3.89341 31.5063 3.8934 -11.9425 GPRESSAVG: 3474000 -8.32533 2.24277 31.6316 1.63326 15.9097 4.48127 31.1751 3.9482 -12.0609 TIMING: 3474000 CPU: 9538.63, 0.00257778/step Wall: 9538.63, 0.00257778/step, 1.09269 hours remaining, 209.132812 MB of memory in use. ENERGY: 3474000 614.6199 1769.6766 1730.5065 105.5204 -212170.6417 18142.8341 0.0000 0.0000 34482.6293 -155324.8550 299.0512 -189807.4843 -155228.1412 299.1517 -133.1830 -104.5942 562233.6279 -1.5167 -1.4922 PRESSURE: 3475000 -66.3296 -79.8201 -18.7754 -79.8194 -91.0618 -43.9636 -18.7752 -43.9633 161.618 GPRESSURE: 3475000 -30.4447 -65.7251 -52.4447 47.1181 -83.8175 101.814 6.79141 -110.802 217.785 PRESSAVG: 3475000 16.3081 -12.0864 -4.51574 -12.0864 26.9575 -14.4527 -4.51574 -14.4527 -28.0738 GPRESSAVG: 3475000 16.2322 -12.1343 -4.64969 -12.0112 26.7791 -14.5869 -4.32369 -15.052 -27.995 TIMING: 3475000 CPU: 9541.19, 0.0025624/step Wall: 9541.19, 0.0025624/step, 1.08546 hours remaining, 209.132812 MB of memory in use. ENERGY: 3475000 599.8809 1765.2184 1720.2004 103.9892 -212437.2502 18244.0962 0.0000 0.0000 34647.0274 -155356.8377 300.4770 -190003.8651 -155264.6857 299.5219 1.4088 34.5076 561500.9348 5.0639 5.0054 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 181.601 -10.9537 -159.056 -10.9527 20.1391 -82.4967 -159.056 -82.4976 -90.8471 GPRESSURE: 3476000 114.105 -1.25312 -254.917 -2.2696 112.784 -129.404 -36.1555 -35.6588 -15.5085 PRESSAVG: 3476000 -4.71252 -2.2799 -19.1577 -2.2799 -11.7395 -35.7767 -19.1577 -35.7766 18.7406 GPRESSAVG: 3476000 -4.61309 -2.26798 -19.3162 -2.53636 -11.6776 -35.689 -18.9269 -35.8625 18.6284 TIMING: 3476000 CPU: 9543.79, 0.00259602/step Wall: 9543.79, 0.00259602/step, 1.09898 hours remaining, 209.132812 MB of memory in use. ENERGY: 3476000 596.9766 1779.0755 1732.2795 105.1808 -212413.4295 18428.2343 0.0000 0.0000 34571.3019 -155200.3808 299.8203 -189771.6827 -155108.9190 299.0814 36.9643 70.4600 561675.0048 0.7629 0.7792 LDB: ============= START OF LOAD BALANCING ============== 9547.81 LDB: ============== END OF LOAD BALANCING =============== 9547.81 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9547.81 LDB: ============= START OF LOAD BALANCING ============== 9548.07 LDB: Largest compute 5832 load 0.018709 is 15.7% of average load 0.119120 LDB: Average compute 0.001338 is 1.1% of average load 0.119120 LDB: TIME 9548.07 LOAD: AVG 0.11912 MAX 0.166241 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.68 MB LDB: TIME 9548.07 LOAD: AVG 0.11912 MAX 0.166241 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: TIME 9548.07 LOAD: AVG 0.11912 MAX 0.166241 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9548.07 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9548.08 PRESSURE: 3477000 92.4658 -142.552 -48.6089 -142.552 -139.399 3.38373 -48.6099 3.38365 -166.483 GPRESSURE: 3477000 75.703 -133.191 -65.3219 -172.518 -87.6365 22.1365 -9.95192 -25.917 -114.648 PRESSAVG: 3477000 28.0698 -3.45991 -20.4808 -3.45987 -18.0997 -2.38833 -20.4807 -2.38829 4.33288 GPRESSAVG: 3477000 27.9524 -3.56712 -20.3295 -3.37752 -17.7343 -2.53291 -20.4958 -1.74455 4.12869 TIMING: 3477000 CPU: 9546.36, 0.00257739/step Wall: 9546.36, 0.00257739/step, 1.09038 hours remaining, 207.652344 MB of memory in use. ENERGY: 3477000 625.8794 1807.2443 1739.0936 106.6790 -212481.6386 18305.5048 0.0000 0.0000 34706.4599 -155190.7777 300.9924 -189897.2375 -155094.8989 299.5936 -71.1387 -42.1937 562763.7912 4.7677 4.7823 PRESSURE: 3478000 -311.451 -176.669 101.071 -176.67 -191.014 -132.719 101.071 -132.719 231.282 GPRESSURE: 3478000 -263.328 -115.132 71.6225 -227.544 -128.42 -70.2212 108.133 -121.715 220.473 PRESSAVG: 3478000 13.1904 -10.1095 9.69952 -10.1094 22.6345 -6.52893 9.69952 -6.52893 -13.9042 GPRESSAVG: 3478000 13.5266 -9.97105 9.77084 -9.81945 22.3419 -6.8693 9.27405 -6.53332 -13.7435 TIMING: 3478000 CPU: 9548.93, 0.00256685/step Wall: 9548.93, 0.00256685/step, 1.08521 hours remaining, 207.652344 MB of memory in use. ENERGY: 3478000 579.8852 1854.4940 1730.1916 102.1290 -212244.7207 18108.0273 0.0000 0.0000 34512.6018 -155357.3916 299.3112 -189869.9935 -155262.5139 299.3551 -90.3941 -57.0920 560427.0509 7.3069 7.3750 PRESSURE: 3479000 -256.7 117.17 102.569 117.171 -177.079 -33.2634 102.569 -33.2638 -15.4179 GPRESSURE: 3479000 -241.234 118.568 139.102 77.0234 -114.53 -52.1043 99.6707 39.2771 13.8 PRESSAVG: 3479000 -24.4761 -20.577 31.506 -20.577 -7.97673 12.6858 31.506 12.6858 21.731 GPRESSAVG: 3479000 -24.299 -20.7654 31.4922 -20.8515 -7.96228 12.8017 31.6457 12.4406 21.6375 TIMING: 3479000 CPU: 9551.49, 0.00256487/step Wall: 9551.49, 0.00256487/step, 1.08366 hours remaining, 207.652344 MB of memory in use. ENERGY: 3479000 601.9689 1787.3030 1715.4275 98.5107 -212187.8976 18062.4109 0.0000 0.0000 34547.1510 -155375.1255 299.6108 -189922.2765 -155288.1141 299.9207 -149.7323 -113.9879 562015.6465 -3.5739 -3.5412 PRESSURE: 3480000 -294.489 -175.493 30.1393 -175.491 -202.448 -24.6469 30.1396 -24.6465 -2.80314 GPRESSURE: 3480000 -309.917 -193.032 42.8625 -143.909 -101.341 20.1793 32.1822 -82.1496 9.06683 PRESSAVG: 3480000 -14.6594 3.60526 14.1592 3.60523 8.22029 -4.04651 14.1591 -4.04652 20.1329 GPRESSAVG: 3480000 -14.7615 3.36677 14.4656 4.11696 8.28784 -3.90353 14.1819 -4.12187 20.4081 TIMING: 3480000 CPU: 9554.06, 0.00256768/step Wall: 9554.06, 0.00256768/step, 1.08413 hours remaining, 207.652344 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: 3480000 607.0535 1805.6808 1711.5615 99.7097 -212118.8388 18006.9874 0.0000 0.0000 34489.1788 -155398.6671 299.1080 -189887.8459 -155306.6021 299.2595 -166.5800 -134.0636 560963.9868 4.5646 4.6448 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 ============== 9558.11 LDB: ============== END OF LOAD BALANCING =============== 9558.11 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9558.11 LDB: ============= START OF LOAD BALANCING ============== 9558.37 LDB: Largest compute 5832 load 0.018936 is 15.9% of average load 0.119093 LDB: Average compute 0.001333 is 1.1% of average load 0.119093 LDB: TIME 9558.37 LOAD: AVG 0.119093 MAX 0.171668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.445 MB LDB: TIME 9558.37 LOAD: AVG 0.119093 MAX 0.171668 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: TIME 9558.37 LOAD: AVG 0.119093 MAX 0.171668 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9558.38 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9558.38 PRESSURE: 3481000 196.304 -12.5534 157.989 -12.5539 164.421 -213.295 157.988 -213.294 -16.5611 GPRESSURE: 3481000 286.382 -38.2959 106.844 -23.0403 137.506 -210.804 178.237 -229.026 17.4917 PRESSAVG: 3481000 -12.7306 10.9392 30.3937 10.9392 -9.35328 -32.6471 30.3937 -32.6472 22.9228 GPRESSAVG: 3481000 -12.8114 11.3205 30.5692 10.7984 -9.07124 -32.7812 30.3052 -32.4413 22.9046 TIMING: 3481000 CPU: 9556.67, 0.00260462/step Wall: 9556.67, 0.00260462/step, 1.09901 hours remaining, 209.062500 MB of memory in use. ENERGY: 3481000 582.7137 1821.4609 1717.0529 81.9793 -212357.6163 18562.6748 0.0000 0.0000 34488.3825 -155103.3522 299.1011 -189591.7347 -155015.0841 299.1867 114.7214 147.1263 563631.6257 0.2796 0.3407 PRESSURE: 3482000 -127.568 29.0035 2.8441 29.0019 -76.0052 96.0218 2.84406 96.0228 -137.811 GPRESSURE: 3482000 -92.6102 2.84387 -109.229 27.6231 -8.77561 77.9832 35.2722 25.876 -139.986 PRESSAVG: 3482000 -12.9982 -13.687 30.8396 -13.687 28.9982 7.36629 30.8397 7.36628 1.55454 GPRESSAVG: 3482000 -12.8515 -14.0506 30.5879 -13.4627 29.039 7.36966 30.9077 6.93367 1.39243 TIMING: 3482000 CPU: 9559.23, 0.0025669/step Wall: 9559.23, 0.0025669/step, 1.08238 hours remaining, 209.265625 MB of memory in use. ENERGY: 3482000 588.2640 1751.0061 1765.1221 107.4892 -212477.1632 18359.9756 0.0000 0.0000 34590.9191 -155314.3870 299.9904 -189905.3061 -155222.9112 299.8376 -113.7948 -80.4573 563581.4079 5.8515 5.8600 PRESSURE: 3483000 38.2022 202.703 -144.282 202.704 -92.0476 94.1215 -144.281 94.1204 -71.5896 GPRESSURE: 3483000 108.198 155.14 -188.22 164.75 -73.4291 229.92 -127.143 38.4053 -63.7998 PRESSAVG: 3483000 24.3143 -2.22256 -9.02398 -2.22254 -25.2142 8.17221 -9.024 8.17219 -2.73932 GPRESSAVG: 3483000 24.4732 -1.47256 -9.09132 -2.22138 -25.2017 8.34438 -8.97729 8.28335 -2.8112 TIMING: 3483000 CPU: 9561.8, 0.00256535/step Wall: 9561.8, 0.00256535/step, 1.08101 hours remaining, 209.265625 MB of memory in use. ENERGY: 3483000 584.6784 1774.0080 1723.4866 98.5357 -212342.3476 18192.8974 0.0000 0.0000 34396.5274 -155572.2142 298.3045 -189968.7416 -155480.3612 298.4606 -41.8117 -9.6770 561378.5853 -1.2131 -1.1799 PRESSURE: 3484000 16.0787 137.905 -208.076 137.903 -142.819 -130.949 -208.076 -130.949 -33.0331 GPRESSURE: 3484000 62.8706 117.409 -263.264 64.7401 -88.5949 -120.202 -169.256 -37.1752 -14.3725 PRESSAVG: 3484000 49.0487 33.3315 -7.97386 33.3315 -38.9056 25.3265 -7.97388 25.3265 -3.31627 GPRESSAVG: 3484000 49.0347 33.0128 -8.088 33.311 -39.2932 25.4585 -7.93276 25.4556 -2.96896 TIMING: 3484000 CPU: 9564.36, 0.00255737/step Wall: 9564.36, 0.00255737/step, 1.07694 hours remaining, 209.265625 MB of memory in use. ENERGY: 3484000 603.4931 1748.9670 1725.0700 95.3656 -212047.4502 18016.3307 0.0000 0.0000 34638.3303 -155219.8935 300.4016 -189858.2238 -155129.0583 298.8113 -53.2577 -13.3656 561987.7729 2.2756 2.2575 LDB: ============= START OF LOAD BALANCING ============== 9568.38 LDB: ============== END OF LOAD BALANCING =============== 9568.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9568.38 LDB: ============= START OF LOAD BALANCING ============== 9568.64 LDB: Largest compute 5832 load 0.018750 is 15.7% of average load 0.119109 LDB: Average compute 0.001338 is 1.1% of average load 0.119109 LDB: TIME 9568.64 LOAD: AVG 0.119109 MAX 0.167895 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 9568.64 LOAD: AVG 0.119109 MAX 0.167895 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: TIME 9568.64 LOAD: AVG 0.119109 MAX 0.167895 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9568.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9568.65 PRESSURE: 3485000 -31.4753 22.1107 -62.3108 22.1114 -177.738 50.9457 -62.311 50.9457 -267.452 GPRESSURE: 3485000 21.9984 18.2817 -85.7678 -7.47439 -143.538 31.9714 -125.175 93.9251 -256.751 PRESSAVG: 3485000 11.5577 -10.2212 -3.62393 -10.2212 -9.61754 17.3804 -3.62391 17.3803 -1.16119 GPRESSAVG: 3485000 11.6866 -10.1089 -3.66095 -10.3312 -9.531 16.8135 -3.51696 17.3922 -1.32999 TIMING: 3485000 CPU: 9566.94, 0.00257906/step Wall: 9566.94, 0.00257906/step, 1.08536 hours remaining, 209.132812 MB of memory in use. ENERGY: 3485000 610.2504 1771.1731 1741.6529 102.0797 -212431.9201 18219.5072 0.0000 0.0000 34596.1074 -155391.1494 300.0354 -189987.2568 -155296.3012 299.5045 -158.8884 -126.0970 562785.4989 0.2596 0.2752 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 -287.088 -47.6125 -24.9039 -47.6145 -20.5235 -11.533 -24.9035 -11.533 -97.0374 GPRESSURE: 3486000 -237.342 -143.616 6.49145 -14.9991 -1.18425 33.624 -137.575 -30.7586 -69.4622 PRESSAVG: 3486000 37.8401 -10.3428 17.3323 -10.3429 -1.55068 4.48837 17.3323 4.48832 -44.397 GPRESSAVG: 3486000 37.7828 -10.7378 17.4281 -10.1474 -1.64318 4.48061 17.1159 4.81336 -44.3692 TIMING: 3486000 CPU: 9570.75, 0.00381336/step Wall: 9570.75, 0.00381336/step, 1.60373 hours remaining, 209.335938 MB of memory in use. ENERGY: 3486000 607.4393 1791.1934 1729.7261 108.1237 -212183.1751 17992.1011 0.0000 0.0000 34816.5329 -155138.0587 301.9470 -189954.5916 -155050.0333 299.2233 -134.8830 -102.6629 561083.2793 -2.7025 -2.7432 PRESSURE: 3487000 -36.6681 12.7241 -142.884 12.7228 -220.085 26.42 -142.884 26.4188 -6.44854 GPRESSURE: 3487000 -83.9456 -19.5395 -233.765 63.363 -128.764 29.7113 -58.4835 -14.6656 45.0175 PRESSAVG: 3487000 -16.4808 4.8945 -11.7436 4.89452 28.9455 4.82289 -11.7435 4.82285 -22.4521 GPRESSAVG: 3487000 -16.6291 5.06882 -11.3874 5.3032 28.8744 5.02595 -11.8931 4.55096 -22.3206 TIMING: 3487000 CPU: 9573.33, 0.00257874/step Wall: 9573.33, 0.00257874/step, 1.08379 hours remaining, 209.335938 MB of memory in use. ENERGY: 3487000 600.8287 1807.9413 1730.9595 107.5297 -212119.1114 18253.0155 0.0000 0.0000 34375.5934 -155243.2433 298.1230 -189618.8367 -155149.7874 299.7521 -87.7339 -55.8973 564596.7879 -3.3292 -3.3584 PRESSURE: 3488000 84.6306 169.48 67.9176 169.481 -136.859 -74.6631 67.9192 -74.6623 -94.294 GPRESSURE: 3488000 69.4872 99.0564 66.5919 151.504 -77.3597 -57.3958 63.8746 -121.28 -46.6436 PRESSAVG: 3488000 -7.99854 -9.20915 -1.58804 -9.20915 19.8945 2.81299 -1.58801 2.81297 32.2457 GPRESSAVG: 3488000 -7.76134 -9.01388 -1.69897 -9.77277 19.633 2.5329 -1.28111 2.93419 32.151 TIMING: 3488000 CPU: 9575.91, 0.00258167/step Wall: 9575.91, 0.00258167/step, 1.0843 hours remaining, 209.335938 MB of memory in use. ENERGY: 3488000 563.8197 1767.1744 1712.1880 93.0361 -212179.0063 18038.9934 0.0000 0.0000 34414.2851 -155589.5095 298.4585 -190003.7946 -155493.1412 299.2974 -48.8406 -18.1720 560916.3230 14.7139 14.6742 LDB: ============= START OF LOAD BALANCING ============== 9579.94 LDB: ============== END OF LOAD BALANCING =============== 9579.94 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9579.94 LDB: ============= START OF LOAD BALANCING ============== 9580.2 LDB: Largest compute 5832 load 0.018421 is 15.5% of average load 0.119028 LDB: Average compute 0.001339 is 1.1% of average load 0.119028 LDB: TIME 9580.2 LOAD: AVG 0.119028 MAX 0.165983 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.184 MB LDB: TIME 9580.21 LOAD: AVG 0.119028 MAX 0.165983 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.383 MB LDB: TIME 9580.21 LOAD: AVG 0.119028 MAX 0.165983 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.383 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9580.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9580.21 PRESSURE: 3489000 -78.9971 123.891 -138.57 123.891 -170.256 95.1201 -138.57 95.1205 224.011 GPRESSURE: 3489000 -73.5379 119.015 -216.998 62.3818 -137.062 73.0878 -157.424 100.025 282.46 PRESSAVG: 3489000 -28.9043 -15.3572 -33.6502 -15.3572 -9.74948 -21.1202 -33.6502 -21.1202 47.4893 GPRESSAVG: 3489000 -29.0119 -15.3543 -33.8092 -15.3895 -9.38253 -20.7991 -33.6591 -21.0992 47.3905 TIMING: 3489000 CPU: 9578.5, 0.00259494/step Wall: 9578.5, 0.00259494/step, 1.08916 hours remaining, 210.218750 MB of memory in use. ENERGY: 3489000 614.2333 1770.5746 1693.4584 98.1011 -211938.6816 18035.1530 0.0000 0.0000 34630.8854 -155096.2759 300.3370 -189727.1613 -155001.1445 299.2903 -8.4141 23.9534 560334.0997 2.9452 2.9987 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3490000 WRITING COORDINATES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3490000 29.2219 -48.4738 100.418 -48.4742 10.0312 -209.126 100.418 -209.126 -98.8521 GPRESSURE: 3490000 59.5386 -1.55074 218.757 -48.8094 15.094 -137.332 33.9913 -271.122 -46.1757 PRESSAVG: 3490000 -10.8781 -15.5915 -8.8402 -15.5915 14.9127 -26.1861 -8.84023 -26.1861 -5.14687 GPRESSAVG: 3490000 -10.819 -15.6005 -8.71343 -15.6293 14.4126 -26.0466 -8.76836 -26.1039 -4.96721 TIMING: 3490000 CPU: 9581.11, 0.00261035/step Wall: 9581.11, 0.00261035/step, 1.0949 hours remaining, 210.343750 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: 3490000 607.6279 1804.2909 1705.9475 106.4438 -212144.3587 18069.6495 0.0000 0.0000 34504.6238 -155345.7753 299.2420 -189850.3991 -155261.9622 299.5294 -19.8664 9.4856 560519.1763 -0.3708 -0.4579 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3490000 WRITING VELOCITIES TO RESTART FILE AT STEP 3490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3491000 -45.0127 -4.01725 125.433 -4.01645 196.355 -7.80712 125.433 -7.80769 10.904 GPRESSURE: 3491000 -21.9192 1.66531 156.743 87.4948 270.968 32.628 124.255 -69.2222 24.9951 PRESSAVG: 3491000 -12.1501 -29.8067 2.76385 -29.8066 17.5764 -13.7221 2.76388 -13.7221 7.46851 GPRESSAVG: 3491000 -12.2788 -29.7253 2.53085 -29.3841 17.5013 -13.7361 2.87774 -13.7201 7.34652 TIMING: 3491000 CPU: 9583.71, 0.0025973/step Wall: 9583.71, 0.0025973/step, 1.0887 hours remaining, 210.343750 MB of memory in use. ENERGY: 3491000 590.4797 1776.2631 1717.6311 99.5465 -212455.9057 18420.5002 0.0000 0.0000 34323.1394 -155528.3458 297.6681 -189851.4852 -155430.7554 299.3606 54.0822 91.3481 562673.3686 4.2983 4.1897 PRESSURE: 3492000 150.344 -85.811 177.279 -85.8124 -58.7159 -88.2887 177.279 -88.2897 -144.961 GPRESSURE: 3492000 155.548 -93.7934 221.642 -84.0263 -46.6286 -13.8151 110.537 -98.6834 -69.5385 PRESSAVG: 3492000 -4.65289 11.5729 -14.0487 11.5729 -19.7249 -10.0003 -14.0487 -10.0003 30.9007 GPRESSAVG: 3492000 -4.72618 11.6601 -14.2074 10.8783 -19.5429 -9.68272 -13.8548 -9.82327 31.0597 TIMING: 3492000 CPU: 9586.29, 0.00257417/step Wall: 9586.29, 0.00257417/step, 1.07829 hours remaining, 210.343750 MB of memory in use. ENERGY: 3492000 609.3731 1725.9144 1747.8076 98.8359 -212171.9042 18267.3409 0.0000 0.0000 34562.2097 -155160.4226 299.7414 -189722.6323 -155064.7936 299.3517 -17.7778 13.1270 562563.6771 2.1743 2.2636 LDB: ============= START OF LOAD BALANCING ============== 9590.32 LDB: ============== END OF LOAD BALANCING =============== 9590.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9590.32 LDB: ============= START OF LOAD BALANCING ============== 9590.58 LDB: Largest compute 5832 load 0.017413 is 14.6% of average load 0.119108 LDB: Average compute 0.001335 is 1.1% of average load 0.119108 LDB: TIME 9590.58 LOAD: AVG 0.119108 MAX 0.167596 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.25 MB LDB: TIME 9590.58 LOAD: AVG 0.119108 MAX 0.167596 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.328 MB LDB: TIME 9590.58 LOAD: AVG 0.119108 MAX 0.167596 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.328 MB LDB: ============== END OF LOAD BALANCING =============== 9590.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9590.59 PRESSURE: 3493000 4.91984 -22.602 -41.0634 -22.6023 -52.1089 -4.20792 -41.0629 -4.20835 200.51 GPRESSURE: 3493000 17.8312 -152.492 -14.7661 17.0753 -18.1253 10.2392 -104.041 -0.550592 252.472 PRESSAVG: 3493000 17.2302 -20.2472 3.03306 -20.2473 11.574 11.474 3.03307 11.4741 -17.9538 GPRESSAVG: 3493000 17.4779 -20.3989 3.47934 -19.9643 11.3728 11.3057 2.50493 10.8489 -17.8062 TIMING: 3493000 CPU: 9588.88, 0.00258877/step Wall: 9588.88, 0.00258877/step, 1.08369 hours remaining, 208.621094 MB of memory in use. ENERGY: 3493000 572.1995 1786.4136 1708.3646 96.8831 -212442.0881 18222.8582 0.0000 0.0000 34805.8038 -155249.5652 301.8540 -190055.3691 -155155.4797 299.8379 51.1069 84.0593 561686.0723 3.6168 3.6815 PRESSURE: 3494000 -153.135 8.99348 124.371 8.99349 -153.226 52.7446 124.371 52.744 -248.976 GPRESSURE: 3494000 -94.55 -55.8707 143.863 45.3604 -61.2456 55.0228 127.808 22.6298 -280.988 PRESSAVG: 3494000 2.09491 -9.53442 16.4755 -9.53441 19.3011 10.0672 16.4755 10.0672 -10.6209 GPRESSAVG: 3494000 1.83449 -9.38847 16.1436 -9.55822 19.633 10.3142 16.8885 10.2781 -10.6242 TIMING: 3494000 CPU: 9591.45, 0.00257085/step Wall: 9591.45, 0.00257085/step, 1.07547 hours remaining, 208.621094 MB of memory in use. ENERGY: 3494000 600.4231 1768.6124 1724.6159 107.2892 -211774.9746 17913.9618 0.0000 0.0000 34098.4144 -155561.6577 295.7191 -189660.0721 -155477.5187 299.2038 -185.1124 -145.5947 561700.4935 3.5917 3.6144 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3495000 WRITING COORDINATES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3495000 -142.528 54.4246 37.3832 54.4242 28.2051 -192.771 37.3831 -192.771 -33.8448 GPRESSURE: 3495000 -63.0436 61.4245 19.564 157.37 36.999 -236.334 45.57 -128.929 -35.7813 PRESSAVG: 3495000 39.2054 -6.97872 10.5741 -6.97875 3.71108 -3.47872 10.5741 -3.47873 -16.3773 GPRESSAVG: 3495000 39.3505 -6.76273 10.6387 -7.63287 3.40362 -3.88723 10.6313 -3.45279 -16.6748 TIMING: 3495000 CPU: 9594.04, 0.00259279/step Wall: 9594.04, 0.00259279/step, 1.08393 hours remaining, 208.621094 MB of memory in use. ENERGY: 3495000 602.6540 1800.4563 1718.1142 90.8044 -212620.1931 18443.8664 0.0000 0.0000 34563.6153 -155400.6825 299.7536 -189964.2978 -155307.1008 298.9571 -49.3891 -20.6086 562675.9356 8.8464 8.6931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3495000 PRESSURE: 3496000 107.235 20.9176 14.3711 20.9183 -86.555 -122.253 14.3711 -122.253 -211.876 GPRESSURE: 3496000 108.904 -29.2023 147.942 -39.5506 -28.4006 -36.3575 -32.3166 -134.032 -174.081 PRESSAVG: 3496000 6.66193 -52.7659 -22.8199 -52.7659 43.7471 -2.57698 -22.8199 -2.57695 -31.8891 GPRESSAVG: 3496000 6.77623 -52.9016 -22.347 -52.5903 43.5394 -2.55821 -22.8079 -2.64691 -31.8962 TIMING: 3496000 CPU: 9596.62, 0.00258084/step Wall: 9596.62, 0.00258084/step, 1.07822 hours remaining, 208.621094 MB of memory in use. ENERGY: 3496000 612.2330 1721.0622 1749.6832 102.8975 -212031.7594 17927.8016 0.0000 0.0000 34672.5810 -155245.5011 300.6986 -189918.0821 -155142.5720 299.4044 -63.7321 -31.1926 561154.5515 6.1733 6.1398 LDB: ============= START OF LOAD BALANCING ============== 9600.65 LDB: ============== END OF LOAD BALANCING =============== 9600.65 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9600.65 LDB: ============= START OF LOAD BALANCING ============== 9600.91 LDB: Largest compute 5832 load 0.019812 is 16.6% of average load 0.119141 LDB: Average compute 0.001338 is 1.1% of average load 0.119141 LDB: TIME 9600.91 LOAD: AVG 0.119141 MAX 0.166541 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.652 MB LDB: TIME 9600.91 LOAD: AVG 0.119141 MAX 0.166541 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: TIME 9600.91 LOAD: AVG 0.119141 MAX 0.166541 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.727 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9600.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9600.92 PRESSURE: 3497000 -205.241 -5.86154 48.7827 -5.86335 190.114 -12.4543 48.782 -12.4548 21.2525 GPRESSURE: 3497000 -185.123 -89.7511 89.1986 17.3048 200.862 -35.407 18.3476 18.111 94.1919 PRESSAVG: 3497000 1.45602 -3.13072 7.5087 -3.13076 -22.4618 -11.2433 7.50871 -11.2432 8.94669 GPRESSAVG: 3497000 1.72042 -3.13153 7.11093 -2.95719 -22.5742 -11.162 7.65927 -11.3332 8.97875 TIMING: 3497000 CPU: 9599.2, 0.00258266/step Wall: 9599.2, 0.00258266/step, 1.07826 hours remaining, 209.765625 MB of memory in use. ENERGY: 3497000 553.7292 1795.5539 1727.2246 107.8686 -212548.1842 18320.4017 0.0000 0.0000 34464.1531 -155579.2532 298.8910 -190043.4063 -155481.8833 298.8144 2.0419 36.6437 560534.3836 -4.0197 -3.9583 PRESSURE: 3498000 39.7007 -183.69 -101.636 -183.691 132.193 -164.223 -101.636 -164.223 -73.0747 GPRESSURE: 3498000 83.6682 -171.109 -98.1403 -117.617 174.161 -243.794 -99.8455 -163.019 -59.693 PRESSAVG: 3498000 25.895 -19.7041 -0.398804 -19.7041 -23.7816 -25.5159 -0.398819 -25.5159 -6.20073 GPRESSAVG: 3498000 26.0343 -19.7364 -0.283443 -19.4629 -23.7552 -25.389 -0.46623 -25.9068 -6.54191 TIMING: 3498000 CPU: 9601.78, 0.00257747/step Wall: 9601.78, 0.00257747/step, 1.07538 hours remaining, 209.777344 MB of memory in use. ENERGY: 3498000 603.6532 1768.0752 1734.4603 90.0582 -212613.1398 18579.8131 0.0000 0.0000 34599.2440 -155237.8358 300.0626 -189837.0798 -155140.8000 298.7356 32.9396 66.0453 562667.7233 -1.3624 -1.4209 PRESSURE: 3499000 -56.5329 21.3457 -109.117 21.346 -27.5745 -26.3024 -109.118 -26.3018 77.0538 GPRESSURE: 3499000 20.0394 51.5044 -19.363 93.68 -25.49 30.8547 -119.005 -77.4852 96.2016 PRESSAVG: 3499000 12.2576 32.4111 -10.0846 32.4111 26.5905 9.54872 -10.0846 9.54872 -45.4268 GPRESSAVG: 3499000 12.2267 32.3206 -10.1139 32.1591 26.96 9.47916 -10.5117 10.0102 -45.3608 TIMING: 3499000 CPU: 9604.36, 0.00257743/step Wall: 9604.36, 0.00257743/step, 1.07464 hours remaining, 209.777344 MB of memory in use. ENERGY: 3499000 604.8642 1777.6793 1696.1812 103.5552 -212319.7287 18273.5198 0.0000 0.0000 34367.1927 -155496.7363 298.0501 -189863.9290 -155405.3901 299.0595 -2.3512 30.2503 560487.5192 -2.1929 -2.0580 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3500000 WRITING COORDINATES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3500000 -71.7058 8.89789 -141.974 8.89783 -60.1881 33.4118 -141.973 33.4123 -59.9213 GPRESSURE: 3500000 -22.0227 -54.1386 -105.349 18.9392 10.7383 119.465 -193.698 -6.64108 -89.7232 PRESSAVG: 3500000 -2.162 3.85538 -21.6373 3.85537 -25.2178 -5.98786 -21.6373 -5.98787 24.1292 GPRESSAVG: 3500000 -2.0866 3.95525 -21.8861 3.96466 -25.565 -6.00884 -21.4674 -6.13335 24.2907 TIMING: 3500000 CPU: 9606.99, 0.00263776/step Wall: 9606.99, 0.00263776/step, 1.09906 hours remaining, 209.902344 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: 3500000 597.1088 1793.2353 1748.2282 105.7257 -212470.0747 18144.9339 0.0000 0.0000 34726.2238 -155354.6189 301.1638 -190080.8427 -155260.4945 299.2290 -63.9384 -33.6692 559647.1482 -1.0835 -1.1203 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3500000 WRITING VELOCITIES TO RESTART FILE AT STEP 3500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9611.04 LDB: ============== END OF LOAD BALANCING =============== 9611.04 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9611.04 LDB: ============= START OF LOAD BALANCING ============== 9611.3 LDB: Largest compute 5843 load 0.017615 is 14.8% of average load 0.119065 LDB: Average compute 0.001334 is 1.1% of average load 0.119065 LDB: TIME 9611.3 LOAD: AVG 0.119065 MAX 0.164697 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.676 MB LDB: TIME 9611.3 LOAD: AVG 0.119065 MAX 0.164697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: TIME 9611.3 LOAD: AVG 0.119065 MAX 0.164697 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.754 MB LDB: ============== END OF LOAD BALANCING =============== 9611.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9611.31 PRESSURE: 3501000 -17.3104 59.0635 -126.105 59.0631 31.6949 -48.1289 -126.106 -48.1288 31.552 GPRESSURE: 3501000 24.0482 119.619 -94.7989 14.296 15.2109 -47.5256 -87.5268 -19.335 103.956 PRESSAVG: 3501000 -11.4933 -3.28688 -8.69726 -3.28688 24.1271 -10.6915 -8.69722 -10.6916 -16.9013 GPRESSAVG: 3501000 -11.6749 -2.98127 -8.51834 -3.66531 24.3049 -10.5456 -8.87758 -10.8955 -16.9249 TIMING: 3501000 CPU: 9609.6, 0.0026074/step Wall: 9609.6, 0.0026074/step, 1.08569 hours remaining, 207.648438 MB of memory in use. ENERGY: 3501000 597.1273 1793.6136 1724.0671 117.1272 -212220.1646 18181.3008 0.0000 0.0000 34526.0943 -155280.8343 299.4282 -189806.9286 -155186.1679 299.8637 15.3122 47.7382 562619.2597 -1.4225 -1.4316 PRESSURE: 3502000 -81.2369 -105.319 14.6324 -105.319 -165.074 -44.7178 14.6314 -44.7186 13.0227 GPRESSURE: 3502000 -6.50531 -146.38 -2.34139 -53.6785 -190.895 -109.462 4.92123 16.5027 55.0758 PRESSAVG: 3502000 16.1482 7.89243 9.7053 7.89246 -8.12865 -6.72096 9.7053 -6.721 -13.7448 GPRESSAVG: 3502000 16.2392 7.4331 10.1536 8.49397 -7.97527 -7.24601 9.66824 -6.21407 -14.0357 TIMING: 3502000 CPU: 9612.18, 0.00257874/step Wall: 9612.18, 0.00257874/step, 1.07304 hours remaining, 207.648438 MB of memory in use. ENERGY: 3502000 616.9256 1752.6265 1724.4513 111.8718 -212611.2124 18088.3285 0.0000 0.0000 34520.2946 -155796.7142 299.3779 -190317.0088 -155700.7303 299.6896 -77.7626 -47.4416 559956.1833 -1.9084 -1.9239 PRESSURE: 3503000 -91.4376 -114.966 -15.5102 -114.965 141.896 -32.0865 -15.5106 -32.0855 112.719 GPRESSURE: 3503000 -54.879 -175.485 32.1911 -76.8332 189.534 -58.551 -31.6097 -23.7478 123.888 PRESSAVG: 3503000 16.8643 10.322 -3.98777 10.322 -4.61384 30.678 -3.98776 30.6779 -15.1046 GPRESSAVG: 3503000 16.9127 10.2555 -3.8696 10.3853 -4.9857 30.8104 -4.17583 30.0711 -14.9435 TIMING: 3503000 CPU: 9614.77, 0.0025896/step Wall: 9614.77, 0.0025896/step, 1.07684 hours remaining, 207.648438 MB of memory in use. ENERGY: 3503000 576.9104 1718.9539 1744.5039 103.8914 -213028.9929 18469.8180 0.0000 0.0000 34502.9998 -155911.9155 299.2279 -190414.9153 -155822.9132 298.4916 54.3926 86.1810 560063.6275 -0.9514 -1.0055 PRESSURE: 3504000 -289.179 -37.7587 -41.3698 -37.7576 -88.2153 -37.3442 -41.37 -37.3447 -154.486 GPRESSURE: 3504000 -294.323 -104.936 4.22363 40.9109 -7.5127 -75.8306 -54.284 -6.24452 -122.211 PRESSAVG: 3504000 -9.50828 -10.2942 -13.7444 -10.2942 16.6843 -9.89886 -13.7445 -9.89886 -8.14096 GPRESSAVG: 3504000 -9.75867 -10.0763 -14.1213 -10.1024 16.7537 -10.0633 -13.6519 -9.49535 -8.0444 TIMING: 3504000 CPU: 9617.36, 0.00258969/step Wall: 9617.36, 0.00258969/step, 1.07616 hours remaining, 207.648438 MB of memory in use. ENERGY: 3504000 629.6423 1757.7059 1718.6951 92.9472 -212007.2578 17953.6419 0.0000 0.0000 34298.5100 -155556.1155 297.4545 -189854.6254 -155462.7071 297.9601 -177.2934 -141.3490 560979.9037 -0.3217 -0.3498 LDB: ============= START OF LOAD BALANCING ============== 9621.39 LDB: ============== END OF LOAD BALANCING =============== 9621.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9621.39 LDB: ============= START OF LOAD BALANCING ============== 9621.65 LDB: Largest compute 5832 load 0.017861 is 15.0% of average load 0.119254 LDB: Average compute 0.001336 is 1.1% of average load 0.119254 LDB: TIME 9621.66 LOAD: AVG 0.119254 MAX 0.167589 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.961 MB LDB: TIME 9621.66 LOAD: AVG 0.119254 MAX 0.167589 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: TIME 9621.66 LOAD: AVG 0.119254 MAX 0.167589 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9621.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9621.66 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: 3505000 -41.3586 105.738 90.1117 105.738 -93.4125 -72.1422 90.1123 -72.1422 -62.988 GPRESSURE: 3505000 -3.83354 113.534 66.7419 161.029 -77.8501 -86.4622 42.0477 -38.9921 -16.1356 PRESSAVG: 3505000 -20.8715 2.59386 7.4701 2.59387 -9.73018 4.39194 7.47013 4.39192 14.9849 GPRESSAVG: 3505000 -20.7455 2.84017 7.31361 2.13888 -9.98561 4.72729 7.79146 3.72273 15.0554 TIMING: 3505000 CPU: 9619.98, 0.00262072/step Wall: 9619.98, 0.00262072/step, 1.08833 hours remaining, 208.878906 MB of memory in use. ENERGY: 3505000 591.4428 1817.2415 1743.2862 101.9471 -212213.4942 18168.9627 0.0000 0.0000 34294.3827 -155496.2312 297.4187 -189790.6139 -155405.6442 299.0880 -65.9197 -32.6064 562068.9587 -5.2056 -5.2252 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3505000 PRESSURE: 3506000 102.2 -37.755 -170.071 -37.7552 -239.749 6.84012 -170.07 6.83839 72.8875 GPRESSURE: 3506000 129.444 48.4141 -191.099 -103.358 -131.253 8.89749 -218.029 -34.0316 42.2263 PRESSAVG: 3506000 0.542342 26.282 12.4279 26.282 -3.43812 14.8327 12.4279 14.8327 21.983 GPRESSAVG: 3506000 0.665587 26.0644 12.2286 26.1109 -3.23876 14.4147 12.1822 15.0075 21.6447 TIMING: 3506000 CPU: 9622.58, 0.00259748/step Wall: 9622.58, 0.00259748/step, 1.07795 hours remaining, 208.878906 MB of memory in use. ENERGY: 3506000 610.5372 1832.1736 1736.4414 105.2531 -212168.1670 18212.7253 0.0000 0.0000 34495.4036 -155175.6328 299.1620 -189671.0364 -155083.4998 300.1792 -21.5540 13.4726 563338.7546 6.3624 6.3572 PRESSURE: 3507000 -154.322 -117.712 183.811 -117.713 9.91175 -77.9267 183.81 -77.928 158.352 GPRESSURE: 3507000 -122.36 -100.498 168.61 -83.5274 14.0504 -26.3861 171.189 -88.2168 220.48 PRESSAVG: 3507000 1.16134 19.3432 -31.0047 19.3432 7.19982 -32.0951 -31.0047 -32.0951 -4.24666 GPRESSAVG: 3507000 0.847191 19.3278 -31.2367 19.3458 7.50647 -31.7791 -31.0161 -31.7968 -4.14971 TIMING: 3507000 CPU: 9625.16, 0.00258075/step Wall: 9625.16, 0.00258075/step, 1.07029 hours remaining, 208.878906 MB of memory in use. ENERGY: 3507000 605.8349 1814.6742 1766.2815 103.0718 -211808.1821 17875.6535 0.0000 0.0000 34634.3916 -155008.2746 300.3674 -189642.6662 -154918.1467 300.1824 4.6473 37.3901 559959.0852 1.3715 1.4013 PRESSURE: 3508000 -22.9876 -46.4646 70.0227 -46.4653 136.469 85.0017 70.0228 85.0012 421.425 GPRESSURE: 3508000 73.1823 17.5088 -28.2014 -12.1552 139.761 83.4731 134.501 107.923 413.035 PRESSAVG: 3508000 -31.8222 -11.2699 1.78784 -11.2699 31.2364 -2.20838 1.78784 -2.20834 -0.998335 GPRESSAVG: 3508000 -31.642 -11.2375 2.01168 -10.7783 31.0406 -2.36286 1.49075 -2.4839 -0.985391 TIMING: 3508000 CPU: 9627.74, 0.00258369/step Wall: 9627.74, 0.00258369/step, 1.0708 hours remaining, 208.878906 MB of memory in use. ENERGY: 3508000 581.7388 1802.4932 1750.2558 111.8536 -212463.6040 18411.7595 0.0000 0.0000 34624.9935 -155180.5096 300.2859 -189805.5031 -155083.6828 300.3863 178.3022 208.6592 561181.2900 -0.5280 -0.5289 LDB: ============= START OF LOAD BALANCING ============== 9631.78 LDB: ============== END OF LOAD BALANCING =============== 9631.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9631.78 LDB: ============= START OF LOAD BALANCING ============== 9632.04 LDB: Largest compute 5843 load 0.020519 is 17.2% of average load 0.119209 LDB: Average compute 0.001338 is 1.1% of average load 0.119209 LDB: TIME 9632.04 LOAD: AVG 0.119209 MAX 0.166722 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 9632.04 LOAD: AVG 0.119209 MAX 0.166722 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 9632.04 LOAD: AVG 0.119209 MAX 0.166722 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9632.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9632.05 PRESSURE: 3509000 107.754 31.1231 190.725 31.1228 -107.506 -62.6026 190.724 -62.6021 -168.858 GPRESSURE: 3509000 120.785 -4.40002 138.572 -13.928 -73.6003 -68.4423 185.263 -35.4204 -115.806 PRESSAVG: 3509000 -6.8953 -12.3191 -5.94402 -12.3191 -1.98469 35.1666 -5.94404 35.1666 12.7865 GPRESSAVG: 3509000 -6.98055 -11.8374 -5.62329 -12.7669 -1.73509 35.1533 -6.17351 35.8683 12.4523 TIMING: 3509000 CPU: 9630.35, 0.00260465/step Wall: 9630.35, 0.00260465/step, 1.07876 hours remaining, 208.160156 MB of memory in use. ENERGY: 3509000 603.5180 1760.3840 1733.5590 108.0229 -212616.3353 18307.8155 0.0000 0.0000 34579.0645 -155523.9713 299.8876 -190103.0358 -155434.7970 299.5874 -56.2032 -22.8736 561548.4989 1.3022 1.2455 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3510000 WRITING COORDINATES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3510000 21.8633 213.988 -34.9625 213.987 -74.6279 -89.4822 -34.962 -89.4832 50.4648 GPRESSURE: 3510000 55.4398 210.88 -128.596 274.719 -30.0748 -60.6974 54.4538 -83.3743 57.929 PRESSAVG: 3510000 1.39023 -2.0603 20.4889 -2.06036 -15.9978 15.9644 20.4889 15.9644 22.7268 GPRESSAVG: 3510000 1.26071 -1.96519 20.1741 -1.94013 -15.9301 15.8399 21.3043 15.4126 22.8019 TIMING: 3510000 CPU: 9633.12, 0.00277377/step Wall: 9633.12, 0.00277377/step, 1.14803 hours remaining, 208.488281 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: 3510000 585.9484 1772.3577 1743.6972 107.7308 -212076.1349 18038.9180 0.0000 0.0000 34379.8999 -155447.5829 298.1603 -189827.4828 -155352.6814 298.9763 -0.7666 27.7647 561491.3549 2.7064 2.7109 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3510000 WRITING VELOCITIES TO RESTART FILE AT STEP 3510000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3511000 -11.9363 164.52 140.311 164.52 112.542 -122.428 140.311 -122.427 -221.191 GPRESSURE: 3511000 19.9785 113.406 162.357 172.222 112.046 -107.006 100.814 -142.667 -163.383 PRESSAVG: 3511000 6.9952 38.0086 27.6686 38.0086 12.6618 6.54505 27.6686 6.5451 -15.2825 GPRESSAVG: 3511000 7.07212 37.8049 27.9973 38.2812 12.6133 6.63262 27.4805 6.29527 -15.3137 TIMING: 3511000 CPU: 9635.73, 0.00260884/step Wall: 9635.73, 0.00260884/step, 1.07905 hours remaining, 208.488281 MB of memory in use. ENERGY: 3511000 618.7431 1780.2920 1751.6186 96.3052 -212100.7231 17973.1989 0.0000 0.0000 34494.5094 -155386.0559 299.1543 -189880.5653 -155284.0658 299.3071 -40.1950 -10.4528 560368.2814 1.4582 1.4572 PRESSURE: 3512000 173.487 -6.59074 -52.2835 -6.59029 -248.424 -11.1539 -52.283 -11.1547 -189.233 GPRESSURE: 3512000 161.211 -73.9775 -81.4407 35.2288 -199.306 -35.1448 -21.5201 52.0488 -116.114 PRESSAVG: 3512000 -37.0009 47.8549 -11.1045 47.8548 20.9035 9.91751 -11.1045 9.91753 12.5496 GPRESSAVG: 3512000 -36.867 47.8387 -11.034 48.0608 21.0709 9.66749 -11.0383 10.5156 12.2513 TIMING: 3512000 CPU: 9638.31, 0.00257912/step Wall: 9638.31, 0.00257912/step, 1.06604 hours remaining, 208.488281 MB of memory in use. ENERGY: 3512000 608.6000 1728.6749 1754.8244 100.9564 -212117.2770 18185.4360 0.0000 0.0000 34522.9790 -155215.8063 299.4012 -189738.7853 -155120.2790 300.0333 -88.0567 -51.4029 561688.0966 -1.1826 -1.1816 LDB: ============= START OF LOAD BALANCING ============== 9642.34 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9642.34 LDB: =============== DONE WITH MIGRATION ================ 9642.34 LDB: ============= START OF LOAD BALANCING ============== 9642.6 LDB: Largest compute 5843 load 0.020209 is 17.0% of average load 0.119214 LDB: Average compute 0.001332 is 1.1% of average load 0.119214 LDB: TIME 9642.6 LOAD: AVG 0.119214 MAX 0.166343 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.512 MB LDB: TIME 9642.6 LOAD: AVG 0.119214 MAX 0.166343 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: TIME 9642.6 LOAD: AVG 0.119214 MAX 0.166343 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: ============== END OF LOAD BALANCING =============== 9642.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9642.61 PRESSURE: 3513000 -240.55 31.7016 -101.38 31.7012 -187.714 -101.779 -101.379 -101.78 -486.729 GPRESSURE: 3513000 -216.456 39.5164 -90.4429 68.6916 -162.207 -70.6005 -46.3187 -82.8068 -427.888 PRESSAVG: 3513000 22.1796 2.02383 9.87682 2.02382 24.6182 -2.40456 9.8768 -2.40456 -34.4748 GPRESSAVG: 3513000 22.1983 1.87729 9.56471 1.98882 24.5607 -2.5418 9.96161 -2.62175 -34.135 TIMING: 3513000 CPU: 9640.9, 0.00258868/step Wall: 9640.9, 0.00258868/step, 1.06927 hours remaining, 208.730469 MB of memory in use. ENERGY: 3513000 592.2676 1750.8108 1718.1075 90.6033 -211982.0562 18001.4703 0.0000 0.0000 34724.7562 -155104.0404 301.1511 -189828.7966 -155008.0777 300.0916 -304.9979 -268.8505 564086.6940 4.1076 4.2080 PRESSURE: 3514000 115.537 101.847 -127.797 101.848 -40.4758 -12.2035 -127.796 -12.2042 48.702 GPRESSURE: 3514000 142.391 82.5331 -114.909 52.9346 -29.8377 -7.95185 -176.052 15.8797 111.213 PRESSAVG: 3514000 -6.8154 16.3239 -10.7174 16.3239 -4.52431 0.406023 -10.7174 0.406062 1.49117 GPRESSAVG: 3514000 -7.01018 16.3366 -10.5917 16.3652 -4.49196 0.452589 -10.9196 0.303261 1.56326 TIMING: 3514000 CPU: 9643.47, 0.00257652/step Wall: 9643.47, 0.00257652/step, 1.06353 hours remaining, 208.933594 MB of memory in use. ENERGY: 3514000 600.5711 1765.9111 1737.6508 91.9035 -212546.4087 18172.6655 0.0000 0.0000 34738.4315 -155439.2752 301.2697 -190177.7067 -155347.3122 299.8854 41.2542 74.5889 558726.6418 -3.2828 -3.3130 PRESSURE: 3515000 173.617 29.7611 42.3128 29.762 133.079 -29.7785 42.313 -29.7779 -105.522 GPRESSURE: 3515000 218.956 -63.9316 84.4744 166.385 141.051 13.6979 60.0697 7.24348 -59.2934 PRESSAVG: 3515000 -9.59551 11.8113 4.59136 11.8113 -1.19214 48.0456 4.59133 48.0456 -5.0041 GPRESSAVG: 3515000 -9.62327 11.6589 4.56923 11.9943 -1.18222 48.17 4.70006 47.8057 -5.19751 TIMING: 3515000 CPU: 9646.05, 0.00257875/step Wall: 9646.05, 0.00257875/step, 1.06374 hours remaining, 208.933594 MB of memory in use. ENERGY: 3515000 610.7092 1741.2073 1716.6178 98.2357 -212330.5420 18290.9385 0.0000 0.0000 34281.4799 -155591.3535 297.3068 -189872.8335 -155489.5647 298.7294 67.0578 100.2380 559913.6777 -5.2639 -5.3343 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 -129.555 -82.1384 29.7779 -82.1388 -11.1467 44.4049 29.7786 44.4046 -28.1671 GPRESSURE: 3516000 -42.2196 -124.093 -38.3628 -89.5318 19.9127 86.5231 148.324 31.6181 -34.2569 PRESSAVG: 3516000 -24.5051 3.20489 35.2479 3.20493 -3.91391 17.6612 35.2479 17.6612 47.2135 GPRESSAVG: 3516000 -24.5113 3.36818 34.7589 2.99573 -3.94808 17.8094 35.1979 17.9761 47.2528 TIMING: 3516000 CPU: 9648.69, 0.00263651/step Wall: 9648.69, 0.00263651/step, 1.08683 hours remaining, 208.933594 MB of memory in use. ENERGY: 3516000 616.6270 1766.9601 1729.9079 97.4654 -212151.8706 18121.6205 0.0000 0.0000 34190.2336 -155629.0561 296.5154 -189819.2897 -155534.4932 298.8723 -56.2897 -18.8546 562500.9066 6.2648 6.2644 LDB: ============= START OF LOAD BALANCING ============== 9652.72 LDB: ============== END OF LOAD BALANCING =============== 9652.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9652.72 LDB: ============= START OF LOAD BALANCING ============== 9652.98 LDB: Largest compute 5843 load 0.019119 is 16.0% of average load 0.119125 LDB: Average compute 0.001334 is 1.1% of average load 0.119125 LDB: TIME 9652.99 LOAD: AVG 0.119125 MAX 0.166035 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.902 MB LDB: TIME 9652.99 LOAD: AVG 0.119125 MAX 0.166035 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: TIME 9652.99 LOAD: AVG 0.119125 MAX 0.166035 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9652.99 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9652.99 PRESSURE: 3517000 33.9026 -131.591 -81.669 -131.591 85.2504 58.8634 -81.669 58.8627 -55.0215 GPRESSURE: 3517000 26.9325 -136.266 -11.1987 -146.218 99.3868 66.5168 -91.3175 115.278 31.7561 PRESSAVG: 3517000 15.1687 8.73316 -11.719 8.73314 -13.5313 6.3608 -11.7191 6.36074 1.86134 GPRESSAVG: 3517000 15.1996 8.27033 -11.4883 9.34302 -13.4509 5.84454 -11.7409 6.48313 1.96467 TIMING: 3517000 CPU: 9651.28, 0.00258856/step Wall: 9651.28, 0.00258856/step, 1.06634 hours remaining, 209.449219 MB of memory in use. ENERGY: 3517000 584.5953 1800.0876 1727.5514 96.7479 -212705.2067 18359.5963 0.0000 0.0000 34473.1523 -155663.4759 298.9691 -190136.6282 -155566.0880 298.1008 21.3772 52.6918 562333.3335 1.1663 1.2378 PRESSURE: 3518000 -83.2097 59.4801 -113.545 59.4812 -375.644 -58.0585 -113.546 -58.0576 -87.3541 GPRESSURE: 3518000 -81.4553 -18.4841 -53.841 85.8464 -344.993 -102.629 -146.594 -108.631 -15.8666 PRESSAVG: 3518000 -13.9664 5.39125 12.0716 5.39125 -6.9041 23.1803 12.0717 23.1803 12.7902 GPRESSAVG: 3518000 -14.1672 5.7466 12.2521 5.0481 -6.82205 23.5201 11.9321 22.643 12.8031 TIMING: 3518000 CPU: 9653.86, 0.00258135/step Wall: 9653.86, 0.00258135/step, 1.06266 hours remaining, 209.449219 MB of memory in use. ENERGY: 3518000 599.6843 1783.3567 1757.7416 102.7995 -212491.4708 18074.1857 0.0000 0.0000 34422.3685 -155751.3346 298.5286 -190173.7031 -155665.8970 297.9840 -182.0694 -147.4384 561483.2197 -2.6934 -2.7287 PRESSURE: 3519000 112.382 -145.68 -58.3864 -145.681 10.2624 -94.7226 -58.3867 -94.7236 178.538 GPRESSURE: 3519000 148.366 -52.7774 -22.7388 -91.2801 76.0408 -89.2642 -55.7107 -92.2355 182.499 PRESSAVG: 3519000 2.76383 -16.8518 8.30919 -16.8518 6.77032 8.1165 8.30918 8.11651 -6.25211 GPRESSAVG: 3519000 2.91964 -16.911 8.26057 -16.7421 6.93917 7.70038 7.81436 8.71595 -6.58636 TIMING: 3519000 CPU: 9656.44, 0.00258399/step Wall: 9656.44, 0.00258399/step, 1.06303 hours remaining, 209.449219 MB of memory in use. ENERGY: 3519000 568.1725 1775.9844 1735.4844 108.1468 -212806.8988 18603.7313 0.0000 0.0000 34409.4997 -155605.8797 298.4170 -190015.3793 -155507.4407 297.9579 100.3942 135.6353 562469.6558 1.0940 1.0908 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3520000 WRITING COORDINATES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3520000 -36.1148 -78.1747 13.7349 -78.1744 -142.304 -93.5303 13.7347 -93.5324 -50.343 GPRESSURE: 3520000 19.6878 -118.961 29.1541 -70.8918 -116.812 -111.662 -65.2274 -225.506 -40.8049 PRESSAVG: 3520000 -13.2417 -23.6372 -21.3882 -23.6372 12.0121 -11.0409 -21.3881 -11.041 -0.198755 GPRESSAVG: 3520000 -13.2559 -24.1517 -21.4012 -23.2791 11.5822 -10.5499 -21.4403 -11.4332 0.385533 TIMING: 3520000 CPU: 9659.04, 0.00259938/step Wall: 9659.04, 0.00259938/step, 1.06863 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: 3520000 605.4399 1734.4306 1735.3951 99.1930 -212508.4078 18159.2756 0.0000 0.0000 34271.9513 -155902.7223 297.2241 -190174.6736 -155813.7840 298.1605 -76.2540 -45.9765 560327.8894 -0.4761 -0.4294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3520000 WRITING VELOCITIES TO RESTART FILE AT STEP 3520000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9663.08 LDB: ============== END OF LOAD BALANCING =============== 9663.08 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9663.08 LDB: ============= START OF LOAD BALANCING ============== 9663.35 LDB: Largest compute 5843 load 0.020276 is 17.0% of average load 0.119176 LDB: Average compute 0.001337 is 1.1% of average load 0.119176 LDB: TIME 9663.35 LOAD: AVG 0.119176 MAX 0.161826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.285 MB LDB: TIME 9663.35 LOAD: AVG 0.119176 MAX 0.161826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: TIME 9663.35 LOAD: AVG 0.119176 MAX 0.161826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9663.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9663.36 PRESSURE: 3521000 -112.329 88.8595 -23.7174 88.8597 177.562 -67.3547 -23.7178 -67.3564 -118.729 GPRESSURE: 3521000 -108.898 88.2334 13.7636 96.0184 192.282 -17.3021 13.4752 -124.456 -37.1503 PRESSAVG: 3521000 28.6646 3.34398 23.3626 3.34397 -28.4017 -9.06392 23.3626 -9.06392 17.7405 GPRESSAVG: 3521000 28.6528 3.75872 23.4551 3.00818 -28.2042 -9.4617 23.2931 -8.73897 17.6664 TIMING: 3521000 CPU: 9661.66, 0.00261327/step Wall: 9661.66, 0.00261327/step, 1.07362 hours remaining, 210.085938 MB of memory in use. ENERGY: 3521000 582.0577 1774.5925 1727.3975 119.7107 -211959.4424 18163.7583 0.0000 0.0000 34394.7613 -155197.1643 298.2892 -189591.9256 -155095.9011 298.8627 -17.8317 15.4113 561970.6798 6.0011 6.0383 PRESSURE: 3522000 -146.089 74.9 -21.732 74.8993 300.911 27.3093 -21.7315 27.3098 -53.0345 GPRESSURE: 3522000 -82.041 1.15311 -30.4204 176.466 288.322 36.5113 -31.1815 146.632 -9.15527 PRESSAVG: 3522000 9.82103 -6.00652 -0.631106 -6.00649 -3.85417 -19.9414 -0.631094 -19.9414 10.4936 GPRESSAVG: 3522000 9.84848 -6.08974 -0.467533 -5.84674 -3.90976 -19.8509 -1.0163 -20.4155 10.6898 TIMING: 3522000 CPU: 9664.25, 0.00259149/step Wall: 9664.25, 0.00259149/step, 1.06395 hours remaining, 210.289062 MB of memory in use. ENERGY: 3522000 570.4009 1785.4037 1700.8249 111.1622 -212487.3587 18440.8453 0.0000 0.0000 34434.7845 -155443.9372 298.6363 -189878.7217 -155353.9471 299.2823 33.9293 65.7086 563522.9055 5.4868 5.5428 PRESSURE: 3523000 -111.75 181.852 -123.252 181.854 -166.598 -37.9883 -123.253 -37.9899 170.594 GPRESSURE: 3523000 -24.8508 211.22 -201.234 125.238 -169.273 -37.2997 -85.586 -56.8989 193.663 PRESSAVG: 3523000 -0.713585 -20.7372 -28.1304 -20.7372 -15.6375 35.7617 -28.1305 35.7616 11.0236 GPRESSAVG: 3523000 -0.796531 -20.6738 -28.5895 -21.1864 -15.5119 35.7059 -28.0295 36.425 10.7932 TIMING: 3523000 CPU: 9666.84, 0.00259535/step Wall: 9666.84, 0.00259535/step, 1.06481 hours remaining, 210.289062 MB of memory in use. ENERGY: 3523000 600.5910 1804.6907 1736.2426 108.8491 -212537.3990 18380.0107 0.0000 0.0000 34392.1667 -155514.8483 298.2667 -189907.0150 -155424.3414 299.3233 -35.9179 -0.1536 563603.2537 -1.7758 -1.8384 PRESSURE: 3524000 -237.8 70.3754 -44.0375 70.3754 -228.43 -7.43549 -44.0378 -7.4368 -339.764 GPRESSURE: 3524000 -171.687 141.339 -14.6902 28.4551 -197.982 -42.0754 -39.6214 1.64877 -329.296 PRESSAVG: 3524000 9.71303 -4.01095 -0.713681 -4.01094 2.18164 -5.83873 -0.713676 -5.8387 -6.541 GPRESSAVG: 3524000 9.71657 -4.0778 -0.598194 -3.33178 2.2115 -5.35297 -0.503732 -6.36602 -6.45417 TIMING: 3524000 CPU: 9669.42, 0.00258014/step Wall: 9669.42, 0.00258014/step, 1.05786 hours remaining, 210.289062 MB of memory in use. ENERGY: 3524000 624.2672 1783.2370 1745.4275 95.4935 -211646.5587 17704.4579 0.0000 0.0000 34378.0236 -155315.6521 298.1440 -189693.6757 -155224.5195 299.2119 -268.6647 -232.9885 561651.6118 1.7846 1.8246 LDB: ============= START OF LOAD BALANCING ============== 9673.46 LDB: ============== END OF LOAD BALANCING =============== 9673.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9673.46 LDB: ============= START OF LOAD BALANCING ============== 9673.72 LDB: Largest compute 5843 load 0.018297 is 15.4% of average load 0.119165 LDB: Average compute 0.001336 is 1.1% of average load 0.119165 LDB: TIME 9673.72 LOAD: AVG 0.119165 MAX 0.162021 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.027 MB LDB: TIME 9673.72 LOAD: AVG 0.119165 MAX 0.162021 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: TIME 9673.72 LOAD: AVG 0.119165 MAX 0.162021 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.105 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9673.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9673.73 PRESSURE: 3525000 -98.761 18.9586 119.661 18.9595 41.9791 120.726 119.66 120.724 -75.9478 GPRESSURE: 3525000 -69.5383 57.605 87.2576 25.6959 105.162 113.085 111.754 89.833 -68.6146 PRESSAVG: 3525000 13.1621 -5.43416 -18.4828 -5.43412 19.9909 35.8277 -18.4828 35.8277 -20.7469 GPRESSAVG: 3525000 13.0213 -5.70147 -18.2583 -5.27658 19.8823 35.5866 -18.8133 35.8983 -20.5468 TIMING: 3525000 CPU: 9672.03, 0.0026049/step Wall: 9672.03, 0.0026049/step, 1.06728 hours remaining, 208.875000 MB of memory in use. ENERGY: 3525000 567.5364 1810.3205 1741.4852 107.5874 -211973.0118 18039.8459 0.0000 0.0000 34608.0819 -155098.1544 300.1392 -189706.2363 -155009.3611 299.5693 -44.2432 -10.9968 562203.4299 4.1354 4.1189 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 3.30913 -98.9049 61.5301 -98.9048 -43.2755 -42.9786 61.5299 -42.9803 -197.333 GPRESSURE: 3526000 29.0943 -84.3287 76.9654 -81.2103 -34.4917 -151.06 -13.2649 45.1084 -130.457 PRESSAVG: 3526000 -7.79811 -6.27071 -0.118244 -6.27072 -4.28349 -50.8755 -0.118269 -50.8755 -0.717113 GPRESSAVG: 3526000 -7.63729 -5.93248 -0.0483562 -6.56726 -4.35364 -50.9127 -0.178618 -50.3366 -0.656171 TIMING: 3526000 CPU: 9674.93, 0.00290656/step Wall: 9674.93, 0.00290656/step, 1.19007 hours remaining, 209.078125 MB of memory in use. ENERGY: 3526000 622.4371 1819.4453 1742.8145 100.4974 -212137.4655 18039.0252 0.0000 0.0000 34697.6992 -155115.5469 300.9164 -189813.2460 -155029.6856 300.2767 -79.0997 -45.2847 561107.5515 -4.2662 -4.2157 PRESSURE: 3527000 227.563 -45.053 -144.119 -45.053 73.9288 198.637 -144.119 198.636 44.1347 GPRESSURE: 3527000 257.369 8.25644 -110.788 -45.8578 103.612 225.235 -214.058 139.479 78.7391 PRESSAVG: 3527000 -9.57415 -5.28216 13.0415 -5.28219 16.7082 24.0856 13.0415 24.0855 1.14322 GPRESSAVG: 3527000 -9.39679 -5.22747 12.6789 -5.37809 16.4814 24.3648 13.5276 23.8715 1.28912 TIMING: 3527000 CPU: 9677.52, 0.00258661/step Wall: 9677.52, 0.00258661/step, 1.05836 hours remaining, 209.078125 MB of memory in use. ENERGY: 3527000 592.4019 1812.8525 1720.1761 86.8084 -212409.6975 18400.2851 0.0000 0.0000 34572.8963 -155224.2773 299.8341 -189797.1736 -155134.6287 299.5912 115.2087 146.5735 560081.7886 2.7591 2.7912 PRESSURE: 3528000 -168.674 -7.22169 -202.613 -7.22174 -96.4202 -227.021 -202.611 -227.019 -165.696 GPRESSURE: 3528000 -101.553 -75.9845 -150.334 3.14738 -79.5098 -222.924 -213.162 -242.817 -142.152 PRESSAVG: 3528000 -35.1288 -3.10406 -26.1594 -3.10408 -0.703827 -15.9422 -26.1594 -15.9422 17.3698 GPRESSAVG: 3528000 -35.2587 -3.33645 -25.1508 -2.94472 -0.619504 -15.8182 -26.358 -16.0959 17.5092 TIMING: 3528000 CPU: 9680.11, 0.00258409/step Wall: 9680.11, 0.00258409/step, 1.0566 hours remaining, 209.078125 MB of memory in use. ENERGY: 3528000 587.3885 1816.1694 1706.6768 111.2196 -211937.3525 18104.3191 0.0000 0.0000 34350.8801 -155260.6991 297.9086 -189611.5792 -155169.5234 299.5719 -143.5968 -107.7383 562015.3234 -6.1543 -6.1230 LDB: ============= START OF LOAD BALANCING ============== 9684.14 LDB: ============== END OF LOAD BALANCING =============== 9684.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9684.14 LDB: ============= START OF LOAD BALANCING ============== 9684.4 LDB: Largest compute 5843 load 0.020360 is 17.1% of average load 0.119115 LDB: Average compute 0.001338 is 1.1% of average load 0.119115 LDB: TIME 9684.4 LOAD: AVG 0.119115 MAX 0.161197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 9684.41 LOAD: AVG 0.119115 MAX 0.161197 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: TIME 9684.41 LOAD: AVG 0.119115 MAX 0.161197 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9684.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9684.41 PRESSURE: 3529000 -35.6964 12.1803 -21.6983 12.1793 -15.7374 149.52 -21.6986 149.519 -143.121 GPRESSURE: 3529000 -48.6255 23.5346 18.6898 33.4299 44.0254 8.53259 -27.0044 218.296 -85.434 PRESSAVG: 3529000 -24.0834 -18.7206 -21.5098 -18.7207 8.71845 -8.50131 -21.5098 -8.50133 17.807 GPRESSAVG: 3529000 -23.5819 -18.4111 -22.2422 -18.9211 8.31631 -8.48489 -21.2961 -8.5899 17.8273 TIMING: 3529000 CPU: 9682.71, 0.00260932/step Wall: 9682.71, 0.00260932/step, 1.0662 hours remaining, 208.875000 MB of memory in use. ENERGY: 3529000 620.1615 1797.0645 1730.5394 115.6936 -212551.4483 18337.0832 0.0000 0.0000 34476.1809 -155474.7251 298.9953 -189950.9060 -155377.0473 299.4261 -64.8516 -30.0114 562508.8275 0.8140 0.8539 PRESSURE: 3530000 -157.402 19.1512 151.577 19.1515 -259.1 45.6075 151.577 45.608 -173.37 GPRESSURE: 3530000 -153.907 -66.2931 173.422 69.513 -191.28 50.4182 57.1198 87.9678 -138.343 PRESSAVG: 3530000 -14.5285 -12.9679 -2.59968 -12.9679 14.7931 -3.7986 -2.59966 -3.79865 -3.65011 GPRESSAVG: 3530000 -14.8386 -13.647 -2.60217 -12.4431 15.3428 -4.37596 -2.92552 -3.9588 -3.61732 TIMING: 3530000 CPU: 9685.31, 0.00259158/step Wall: 9685.31, 0.00259157/step, 1.05823 hours remaining, 208.875000 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: 3530000 622.1703 1790.6039 1728.9761 102.4347 -212340.6425 18038.8977 0.0000 0.0000 34319.5071 -155738.0527 297.6366 -190057.5599 -155650.0905 298.8165 -196.6240 -161.1765 561584.1296 -1.1285 -1.0377 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3530000 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: 3531000 -455.638 -69.1079 11.6345 -69.1093 -223.335 25.5701 11.6339 25.5709 -214.849 GPRESSURE: 3531000 -443.932 -52.8172 -17.1554 -139.45 -182.223 -25.0916 -28.2476 50.5524 -175.818 PRESSAVG: 3531000 -49.9508 -17.9363 -19.4432 -17.9363 29.5675 -4.67092 -19.4432 -4.6709 30.1484 GPRESSAVG: 3531000 -49.5615 -17.078 -19.0292 -18.2621 29.3301 -4.12162 -19.3269 -4.57693 29.9514 TIMING: 3531000 CPU: 9688, 0.00269516/step Wall: 9688, 0.00269516/step, 1.09978 hours remaining, 209.000000 MB of memory in use. ENERGY: 3531000 612.4775 1804.9849 1722.9521 109.8486 -212384.1724 17999.6406 0.0000 0.0000 34181.8670 -155952.4017 296.4429 -190134.2687 -155858.1990 297.9687 -297.9407 -267.3242 562608.0031 3.2550 3.2400 PRESSURE: 3532000 -155.092 80.5574 19.3498 80.557 -238.583 70.0124 19.3491 70.0133 -261.165 GPRESSURE: 3532000 -140.741 139.512 89.6001 53.9071 -258.864 5.09693 11.2236 152.663 -152.732 PRESSAVG: 3532000 -22.3159 -21.0763 -28.8778 -21.0763 -12.1583 -20.9311 -28.8778 -20.9311 34.4411 GPRESSAVG: 3532000 -22.3331 -21.8906 -28.9988 -20.2572 -12.1154 -21.2464 -28.9458 -20.436 34.5279 TIMING: 3532000 CPU: 9690.58, 0.0025777/step Wall: 9690.58, 0.0025777/step, 1.05113 hours remaining, 209.000000 MB of memory in use. ENERGY: 3532000 648.4539 1761.7468 1730.2376 90.0216 -212108.6793 17891.8439 0.0000 0.0000 34596.1737 -155390.2018 300.0360 -189986.3756 -155300.8953 298.8623 -218.2799 -184.1123 562224.0465 -0.0110 0.0265 LDB: ============= START OF LOAD BALANCING ============== 9694.61 LDB: ============== END OF LOAD BALANCING =============== 9694.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9694.61 LDB: ============= START OF LOAD BALANCING ============== 9694.88 LDB: Largest compute 5843 load 0.018716 is 15.7% of average load 0.119215 LDB: Average compute 0.001335 is 1.1% of average load 0.119215 LDB: TIME 9694.88 LOAD: AVG 0.119215 MAX 0.163982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 9694.88 LOAD: AVG 0.119215 MAX 0.163982 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.828 MB LDB: TIME 9694.88 LOAD: AVG 0.119215 MAX 0.163982 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.828 MB LDB: ============== END OF LOAD BALANCING =============== 9694.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9694.89 PRESSURE: 3533000 -168.127 -4.74695 96.932 -4.74808 292.902 85.5459 96.9321 85.5448 -115.832 GPRESSURE: 3533000 -82.9076 37.8623 110.907 -44.1476 276.781 185.174 61.0218 -35.4213 -98.7321 PRESSAVG: 3533000 -21.6932 -46.2568 -14.7158 -46.2568 17.0407 3.11166 -14.7157 3.11163 -1.14527 GPRESSAVG: 3533000 -21.7531 -45.963 -14.3815 -46.6168 17.135 3.49492 -15.1804 2.53886 -1.17227 TIMING: 3533000 CPU: 9693.19, 0.00260647/step Wall: 9693.19, 0.00260647/step, 1.06214 hours remaining, 210.542969 MB of memory in use. ENERGY: 3533000 590.2231 1758.7395 1737.5181 107.4151 -212504.9297 18149.8942 0.0000 0.0000 34222.2516 -155938.8882 296.7931 -190161.1398 -155841.9776 298.3954 2.9811 31.7137 559020.8471 -1.9326 -1.9301 PRESSURE: 3534000 -161.516 97.7175 72.3723 97.717 -23.0654 114.645 72.3726 114.645 -69.8173 GPRESSURE: 3534000 -131.148 121.328 117.919 81.5328 35.4605 208.631 36.6037 21.4783 -53.7422 PRESSAVG: 3534000 2.18348 9.39952 0.750975 9.39956 5.99093 20.2107 0.750953 20.2107 -8.26685 GPRESSAVG: 3534000 2.21783 9.44442 0.431034 9.37431 5.90629 19.9872 0.759264 20.7406 -8.26383 TIMING: 3534000 CPU: 9695.77, 0.00258244/step Wall: 9695.77, 0.00258244/step, 1.05163 hours remaining, 210.613281 MB of memory in use. ENERGY: 3534000 603.9973 1796.6623 1720.9011 90.4491 -212622.0797 18326.6894 0.0000 0.0000 34520.0210 -155563.3594 299.3755 -190083.3805 -155469.6476 298.3435 -84.7996 -49.8101 561514.0857 -0.0308 -0.0466 PRESSURE: 3535000 -173.791 -97.2991 -136.931 -97.2984 -80.7174 32.5935 -136.932 32.5913 -109.118 GPRESSURE: 3535000 -101.446 -7.42734 -140.571 -114.178 -88.3985 65.3784 -187.016 -31.2519 -77.6552 PRESSAVG: 3535000 8.70783 3.96142 6.64103 3.96139 6.67556 6.72271 6.64099 6.72269 -12.5246 GPRESSAVG: 3535000 8.60941 4.40018 6.96955 3.94173 6.50812 6.90252 6.75875 6.77617 -12.3403 TIMING: 3535000 CPU: 9698.34, 0.00257335/step Wall: 9698.34, 0.00257335/step, 1.04721 hours remaining, 210.613281 MB of memory in use. ENERGY: 3535000 583.5913 1752.3215 1753.1478 105.7353 -211915.9429 17923.1016 0.0000 0.0000 34497.0343 -155301.0112 299.1762 -189798.0454 -155208.3416 299.3612 -121.2085 -89.1666 562179.2868 0.9529 0.9257 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 -35.1265 -5.76695 -259.775 -5.76628 -99.4037 -4.54158 -259.774 -4.54059 13.3682 GPRESSURE: 3536000 -33.3827 -48.0904 -311.379 40.9913 -48.0658 7.08297 -293.877 35.9885 55.8708 PRESSAVG: 3536000 -15.7984 6.28774 1.85705 6.28771 39.0067 -8.04294 1.85702 -8.0429 -11.1214 GPRESSAVG: 3536000 -15.9441 5.91097 1.92091 6.2173 39.2273 -8.55059 2.3111 -7.84204 -11.1979 TIMING: 3536000 CPU: 9700.94, 0.00259687/step Wall: 9700.94, 0.00259687/step, 1.05606 hours remaining, 210.613281 MB of memory in use. ENERGY: 3536000 592.4094 1741.6566 1726.2245 106.1472 -211961.3207 18194.3371 0.0000 0.0000 34464.8143 -155135.7318 298.8967 -189600.5461 -155037.9904 298.7756 -40.3874 -8.5259 562116.5781 4.0290 4.0285 LDB: ============= START OF LOAD BALANCING ============== 9704.97 LDB: ============== END OF LOAD BALANCING =============== 9704.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9704.97 LDB: ============= START OF LOAD BALANCING ============== 9705.23 LDB: Largest compute 5843 load 0.018132 is 15.2% of average load 0.119157 LDB: Average compute 0.001332 is 1.1% of average load 0.119157 LDB: TIME 9705.23 LOAD: AVG 0.119157 MAX 0.167552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 9705.23 LOAD: AVG 0.119157 MAX 0.167552 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: TIME 9705.24 LOAD: AVG 0.119157 MAX 0.167552 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: ============== END OF LOAD BALANCING =============== 9705.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9705.24 PRESSURE: 3537000 -163.829 -151.917 24.0489 -151.917 -9.36672 51.2422 24.0487 51.2414 -17.0196 GPRESSURE: 3537000 -70.3224 -124.225 66.0876 -207.596 -1.03914 57.2683 15.9928 65.3602 -10.87 PRESSAVG: 3537000 -10.9829 10.6527 14.6532 10.6527 18.46 13.5421 14.6532 13.5421 2.13298 GPRESSAVG: 3537000 -10.7074 10.8737 14.7534 10.303 18.19 13.8798 14.506 13.541 2.32703 TIMING: 3537000 CPU: 9703.54, 0.00260314/step Wall: 9703.54, 0.00260314/step, 1.05789 hours remaining, 210.992188 MB of memory in use. ENERGY: 3537000 618.0614 1721.7873 1751.5970 91.4829 -212881.8068 18420.1259 0.0000 0.0000 34553.2698 -155725.4825 299.6639 -190278.7523 -155635.7528 299.3495 -63.4051 -27.4105 561265.1667 3.2034 3.2699 PRESSURE: 3538000 -12.0188 -19.673 107.438 -19.6723 85.5714 -69.0917 107.438 -69.0914 94.0992 GPRESSURE: 3538000 15.9416 -3.60876 101.507 -88.9574 134.89 -70.408 69.168 -65.2931 114.569 PRESSAVG: 3538000 -4.8332 27.0661 9.73785 27.0661 30.2667 -4.66276 9.73785 -4.66274 -37.7284 GPRESSAVG: 3538000 -4.81485 27.0642 9.54803 27.0649 30.0893 -4.75261 9.71519 -4.33651 -37.6558 TIMING: 3538000 CPU: 9706.12, 0.00257926/step Wall: 9706.12, 0.00257926/step, 1.04746 hours remaining, 211.062500 MB of memory in use. ENERGY: 3538000 598.5379 1805.0543 1735.6234 101.9436 -212392.8202 18496.5719 0.0000 0.0000 34480.8836 -155174.2055 299.0361 -189655.0891 -155077.1646 299.1483 55.8839 88.4670 561897.5158 -4.0983 -4.1271 PRESSURE: 3539000 -125.408 103.717 32.2391 103.719 -27.3797 -55.7534 32.2397 -55.7539 -130.36 GPRESSURE: 3539000 -103.977 167.055 2.00699 47.7005 1.60138 -100.09 6.2501 16.6392 -97.1299 PRESSAVG: 3539000 -9.54261 -2.01804 7.11233 -2.01799 35.2481 -15.9836 7.11235 -15.9836 -16.7319 GPRESSAVG: 3539000 -9.6246 -1.64285 7.16815 -2.22759 35.4064 -15.3925 7.47017 -16.3992 -16.8164 TIMING: 3539000 CPU: 9708.7, 0.00258052/step Wall: 9708.7, 0.00258052/step, 1.04726 hours remaining, 211.062500 MB of memory in use. ENERGY: 3539000 622.2576 1804.7922 1704.0941 98.9987 -212472.6468 18199.2928 0.0000 0.0000 34624.1595 -155419.0519 300.2787 -190043.2114 -155324.9164 299.4044 -94.3827 -66.5018 562873.1690 2.9912 2.9885 WRITING VELOCITIES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3540000 WRITING COORDINATES TO RESTART FILE AT STEP 3540000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3540000 240.402 140.71 66.9662 140.71 36.835 22.8237 66.9647 22.8239 222.501 GPRESSURE: 3540000 300.815 101.17 85.344 128.889 43.3813 12.4874 79.5067 3.34971 266.545 PRESSAVG: 3540000 -22.9083 -6.54025 6.8336 -6.54023 38.0795 2.59367 6.83361 2.59369 1.80371 GPRESSAVG: 3540000 -22.7869 -7.13888 6.80164 -6.55407 38.0387 2.22316 6.16871 2.88941 1.79253 TIMING: 3540000 CPU: 9711.32, 0.00261503/step Wall: 9711.32, 0.00261503/step, 1.06054 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: 3540000 624.8888 1825.2462 1739.8582 99.1996 -212742.4498 18554.9999 0.0000 0.0000 34399.2853 -155498.9718 298.3284 -189898.2572 -155408.1015 298.8154 166.5793 203.5805 559220.4093 5.6583 5.6815 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3540000 LDB: ============= START OF LOAD BALANCING ============== 9715.35 LDB: ============== END OF LOAD BALANCING =============== 9715.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9715.35 LDB: ============= START OF LOAD BALANCING ============== 9715.61 LDB: Largest compute 5843 load 0.018659 is 15.7% of average load 0.119128 LDB: Average compute 0.001336 is 1.1% of average load 0.119128 LDB: TIME 9715.61 LOAD: AVG 0.119128 MAX 0.165215 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 9715.61 LOAD: AVG 0.119128 MAX 0.165215 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: TIME 9715.61 LOAD: AVG 0.119128 MAX 0.165215 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.078 MB LDB: ============== END OF LOAD BALANCING =============== 9715.61 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9715.62 PRESSURE: 3541000 -22.8301 94.7183 60.4658 94.7186 -216.049 -109.052 60.4651 -109.053 -216.695 GPRESSURE: 3541000 39.7398 23.0507 -18.415 33.7453 -183.827 -143.417 118.691 -125.593 -222.86 PRESSAVG: 3541000 -6.01337 -25.522 16.0898 -25.522 13.0365 -13.8665 16.0898 -13.8665 2.03004 GPRESSAVG: 3541000 -6.35982 -25.4708 15.8422 -25.5049 13.272 -13.6974 16.6666 -13.9053 2.32645 TIMING: 3541000 CPU: 9713.91, 0.00259714/step Wall: 9713.91, 0.00259714/step, 1.05256 hours remaining, 210.164062 MB of memory in use. ENERGY: 3541000 609.4976 1756.0998 1759.0759 97.1721 -212086.1777 18006.4940 0.0000 0.0000 34615.8269 -155242.0112 300.2064 -189857.8382 -155147.2406 298.9786 -151.8579 -122.3157 563208.1555 3.0177 3.0795 PRESSURE: 3542000 47.8088 172.051 -92.39 172.053 -252.577 53.7281 -92.39 53.7293 101.648 GPRESSURE: 3542000 83.6552 148.729 19.6528 249.472 -204.447 22.931 -141.805 48.442 118.85 PRESSAVG: 3542000 26.0154 -5.46199 32.221 -5.46199 -11.7471 32.5374 32.221 32.5375 1.32525 GPRESSAVG: 3542000 26.457 -5.64974 32.4605 -5.39878 -11.7791 31.8491 31.5422 32.8124 1.14875 TIMING: 3542000 CPU: 9716.5, 0.00259046/step Wall: 9716.5, 0.00259046/step, 1.04914 hours remaining, 210.234375 MB of memory in use. ENERGY: 3542000 617.7621 1782.1509 1727.7863 113.1799 -212879.7547 18349.4838 0.0000 0.0000 34460.2095 -155829.1822 298.8568 -190289.3916 -155731.6797 299.2610 -34.3733 -0.6471 561087.6548 5.1979 5.2755 PRESSURE: 3543000 69.5129 -14.2591 -17.6907 -14.2596 165.216 -10.5866 -17.6923 -10.5875 -6.60028 GPRESSURE: 3543000 100.79 -61.1895 -27.9163 37.1985 191.863 -45.3141 -60.0156 -43.2916 23.4063 PRESSAVG: 3543000 21.0894 19.1807 -16.007 19.1808 -0.540923 11.6206 -16.007 11.6206 -8.39657 GPRESSAVG: 3543000 21.0837 19.0485 -16.2227 19.8494 -0.529753 12.0394 -16.0426 11.7458 -8.31163 TIMING: 3543000 CPU: 9719.08, 0.00257951/step Wall: 9719.08, 0.00257951/step, 1.04399 hours remaining, 210.234375 MB of memory in use. ENERGY: 3543000 566.6297 1718.0356 1744.4842 94.4664 -212592.2147 18322.7211 0.0000 0.0000 34380.9401 -155764.9377 298.1693 -190145.8777 -155671.8999 298.2703 76.0428 105.3532 561456.5314 4.0506 4.0808 PRESSURE: 3544000 -154.071 85.0486 -74.4646 85.0486 -99.2747 -129.398 -74.464 -129.397 146.28 GPRESSURE: 3544000 -169.964 125.02 -94.2963 58.4252 -58.7031 -148.578 -89.4554 -143.241 223.218 PRESSAVG: 3544000 -3.74226 22.8981 4.59517 22.8981 33.6153 13.705 4.59514 13.705 -23.5648 GPRESSAVG: 3544000 -3.75083 23.3476 4.43953 22.1817 33.5488 13.5789 4.94884 13.6235 -23.5999 TIMING: 3544000 CPU: 9721.67, 0.00259035/step Wall: 9721.67, 0.00259035/step, 1.04765 hours remaining, 210.234375 MB of memory in use. ENERGY: 3544000 577.6826 1814.8000 1727.0829 101.3405 -212618.9904 18190.1024 0.0000 0.0000 34337.9058 -155870.0762 297.7961 -190207.9820 -155771.2726 298.2791 -35.6887 -1.8163 560466.9300 2.1027 2.0660 LDB: ============= START OF LOAD BALANCING ============== 9725.7 LDB: ============== END OF LOAD BALANCING =============== 9725.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9725.71 LDB: ============= START OF LOAD BALANCING ============== 9725.97 LDB: Largest compute 5798 load 0.018299 is 15.4% of average load 0.119143 LDB: Average compute 0.001338 is 1.1% of average load 0.119143 LDB: TIME 9725.97 LOAD: AVG 0.119143 MAX 0.163522 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.77 MB LDB: TIME 9725.97 LOAD: AVG 0.119143 MAX 0.163522 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.973 MB LDB: TIME 9725.97 LOAD: AVG 0.119143 MAX 0.163522 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.973 MB LDB: ============== END OF LOAD BALANCING =============== 9725.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9725.98 PRESSURE: 3545000 -451.771 75.1592 -74.1512 75.1585 -188.727 -63.8974 -74.1518 -63.8971 25.9476 GPRESSURE: 3545000 -397.743 197.382 -33.5581 4.88669 -154.46 -8.86808 -12.822 -31.2332 36.8878 PRESSAVG: 3545000 -10.5827 0.96467 -26.7111 0.964704 -22.412 -2.52202 -26.7111 -2.52197 31.3923 GPRESSAVG: 3545000 -10.546 0.681867 -26.1711 1.33084 -22.3528 -2.54128 -26.6601 -2.52405 31.173 TIMING: 3545000 CPU: 9724.28, 0.00260353/step Wall: 9724.28, 0.00260353/step, 1.05226 hours remaining, 210.851562 MB of memory in use. ENERGY: 3545000 579.6837 1777.4193 1721.9642 90.4492 -212457.8170 18020.2034 0.0000 0.0000 34645.1887 -155622.9085 300.4610 -190268.0972 -155533.7272 298.6377 -204.8501 -171.7717 562403.4483 -0.5342 -0.5753 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 -84.9702 -40.76 35.4095 -40.7596 -122.818 87.3764 35.4095 87.3771 -41.7436 GPRESSURE: 3546000 -36.6556 -18.9453 7.34331 -0.703966 -76.4295 62.8737 88.5722 11.8997 -42.714 PRESSAVG: 3546000 -4.81361 9.45463 -11.7519 9.45465 -38.9078 16.0258 -11.7519 16.0258 53.3761 GPRESSAVG: 3546000 -4.72126 9.36973 -11.541 9.56512 -39.0534 16.0201 -11.8892 16.247 53.3544 TIMING: 3546000 CPU: 9726.94, 0.00265997/step Wall: 9726.94, 0.00265997/step, 1.07433 hours remaining, 210.851562 MB of memory in use. ENERGY: 3546000 590.3349 1770.6801 1732.3130 105.6275 -212311.4656 18227.6916 0.0000 0.0000 34615.4949 -155269.3236 300.2035 -189884.8185 -155169.8472 298.6741 -83.1772 -51.9330 564504.9955 3.2182 3.1933 PRESSURE: 3547000 106.086 -131.938 -31.7162 -131.937 -46.5834 12.7743 -31.7166 12.7757 -57.0786 GPRESSURE: 3547000 157.053 -201.612 17.5759 -37.0332 -8.10477 77.3004 10.413 60.8884 -29.8588 PRESSAVG: 3547000 -23.666 -20.436 -12.6727 -20.436 -6.74254 -19.496 -12.6726 -19.496 36.4595 GPRESSAVG: 3547000 -24.0901 -20.2526 -12.2996 -20.8128 -6.60782 -19.2114 -13.0005 -19.3088 36.4906 TIMING: 3547000 CPU: 9729.52, 0.00258129/step Wall: 9729.52, 0.00258129/step, 1.04184 hours remaining, 210.851562 MB of memory in use. ENERGY: 3547000 603.2170 1715.9499 1735.3914 94.7792 -212011.8286 18249.3347 0.0000 0.0000 34428.8891 -155184.2672 298.5852 -189613.1563 -155090.1306 298.9538 0.8081 39.6966 562474.2844 2.0170 1.9309 PRESSURE: 3548000 -290.288 219.564 -114.423 219.563 -218.942 -86.8387 -114.423 -86.8389 0.822201 GPRESSURE: 3548000 -203.991 173.69 -77.0377 246.199 -230.749 -114.141 -85.7495 -118.177 8.02393 PRESSAVG: 3548000 1.85092 -19.3619 6.1532 -19.362 8.81292 -21.5039 6.15322 -21.504 3.32883 GPRESSAVG: 3548000 1.76725 -19.1781 5.78279 -19.2114 8.6033 -21.2159 6.56171 -21.913 3.52594 TIMING: 3548000 CPU: 9732.11, 0.00259341/step Wall: 9732.11, 0.00259341/step, 1.04601 hours remaining, 210.851562 MB of memory in use. ENERGY: 3548000 616.1724 1743.7393 1717.7482 101.5309 -211942.8168 18093.8548 0.0000 0.0000 34689.1059 -154980.6654 300.8419 -189669.7713 -154888.3390 300.0556 -169.4692 -142.2386 563591.5193 4.6642 4.6322 LDB: ============= START OF LOAD BALANCING ============== 9736.15 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9736.15 LDB: =============== DONE WITH MIGRATION ================ 9736.15 LDB: ============= START OF LOAD BALANCING ============== 9736.41 LDB: Largest compute 5843 load 0.018048 is 15.1% of average load 0.119136 LDB: Average compute 0.001332 is 1.1% of average load 0.119136 LDB: TIME 9736.41 LOAD: AVG 0.119136 MAX 0.162718 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.324 MB LDB: TIME 9736.41 LOAD: AVG 0.119136 MAX 0.162718 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.324 MB LDB: TIME 9736.41 LOAD: AVG 0.119136 MAX 0.162718 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.324 MB LDB: ============== END OF LOAD BALANCING =============== 9736.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9736.42 PRESSURE: 3549000 227.431 219.257 69.4112 219.257 62.2348 -77.3249 69.4107 -77.3252 17.8658 GPRESSURE: 3549000 268.813 267.46 70.6268 171.333 80.7657 -58.1193 158.182 -106.286 48.1845 PRESSAVG: 3549000 29.8994 -0.475962 25.0829 -0.475937 -39.2615 19.8485 25.0829 19.8485 29.208 GPRESSAVG: 3549000 29.8054 -0.658158 25.0317 -0.82403 -39.2977 19.8232 25.0768 20.1895 29.2685 TIMING: 3549000 CPU: 9734.71, 0.00259688/step Wall: 9734.71, 0.00259688/step, 1.04669 hours remaining, 209.386719 MB of memory in use. ENERGY: 3549000 592.7976 1790.1431 1715.5194 95.9405 -212523.4357 18348.4553 0.0000 0.0000 34447.4619 -155533.1179 298.7463 -189980.5798 -155442.3656 299.6487 102.5106 132.5878 560900.7211 6.6153 6.5921 PRESSURE: 3550000 -21.9458 -39.4493 -156.963 -39.4487 45.1846 105.298 -156.962 105.299 -151.417 GPRESSURE: 3550000 33.7254 -46.5324 -98.6522 -56.41 75.9981 49.2376 -147.438 116.233 -146.901 PRESSAVG: 3550000 -4.3745 0.159209 5.7136 0.159245 1.72421 -16.9019 5.71361 -16.9019 -16.2964 GPRESSAVG: 3550000 -4.28273 0.406382 5.46464 0.678628 2.06039 -16.9199 5.90919 -16.8013 -16.7405 TIMING: 3550000 CPU: 9737.29, 0.00257624/step Wall: 9737.29, 0.00257624/step, 1.03765 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: 3550000 564.6332 1780.4919 1742.5307 92.6305 -212119.9542 18124.3759 0.0000 0.0000 34637.8501 -155177.4420 300.3974 -189815.2921 -155083.9357 298.6172 -42.7260 -12.3925 561948.4380 -6.3156 -6.3210 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3550000 WRITING VELOCITIES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3550000 WRITING COORDINATES TO RESTART FILE AT STEP 3550000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3551000 -59.9821 -173.697 -87.1921 -173.697 -141.825 21.3988 -87.1928 21.3996 -18.001 GPRESSURE: 3551000 -13.5097 -175.82 -106.974 -193.515 -118.063 -67.1275 -26.1531 44.5299 4.88929 PRESSAVG: 3551000 8.43204 7.75537 15.2807 7.75539 2.18005 -0.437844 15.2807 -0.437812 -15.9789 GPRESSAVG: 3551000 8.54148 7.13512 15.356 7.99003 1.97288 -0.247363 15.045 -0.162765 -15.7931 TIMING: 3551000 CPU: 9748.34, 0.0110544/step Wall: 9748.34, 0.0110544/step, 4.44939 hours remaining, 209.589844 MB of memory in use. ENERGY: 3551000 597.4993 1819.4086 1766.3402 103.2874 -212087.0140 18107.7865 0.0000 0.0000 34399.8968 -155292.7952 298.3337 -189692.6920 -155195.5729 299.0443 -73.2694 -42.2279 560991.2488 -1.7889 -1.7596 PRESSURE: 3552000 161.975 212.329 129.086 212.329 126.664 65.4082 129.086 65.4096 -94.7446 GPRESSURE: 3552000 140.755 198.596 194.973 130.596 149.521 120.584 23.9046 -40.9829 -0.706592 PRESSAVG: 3552000 25.9015 -26.1824 -24.9216 -26.1825 -24.4363 -2.72599 -24.9216 -2.726 1.13434 GPRESSAVG: 3552000 25.6983 -26.367 -24.8397 -26.4038 -24.6226 -2.77785 -25.0483 -3.12248 1.32583 TIMING: 3552000 CPU: 9750.9, 0.0025625/step Wall: 9750.9, 0.0025625/step, 1.03069 hours remaining, 209.589844 MB of memory in use. ENERGY: 3552000 589.1879 1707.5196 1715.9547 100.5653 -212472.4309 18162.3161 0.0000 0.0000 34526.2900 -155670.5973 299.4299 -190196.8873 -155580.9559 299.0655 64.6313 96.5233 560760.9945 0.8665 0.8005 LDB: ============= START OF LOAD BALANCING ============== 9754.93 LDB: ============== END OF LOAD BALANCING =============== 9754.93 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9754.93 LDB: ============= START OF LOAD BALANCING ============== 9755.19 LDB: Largest compute 5785 load 0.018388 is 15.4% of average load 0.119139 LDB: Average compute 0.001333 is 1.1% of average load 0.119139 LDB: TIME 9755.19 LOAD: AVG 0.119139 MAX 0.166237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.902 MB LDB: TIME 9755.19 LOAD: AVG 0.119139 MAX 0.166237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 9755.19 LOAD: AVG 0.119139 MAX 0.166237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: ============== END OF LOAD BALANCING =============== 9755.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9755.2 PRESSURE: 3553000 59.2463 -99.8532 31.7024 -99.8538 2.13507 -87.1209 31.7028 -87.1209 88.1376 GPRESSURE: 3553000 77.4097 -61.3353 35.1805 -122.751 94.667 -105.276 46.0579 -42.6204 95.8637 PRESSAVG: 3553000 20.1591 -3.34945 -17.7095 -3.34949 13.1242 9.8901 -17.7095 9.89013 -22.6465 GPRESSAVG: 3553000 20.082 -3.56487 -17.5388 -3.24346 13.4219 9.83561 -17.7718 10.1066 -22.9173 TIMING: 3553000 CPU: 9753.49, 0.00259206/step Wall: 9753.49, 0.00259206/step, 1.04186 hours remaining, 208.363281 MB of memory in use. ENERGY: 3553000 607.3513 1765.8793 1741.4190 101.2368 -212470.7615 18268.7729 0.0000 0.0000 34658.0385 -155328.0637 300.5725 -189986.1022 -155236.0209 299.1784 49.8397 89.3134 559864.9868 3.5456 3.5289 PRESSURE: 3554000 -271.246 -126.316 -58.071 -126.315 39.7481 -48.2092 -58.0708 -48.2101 193.665 GPRESSURE: 3554000 -227.318 -164.45 -129.845 -131.022 91.0817 -83.9952 7.61309 4.03634 185.035 PRESSAVG: 3554000 34.4267 17.6086 10.2026 17.6086 33.0293 -1.28723 10.2026 -1.28719 -43.8456 GPRESSAVG: 3554000 34.3875 18.1298 9.98326 17.4352 32.6547 -0.92775 10.2648 -1.94454 -43.5897 TIMING: 3554000 CPU: 9756.07, 0.00258029/step Wall: 9756.07, 0.00258029/step, 1.03642 hours remaining, 208.363281 MB of memory in use. ENERGY: 3554000 585.9061 1856.4807 1726.5606 103.8942 -212218.2745 18141.6392 0.0000 0.0000 34617.6219 -155186.1717 300.2220 -189803.7936 -155094.2737 299.8331 -12.6112 16.2660 561820.2785 7.8701 7.8175 PRESSURE: 3555000 -131.752 -77.6822 -100.446 -77.682 -145.888 97.9156 -100.446 97.9175 -333.294 GPRESSURE: 3555000 -75.2013 -76.2702 -15.9897 -110.679 -150.172 103.607 -195.685 86.8599 -275.09 PRESSAVG: 3555000 -18.1838 5.21015 8.49376 5.21017 10.5926 12.6044 8.49377 12.6045 -5.78539 GPRESSAVG: 3555000 -18.5072 5.21255 8.55677 4.84094 11.118 12.5729 8.24171 12.8692 -5.91829 TIMING: 3555000 CPU: 9758.66, 0.00258664/step Wall: 9758.66, 0.00258664/step, 1.03825 hours remaining, 208.363281 MB of memory in use. ENERGY: 3555000 609.3993 1755.6537 1708.4884 107.1023 -212074.9036 17944.5749 0.0000 0.0000 34526.0854 -155423.5996 299.4281 -189949.6850 -155323.0936 299.5113 -203.6445 -166.8210 562958.8724 -4.4588 -4.4358 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3555000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3555000 WRITING COORDINATES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3555000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3556000 -82.3682 76.5737 70.4102 76.5744 -218.585 94.5197 70.4095 94.5201 18.0389 GPRESSURE: 3556000 -35.1038 110.252 -4.6857 140.412 -183.223 87.9168 112.451 51.0347 33.1609 PRESSAVG: 3556000 -35.9088 -12.1135 -7.10503 -12.1135 12.6216 -21.6226 -7.105 -21.6226 11.8911 GPRESSAVG: 3556000 -35.7977 -12.4776 -7.48971 -11.6183 12.4869 -21.8581 -6.70802 -21.576 11.9448 TIMING: 3556000 CPU: 9761.67, 0.00301202/step Wall: 9761.67, 0.00301202/step, 1.20815 hours remaining, 208.492188 MB of memory in use. ENERGY: 3556000 585.0217 1808.2183 1706.8846 95.8777 -212494.5424 18203.7640 0.0000 0.0000 34744.5146 -155350.2616 301.3224 -190094.7761 -155250.6779 299.4518 -94.3046 -61.7220 562173.5802 -3.7987 -3.7887 LDB: ============= START OF LOAD BALANCING ============== 9765.7 LDB: ============== END OF LOAD BALANCING =============== 9765.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9765.7 LDB: ============= START OF LOAD BALANCING ============== 9765.96 LDB: Largest compute 5785 load 0.017758 is 14.9% of average load 0.119226 LDB: Average compute 0.001336 is 1.1% of average load 0.119226 LDB: TIME 9765.96 LOAD: AVG 0.119226 MAX 0.164669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 9765.96 LOAD: AVG 0.119226 MAX 0.164669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: TIME 9765.96 LOAD: AVG 0.119226 MAX 0.164669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: ============== END OF LOAD BALANCING =============== 9765.97 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9765.97 PRESSURE: 3557000 -180.79 30.7463 0.212858 30.7463 -66.7152 -92.2826 0.212399 -92.2827 87.638 GPRESSURE: 3557000 -144.031 27.2506 46.7325 -20.6951 -48.5114 -102.402 -128.242 -50.32 130.832 PRESSAVG: 3557000 -19.9291 22.864 14.683 22.864 -15.5472 -1.91627 14.6829 -1.91626 34.5966 GPRESSAVG: 3557000 -20.0159 23.2894 15.4162 22.7168 -15.6182 -1.73373 14.3727 -1.94601 34.4268 TIMING: 3557000 CPU: 9764.26, 0.00259144/step Wall: 9764.26, 0.00259144/step, 1.03874 hours remaining, 208.621094 MB of memory in use. ENERGY: 3557000 586.9035 1766.9113 1723.4415 95.3048 -211697.3593 17965.8011 0.0000 0.0000 34591.1190 -154967.8780 299.9921 -189558.9970 -154875.2923 299.8621 -53.2892 -20.5704 562915.2371 -0.2932 -0.4024 PRESSURE: 3558000 59.3777 -79.0789 -201.932 -79.08 42.8612 34.438 -201.932 34.4388 122.097 GPRESSURE: 3558000 108.136 -52.9189 -285.663 -57.2595 92.1964 20.1179 -142.479 6.04897 123.927 PRESSAVG: 3558000 -8.32634 9.96735 14.2646 9.96731 -42.725 -7.45227 14.2645 -7.45226 29.912 GPRESSAVG: 3558000 -8.45472 10.1775 14.0212 9.85591 -42.7729 -7.68436 14.232 -7.29444 30.3462 TIMING: 3558000 CPU: 9766.84, 0.00257808/step Wall: 9766.84, 0.00257808/step, 1.03266 hours remaining, 208.824219 MB of memory in use. ENERGY: 3558000 613.6455 1766.9447 1720.9850 104.7173 -212506.0655 18471.9396 0.0000 0.0000 34703.0089 -155124.8244 300.9625 -189827.8334 -155039.3745 299.3941 74.7788 108.0866 561887.5443 -7.0464 -6.9605 PRESSURE: 3559000 -7.007 103.776 -80.8294 103.776 -28.7444 -195.214 -80.8291 -195.214 66.4647 GPRESSURE: 3559000 -9.17468 44.5569 -89.5384 175.667 28.0956 -166.929 -117.192 -202.576 107.899 PRESSAVG: 3559000 -23.1481 11.8516 -10.6195 11.8516 -2.25692 -27.6567 -10.6195 -27.6567 23.9567 GPRESSAVG: 3559000 -23.1059 11.8078 -10.6039 11.7006 -2.35911 -27.8238 -10.8645 -27.3988 23.8247 TIMING: 3559000 CPU: 9769.43, 0.00258249/step Wall: 9769.43, 0.00258249/step, 1.03371 hours remaining, 208.824219 MB of memory in use. ENERGY: 3559000 578.7250 1810.2092 1720.8850 106.2604 -212051.9235 18152.7330 0.0000 0.0000 34511.8068 -155171.3042 299.3043 -189683.1110 -155075.0834 300.2083 10.2378 42.2733 560897.3039 -0.4828 -0.5467 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 PRESSURE: 3560000 46.194 -12.4777 -41.4308 -12.4771 -218.27 29.0903 -41.4314 29.0904 7.68585 GPRESSURE: 3560000 75.9265 22.9535 21.0372 24.5485 -184.537 21.6943 -122.46 85.1023 41.689 PRESSAVG: 3560000 14.9381 6.02722 -28.5158 6.0272 -24.7253 -10.5296 -28.5158 -10.5296 38.8472 GPRESSAVG: 3560000 14.8801 5.99558 -28.1613 6.38847 -24.5984 -10.2017 -28.0236 -10.3037 38.8722 TIMING: 3560000 CPU: 9772.04, 0.00261722/step Wall: 9772.04, 0.00261722/step, 1.04689 hours remaining, 208.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3560000 615.9176 1737.9154 1729.3769 116.6104 -212439.8739 18257.7029 0.0000 0.0000 34785.3417 -155197.0090 301.6765 -189982.3507 -155100.6755 300.1284 -54.7969 -22.3070 561148.9970 9.6867 9.7180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3560000 LDB: ============= START OF LOAD BALANCING ============== 9776.07 LDB: ============== END OF LOAD BALANCING =============== 9776.07 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9776.08 LDB: ============= START OF LOAD BALANCING ============== 9776.33 LDB: Largest compute 5832 load 0.018089 is 15.2% of average load 0.119184 LDB: Average compute 0.001330 is 1.1% of average load 0.119184 LDB: TIME 9776.34 LOAD: AVG 0.119184 MAX 0.167945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.715 MB LDB: TIME 9776.34 LOAD: AVG 0.119184 MAX 0.167945 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: TIME 9776.34 LOAD: AVG 0.119184 MAX 0.167945 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: ============== END OF LOAD BALANCING =============== 9776.34 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9776.34 PRESSURE: 3561000 -4.90521 -57.2549 57.1464 -57.2538 -159.971 -24.93 57.1452 -24.9288 75.56 GPRESSURE: 3561000 6.38142 -14.9981 -12.6446 -45.3574 -123.653 11.9004 57.7394 -25.5787 139.707 PRESSAVG: 3561000 11.3509 -7.92971 4.58542 -7.92966 -4.69706 0.201821 4.58545 0.201783 -1.64309 GPRESSAVG: 3561000 11.6819 -7.59645 4.06669 -8.15043 -4.7806 0.700816 4.59594 -0.253134 -1.80966 TIMING: 3561000 CPU: 9774.63, 0.00258435/step Wall: 9774.63, 0.00258435/step, 1.03302 hours remaining, 211.765625 MB of memory in use. ENERGY: 3561000 578.8505 1746.9980 1729.6749 106.7164 -212034.1831 18299.8597 0.0000 0.0000 34334.7416 -155237.3420 297.7687 -189572.0837 -155139.9119 299.5497 -29.7722 7.4785 563027.7077 1.6702 1.6972 PRESSURE: 3562000 204.827 9.9453 136.846 9.94418 -170.575 -73.7438 136.847 -73.7438 -207.577 GPRESSURE: 3562000 233.556 -120.763 135.795 72.4965 -98.7363 -111.938 134.766 -2.12079 -212.615 PRESSAVG: 3562000 13.3313 4.21612 -8.79567 4.21614 0.483883 14.7828 -8.79565 14.7828 -15.2808 GPRESSAVG: 3562000 13.0325 3.72729 -8.64681 4.48982 0.596242 14.0829 -8.96308 15.0849 -15.1972 TIMING: 3562000 CPU: 9777.2, 0.00257544/step Wall: 9777.2, 0.00257544/step, 1.02874 hours remaining, 211.968750 MB of memory in use. ENERGY: 3562000 576.4736 1831.4877 1730.3836 116.2751 -212108.8234 18215.8691 0.0000 0.0000 34640.2893 -154998.0450 300.4186 -189638.3343 -154904.0732 300.0959 -57.7753 -25.9318 563045.6142 -0.4885 -0.5228 PRESSURE: 3563000 192.704 -48.3718 83.5095 -48.3708 49.7556 119.889 83.5106 119.888 303.359 GPRESSURE: 3563000 233.054 -50.8594 -22.1875 47.636 69.0684 60.0115 121.87 65.0445 347.53 PRESSAVG: 3563000 -0.349188 -4.66522 -17.4287 -4.66522 30.5908 3.6167 -17.4286 3.61672 -19.383 GPRESSAVG: 3563000 -0.361926 -4.7797 -16.899 -4.79128 30.5791 4.13641 -18.2006 3.13284 -19.6185 TIMING: 3563000 CPU: 9779.78, 0.00257892/step Wall: 9779.78, 0.00257892/step, 1.02942 hours remaining, 211.968750 MB of memory in use. ENERGY: 3563000 571.8251 1734.5087 1705.4678 95.7313 -212560.1473 18662.2423 0.0000 0.0000 34621.5615 -155168.8106 300.2561 -189790.3720 -155070.6098 300.3254 181.9393 216.5508 562717.5712 3.6195 3.5329 PRESSURE: 3564000 172.676 41.7371 13.3526 41.7382 -61.2033 -60.982 13.3546 -60.9812 -70.2671 GPRESSURE: 3564000 205.797 4.71891 -30.8138 8.9827 -9.61842 -90.1084 77.1619 -57.797 -61.5151 PRESSAVG: 3564000 3.98877 -1.13386 19.3795 -1.13387 13.4989 20.0998 19.3795 20.0998 -19.7358 GPRESSAVG: 3564000 3.65826 -1.04224 18.943 -0.995025 13.5602 20.0822 19.8846 20.3654 -19.6461 TIMING: 3564000 CPU: 9782.36, 0.0025771/step Wall: 9782.36, 0.0025771/step, 1.02798 hours remaining, 211.968750 MB of memory in use. ENERGY: 3564000 607.9972 1792.5059 1740.2443 100.1770 -212130.1938 18105.8738 0.0000 0.0000 34281.8318 -155501.5638 297.3098 -189783.3957 -155414.4710 299.2591 13.7353 44.8877 561576.1019 -0.7494 -0.8092 LDB: ============= START OF LOAD BALANCING ============== 9786.39 LDB: ============== END OF LOAD BALANCING =============== 9786.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9786.39 LDB: ============= START OF LOAD BALANCING ============== 9786.65 LDB: Largest compute 5785 load 0.019140 is 16.1% of average load 0.119185 LDB: Average compute 0.001337 is 1.1% of average load 0.119185 LDB: TIME 9786.65 LOAD: AVG 0.119185 MAX 0.16687 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 9786.65 LOAD: AVG 0.119185 MAX 0.16687 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: TIME 9786.65 LOAD: AVG 0.119185 MAX 0.16687 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9786.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9786.66 PRESSURE: 3565000 135.488 84.2933 7.82852 84.2942 -64.6908 2.53366 7.82861 2.53399 63.5667 GPRESSURE: 3565000 198.095 92.4055 -20.7149 27.9915 -66.7725 74.4501 33.8888 70.0934 103.438 PRESSAVG: 3565000 40.6661 17.9276 -8.42707 17.9276 -36.5131 -30.3435 -8.42708 -30.3435 -15.9277 GPRESSAVG: 3565000 40.6628 17.6847 -8.21671 17.968 -36.6677 -30.4302 -8.45033 -30.3915 -16.1278 TIMING: 3565000 CPU: 9784.94, 0.00258639/step Wall: 9784.94, 0.00258639/step, 1.03097 hours remaining, 208.988281 MB of memory in use. ENERGY: 3565000 627.7673 1829.3444 1722.2236 112.8758 -212166.7756 18321.5842 0.0000 0.0000 34613.1569 -154939.8234 300.1832 -189552.9803 -154851.4196 299.9185 44.7881 78.2537 561934.8650 -3.9249 -4.0442 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 -16.4433 22.9258 129.164 22.9247 270.604 39.9223 129.164 39.9234 -10.8146 GPRESSURE: 3566000 22.9201 -37.6791 124.18 101.716 301.636 89.803 135.918 63.1677 17.2769 PRESSAVG: 3566000 -6.9727 -3.44945 1.08656 -3.44949 14.3642 16.6649 1.08653 16.6649 -13.3578 GPRESSAVG: 3566000 -6.72799 -3.56725 1.07743 -3.46966 14.463 16.4081 0.768576 17.0939 -13.7694 TIMING: 3566000 CPU: 9787.55, 0.00260517/step Wall: 9787.55, 0.00260517/step, 1.03773 hours remaining, 209.113281 MB of memory in use. ENERGY: 3566000 619.4470 1766.9122 1723.0418 119.3367 -212480.7274 18566.3963 0.0000 0.0000 34642.9271 -155042.6664 300.4414 -189685.5935 -154944.7352 300.0007 81.1154 113.9444 562282.6372 -1.9888 -2.0115 PRESSURE: 3567000 -53.5451 31.9199 -20.5382 31.9213 -21.5217 86.1112 -20.5375 86.1125 -361.498 GPRESSURE: 3567000 -11.6322 -4.32214 -6.25273 56.9015 -29.8786 88.5568 1.23029 100.185 -286.515 PRESSAVG: 3567000 35.1419 30.3322 16.953 30.3322 -16.4321 -9.02823 16.953 -9.02825 -38.2636 GPRESSAVG: 3567000 34.9638 30.3284 16.7857 29.9574 -16.7186 -8.2479 17.2637 -9.61159 -37.845 TIMING: 3567000 CPU: 9790.12, 0.00256667/step Wall: 9790.12, 0.00256667/step, 1.02168 hours remaining, 209.113281 MB of memory in use. ENERGY: 3567000 632.9502 1806.3471 1740.8463 99.8163 -212167.9918 18164.2739 0.0000 0.0000 34438.5811 -155285.1769 298.6692 -189723.7581 -155189.9596 299.7576 -145.5217 -109.3420 562232.4711 -6.5179 -6.5333 PRESSURE: 3568000 -174.601 -28.4502 -102.766 -28.4498 -163.638 24.7343 -102.767 24.7347 -231.802 GPRESSURE: 3568000 -130.496 -17.6991 -227.548 -69.0605 -94.523 -1.53124 -2.90413 44.4538 -232.306 PRESSAVG: 3568000 15.2591 19.3472 -35.611 19.3472 0.49443 -3.93256 -35.611 -3.93253 -9.42768 GPRESSAVG: 3568000 14.8481 19.4268 -35.7867 19.4226 0.348534 -4.39045 -35.3786 -3.64389 -9.15646 TIMING: 3568000 CPU: 9792.68, 0.00256527/step Wall: 9792.68, 0.00256527/step, 1.02041 hours remaining, 209.113281 MB of memory in use. ENERGY: 3568000 607.3350 1787.4301 1744.3136 97.6852 -212252.2526 17870.0941 0.0000 0.0000 34530.2947 -155615.0998 299.4646 -190145.3945 -155532.0511 299.3549 -190.0134 -152.4419 559903.1703 2.1086 2.0134 LDB: ============= START OF LOAD BALANCING ============== 9796.71 LDB: ============== END OF LOAD BALANCING =============== 9796.71 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9796.71 LDB: ============= START OF LOAD BALANCING ============== 9796.97 LDB: Largest compute 5785 load 0.018008 is 15.1% of average load 0.119180 LDB: Average compute 0.001336 is 1.1% of average load 0.119180 LDB: TIME 9796.97 LOAD: AVG 0.11918 MAX 0.165559 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.559 MB LDB: TIME 9796.98 LOAD: AVG 0.11918 MAX 0.165559 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.633 MB LDB: TIME 9796.98 LOAD: AVG 0.11918 MAX 0.165559 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.633 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9796.98 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9796.98 PRESSURE: 3569000 -188.969 45.1971 61.0656 45.197 -170.968 -132.17 61.0672 -132.17 -90.6787 GPRESSURE: 3569000 -157.766 116.941 32.1087 21.9083 -157.758 -75.8769 63.1234 -83.0097 -36.98 PRESSAVG: 3569000 -4.35698 30.5732 -4.06851 30.5732 -0.305453 6.33883 -4.0685 6.33877 2.92862 GPRESSAVG: 3569000 -3.94608 30.8193 -4.00933 30.0585 -0.174658 6.22023 -4.30957 6.58304 2.48447 TIMING: 3569000 CPU: 9795.28, 0.00259476/step Wall: 9795.28, 0.00259476/step, 1.03142 hours remaining, 211.503906 MB of memory in use. ENERGY: 3569000 609.1669 1767.4549 1725.4365 100.9766 -212184.3044 18173.3625 0.0000 0.0000 34460.0352 -155347.8719 298.8553 -189807.9071 -155253.2196 298.8117 -150.2054 -117.5015 564101.9500 -0.5779 -0.5454 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3570000 WRITING COORDINATES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3570000 -268.742 -120.654 162.698 -120.654 15.1699 77.9547 162.698 77.9549 54.2276 GPRESSURE: 3570000 -309.866 -57.0772 204.664 -196.792 53.2862 31.6853 134.423 81.2122 157.219 PRESSAVG: 3570000 22.6488 -3.00802 30.2989 -3.00799 -6.07765 -0.719854 30.299 -0.719864 -16.4403 GPRESSAVG: 3570000 22.4921 -3.52848 30.5511 -2.55808 -6.17374 -0.751016 30.767 -0.955672 -16.0126 TIMING: 3570000 CPU: 9797.95, 0.00266935/step Wall: 9797.95, 0.00266935/step, 1.06033 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: 3570000 628.6575 1813.7900 1754.4084 95.4158 -212074.1793 18171.3914 0.0000 0.0000 34101.9204 -155508.5958 295.7495 -189610.5162 -155423.3318 298.2855 -66.4482 -33.1206 562978.3748 0.0436 0.1019 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3570000 WRITING VELOCITIES TO RESTART FILE AT STEP 3570000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3571000 95.8484 80.0925 -10.9078 80.0929 8.17317 57.1399 -10.9067 57.1405 -135.316 GPRESSURE: 3571000 172.33 116.054 -90.2479 173.191 -11.5609 -37.2188 17.4465 40.3214 -95.5131 PRESSAVG: 3571000 24.0279 7.14535 -8.5811 7.14534 -26.381 -9.73178 -8.58113 -9.73178 5.69706 GPRESSAVG: 3571000 24.4857 7.27217 -8.74421 7.12085 -26.4379 -9.3578 -9.10751 -9.55904 5.34378 TIMING: 3571000 CPU: 9800.53, 0.00258688/step Wall: 9800.53, 0.00258688/step, 1.02685 hours remaining, 211.703125 MB of memory in use. ENERGY: 3571000 628.6789 1781.9248 1744.4656 95.2553 -212574.0844 18421.6290 0.0000 0.0000 34515.1646 -155386.9663 299.3334 -189902.1309 -155291.7576 298.8661 -10.4315 21.7520 561854.2634 1.1147 1.1305 PRESSURE: 3572000 27.7263 -41.3023 102.396 -41.3013 31.0018 -85.5886 102.395 -85.5899 41.4077 GPRESSURE: 3572000 102.475 -26.7243 99.4859 -114.042 3.50129 -87.1208 48.3413 -87.6091 91.4134 PRESSAVG: 3572000 11.6936 2.85722 2.5497 2.85724 -21.1081 10.6955 2.54966 10.6955 4.37164 GPRESSAVG: 3572000 11.4301 2.46079 2.38027 3.04512 -21.1018 10.9229 2.95218 10.6973 4.5483 TIMING: 3572000 CPU: 9803.1, 0.00256447/step Wall: 9803.1, 0.00256447/step, 1.01724 hours remaining, 211.703125 MB of memory in use. ENERGY: 3572000 573.6970 1793.9281 1750.3807 94.2259 -212645.5283 18344.0478 0.0000 0.0000 34351.5012 -155737.7476 297.9140 -190089.2488 -155639.6099 298.5315 33.3786 65.7966 562220.2316 -1.6809 -1.7078 LDB: ============= START OF LOAD BALANCING ============== 9807.12 LDB: ============== END OF LOAD BALANCING =============== 9807.12 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9807.13 LDB: ============= START OF LOAD BALANCING ============== 9807.39 LDB: Largest compute 5843 load 0.017838 is 15.0% of average load 0.119144 LDB: Average compute 0.001338 is 1.1% of average load 0.119144 LDB: TIME 9807.39 LOAD: AVG 0.119144 MAX 0.16473 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 9807.39 LOAD: AVG 0.119144 MAX 0.16473 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 9807.39 LOAD: AVG 0.119144 MAX 0.16473 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9807.39 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9807.4 PRESSURE: 3573000 33.9746 11.7753 -70.4969 11.774 -224.352 150.5 -70.4958 150.5 -176.8 GPRESSURE: 3573000 165.878 24.2255 -32.5048 -4.07353 -238.284 85.388 -42.4199 181.698 -191.188 PRESSAVG: 3573000 18.8175 22.129 12.9463 22.129 -15.2245 11.2697 12.9463 11.2697 0.532926 GPRESSAVG: 3573000 18.8228 22.0937 13.2503 22.354 -15.1241 11.1552 12.7319 10.8579 0.397019 TIMING: 3573000 CPU: 9805.69, 0.00259135/step Wall: 9805.69, 0.00259135/step, 1.02718 hours remaining, 209.195312 MB of memory in use. ENERGY: 3573000 613.4601 1818.8589 1737.2365 93.3643 -212599.8578 18275.9433 0.0000 0.0000 34490.8267 -155570.1680 299.1223 -190060.9947 -155472.3463 298.8956 -122.3926 -87.8647 561528.0407 1.3753 1.3652 PRESSURE: 3574000 -121.298 50.7173 -3.44713 50.7182 1.66175 109.469 -3.44631 109.47 -66.4001 GPRESSURE: 3574000 -39.6114 49.5402 0.906725 105.18 38.8649 125.634 65.0855 35.5433 -97.0648 PRESSAVG: 3574000 -14.7352 0.509369 -22.7212 0.509396 6.23659 -2.41929 -22.7213 -2.41927 13.6833 GPRESSAVG: 3574000 -14.7647 0.582684 -22.4716 0.312152 6.31318 -2.63612 -22.7507 -2.21789 13.4752 TIMING: 3574000 CPU: 9808.27, 0.00257768/step Wall: 9808.27, 0.00257768/step, 1.02105 hours remaining, 209.335938 MB of memory in use. ENERGY: 3574000 615.3096 1754.2283 1721.9272 89.8713 -212824.4245 18201.8572 0.0000 0.0000 34510.6710 -155930.5600 299.2944 -190441.2311 -155834.1522 297.6252 -62.0120 -32.6038 561433.9248 1.7282 1.6746 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: 3575000 106.34 -121.673 -39.0905 -121.673 -21.2973 150.424 -39.0916 150.424 82.6952 GPRESSURE: 3575000 158.059 -135.796 -88.6178 -150.977 -2.00931 78.5585 -35.5828 133.154 94.5392 PRESSAVG: 3575000 0.145778 24.5538 3.62774 24.5538 -24.6255 6.93792 3.62772 6.9379 39.5478 GPRESSAVG: 3575000 0.161646 24.4295 3.24763 24.8951 -24.6964 7.13226 3.50018 6.63451 39.7259 TIMING: 3575000 CPU: 9810.89, 0.00262526/step Wall: 9810.89, 0.00262526/step, 1.03916 hours remaining, 209.335938 MB of memory in use. ENERGY: 3575000 571.0446 1752.5582 1723.9077 99.5796 -212797.9723 18408.2721 0.0000 0.0000 34452.2619 -155790.3482 298.7879 -190242.6102 -155696.8240 297.7835 55.9125 83.5297 561644.7335 5.0227 5.0637 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3575000 PRESSURE: 3576000 -24.3308 158.508 102.677 158.506 -45.3937 -142.195 102.677 -142.194 52.2975 GPRESSURE: 3576000 -8.24739 77.019 97.818 170.111 15.1865 -81.1325 86.0595 -174.711 84.384 PRESSAVG: 3576000 1.49351 -12.1076 15.5736 -12.1076 -2.98767 12.507 15.5736 12.5069 -10.3432 GPRESSAVG: 3576000 1.58454 -12.1123 15.5292 -12.3732 -2.91987 12.3996 15.8765 12.3545 -10.587 TIMING: 3576000 CPU: 9813.47, 0.00257641/step Wall: 9813.47, 0.00257641/step, 1.01911 hours remaining, 209.335938 MB of memory in use. ENERGY: 3576000 595.1854 1793.6641 1709.9888 109.8990 -212089.4396 18136.2880 0.0000 0.0000 34493.7894 -155250.6250 299.1480 -189744.4144 -155157.5830 298.5928 -5.8090 30.4410 562446.7128 -3.9458 -3.9741 LDB: ============= START OF LOAD BALANCING ============== 9817.5 LDB: ============== END OF LOAD BALANCING =============== 9817.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9817.5 LDB: ============= START OF LOAD BALANCING ============== 9817.76 LDB: Largest compute 5786 load 0.018225 is 15.3% of average load 0.119137 LDB: Average compute 0.001332 is 1.1% of average load 0.119137 LDB: TIME 9817.76 LOAD: AVG 0.119137 MAX 0.169526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.188 MB LDB: TIME 9817.76 LOAD: AVG 0.119137 MAX 0.169526 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: TIME 9817.76 LOAD: AVG 0.119137 MAX 0.169526 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.188 MB LDB: ============== END OF LOAD BALANCING =============== 9817.76 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9817.77 PRESSURE: 3577000 -270.779 68.9829 -152.346 68.982 164.66 -65.8162 -152.345 -65.8169 -33.3133 GPRESSURE: 3577000 -231.372 110.023 -146.806 120.09 160.393 -53.9075 -166.756 -116.025 34.3874 PRESSAVG: 3577000 17.1802 12.0457 2.86393 12.0457 -22.1098 -18.116 2.86392 -18.116 7.27035 GPRESSAVG: 3577000 17.2431 12.5042 3.22557 12.1399 -22.3997 -18.6843 2.55424 -17.4417 7.44211 TIMING: 3577000 CPU: 9816.06, 0.0025873/step Wall: 9816.06, 0.0025873/step, 1.0227 hours remaining, 207.445312 MB of memory in use. ENERGY: 3577000 597.5370 1768.8311 1740.2525 92.6856 -212667.8265 18397.2403 0.0000 0.0000 34435.0720 -155636.2079 298.6388 -190071.2799 -155543.6653 298.8410 -46.4774 -12.1971 562085.8738 0.7803 0.7618 PRESSURE: 3578000 -42.1613 -174.122 -111.408 -174.121 148.932 31.0109 -111.408 31.0103 48.1649 GPRESSURE: 3578000 5.53409 -216.277 -131.035 -182.701 159.222 183.744 -80.6247 -88.8401 85.7613 PRESSAVG: 3578000 -6.42559 6.03012 -9.4274 6.03013 9.41775 2.74499 -9.42744 2.745 4.27196 GPRESSAVG: 3578000 -6.3546 5.89754 -9.47357 6.23561 9.62729 3.3497 -9.587 2.29759 4.23895 TIMING: 3578000 CPU: 9818.64, 0.00258078/step Wall: 9818.64, 0.00258078/step, 1.01941 hours remaining, 207.648438 MB of memory in use. ENERGY: 3578000 610.8790 1755.8374 1710.7880 96.1272 -212680.9745 18566.6952 0.0000 0.0000 34489.2684 -155451.3794 299.1088 -189940.6477 -155359.9739 299.3682 51.6452 83.5057 562547.4599 2.4214 2.5039 PRESSURE: 3579000 87.2114 170.127 -89.4632 170.127 -18.7689 26.5826 -89.4628 26.5852 63.7126 GPRESSURE: 3579000 145.752 128.984 -100.253 87.1067 -30.6548 -62.3871 -13.1407 88.1762 116.567 PRESSAVG: 3579000 -12.8298 10.8698 -1.04752 10.8699 -13.3488 41.0466 -1.04752 41.0466 22.7585 GPRESSAVG: 3579000 -12.8325 10.923 -1.39984 10.6374 -13.4218 40.9891 -0.815359 40.6929 22.8809 TIMING: 3579000 CPU: 9821.22, 0.00258397/step Wall: 9821.22, 0.00258397/step, 1.01995 hours remaining, 207.648438 MB of memory in use. ENERGY: 3579000 570.6377 1795.5755 1738.3780 106.6075 -212086.7375 18251.3936 0.0000 0.0000 34290.1356 -155334.0096 297.3818 -189624.1452 -155245.8471 299.0983 44.0517 77.2214 562301.8820 -1.1400 -1.1245 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3580000 WRITING COORDINATES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3580000 209.011 104.987 -4.27804 104.987 126.396 72.0141 -4.27844 72.0139 43.5713 GPRESSURE: 3580000 129.825 35.5615 6.68087 100.838 234.999 116.417 -33.9789 40.4818 122.438 PRESSAVG: 3580000 -16.0136 20.5886 -11.3371 20.5886 -17.725 6.8077 -11.3372 6.80773 33.7577 GPRESSAVG: 3580000 -15.8652 20.2039 -11.1735 21.0011 -17.7403 6.57893 -11.4034 7.37128 33.487 TIMING: 3580000 CPU: 9823.81, 0.00259355/step Wall: 9823.81, 0.00259355/step, 1.02301 hours remaining, 207.648438 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: 3580000 594.1902 1782.4458 1737.7232 91.4693 -212194.0148 18273.3919 0.0000 0.0000 34374.6740 -155340.1204 298.1150 -189714.7944 -155247.1907 299.4715 126.3262 162.4204 560932.1729 0.0064 -0.0395 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3580000 WRITING VELOCITIES TO RESTART FILE AT STEP 3580000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9827.85 LDB: ============== END OF LOAD BALANCING =============== 9827.85 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9827.85 LDB: ============= START OF LOAD BALANCING ============== 9828.11 LDB: Largest compute 5786 load 0.019849 is 16.7% of average load 0.119121 LDB: Average compute 0.001335 is 1.1% of average load 0.119121 LDB: TIME 9828.11 LOAD: AVG 0.119121 MAX 0.166011 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 9828.12 LOAD: AVG 0.119121 MAX 0.166011 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.008 MB LDB: TIME 9828.12 LOAD: AVG 0.119121 MAX 0.166011 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.008 MB LDB: ============== END OF LOAD BALANCING =============== 9828.12 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9828.12 PRESSURE: 3581000 129.487 29.4204 43.1722 29.4208 84.1781 78.2508 43.1713 78.2514 17.2416 GPRESSURE: 3581000 141.351 58.1872 -31.7333 33.6644 121.317 32.83 84.1146 33.2236 53.2906 PRESSAVG: 3581000 -13.815 -3.27887 4.6676 -3.27887 -23.8174 0.790518 4.66763 0.790535 44.6427 GPRESSAVG: 3581000 -13.8999 -2.73967 4.93432 -3.79952 -23.5957 1.43994 4.9267 0.408609 44.5383 TIMING: 3581000 CPU: 9826.41, 0.0025929/step Wall: 9826.41, 0.0025929/step, 1.02203 hours remaining, 208.621094 MB of memory in use. ENERGY: 3581000 572.9444 1806.5280 1747.5276 99.8332 -212653.0440 18486.3774 0.0000 0.0000 34504.1167 -155435.7167 299.2376 -189939.8334 -155336.5813 299.2674 76.9688 105.3193 561851.6221 2.3368 2.3476 PRESSURE: 3582000 -53.7031 56.1474 -136.696 56.147 -31.974 215.392 -136.697 215.393 -42.8439 GPRESSURE: 3582000 -24.4434 13.8596 -96.4406 65.1192 12.0164 164.004 -93.0147 243.057 -7.07805 PRESSAVG: 3582000 1.63704 8.135 21.7081 8.13502 6.41931 3.75487 21.7081 3.75482 -4.05911 GPRESSAVG: 3582000 1.53855 8.25959 21.6799 8.19951 6.26702 3.53793 21.6045 3.93859 -4.01027 TIMING: 3582000 CPU: 9828.98, 0.00257514/step Wall: 9828.98, 0.00257514/step, 1.01432 hours remaining, 208.621094 MB of memory in use. ENERGY: 3582000 575.8363 1738.9909 1738.0419 98.1581 -212128.8231 18214.1801 0.0000 0.0000 34459.7960 -155303.8198 298.8532 -189763.6158 -155202.1178 298.9243 -42.8403 -6.5017 562950.7231 1.3324 1.2651 PRESSURE: 3583000 -412.405 183.466 -26.6076 183.465 -384.268 49.324 -26.6078 49.3241 -179.801 GPRESSURE: 3583000 -414.801 150.653 -7.94982 251.287 -281.949 45.1246 1.87956 65.9837 -175.534 PRESSAVG: 3583000 -4.72399 -31.2629 30.8198 -31.2629 38.6621 4.6612 30.8199 4.66116 -19.9027 GPRESSAVG: 3583000 -4.89109 -31.1171 30.9113 -31.3638 38.6964 4.67336 30.5897 5.14333 -19.838 TIMING: 3583000 CPU: 9831.56, 0.00257541/step Wall: 9831.56, 0.00257541/step, 1.01371 hours remaining, 208.621094 MB of memory in use. ENERGY: 3583000 627.8360 1800.3158 1755.1637 103.6586 -211751.8575 17835.9699 0.0000 0.0000 34605.2546 -155023.6590 300.1147 -189628.9136 -154930.7048 299.4732 -325.4913 -290.7612 563818.1759 4.6785 4.6558 PRESSURE: 3584000 -132.806 39.1859 -42.9042 39.1862 -68.3572 42.397 -42.9037 42.3973 40.4494 GPRESSURE: 3584000 -100.138 41.998 -24.4675 27.0372 -33.2662 96.3153 -27.8126 29.2724 68.4033 PRESSAVG: 3584000 3.03112 -0.365875 30.4965 -0.365925 -37.4769 -5.60894 30.4965 -5.60893 21.0377 GPRESSAVG: 3584000 3.02477 -0.915127 30.3363 0.246284 -37.4106 -4.89458 30.0956 -6.36962 21.0385 TIMING: 3584000 CPU: 9834.13, 0.00257475/step Wall: 9834.13, 0.00257475/step, 1.01273 hours remaining, 208.621094 MB of memory in use. ENERGY: 3584000 602.7737 1795.7462 1730.1577 103.7992 -212510.6128 18271.2221 0.0000 0.0000 34540.9931 -155465.9207 299.5574 -190006.9139 -155369.4433 299.6779 -53.5712 -21.6669 562377.6032 -4.4694 -4.4491 LDB: ============= START OF LOAD BALANCING ============== 9838.16 LDB: ============== END OF LOAD BALANCING =============== 9838.16 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9838.17 LDB: ============= START OF LOAD BALANCING ============== 9838.42 LDB: Largest compute 5832 load 0.020228 is 17.0% of average load 0.119049 LDB: Average compute 0.001341 is 1.1% of average load 0.119049 LDB: TIME 9838.43 LOAD: AVG 0.119049 MAX 0.169128 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 9838.43 LOAD: AVG 0.119049 MAX 0.169128 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.152 MB LDB: TIME 9838.43 LOAD: AVG 0.119049 MAX 0.169128 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.152 MB LDB: ============== END OF LOAD BALANCING =============== 9838.43 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9838.43 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3585000 WRITING COORDINATES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3585000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3585000 -7.17595 22.137 -4.02213 22.1371 -174.019 -47.3427 -4.02284 -47.3421 204.83 GPRESSURE: 3585000 45.0157 118.042 28.0259 -12.0353 -151.938 -82.5883 -60.6593 -53.5391 226.995 PRESSAVG: 3585000 -27.8832 1.32289 -29.8591 1.32292 28.4868 -19.1984 -29.8591 -19.1983 -2.5933 GPRESSAVG: 3585000 -27.8103 1.82641 -29.7474 0.922306 28.4817 -19.7665 -29.671 -18.4984 -2.73062 TIMING: 3585000 CPU: 9836.79, 0.0026535/step Wall: 9836.79, 0.0026535/step, 1.04297 hours remaining, 209.449219 MB of memory in use. ENERGY: 3585000 599.1893 1792.9563 1741.9219 104.6368 -212367.6126 18211.2285 0.0000 0.0000 34532.2163 -155385.4634 299.4813 -189917.6797 -155296.5272 299.1908 7.8781 40.0241 561997.9147 -0.6632 -0.6864 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3585000 PRESSURE: 3586000 -219.885 80.005 -67.3869 80.0056 123.514 -175.005 -67.3861 -175.005 -256.466 GPRESSURE: 3586000 -168.699 136.548 -21.7694 75.2814 149.88 -79.1376 -121.408 -246.274 -243.294 PRESSAVG: 3586000 2.95356 14.2591 -8.75392 14.2591 42.781 -8.94943 -8.7539 -8.94942 -40.2526 GPRESSAVG: 3586000 2.98284 14.032 -9.46385 14.513 42.6245 -8.57048 -8.60457 -9.93056 -40.1982 TIMING: 3586000 CPU: 9839.38, 0.00259017/step Wall: 9839.38, 0.00259017/step, 1.01736 hours remaining, 209.449219 MB of memory in use. ENERGY: 3586000 621.3106 1769.4162 1722.7360 98.0182 -212245.9214 18219.8890 0.0000 0.0000 34411.6299 -155402.9216 298.4355 -189814.5514 -155303.0009 298.6467 -117.6126 -87.3711 563043.4992 1.8273 1.8030 PRESSURE: 3587000 93.9929 -85.5935 182.391 -85.5933 77.692 95.8316 182.391 95.8318 -315.559 GPRESSURE: 3587000 142.276 -182.051 166.916 -122.111 67.2699 118.152 206.491 24.6751 -256.711 PRESSAVG: 3587000 -5.73213 6.22937 26.2979 6.22939 21.0751 -17.3373 26.2979 -17.3373 -30.8332 GPRESSAVG: 3587000 -6.00616 6.34463 26.2409 6.19939 21.0402 -17.6618 26.4001 -17.0204 -30.4135 TIMING: 3587000 CPU: 9841.96, 0.00258807/step Wall: 9841.96, 0.00258807/step, 1.01582 hours remaining, 209.449219 MB of memory in use. ENERGY: 3587000 584.7508 1756.3422 1711.2503 102.1038 -212719.3364 18238.3939 0.0000 0.0000 34577.7228 -155748.7726 299.8759 -190326.4953 -155649.9199 298.9462 -47.9581 -15.7219 559403.8960 -5.1634 -5.1265 PRESSURE: 3588000 -116.693 110.314 -2.93616 110.315 -291.225 -100.288 -2.93886 -100.29 -209.216 GPRESSURE: 3588000 -74.2514 67.3843 62.8058 115.647 -268.459 -26.6262 -122.403 -111.087 -166.892 PRESSAVG: 3588000 -1.21855 -25.4758 -7.52186 -25.4758 12.0165 -8.34828 -7.52186 -8.34828 -5.6964 GPRESSAVG: 3588000 -1.07265 -25.2461 -7.27208 -25.3541 11.8758 -8.6441 -7.61076 -8.00737 -5.79963 TIMING: 3588000 CPU: 9844.55, 0.00258435/step Wall: 9844.55, 0.00258435/step, 1.01364 hours remaining, 209.449219 MB of memory in use. ENERGY: 3588000 598.1794 1819.3442 1712.0828 96.7220 -212492.8791 18086.1241 0.0000 0.0000 34595.3389 -155585.0877 300.0287 -190180.4266 -155487.0886 298.9644 -205.7113 -169.8673 563031.6177 1.7005 1.6678 LDB: ============= START OF LOAD BALANCING ============== 9848.58 LDB: ============== END OF LOAD BALANCING =============== 9848.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9848.58 LDB: ============= START OF LOAD BALANCING ============== 9848.84 LDB: Largest compute 5786 load 0.020190 is 16.9% of average load 0.119254 LDB: Average compute 0.001345 is 1.1% of average load 0.119254 LDB: TIME 9848.84 LOAD: AVG 0.119254 MAX 0.168426 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.934 MB LDB: TIME 9848.84 LOAD: AVG 0.119254 MAX 0.168426 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: TIME 9848.84 LOAD: AVG 0.119254 MAX 0.168426 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9848.84 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9848.85 PRESSURE: 3589000 2.70161 11.3851 151.948 11.3855 -77.4382 -159.502 151.948 -159.502 -117.647 GPRESSURE: 3589000 50.7106 40.4572 110.54 25.7674 -30.2661 -197.768 28.7057 -151.758 -106.05 PRESSAVG: 3589000 -19.0808 -19.2049 10.131 -19.2049 50.8163 -12.1452 10.131 -12.1452 -30.0251 GPRESSAVG: 3589000 -19.0341 -19.0877 9.98966 -19.6619 50.7157 -11.4362 10.18 -12.7529 -29.9831 TIMING: 3589000 CPU: 9847.14, 0.00259519/step Wall: 9847.14, 0.00259519/step, 1.01717 hours remaining, 210.214844 MB of memory in use. ENERGY: 3589000 614.5891 1798.0193 1739.5477 107.5517 -212564.1076 18374.5447 0.0000 0.0000 34283.0267 -155646.8283 297.3202 -189929.8551 -155556.5916 298.3251 -64.1279 -28.5352 561799.6124 0.5701 0.5662 PRESSURE: 3590000 -135.947 -49.3877 73.123 -49.3861 -17.9581 -11.496 73.1226 -11.4955 174.339 GPRESSURE: 3590000 -105.251 47.055 45.6962 -109.573 -8.44717 70.1414 146.74 58.3156 239.179 PRESSAVG: 3590000 -33.2909 14.6821 18.7185 14.6821 13.8542 23.6025 18.7185 23.6026 12.1873 GPRESSAVG: 3590000 -33.0923 14.2856 19.0349 14.9531 13.9594 23.1583 18.4964 24.1246 12.4738 TIMING: 3590000 CPU: 9849.72, 0.00257699/step Wall: 9849.72, 0.00257699/step, 1.00932 hours remaining, 210.417969 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: 3590000 617.6146 1770.0089 1740.0346 118.1536 -212668.6561 18382.1150 0.0000 0.0000 34384.4189 -155656.3105 298.1995 -190040.7293 -155557.0771 298.4411 6.8113 41.8268 560529.5677 -2.4165 -2.2197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3590000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3590000 WRITING COORDINATES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3590000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3591000 -245.059 -2.63592 127.928 -2.63466 144.336 -150.888 127.928 -150.887 -64.7181 GPRESSURE: 3591000 -219.81 -7.40226 131.503 42.7352 204.873 -210.898 142.879 -65.7128 -54.0983 PRESSAVG: 3591000 2.12933 21.1985 28.1297 21.1985 -20.6364 4.9035 28.1297 4.90346 7.70395 GPRESSAVG: 3591000 2.00853 20.9832 27.8951 21.6799 -20.4887 4.64452 28.0588 5.19591 7.54605 TIMING: 3591000 CPU: 9852.43, 0.00270795/step Wall: 9852.43, 0.00270795/step, 1.05986 hours remaining, 210.542969 MB of memory in use. ENERGY: 3591000 560.2916 1781.6485 1750.4169 92.4717 -212461.7408 18267.3947 0.0000 0.0000 34545.7430 -155463.7745 299.5986 -190009.5175 -155373.7525 298.4968 -55.1470 -23.0117 563801.7798 -3.6011 -3.6447 PRESSURE: 3592000 210.239 -26.0567 64.6153 -26.0577 112.715 9.87146 64.6145 9.87096 -1.19215 GPRESSURE: 3592000 287.107 -81.1142 18.6824 61.7859 170.392 118.991 94.7923 -72.0574 -36.4542 PRESSAVG: 3592000 -11.1892 45.6596 25.9294 45.6595 25.6856 2.66198 25.9293 2.66205 8.83979 GPRESSAVG: 3592000 -11.2582 46.1633 25.882 45.405 25.4203 2.76671 26.4359 2.59389 8.91154 TIMING: 3592000 CPU: 9855, 0.00257224/step Wall: 9855, 0.00257224/step, 1.00603 hours remaining, 210.542969 MB of memory in use. ENERGY: 3592000 616.7974 1770.8019 1734.2277 93.3706 -212812.8593 18513.9089 0.0000 0.0000 34479.6971 -155604.0557 299.0258 -190083.7528 -155511.1179 298.2799 107.2542 140.3480 560572.8113 7.7787 7.6912 LDB: ============= START OF LOAD BALANCING ============== 9859.03 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9859.03 LDB: =============== DONE WITH MIGRATION ================ 9859.03 LDB: ============= START OF LOAD BALANCING ============== 9859.28 LDB: Largest compute 5786 load 0.020779 is 17.4% of average load 0.119109 LDB: Average compute 0.001339 is 1.1% of average load 0.119109 LDB: TIME 9859.29 LOAD: AVG 0.119109 MAX 0.169281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 9859.29 LOAD: AVG 0.119109 MAX 0.169281 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: TIME 9859.29 LOAD: AVG 0.119109 MAX 0.169281 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9859.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9859.3 PRESSURE: 3593000 14.0554 3.56978 -77.4724 3.56953 5.82686 4.32488 -77.4734 4.32528 176.261 GPRESSURE: 3593000 23.9412 39.872 -54.7075 -75.4511 50.467 6.32073 -61.7761 -6.96133 243.223 PRESSAVG: 3593000 42.1966 -1.62376 -10.5027 -1.62374 -13.4517 8.91578 -10.5027 8.91578 -0.540714 GPRESSAVG: 3593000 42.117 -1.60473 -10.1465 -1.85502 -13.2281 9.25369 -10.665 8.80181 -0.748904 TIMING: 3593000 CPU: 9857.59, 0.00258817/step Wall: 9857.59, 0.00258817/step, 1.01154 hours remaining, 209.191406 MB of memory in use. ENERGY: 3593000 620.1073 1836.3831 1756.2248 100.8656 -212610.8774 18353.4184 0.0000 0.0000 34390.8531 -155553.0251 298.2553 -189943.8782 -155462.1940 298.6665 65.3812 105.8771 561139.3489 9.4014 9.3800 PRESSURE: 3594000 79.3799 77.1178 -78.285 77.116 82.5213 -38.0067 -78.2849 -38.0086 -196.625 GPRESSURE: 3594000 89.5364 112.987 -67.5241 110.159 129.677 -0.210545 -75.8075 -30.1101 -154.245 PRESSAVG: 3594000 -17.8619 14.3195 -0.136832 14.3195 8.81319 -8.91001 -0.136842 -8.90998 18.7956 GPRESSAVG: 3594000 -17.7187 13.9418 -0.61787 14.4827 8.59132 -9.29056 -0.282691 -8.78543 19.1341 TIMING: 3594000 CPU: 9860.17, 0.00257896/step Wall: 9860.17, 0.00257896/step, 1.00723 hours remaining, 209.191406 MB of memory in use. ENERGY: 3594000 610.2414 1748.7749 1743.6282 103.2378 -212537.1818 18448.4673 0.0000 0.0000 34296.3702 -155586.4620 297.4359 -189882.8322 -155496.3894 298.5046 -11.5745 21.6562 562242.1411 3.2490 3.3356 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3595000 WRITING COORDINATES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3595000 -79.0678 6.57033 144.206 6.57217 62.7789 -35.6694 144.206 -35.6696 140.184 GPRESSURE: 3595000 -46.7514 60.0918 140.849 -20.6057 93.5085 23.0036 107.3 -20.2696 172.241 PRESSAVG: 3595000 -35.4033 7.65005 15.1057 7.65006 14.9957 4.76856 15.1057 4.7686 13.6502 GPRESSAVG: 3595000 -35.313 7.54499 15.2379 7.21764 15.0559 4.90975 15.1054 4.2743 13.6645 TIMING: 3595000 CPU: 9862.76, 0.00259249/step Wall: 9862.76, 0.00259249/step, 1.01179 hours remaining, 209.191406 MB of memory in use. ENERGY: 3595000 595.4601 1836.6947 1752.9270 97.8041 -212382.9262 18277.3669 0.0000 0.0000 34439.5740 -155383.0995 298.6778 -189822.6735 -155297.5942 298.7876 41.2984 72.9993 562282.4425 -2.2524 -2.1975 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3595000 WRITING VELOCITIES TO RESTART FILE AT STEP 3595000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3596000 -184.072 110.32 17.9712 110.32 -197.187 3.98848 17.9708 3.99078 -238.563 GPRESSURE: 3596000 -130.383 110.82 55.1305 81.0699 -173.186 118.515 0.467225 -9.28452 -228.261 PRESSAVG: 3596000 -2.29717 5.32809 21.9605 5.32803 27.567 -26.453 21.9605 -26.453 -19.8514 GPRESSAVG: 3596000 -2.05617 5.66171 22.2463 5.36681 27.6768 -26.6629 22.0639 -26.1562 -20.198 TIMING: 3596000 CPU: 9865.35, 0.00259127/step Wall: 9865.35, 0.00259127/step, 1.01059 hours remaining, 209.191406 MB of memory in use. ENERGY: 3596000 626.7202 1771.7318 1721.9340 101.7260 -212276.6513 17978.8879 0.0000 0.0000 34526.7999 -155548.8516 299.4343 -190075.6515 -155458.0625 299.0337 -206.6074 -177.2764 562873.0323 1.8062 1.8076 LDB: ============= START OF LOAD BALANCING ============== 9869.38 LDB: ============== END OF LOAD BALANCING =============== 9869.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9869.38 LDB: ============= START OF LOAD BALANCING ============== 9869.64 LDB: Largest compute 5786 load 0.020605 is 17.3% of average load 0.119154 LDB: Average compute 0.001337 is 1.1% of average load 0.119154 LDB: TIME 9869.65 LOAD: AVG 0.119154 MAX 0.172125 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.988 MB LDB: TIME 9869.65 LOAD: AVG 0.119154 MAX 0.172125 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: TIME 9869.65 LOAD: AVG 0.119154 MAX 0.172125 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.066 MB LDB: ============== END OF LOAD BALANCING =============== 9869.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9869.65 PRESSURE: 3597000 72.6282 102.847 148.135 102.847 -134.085 -55.3909 148.135 -55.3902 141.374 GPRESSURE: 3597000 168.453 193.569 179.889 17.4618 -116.668 9.65925 192.281 -142.504 125.26 PRESSAVG: 3597000 22.2085 19.9599 8.71137 19.96 3.00525 -8.08494 8.7114 -8.08491 -7.08016 GPRESSAVG: 3597000 21.935 19.7817 8.28581 20.0271 3.02961 -8.27049 8.51184 -8.59303 -6.9082 TIMING: 3597000 CPU: 9867.94, 0.0025929/step Wall: 9867.94, 0.0025929/step, 1.01051 hours remaining, 207.648438 MB of memory in use. ENERGY: 3597000 622.5970 1756.8122 1743.6587 113.8809 -212539.9292 18203.7860 0.0000 0.0000 34584.0178 -155515.1767 299.9305 -190099.1945 -155421.0597 299.2314 26.6390 59.0153 558600.4036 6.0445 6.0188 PRESSURE: 3598000 52.8912 -180.519 -6.73667 -180.518 -93.9883 165.57 -6.73621 165.572 -46.6978 GPRESSURE: 3598000 82.8209 -148.388 8.48104 -162.964 -57.9491 128.994 39.8883 184.755 -21.1676 PRESSAVG: 3598000 -3.82779 2.3166 11.0682 2.31662 -4.80838 -2.14177 11.0682 -2.14182 2.78811 GPRESSAVG: 3598000 -3.8143 2.06562 11.8679 2.25389 -4.96619 -1.75091 10.5035 -1.86657 3.00414 TIMING: 3598000 CPU: 9870.53, 0.00258742/step Wall: 9870.53, 0.00258742/step, 1.00766 hours remaining, 207.851562 MB of memory in use. ENERGY: 3598000 614.3718 1795.6561 1742.8553 107.3096 -212288.4468 18266.9410 0.0000 0.0000 34376.3344 -155384.9787 298.1294 -189761.3130 -155290.3998 299.0489 -29.2650 1.2348 561373.5591 -1.9494 -1.9255 PRESSURE: 3599000 -116.939 136.403 5.31342 136.404 -110.85 -61.1272 5.3141 -61.1281 145.824 GPRESSURE: 3599000 -116.356 98.5633 -43.3609 175.781 -52.6414 9.13285 7.09584 -42.667 189.024 PRESSAVG: 3599000 1.09598 26.2412 -2.75842 26.2413 2.11816 -5.2785 -2.75844 -5.27849 -11.7307 GPRESSAVG: 3599000 1.37231 26.3168 -3.1368 26.5595 2.44496 -5.64431 -2.43574 -5.70135 -12.2637 TIMING: 3599000 CPU: 9873.11, 0.00257844/step Wall: 9873.11, 0.00257844/step, 1.00344 hours remaining, 207.851562 MB of memory in use. ENERGY: 3599000 621.3728 1783.7047 1732.4629 111.0099 -212170.6590 18173.8003 0.0000 0.0000 34546.0653 -155202.2430 299.6014 -189748.3082 -155115.2011 299.5149 -27.3218 6.6754 561552.2654 -2.8389 -2.8155 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 PRESSURE: 3600000 -137.187 9.30121 -6.88356 9.30063 -329.523 79.3852 -6.8833 79.3842 -81.5805 GPRESSURE: 3600000 -173.537 43.6254 -4.70984 30.2414 -243.41 71.0326 -37.0879 88.4761 -35.1264 PRESSAVG: 3600000 -0.71932 13.047 -17.6446 13.047 4.43143 -9.19441 -17.6445 -9.19446 -5.29934 GPRESSAVG: 3600000 -0.600643 13.1404 -17.8577 13.2123 4.27035 -9.09486 -17.2145 -9.14032 -5.23851 TIMING: 3600000 CPU: 9876.06, 0.00294871/step Wall: 9876.06, 0.00294871/step, 1.14672 hours remaining, 207.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3600000 597.1051 1812.1804 1751.8201 105.7016 -212399.2988 18094.1436 0.0000 0.0000 34403.0059 -155635.3421 298.3607 -190038.3480 -155539.8374 299.1141 -182.7636 -150.6912 560340.0629 -0.5291 -0.5229 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3600000 LDB: ============= START OF LOAD BALANCING ============== 9880.09 LDB: ============== END OF LOAD BALANCING =============== 9880.09 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9880.09 LDB: ============= START OF LOAD BALANCING ============== 9880.35 LDB: Largest compute 5786 load 0.021979 is 18.5% of average load 0.119022 LDB: Average compute 0.001340 is 1.1% of average load 0.119022 LDB: TIME 9880.35 LOAD: AVG 0.119022 MAX 0.170904 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.441 MB LDB: TIME 9880.35 LOAD: AVG 0.119022 MAX 0.170904 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: TIME 9880.35 LOAD: AVG 0.119022 MAX 0.170904 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: ============== END OF LOAD BALANCING =============== 9880.35 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9880.36 PRESSURE: 3601000 162.474 -88.685 140.083 -88.6858 -64.762 134.294 140.082 134.292 -217.661 GPRESSURE: 3601000 227.448 -176.971 55.5405 -65.8529 20.2462 136.158 86.6502 105.679 -274.392 PRESSAVG: 3601000 0.658578 0.37942 13.7524 0.379402 19.7757 -28.6705 13.7525 -28.6705 -35.0127 GPRESSAVG: 3601000 0.58565 0.336614 13.9621 0.522191 19.9259 -28.5176 13.3934 -28.7197 -35.2406 TIMING: 3601000 CPU: 9878.64, 0.00258282/step Wall: 9878.64, 0.00258282/step, 1.00371 hours remaining, 208.730469 MB of memory in use. ENERGY: 3601000 578.8974 1835.0296 1712.6162 95.1187 -212562.8925 18200.2319 0.0000 0.0000 34577.2134 -155563.7852 299.8715 -190140.9987 -155461.2544 299.0369 -39.9830 -8.8995 559479.5470 -4.8595 -4.9097 PRESSURE: 3602000 -5.38394 71.7735 102.275 71.7741 26.426 64.3187 102.276 64.3176 128.66 GPRESSURE: 3602000 37.4549 64.1216 89.0973 121.94 40.3689 60.8284 142.335 48.7574 181.927 PRESSAVG: 3602000 -1.72171 -11.5053 44.1925 -11.5054 15.6774 -20.4523 44.1925 -20.4523 -8.23367 GPRESSAVG: 3602000 -1.64182 -11.524 44.0863 -11.5941 15.5921 -20.3416 44.4318 -20.1001 -8.26803 TIMING: 3602000 CPU: 9881.22, 0.00258063/step Wall: 9881.22, 0.00258063/step, 1.00214 hours remaining, 208.929688 MB of memory in use. ENERGY: 3602000 586.9419 1756.7185 1741.0384 103.0158 -212262.6050 18199.8892 0.0000 0.0000 34515.7784 -155359.2228 299.3387 -189875.0012 -155263.0604 298.9219 49.9008 86.5837 559863.5465 1.9073 1.8941 PRESSURE: 3603000 7.82405 -55.3631 -87.6886 -55.3626 114.41 -77.6553 -87.6884 -77.654 -19.6077 GPRESSURE: 3603000 62.9829 -96.275 -113.892 -93.1677 133.732 -63.2281 -187.672 -70.328 4.54821 PRESSAVG: 3603000 6.36743 -22.7187 19.3985 -22.7187 -1.69063 -40.3918 19.3985 -40.3918 7.47455 GPRESSAVG: 3603000 6.17295 -23.0123 19.4862 -22.2706 -1.24643 -40.4055 19.289 -40.8406 7.5021 TIMING: 3603000 CPU: 9883.8, 0.00257952/step Wall: 9883.8, 0.00257952/step, 1.001 hours remaining, 208.929688 MB of memory in use. ENERGY: 3603000 598.2693 1795.0012 1753.2677 93.2019 -212327.4977 18379.2532 0.0000 0.0000 34258.5508 -155449.9536 297.1079 -189708.5044 -155356.2345 299.0883 34.2089 67.0876 561336.4358 4.0505 4.1429 PRESSURE: 3604000 78.7008 101.112 -133.503 101.112 -52.0142 93.0933 -133.502 93.093 71.7811 GPRESSURE: 3604000 120.111 49.7797 -130.082 38.003 -18.3271 48.9703 -125.667 22.6451 103.924 PRESSAVG: 3604000 1.95838 -10.7496 -13.6206 -10.7496 -51.0749 -9.1305 -13.6206 -9.13052 34.4145 GPRESSAVG: 3604000 2.21763 -10.395 -13.8996 -10.8497 -51.5277 -9.31794 -13.6077 -8.80936 34.5388 TIMING: 3604000 CPU: 9886.39, 0.00258445/step Wall: 9886.39, 0.00258445/step, 1.00219 hours remaining, 208.929688 MB of memory in use. ENERGY: 3604000 580.9405 1817.6615 1743.2450 120.3777 -212460.9199 18432.4642 0.0000 0.0000 34436.9302 -155329.3008 298.6549 -189766.2311 -155237.9472 299.2887 32.8226 68.5692 562687.8748 -4.9007 -4.9237 LDB: ============= START OF LOAD BALANCING ============== 9890.42 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9890.42 LDB: =============== DONE WITH MIGRATION ================ 9890.42 LDB: ============= START OF LOAD BALANCING ============== 9890.68 LDB: Largest compute 5786 load 0.021837 is 18.3% of average load 0.119079 LDB: Average compute 0.001347 is 1.1% of average load 0.119079 LDB: TIME 9890.68 LOAD: AVG 0.119079 MAX 0.168795 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 9890.68 LOAD: AVG 0.119079 MAX 0.168795 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 9890.68 LOAD: AVG 0.119079 MAX 0.168795 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: ============== END OF LOAD BALANCING =============== 9890.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9890.69 PRESSURE: 3605000 -118.167 -32.7949 83.6661 -32.7955 140.953 164.786 83.667 164.786 31.3077 GPRESSURE: 3605000 -43.4398 -28.8125 80.0031 -14.5556 173.817 143.307 99.8526 157.733 14.8753 PRESSAVG: 3605000 35.21 -2.08606 11.1859 -2.08609 4.4863 6.2681 11.1859 6.26807 -33.9873 GPRESSAVG: 3605000 34.9887 -1.93344 11.497 -2.03794 4.37591 5.88742 11.227 6.49486 -33.731 TIMING: 3605000 CPU: 9888.99, 0.00259926/step Wall: 9888.99, 0.00259926/step, 1.00721 hours remaining, 209.449219 MB of memory in use. ENERGY: 3605000 618.0411 1787.7148 1746.8756 101.1359 -212502.5551 18300.4628 0.0000 0.0000 34659.6936 -155288.6313 300.5868 -189948.3249 -155198.4509 299.3173 18.0312 48.4175 561164.4220 1.9030 1.8779 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 -82.9173 -202.255 -67.9061 -202.255 -118.547 -46.0042 -67.906 -46.0046 -39.4208 GPRESSURE: 3606000 -32.9206 -63.9201 -88.6352 -237.87 -72.0486 -36.1517 -26.4142 -18.3201 -30.3259 PRESSAVG: 3606000 -12.8182 -7.15074 -48.5281 -7.15075 28.5369 -31.9861 -48.5281 -31.9862 -11.9933 GPRESSAVG: 3606000 -12.6933 -7.35641 -48.6281 -7.43972 28.5008 -31.3606 -48.3657 -32.1799 -12.0261 TIMING: 3606000 CPU: 9891.8, 0.00281913/step Wall: 9891.8, 0.00281913/step, 1.09163 hours remaining, 209.460938 MB of memory in use. ENERGY: 3606000 611.8088 1839.0064 1714.1544 102.8535 -211952.6005 18094.2989 0.0000 0.0000 34518.0659 -155072.4126 299.3586 -189590.4784 -154988.7111 299.4209 -80.2952 -45.0984 562220.9053 1.2418 1.2604 PRESSURE: 3607000 -123.839 56.1672 -115.625 56.1659 -58.5837 -208.469 -115.627 -208.468 138.809 GPRESSURE: 3607000 -34.0358 56.8663 -64.301 27.7392 -31.0368 -181.291 -116.88 -210.093 128.267 PRESSAVG: 3607000 -0.797568 -15.0845 -34.8842 -15.0845 -7.34544 16.5174 -34.8843 16.5174 20.8365 GPRESSAVG: 3607000 -0.676566 -14.5798 -34.9481 -15.0934 -7.24437 16.2066 -34.9484 16.8156 20.7523 TIMING: 3607000 CPU: 9894.39, 0.00258127/step Wall: 9894.39, 0.00258127/step, 0.99881 hours remaining, 209.460938 MB of memory in use. ENERGY: 3607000 565.3802 1820.1368 1732.0534 98.8509 -212147.0012 18165.1711 0.0000 0.0000 34726.1693 -155039.2395 301.1633 -189765.4088 -154938.7279 300.6770 -14.5380 21.0649 562192.7423 4.2312 4.2771 PRESSURE: 3608000 387.645 -99.3374 -4.22767 -99.338 255.759 11.6904 -4.22733 11.69 -121.07 GPRESSURE: 3608000 387.637 -91.5372 -1.21551 -118.58 330.514 -32.6991 -22.8112 -3.09842 -95.7874 PRESSAVG: 3608000 -7.06824 -4.0354 -14.446 -4.03537 -14.0417 -6.01565 -14.446 -6.01563 26.923 GPRESSAVG: 3608000 -7.0637 -4.62199 -14.3451 -4.18075 -13.727 -6.13029 -14.8355 -6.04312 26.9686 TIMING: 3608000 CPU: 9896.96, 0.00257824/step Wall: 9896.96, 0.00257824/step, 0.996918 hours remaining, 209.460938 MB of memory in use. ENERGY: 3608000 627.8360 1768.4983 1742.0566 95.4397 -212227.4058 18516.4019 0.0000 0.0000 34295.9719 -155181.2013 297.4325 -189477.1732 -155092.1150 300.3176 174.1114 207.4546 562758.7165 1.9377 2.0593 LDB: ============= START OF LOAD BALANCING ============== 9901 LDB: ============== END OF LOAD BALANCING =============== 9901 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9901 LDB: ============= START OF LOAD BALANCING ============== 9901.26 LDB: Largest compute 5786 load 0.022905 is 19.2% of average load 0.119067 LDB: Average compute 0.001340 is 1.1% of average load 0.119067 LDB: TIME 9901.26 LOAD: AVG 0.119067 MAX 0.168379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.512 MB LDB: TIME 9901.26 LOAD: AVG 0.119067 MAX 0.168379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: TIME 9901.26 LOAD: AVG 0.119067 MAX 0.168379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.715 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9901.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9901.27 PRESSURE: 3609000 -186.624 22.0871 75.2261 22.0866 94.1279 -96.5979 75.2254 -96.5977 0.742736 GPRESSURE: 3609000 -167.611 17.5132 65.0244 48.7569 186.281 -205.877 123.636 -82.9862 -10.4207 PRESSAVG: 3609000 -20.047 -15.6225 26.6592 -15.6225 12.0126 -1.06714 26.6592 -1.06712 4.57811 GPRESSAVG: 3609000 -20.1168 -15.6153 26.3044 -15.5721 12.1118 -0.925605 26.5371 -1.0135 4.96634 TIMING: 3609000 CPU: 9899.56, 0.002594/step Wall: 9899.56, 0.002594/step, 1.00229 hours remaining, 208.929688 MB of memory in use. ENERGY: 3609000 598.1283 1721.8089 1728.3012 108.5198 -211853.2669 18193.2332 0.0000 0.0000 34506.8763 -154996.3993 299.2615 -189503.2756 -154903.8445 299.7351 -30.5846 2.7496 561471.5964 -1.1521 -1.0129 PRESSURE: 3610000 -102.513 -56.5633 78.9145 -56.564 -124.465 97.1663 78.9138 97.1662 -86.0441 GPRESSURE: 3610000 -8.62218 -57.815 20.9746 10.007 -91.3832 79.1366 76.3625 152.542 -87.7263 PRESSAVG: 3610000 13.4296 -20.9876 -4.85958 -20.9877 -29.5724 -23.7983 -4.85958 -23.7983 6.05265 GPRESSAVG: 3610000 13.6652 -20.5716 -4.63075 -21.2539 -29.4084 -23.592 -4.62006 -24.1171 5.97885 TIMING: 3610000 CPU: 9902.14, 0.00258521/step Wall: 9902.14, 0.00258521/step, 0.99818 hours remaining, 208.929688 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: 3610000 654.3620 1824.0119 1746.0473 99.5395 -212109.4922 18211.2644 0.0000 0.0000 34408.4577 -155165.8094 298.4080 -189574.2671 -155070.2136 300.3988 -104.3406 -62.5772 563608.6168 -3.3634 -3.2548 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3610000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3610000 WRITING COORDINATES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3611000 14.0496 46.76 -66.689 46.7599 16.5126 -23.4284 -66.6896 -23.4288 61.3928 GPRESSURE: 3611000 13.5774 -41.7998 -75.1915 65.1013 55.0985 -53.4886 -6.52211 -4.52329 132.377 PRESSAVG: 3611000 9.75036 -12.0376 -0.896463 -12.0376 -7.46643 -8.43209 -0.896486 -8.43212 12.7941 GPRESSAVG: 3611000 9.74072 -12.0538 -1.08977 -12.062 -7.63143 -8.52057 -0.951257 -8.4722 12.7635 TIMING: 3611000 CPU: 9904.74, 0.00259491/step Wall: 9904.74, 0.00259491/step, 1.0012 hours remaining, 209.054688 MB of memory in use. ENERGY: 3611000 587.5798 1812.6012 1729.6174 98.7996 -212140.0832 18188.6444 0.0000 0.0000 34795.9296 -154926.9112 301.7683 -189722.8408 -154841.7734 300.4939 30.6517 67.0177 560956.9731 5.0260 4.9576 PRESSURE: 3612000 54.7469 45.5238 49.6805 45.5257 -61.205 -0.722355 49.6805 -0.720855 -167.049 GPRESSURE: 3612000 50.4172 31.2631 98.391 -2.99189 -35.2587 32.6472 -60.1885 93.3749 -87.7773 PRESSAVG: 3612000 5.20476 -11.9694 -9.16683 -11.9693 23.5841 -22.7271 -9.16684 -22.7271 -37.0141 GPRESSAVG: 3612000 5.12608 -12.297 -8.93819 -11.9858 23.607 -23.0796 -9.34411 -22.5784 -36.7742 TIMING: 3612000 CPU: 9907.32, 0.00257992/step Wall: 9907.32, 0.00257992/step, 0.994703 hours remaining, 209.054688 MB of memory in use. ENERGY: 3612000 602.6153 1796.3907 1745.8167 93.1758 -212361.4101 18088.6392 0.0000 0.0000 34637.0276 -155397.7447 300.3903 -190034.7723 -155303.9248 300.3340 -57.8358 -24.2063 560925.5545 -2.7417 -2.6804 LDB: ============= START OF LOAD BALANCING ============== 9911.35 LDB: ============== END OF LOAD BALANCING =============== 9911.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9911.35 LDB: ============= START OF LOAD BALANCING ============== 9911.61 LDB: Largest compute 5786 load 0.021987 is 18.5% of average load 0.119122 LDB: Average compute 0.001337 is 1.1% of average load 0.119122 LDB: TIME 9911.61 LOAD: AVG 0.119122 MAX 0.166985 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.477 MB LDB: TIME 9911.61 LOAD: AVG 0.119122 MAX 0.166985 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: TIME 9911.61 LOAD: AVG 0.119122 MAX 0.166985 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.477 MB LDB: ============== END OF LOAD BALANCING =============== 9911.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9911.62 PRESSURE: 3613000 -39.5784 -102.789 96.294 -102.788 -140.085 -18.6579 96.2922 -18.6568 56.2833 GPRESSURE: 3613000 72.6541 -58.6672 119.078 -53.5792 -173.606 -38.5984 67.6748 -86.7961 81.1309 PRESSAVG: 3613000 -5.99753 -2.01883 20.2469 -2.0188 7.32411 5.42621 20.2469 5.42619 15.9881 GPRESSAVG: 3613000 -5.93255 -1.5175 20.3774 -1.99554 7.47653 5.4789 20.2967 5.03408 15.6057 TIMING: 3613000 CPU: 9909.92, 0.00260112/step Wall: 9909.92, 0.00260112/step, 1.00216 hours remaining, 211.828125 MB of memory in use. ENERGY: 3613000 628.6911 1846.6735 1732.7051 101.6935 -212608.0165 18305.0957 0.0000 0.0000 34685.9770 -155307.1805 300.8148 -189993.1576 -155213.8324 299.5682 -41.1266 -6.6071 561498.3241 5.7716 5.7166 PRESSURE: 3614000 55.9332 -206.676 -110.588 -206.676 -343.392 -88.9614 -110.589 -88.9605 150.824 GPRESSURE: 3614000 86.6456 -214.096 -53.2166 -100.863 -237.803 -79.3341 -115.584 -56.2042 116.051 PRESSAVG: 3614000 -25.0758 45.7902 -4.70473 45.7902 12.7977 -19.9045 -4.70474 -19.9046 2.20547 GPRESSAVG: 3614000 -25.3015 45.7796 -4.79204 45.9434 12.7237 -19.7572 -4.63933 -19.6721 2.42612 TIMING: 3614000 CPU: 9912.51, 0.00259005/step Wall: 9912.51, 0.00259005/step, 0.997171 hours remaining, 211.972656 MB of memory in use. ENERGY: 3614000 604.8586 1824.8807 1737.9504 106.7000 -212344.0525 18258.2546 0.0000 0.0000 34689.5418 -155121.8665 300.8457 -189811.4083 -155036.7173 299.6252 -45.5449 -11.7021 563211.9619 -3.3575 -3.3839 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3615000 WRITING COORDINATES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3615000 125.209 -90.1851 -78.4805 -90.1862 103.778 -54.7619 -78.4805 -54.7614 160.157 GPRESSURE: 3615000 107.173 -79.686 -81.6867 -12.3541 165.351 -77.2139 -14.4293 -121.909 220.575 PRESSAVG: 3615000 4.82371 -32.9821 -32.6435 -32.9821 -10.9761 -3.47533 -32.6435 -3.47532 -13.4775 GPRESSAVG: 3615000 4.51791 -33.2628 -32.6161 -33.041 -10.7629 -3.72273 -32.3569 -3.38604 -13.4934 TIMING: 3615000 CPU: 9915.16, 0.00264665/step Wall: 9915.16, 0.00264665/step, 1.01822 hours remaining, 211.972656 MB of memory in use. ENERGY: 3615000 608.2466 1742.2774 1744.8555 91.0904 -212394.7122 18428.2250 0.0000 0.0000 34729.7859 -155050.2314 301.1947 -189780.0174 -154955.0921 300.4300 129.7149 164.3663 562008.7213 -6.5433 -6.5795 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3615000 WRITING VELOCITIES TO RESTART FILE AT STEP 3615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3616000 -128.594 62.3285 -10.2346 62.328 290.472 -282.941 -10.2351 -282.94 -49.7243 GPRESSURE: 3616000 -101.36 65.1861 8.22475 69.0718 285.448 -232.056 -3.46697 -306.271 30.5176 PRESSAVG: 3616000 -16.1128 -4.72787 15.9618 -4.72785 -10.9127 -16.1794 15.9618 -16.1794 37.5551 GPRESSAVG: 3616000 -15.6431 -4.50053 15.8759 -4.61018 -10.9031 -16.3237 15.789 -16.1206 37.2416 TIMING: 3616000 CPU: 9917.75, 0.00259501/step Wall: 9917.75, 0.00259501/step, 0.997636 hours remaining, 211.972656 MB of memory in use. ENERGY: 3616000 606.1118 1805.7861 1719.4624 99.7025 -212540.5984 18325.8548 0.0000 0.0000 34521.7778 -155461.9030 299.3908 -189983.6808 -155371.3774 299.7876 37.3843 71.5352 561336.4127 3.5099 3.5651 LDB: ============= START OF LOAD BALANCING ============== 9921.78 LDB: ============== END OF LOAD BALANCING =============== 9921.78 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9921.79 LDB: ============= START OF LOAD BALANCING ============== 9922.05 LDB: Largest compute 5786 load 0.022653 is 19.0% of average load 0.119118 LDB: Average compute 0.001341 is 1.1% of average load 0.119118 LDB: TIME 9922.05 LOAD: AVG 0.119118 MAX 0.171208 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.762 MB LDB: TIME 9922.05 LOAD: AVG 0.119118 MAX 0.171208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: TIME 9922.05 LOAD: AVG 0.119118 MAX 0.171208 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: ============== END OF LOAD BALANCING =============== 9922.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9922.06 PRESSURE: 3617000 -87.3584 150.68 -23.176 150.679 187.708 6.26454 -23.175 6.26448 -164.079 GPRESSURE: 3617000 -90.7222 162.25 -144.055 73.535 233.505 14.6839 -21.8572 -84.3738 -108.92 PRESSAVG: 3617000 24.0613 3.72243 6.80368 3.72245 1.65673 32.3892 6.80368 32.3893 -8.95071 GPRESSAVG: 3617000 24.0556 3.51446 6.25026 3.69073 1.55796 32.7209 6.65204 31.7819 -8.80628 TIMING: 3617000 CPU: 9920.36, 0.00260727/step Wall: 9920.36, 0.00260727/step, 1.00163 hours remaining, 209.769531 MB of memory in use. ENERGY: 3617000 621.7502 1820.1800 1769.4422 100.0134 -212165.6821 18177.0924 0.0000 0.0000 34390.2476 -155286.9563 298.2501 -189677.2039 -155201.9660 299.1935 -21.2430 11.2878 560560.5257 5.5891 5.6024 PRESSURE: 3618000 -122.299 1.05802 84.9195 1.05785 -206.03 -70.4539 84.9193 -70.4527 -135.005 GPRESSURE: 3618000 -28.3153 14.2246 76.2673 -62.1858 -228.737 -166.205 120.623 -73.9677 -91.3761 PRESSAVG: 3618000 5.71247 -13.6965 16.1897 -13.6965 7.1993 -3.72113 16.1896 -3.72114 -19.7589 GPRESSAVG: 3618000 5.76921 -14.1455 16.4956 -13.7706 7.29385 -3.95559 15.9209 -3.04106 -19.8425 TIMING: 3618000 CPU: 9922.94, 0.00258453/step Wall: 9922.94, 0.00258453/step, 0.992173 hours remaining, 209.972656 MB of memory in use. ENERGY: 3618000 621.2112 1739.0621 1706.0068 106.0278 -211985.3099 18134.3603 0.0000 0.0000 34393.5582 -155285.0837 298.2788 -189678.6419 -155198.0602 299.4762 -154.4447 -116.1428 561184.3635 -2.2824 -2.2598 PRESSURE: 3619000 -54.2095 32.88 130.896 32.8795 -144.653 -14.9793 130.896 -14.9795 133.37 GPRESSURE: 3619000 2.62382 29.2262 97.1686 -22.5941 -84.2758 -65.1205 65.352 2.46003 124.214 PRESSAVG: 3619000 22.9798 -10.056 22.9673 -10.056 -33.686 -20.5179 22.9673 -20.518 14.2314 GPRESSAVG: 3619000 23.0738 -9.51822 22.8701 -10.1936 -33.5354 -20.8731 23.2811 -20.3739 14.1663 TIMING: 3619000 CPU: 9925.53, 0.0025839/step Wall: 9925.53, 0.0025839/step, 0.991212 hours remaining, 209.972656 MB of memory in use. ENERGY: 3619000 582.4347 1785.8477 1726.8747 89.7876 -212129.8344 18322.0091 0.0000 0.0000 34494.0518 -155128.8287 299.1503 -189622.8805 -155035.2808 300.0290 -21.8311 14.1873 563419.2308 1.1751 1.2349 PRESSURE: 3620000 -8.86162 132.204 -188.536 132.205 -97.7888 60.1058 -188.536 60.1058 -189.572 GPRESSURE: 3620000 -0.882494 44.9527 -109.344 129.05 -101.514 -26.1101 -281.788 94.5797 -95.749 PRESSAVG: 3620000 -1.64296 -8.19798 -20.3808 -8.19799 42.7251 -2.89178 -20.3809 -2.89176 -50.4387 GPRESSAVG: 3620000 -1.84086 -8.59288 -20.334 -7.62218 42.662 -2.65681 -20.6603 -2.96802 -50.3112 TIMING: 3620000 CPU: 9928.11, 0.0025809/step Wall: 9928.11, 0.0025809/step, 0.989343 hours remaining, 209.972656 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: 3620000 656.7402 1794.3812 1731.7627 99.2650 -212158.7373 18269.1030 0.0000 0.0000 34578.6026 -155028.8824 299.8836 -189607.4851 -154935.4008 299.9866 -98.7409 -66.0487 563968.5573 -3.1188 -3.1634 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3620000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3620000 WRITING COORDINATES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3620000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 9932.23 LDB: ============== END OF LOAD BALANCING =============== 9932.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9932.23 LDB: ============= START OF LOAD BALANCING ============== 9932.49 LDB: Largest compute 5832 load 0.022620 is 19.0% of average load 0.119105 LDB: Average compute 0.001345 is 1.1% of average load 0.119105 LDB: TIME 9932.49 LOAD: AVG 0.119105 MAX 0.169552 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.34 MB LDB: TIME 9932.49 LOAD: AVG 0.119105 MAX 0.169552 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.34 MB LDB: TIME 9932.49 LOAD: AVG 0.119105 MAX 0.169552 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.34 MB LDB: ============== END OF LOAD BALANCING =============== 9932.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9932.5 PRESSURE: 3621000 -125.945 108.493 -129.102 108.491 38.2934 104.263 -129.103 104.262 16.8967 GPRESSURE: 3621000 -73.2313 64.6035 -79.7327 76.2826 25.1291 26.9504 -128.081 76.2574 65.2877 PRESSAVG: 3621000 -16.9477 11.8419 -13.8906 11.842 -12.6534 21.6613 -13.8906 21.6613 29.4356 GPRESSAVG: 3621000 -16.7497 12.1186 -14.0414 11.5745 -12.9227 21.4021 -13.6833 21.8053 29.3555 TIMING: 3621000 CPU: 9930.79, 0.00267925/step Wall: 9930.79, 0.00267925/step, 1.0263 hours remaining, 208.621094 MB of memory in use. ENERGY: 3621000 612.4502 1816.7522 1765.0541 105.4232 -212095.9026 18252.4672 0.0000 0.0000 34728.0138 -154815.7419 301.1793 -189543.7557 -154720.7785 300.3235 -23.5851 5.7285 562813.8733 -0.0552 -0.1056 PRESSURE: 3622000 -27.8745 -4.40591 -67.47 -4.40587 107.455 34.178 -67.4688 34.1758 -164.394 GPRESSURE: 3622000 -3.65061 -5.39721 -36.7014 12.4654 65.9164 7.10207 -74.2597 123.426 -56.2427 PRESSAVG: 3622000 8.02016 26.4932 3.83022 26.4932 -16.6006 15.3478 3.83019 15.3478 -7.73707 GPRESSAVG: 3622000 7.83369 26.2614 3.89892 26.9226 -16.3858 15.9 3.483 15.1128 -7.74822 TIMING: 3622000 CPU: 9933.36, 0.00257387/step Wall: 9933.36, 0.00257387/step, 0.985219 hours remaining, 208.621094 MB of memory in use. ENERGY: 3622000 611.6113 1784.8953 1726.7274 102.9282 -212218.8782 18138.4041 0.0000 0.0000 34668.9466 -155185.3654 300.6671 -189854.3119 -155087.6913 300.1863 -28.2711 2.0077 561875.9069 -5.4392 -5.4334 PRESSURE: 3623000 123.825 162.988 28.5949 162.989 110.833 33.1464 28.5944 33.1468 70.3087 GPRESSURE: 3623000 114.413 20.5356 8.0106 244.424 189.8 64.6525 -40.1459 -45.6553 96.3251 PRESSAVG: 3623000 21.2041 8.90316 -22.4698 8.90318 -29.6459 1.38219 -22.4698 1.38223 -1.22533 GPRESSAVG: 3623000 21.2564 8.73391 -21.9655 8.92342 -29.528 0.970931 -22.564 1.31422 -1.16295 TIMING: 3623000 CPU: 9935.93, 0.0025728/step Wall: 9935.93, 0.0025728/step, 0.984097 hours remaining, 208.621094 MB of memory in use. ENERGY: 3623000 588.6663 1791.2967 1734.4180 104.4338 -212290.0998 18282.5699 0.0000 0.0000 34482.4494 -155306.2656 299.0497 -189788.7151 -155209.6768 299.2005 101.6557 133.5126 561851.8786 -3.2224 -3.1449 PRESSURE: 3624000 -109.155 53.6575 45.0746 53.657 -117.828 -136.154 45.0745 -136.153 -169.027 GPRESSURE: 3624000 -27.8103 32.1463 35.5649 52.0932 -105.474 -170.733 87.2204 -162.991 -153.096 PRESSAVG: 3624000 7.53646 26.6921 -3.38341 26.6921 9.11385 -2.12598 -3.38344 -2.12599 -1.08736 GPRESSAVG: 3624000 7.51649 27.3197 -4.17108 26.5809 8.90114 -1.59558 -2.88904 -2.60134 -0.908958 TIMING: 3624000 CPU: 9938.5, 0.00257007/step Wall: 9938.5, 0.00257007/step, 0.982338 hours remaining, 208.621094 MB of memory in use. ENERGY: 3624000 594.4026 1757.0607 1747.8922 104.8824 -212048.4848 17995.0736 0.0000 0.0000 34558.7219 -155290.4514 299.7112 -189849.1733 -155188.9466 299.2223 -132.0031 -95.4599 562479.3699 5.1876 5.1696 LDB: ============= START OF LOAD BALANCING ============== 9942.53 LDB: ============== END OF LOAD BALANCING =============== 9942.53 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9942.53 LDB: ============= START OF LOAD BALANCING ============== 9942.79 LDB: Largest compute 5786 load 0.022153 is 18.6% of average load 0.119060 LDB: Average compute 0.001341 is 1.1% of average load 0.119060 LDB: TIME 9942.8 LOAD: AVG 0.11906 MAX 0.174083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.773 MB LDB: TIME 9942.8 LOAD: AVG 0.11906 MAX 0.174083 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: TIME 9942.8 LOAD: AVG 0.11906 MAX 0.174083 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9942.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9942.8 PRESSURE: 3625000 162.055 -32.5341 -42.2253 -32.5335 478.52 -16.4199 -42.2262 -16.4208 311.931 GPRESSURE: 3625000 185.59 -67.4216 -46.3289 -19.1487 512.546 -15.551 -71.6358 -92.8758 349.54 PRESSAVG: 3625000 -28.9168 -9.57979 4.53822 -9.57979 18.1364 -22.3908 4.53819 -22.3907 27.8023 GPRESSAVG: 3625000 -28.8973 -9.92301 4.98801 -9.56597 18.4519 -22.9448 4.15036 -21.9303 27.5232 TIMING: 3625000 CPU: 9941.09, 0.00258825/step Wall: 9941.09, 0.00258825/step, 0.988568 hours remaining, 209.761719 MB of memory in use. ENERGY: 3625000 616.5863 1784.1742 1742.1674 95.0002 -212561.2546 18744.1645 0.0000 0.0000 34439.1864 -155139.9757 298.6745 -189579.1621 -155048.0151 299.6029 317.5019 349.2251 561999.2027 5.6740 5.6926 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 96.8206 -141.009 -62.8607 -141.009 264.236 96.2497 -62.8593 96.2495 215.065 GPRESSURE: 3626000 155.519 -42.7001 1.40765 -213.077 282.718 20.1796 -53.2079 -15.3451 230.472 PRESSAVG: 3626000 -0.559482 -15.6783 -15.8558 -15.6783 12.066 7.76617 -15.8558 7.76618 -1.80993 GPRESSAVG: 3626000 -0.461284 -15.5518 -15.4403 -15.567 11.9486 7.81074 -15.9639 7.65993 -1.57496 TIMING: 3626000 CPU: 9943.69, 0.00259564/step Wall: 9943.69, 0.00259564/step, 0.990671 hours remaining, 209.761719 MB of memory in use. ENERGY: 3626000 614.4552 1765.1718 1728.1861 100.0700 -212490.4801 18460.0752 0.0000 0.0000 34509.8925 -155312.6293 299.2877 -189822.5218 -155227.7623 299.2912 192.0405 222.9030 560713.0814 3.2322 3.3041 PRESSURE: 3627000 17.5486 106.387 171.042 106.386 49.4407 82.617 171.042 82.6159 -226.392 GPRESSURE: 3627000 -12.9735 131.802 85.5865 21.2287 86.8372 99.4093 165.347 74.6563 -141.389 PRESSAVG: 3627000 -16.9863 -21.5653 8.51324 -21.5653 16.399 -11.2679 8.51325 -11.2679 6.24372 GPRESSAVG: 3627000 -16.7173 -21.3644 8.14569 -21.6256 16.0855 -10.9919 8.76246 -10.9156 6.2913 TIMING: 3627000 CPU: 9946.26, 0.00257595/step Wall: 9946.26, 0.00257595/step, 0.98244 hours remaining, 209.761719 MB of memory in use. ENERGY: 3627000 591.8461 1708.6494 1741.5709 109.3804 -211910.0798 18079.4875 0.0000 0.0000 34407.2479 -155271.8976 298.3975 -189679.1455 -155178.6821 299.4398 -53.1341 -22.5085 562541.7501 1.8855 1.8865 PRESSURE: 3628000 -64.98 77.2492 -105.834 77.2492 39.8851 -131.33 -105.834 -131.329 46.6207 GPRESSURE: 3628000 -14.4979 54.4552 -117.076 97.9856 38.3573 -183.94 -22.8809 -104.752 111.372 PRESSAVG: 3628000 -16.6584 47.633 20.5154 47.633 -2.62158 -19.5917 20.5154 -19.5917 44.503 GPRESSAVG: 3628000 -16.9081 47.7897 20.5576 47.4268 -2.12587 -19.2762 20.4364 -19.8547 44.4647 TIMING: 3628000 CPU: 9948.85, 0.00258586/step Wall: 9948.85, 0.00258586/step, 0.9855 hours remaining, 209.761719 MB of memory in use. ENERGY: 3628000 596.5264 1779.6867 1723.8332 86.1656 -212020.3960 18234.1734 0.0000 0.0000 34673.8575 -154926.1533 300.7097 -189600.0108 -154821.9019 299.4140 7.1753 45.0770 564883.4193 8.4077 8.4769 LDB: ============= START OF LOAD BALANCING ============== 9952.88 LDB: ============== END OF LOAD BALANCING =============== 9952.88 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9952.88 LDB: ============= START OF LOAD BALANCING ============== 9953.14 LDB: Largest compute 5786 load 0.021432 is 18.0% of average load 0.119067 LDB: Average compute 0.001340 is 1.1% of average load 0.119067 LDB: TIME 9953.15 LOAD: AVG 0.119067 MAX 0.170286 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 9953.15 LOAD: AVG 0.119067 MAX 0.170286 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: TIME 9953.15 LOAD: AVG 0.119067 MAX 0.170286 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9953.15 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9953.15 PRESSURE: 3629000 35.8783 -67.4475 79.4175 -67.4476 74.737 14.35 79.4169 14.3501 -13.2137 GPRESSURE: 3629000 3.50192 -189.329 86.7417 42.8866 113.982 -33.1641 34.8067 63.1225 63.1692 PRESSAVG: 3629000 -0.173756 3.40321 -1.68104 3.40317 -28.8901 -11.0129 -1.68103 -11.0129 32.2366 GPRESSAVG: 3629000 -0.00344852 3.15513 -1.6609 3.54283 -28.9782 -11.123 -2.01918 -11.137 32.1088 TIMING: 3629000 CPU: 9951.45, 0.00260197/step Wall: 9951.45, 0.00260197/step, 0.990916 hours remaining, 207.851562 MB of memory in use. ENERGY: 3629000 603.6962 1774.1114 1750.5441 103.6498 -212301.4952 18186.5135 0.0000 0.0000 34792.4371 -155090.5430 301.7381 -189882.9801 -154988.7911 300.0717 32.4672 60.2176 560393.5714 1.0576 1.0424 PRESSURE: 3630000 -69.3368 -86.6442 171.185 -86.6434 48.401 -83.087 171.185 -83.0865 -81.5149 GPRESSURE: 3630000 5.87247 -95.954 173.972 -63.6344 13.9687 -80.0555 170.506 -76.695 -17.9973 PRESSAVG: 3630000 26.334 -19.0287 19.448 -19.0288 -14.8885 -16.0406 19.448 -16.0406 -12.115 GPRESSAVG: 3630000 26.4346 -18.8096 19.47 -18.9765 -15.0766 -16.3461 19.5081 -15.8307 -12.0365 TIMING: 3630000 CPU: 9954.05, 0.00259587/step Wall: 9954.05, 0.00259587/step, 0.987871 hours remaining, 208.054688 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: 3630000 629.7307 1781.4692 1724.8756 100.1980 -212223.1143 18106.0665 0.0000 0.0000 34461.8375 -155418.9368 298.8709 -189880.7743 -155320.4181 299.6742 -34.1502 0.6146 560591.8073 -0.2232 -0.2262 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 -191.927 -44.9025 11.4961 -44.9045 -204.918 -18.5157 11.4975 -18.5164 -35.3686 GPRESSURE: 3631000 -151.212 -39.1303 -99.7436 -63.1021 -162.524 -65.4599 15.9345 -46.9272 -11.5174 PRESSAVG: 3631000 -12.8931 -34.8865 -4.94959 -34.8865 33.287 7.58168 -4.94959 7.58163 -12.9561 GPRESSAVG: 3631000 -13.011 -34.9119 -5.48208 -35.0479 33.2601 7.5215 -4.67717 7.48926 -12.8982 TIMING: 3631000 CPU: 9956.83, 0.00278615/step Wall: 9956.83, 0.00278615/step, 1.05951 hours remaining, 208.054688 MB of memory in use. ENERGY: 3631000 615.5700 1791.1295 1720.7151 92.4897 -211491.5704 17869.3592 0.0000 0.0000 34235.2873 -155167.0196 296.9062 -189402.3069 -155076.9840 299.4617 -144.0713 -108.4178 563128.8708 2.4793 2.4503 PRESSURE: 3632000 -16.117 -29.3388 -30.4629 -29.338 -330.123 52.9643 -30.462 52.9647 -141.134 GPRESSURE: 3632000 -8.25795 -123.528 -147.326 43.6314 -284.858 67.0445 -25.2092 77.9506 -100.082 PRESSAVG: 3632000 -18.9478 28.8398 -21.5456 28.8398 6.71888 -2.86177 -21.5456 -2.86175 9.40658 GPRESSAVG: 3632000 -18.942 28.1732 -21.0605 28.9329 6.70586 -2.68909 -21.9497 -3.16752 9.16441 TIMING: 3632000 CPU: 9959.41, 0.00257963/step Wall: 9959.41, 0.00257963/step, 0.980258 hours remaining, 208.054688 MB of memory in use. ENERGY: 3632000 613.1884 1750.0197 1739.7990 110.7547 -212300.4359 18178.4379 0.0000 0.0000 34515.8741 -155392.3622 299.3396 -189908.2362 -155296.0809 299.3999 -162.4580 -131.0659 562159.2357 -0.9408 -1.0239 LDB: ============= START OF LOAD BALANCING ============== 9963.45 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 9963.45 LDB: =============== DONE WITH MIGRATION ================ 9963.45 LDB: ============= START OF LOAD BALANCING ============== 9963.71 LDB: Largest compute 5786 load 0.021402 is 18.0% of average load 0.119140 LDB: Average compute 0.001340 is 1.1% of average load 0.119140 LDB: TIME 9963.71 LOAD: AVG 0.11914 MAX 0.174902 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.387 MB LDB: TIME 9963.71 LOAD: AVG 0.11914 MAX 0.174902 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.586 MB LDB: TIME 9963.71 LOAD: AVG 0.11914 MAX 0.174902 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.586 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9963.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9963.72 PRESSURE: 3633000 163.331 -50.3531 -116.592 -50.3532 90.5902 -100.415 -116.592 -100.416 11.8513 GPRESSURE: 3633000 241.268 -62.9956 -70.9282 -90.5548 116.171 -109.964 -119.456 -115.706 -1.51265 PRESSAVG: 3633000 -2.86831 19.2196 -24.8834 19.2197 4.51521 -4.86589 -24.8834 -4.86585 -15.0325 GPRESSAVG: 3633000 -2.59063 19.7124 -24.8123 19.3437 4.22083 -4.94564 -24.6525 -4.66545 -14.9429 TIMING: 3633000 CPU: 9962.02, 0.00260543/step Wall: 9962.02, 0.00260543/step, 0.989341 hours remaining, 209.644531 MB of memory in use. ENERGY: 3633000 608.5395 1782.6496 1690.7753 94.6663 -212229.9138 18331.0877 0.0000 0.0000 34518.1087 -155204.0866 299.3589 -189722.1954 -155114.2306 299.1336 88.5908 118.6419 561846.7913 -4.4619 -4.4376 PRESSURE: 3634000 -234.148 -173.262 -7.53574 -173.262 3.05988 -55.8519 -7.5359 -55.851 -362.446 GPRESSURE: 3634000 -188.901 -98.7685 125.474 -224.019 47.9907 -153.616 -67.4551 -2.09854 -344.644 PRESSAVG: 3634000 34.5487 -19.8432 -26.3947 -19.8432 -13.6115 16.6979 -26.3947 16.698 -0.71428 GPRESSAVG: 3634000 34.515 -20.0028 -26.5172 -19.9073 -13.5491 16.8043 -26.1045 16.7954 -0.829933 TIMING: 3634000 CPU: 9964.61, 0.00259035/step Wall: 9964.61, 0.00259035/step, 0.982892 hours remaining, 209.847656 MB of memory in use. ENERGY: 3634000 623.9892 1803.7998 1736.4001 90.9893 -211790.8840 18026.2698 0.0000 0.0000 34511.7384 -154997.6974 299.3037 -189509.4358 -154905.6457 300.0900 -197.8449 -161.8514 564339.6843 6.7410 6.7120 PRESSURE: 3635000 -122.478 16.616 -137.378 16.6169 73.2538 139.424 -137.377 139.423 -302.791 GPRESSURE: 3635000 -84.7555 -9.34274 -141.848 65.033 96.7723 96.9055 -55.4575 119.757 -278.467 PRESSAVG: 3635000 29.2797 -26.0576 -22.0844 -26.0576 -33.7701 -15.0844 -22.0844 -15.0844 1.84645 GPRESSAVG: 3635000 29.4964 -25.7195 -21.7257 -26.1147 -33.7341 -15.3377 -22.4256 -14.8633 1.88272 TIMING: 3635000 CPU: 9967.2, 0.00258938/step Wall: 9967.2, 0.00258938/step, 0.981807 hours remaining, 209.847656 MB of memory in use. ENERGY: 3635000 607.9166 1711.7105 1740.5718 110.0083 -211834.6133 17982.9513 0.0000 0.0000 34679.6804 -155001.7744 300.7602 -189681.4547 -154911.1356 299.9718 -117.3382 -88.8168 560189.9723 -0.8813 -0.7850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3635000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3635000 WRITING COORDINATES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3636000 -200.878 -133.293 91.87 -133.294 79.5161 -122.29 91.8704 -122.291 -49.362 GPRESSURE: 3636000 -210.898 -86.6478 13.5481 -192.69 117.697 -114.575 118.5 -72.9285 13.8099 PRESSAVG: 3636000 3.59895 2.15226 -4.28142 2.15225 -0.908176 -15.2967 -4.28142 -15.2967 15.1434 GPRESSAVG: 3636000 3.47912 1.92787 -4.66916 2.05246 -0.584432 -14.9719 -4.39142 -15.7837 14.915 TIMING: 3636000 CPU: 9969.81, 0.00261603/step Wall: 9969.81, 0.00261603/step, 0.991183 hours remaining, 209.972656 MB of memory in use. ENERGY: 3636000 610.2317 1798.2184 1695.8253 89.5345 -211774.6657 17957.7596 0.0000 0.0000 34593.0299 -155030.0663 300.0087 -189623.0961 -154934.6565 299.8298 -56.9079 -26.4636 561312.4938 5.9447 5.9366 LDB: ============= START OF LOAD BALANCING ============== 9973.84 LDB: ============== END OF LOAD BALANCING =============== 9973.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9973.84 LDB: ============= START OF LOAD BALANCING ============== 9974.1 LDB: Largest compute 5786 load 0.022165 is 18.6% of average load 0.119047 LDB: Average compute 0.001343 is 1.1% of average load 0.119047 LDB: TIME 9974.11 LOAD: AVG 0.119047 MAX 0.172155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.414 MB LDB: TIME 9974.11 LOAD: AVG 0.119047 MAX 0.172155 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: TIME 9974.11 LOAD: AVG 0.119047 MAX 0.172155 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.492 MB LDB: ============== END OF LOAD BALANCING =============== 9974.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9974.11 PRESSURE: 3637000 -92.0144 -73.1595 -204.058 -73.1588 191.588 200.743 -204.058 200.743 -65.4443 GPRESSURE: 3637000 -74.4529 -51.13 -165.423 -68.8 186.177 349.412 -216.606 69.3681 18.1551 PRESSAVG: 3637000 -8.51508 -15.3571 0.637705 -15.3571 -6.10449 38.4044 0.637684 38.4044 16.8973 GPRESSAVG: 3637000 -8.60773 -15.4966 0.532174 -14.9884 -6.27702 37.9657 0.682776 38.5589 17.0453 TIMING: 3637000 CPU: 9972.41, 0.00259229/step Wall: 9972.41, 0.00259229/step, 0.981471 hours remaining, 210.277344 MB of memory in use. ENERGY: 3637000 594.3422 1732.8602 1740.6873 105.9750 -212211.9401 18245.4459 0.0000 0.0000 34797.7968 -154994.8327 301.7845 -189792.6295 -154904.3551 300.1944 11.3765 43.2931 561003.6785 0.7593 0.7202 PRESSURE: 3638000 -80.3347 47.2595 -18.1068 47.26 -50.34 38.77 -18.1064 38.7698 -295.395 GPRESSURE: 3638000 -79.416 29.1899 -154.97 72.8983 -36.5957 44.4901 15.7984 -46.2218 -212.951 PRESSAVG: 3638000 -0.975056 -35.4907 -35.4695 -35.4907 -17.3607 2.38425 -35.4695 2.38424 32.0103 GPRESSAVG: 3638000 -1.01354 -35.105 -35.3261 -36.0191 -17.2494 2.93078 -35.6077 2.34865 32.0871 TIMING: 3638000 CPU: 9975, 0.00259242/step Wall: 9975, 0.00259242/step, 0.9808 hours remaining, 210.480469 MB of memory in use. ENERGY: 3638000 598.1780 1743.8203 1718.2909 96.3525 -212385.0300 18165.7276 0.0000 0.0000 34555.6040 -155507.0567 299.6841 -190062.6608 -155406.9701 299.5575 -142.0233 -109.6542 561349.9663 4.5582 4.6080 PRESSURE: 3639000 -72.031 162.065 -179.908 162.065 -18.1367 -9.89715 -179.907 -9.89749 97.8893 GPRESSURE: 3639000 -26.1671 48.7262 -269.432 234.886 -2.88461 -41.6443 -109.042 -30.5831 135.472 PRESSAVG: 3639000 9.59989 -21.616 -19.1769 -21.616 -24.9082 -11.8565 -19.1769 -11.8565 -2.96777 GPRESSAVG: 3639000 9.54571 -21.6468 -19.0159 -20.9725 -25.0519 -12.1848 -19.139 -11.7532 -2.69574 TIMING: 3639000 CPU: 9977.58, 0.00258151/step Wall: 9977.58, 0.00258151/step, 0.975954 hours remaining, 210.480469 MB of memory in use. ENERGY: 3639000 588.3320 1766.2414 1754.6001 98.1052 -212844.3528 18444.9994 0.0000 0.0000 34365.6092 -155826.4655 298.0364 -190192.0747 -155723.4285 298.1227 2.5739 35.4735 561936.2281 -6.0920 -6.0673 PRESSURE: 3640000 -65.5632 61.1864 144.296 61.1866 -63.596 -74.3076 144.296 -74.3061 24.8723 GPRESSURE: 3640000 -13.0668 105.824 206.406 27.7025 -49.6258 -142.871 134.299 -64.9979 59.6682 PRESSAVG: 3640000 12.7129 3.23758 -10.3559 3.2376 -10.1083 31.955 -10.3559 31.955 8.42749 GPRESSAVG: 3640000 13.0853 3.22169 -10.8393 2.8589 -10.2132 32.2429 -9.95599 31.7073 8.30872 TIMING: 3640000 CPU: 9980.17, 0.00259259/step Wall: 9980.17, 0.00259259/step, 0.979423 hours remaining, 210.480469 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: 3640000 597.0332 1803.5655 1731.4164 102.8068 -212160.9496 17959.7507 0.0000 0.0000 34284.1054 -155682.2716 297.3295 -189966.3770 -155595.7918 297.7902 -34.7623 -1.0081 558793.0559 3.6774 3.7269 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 ============== 9984.32 LDB: ============== END OF LOAD BALANCING =============== 9984.32 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9984.32 LDB: ============= START OF LOAD BALANCING ============== 9984.58 LDB: Largest compute 5832 load 0.021071 is 17.7% of average load 0.119066 LDB: Average compute 0.001341 is 1.1% of average load 0.119066 LDB: TIME 9984.58 LOAD: AVG 0.119066 MAX 0.171001 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 9984.58 LOAD: AVG 0.119066 MAX 0.171001 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: TIME 9984.58 LOAD: AVG 0.119066 MAX 0.171001 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 9984.58 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9984.59 PRESSURE: 3641000 -56.6542 -51.2665 128.934 -51.2655 -93.1331 8.94874 128.933 8.94871 -61.0815 GPRESSURE: 3641000 -0.645199 -26.6788 6.3894 -105.115 -133.46 -32.6312 139.413 68.3335 8.04602 PRESSAVG: 3641000 -17.0038 -10.9442 -15.517 -10.9442 4.54343 20.6687 -15.517 20.6687 20.9799 GPRESSAVG: 3641000 -17.1995 -11.1077 -15.08 -10.6863 4.79046 19.8991 -15.6483 21.2944 20.868 TIMING: 3641000 CPU: 9982.88, 0.00270939/step Wall: 9982.88, 0.00270939/step, 1.02279 hours remaining, 208.488281 MB of memory in use. ENERGY: 3641000 565.4416 1768.4204 1758.5809 108.2849 -211693.9791 17917.9492 0.0000 0.0000 34252.4291 -155322.8730 297.0548 -189575.3021 -155235.0723 297.8712 -70.2896 -42.0196 561173.5770 2.8399 2.8197 PRESSURE: 3642000 -183.488 -0.225647 164.344 -0.226384 107.044 -84.4128 164.344 -84.4157 100.76 GPRESSURE: 3642000 -134.635 -44.7581 215.19 -22.1459 121.43 -52.7254 145.92 -93.3316 138.558 PRESSAVG: 3642000 -6.21477 5.33903 11.293 5.33902 7.24107 26.5854 11.293 26.5854 18.0871 GPRESSAVG: 3642000 -6.08777 5.65973 11.2385 5.39002 7.14907 27.3401 10.6805 26.031 18.2124 TIMING: 3642000 CPU: 9985.46, 0.00257938/step Wall: 9985.46, 0.00257938/step, 0.973 hours remaining, 208.488281 MB of memory in use. ENERGY: 3642000 558.7730 1739.9485 1737.4546 105.6052 -212102.3597 18260.0230 0.0000 0.0000 34525.2219 -155175.3336 299.4206 -189700.5556 -155083.6240 299.8213 8.1053 41.7843 561620.0621 6.3711 6.4246 PRESSURE: 3643000 -30.97 92.997 32.792 92.9969 18.5645 -109.76 32.7927 -109.76 86.341 GPRESSURE: 3643000 32.4811 129.211 16.8415 78.0377 54.8646 -71.326 -0.0061384 -186.532 84.423 PRESSAVG: 3643000 2.52537 6.43066 1.85148 6.43066 -24.8327 -6.72334 1.85144 -6.72335 22.3455 GPRESSAVG: 3643000 2.45839 6.46482 1.83044 6.48848 -24.6899 -6.93468 1.72419 -6.44215 22.4162 TIMING: 3643000 CPU: 9988.04, 0.0025824/step Wall: 9988.04, 0.0025824/step, 0.973423 hours remaining, 208.488281 MB of memory in use. ENERGY: 3643000 612.7322 1783.7696 1691.0591 91.2296 -212369.2699 18415.9763 0.0000 0.0000 34425.0499 -155349.4531 298.5519 -189774.5030 -155256.7350 299.4801 24.6452 57.2562 562095.5081 0.0127 0.0616 PRESSURE: 3644000 24.5251 93.6072 -103.617 93.6078 -190.795 -213.693 -103.617 -213.693 -212.035 GPRESSURE: 3644000 53.0698 94.2093 -9.06584 39.8476 -199.732 -179.092 -86.3647 -196.677 -133.408 PRESSAVG: 3644000 13.1078 -11.4553 -10.7777 -11.4553 -26.3232 12.59 -10.7777 12.5899 14.6672 GPRESSAVG: 3644000 13.154 -11.6036 -11.3913 -12.0968 -26.2837 12.3071 -9.87228 12.8829 14.6157 TIMING: 3644000 CPU: 9990.62, 0.00257349/step Wall: 9990.62, 0.00257349/step, 0.969348 hours remaining, 208.488281 MB of memory in use. ENERGY: 3644000 606.6804 1769.2026 1740.1747 102.5224 -211840.2945 17925.0652 0.0000 0.0000 34483.4070 -155213.2422 299.0580 -189696.6491 -155118.5599 299.5286 -126.1018 -93.3567 561254.4009 0.4840 0.4953 LDB: ============= START OF LOAD BALANCING ============== 9994.64 LDB: ============== END OF LOAD BALANCING =============== 9994.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9994.65 LDB: ============= START OF LOAD BALANCING ============== 9994.9 LDB: Largest compute 5832 load 0.022021 is 18.5% of average load 0.119152 LDB: Average compute 0.001344 is 1.1% of average load 0.119152 LDB: TIME 9994.91 LOAD: AVG 0.119152 MAX 0.172419 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.672 MB LDB: TIME 9994.91 LOAD: AVG 0.119152 MAX 0.172419 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 9994.91 LOAD: AVG 0.119152 MAX 0.172419 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: ============== END OF LOAD BALANCING =============== 9994.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 9994.91 PRESSURE: 3645000 -24.1693 -101.155 -1.33828 -101.156 99.7471 96.0496 -1.33806 96.0488 5.41909 GPRESSURE: 3645000 -29.9465 -17.4219 -72.8624 -40.8403 211.457 125.548 17.7883 12.686 -9.78148 PRESSAVG: 3645000 21.7761 3.94039 8.27397 3.94039 -22.2373 0.894402 8.27398 0.894426 9.79517 GPRESSAVG: 3645000 21.7957 4.14854 8.47786 4.53303 -22.2224 1.50338 8.37288 0.254519 9.84094 TIMING: 3645000 CPU: 9993.21, 0.00259573/step Wall: 9993.21, 0.00259573/step, 0.977002 hours remaining, 209.960938 MB of memory in use. ENERGY: 3645000 602.2513 1787.1786 1736.8464 98.6152 -212294.8103 18409.0606 0.0000 0.0000 34442.9655 -155217.8927 298.7073 -189660.8582 -155121.1520 299.4780 26.9990 57.2429 563741.1208 3.1113 3.1381 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 157.871 19.3231 110.463 19.3218 -160.765 -148.398 110.462 -148.396 -66.5856 GPRESSURE: 3646000 197.732 -75.6342 190.134 71.9774 -130.471 -180.025 45.6602 -124.214 -34.4026 PRESSAVG: 3646000 51.5085 -13.2337 -6.39841 -13.2337 -34.085 16.9961 -6.39837 16.9961 -30.9979 GPRESSAVG: 3646000 51.5303 -13.4091 -5.8079 -13.1624 -34.224 16.7034 -6.82916 17.3605 -30.8324 TIMING: 3646000 CPU: 9995.83, 0.0026136/step Wall: 9995.83, 0.0026136/step, 0.983006 hours remaining, 210.164062 MB of memory in use. ENERGY: 3646000 570.0708 1806.7531 1725.9466 90.9946 -212342.8064 18438.0003 0.0000 0.0000 34693.0163 -155018.0246 300.8758 -189711.0409 -154921.6738 299.5384 -23.1599 10.9527 563506.1880 -4.5248 -4.5087 PRESSURE: 3647000 158.81 79.2963 37.1853 79.2966 236.373 -128.19 37.1863 -128.191 28.1713 GPRESSURE: 3647000 215.024 30.0805 8.22992 182.614 245.888 -64.978 114.522 -163.006 52.7277 PRESSAVG: 3647000 -1.65877 -20.0809 -5.59724 -20.0809 4.05124 12.8 -5.59724 12.8 -10.778 GPRESSAVG: 3647000 -1.57047 -19.8609 -6.40863 -20.4473 3.8863 12.7285 -5.01208 12.9534 -10.7353 TIMING: 3647000 CPU: 9998.41, 0.00258024/step Wall: 9998.41, 0.00258024/step, 0.969739 hours remaining, 210.164062 MB of memory in use. ENERGY: 3647000 590.9532 1848.8468 1714.3968 104.5213 -212197.9178 18390.8807 0.0000 0.0000 34572.0481 -154976.2709 299.8267 -189548.3190 -154881.2592 299.9269 141.1182 171.2132 562097.2719 -2.7952 -2.8065 PRESSURE: 3648000 113.664 -156.873 -248.395 -156.873 -25.7522 -56.4247 -248.394 -56.4263 110.585 GPRESSURE: 3648000 154.509 -119.93 -249.261 -196.28 -10.8311 -91.9574 -305.3 -43.8214 167.335 PRESSAVG: 3648000 8.89218 -13.1277 -3.93504 -13.1277 8.26881 -26.2136 -3.93504 -26.2137 -24.2332 GPRESSAVG: 3648000 9.08622 -13.3038 -3.47601 -12.863 8.47734 -26.3167 -4.25055 -25.9648 -24.2963 TIMING: 3648000 CPU: 10001, 0.00256855/step Wall: 10001, 0.00256855/step, 0.964632 hours remaining, 210.164062 MB of memory in use. ENERGY: 3648000 591.2637 1822.8539 1717.3472 102.1397 -212401.0587 18224.3348 0.0000 0.0000 34550.9644 -155392.1549 299.6439 -189943.1193 -155298.6636 300.4155 66.1658 103.6711 560532.1156 -2.3574 -2.2442 LDB: ============= START OF LOAD BALANCING ============== 10005 LDB: ============== END OF LOAD BALANCING =============== 10005 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10005 LDB: ============= START OF LOAD BALANCING ============== 10005.3 LDB: Largest compute 5786 load 0.020986 is 17.6% of average load 0.119060 LDB: Average compute 0.001337 is 1.1% of average load 0.119060 LDB: TIME 10005.3 LOAD: AVG 0.11906 MAX 0.175076 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.762 MB LDB: TIME 10005.3 LOAD: AVG 0.11906 MAX 0.175076 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: TIME 10005.3 LOAD: AVG 0.11906 MAX 0.175076 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: ============== END OF LOAD BALANCING =============== 10005.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10005.3 PRESSURE: 3649000 -125.246 -60.396 -17.7087 -60.3961 -202.882 44.8775 -17.7089 44.8766 5.55517 GPRESSURE: 3649000 -81.0478 -109.939 -35.1095 -13.7254 -202.178 38.2383 -25.0385 -67.4117 48.1042 PRESSAVG: 3649000 11.0861 -9.42186 7.62347 -9.42193 28.964 -15.3409 7.62347 -15.3409 -21.5665 GPRESSAVG: 3649000 11.0002 -9.15005 7.26605 -9.31673 28.8875 -15.5312 7.97201 -15.7625 -21.6298 TIMING: 3649000 CPU: 10003.6, 0.00258566/step Wall: 10003.6, 0.00258566/step, 0.970339 hours remaining, 209.644531 MB of memory in use. ENERGY: 3649000 615.5206 1752.6406 1739.7987 103.5433 -212173.3633 18153.0691 0.0000 0.0000 34413.7174 -155395.0736 298.4536 -189808.7910 -155298.4572 299.7786 -107.5243 -78.3738 560966.1103 6.1612 6.0860 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 -158.504 94.6945 -136.697 94.6955 -46.6431 -113.899 -136.698 -113.901 17.0402 GPRESSURE: 3650000 -77.0282 56.3413 -128.613 125.286 -60.9656 -90.2563 -120.658 -135.569 53.6947 PRESSAVG: 3650000 28.4286 -49.6575 13.3359 -49.6575 -35.0476 -30.6134 13.3359 -30.6134 -5.01632 GPRESSAVG: 3650000 28.5812 -50.0096 13.4029 -49.4634 -35.1853 -30.5351 13.2908 -30.5145 -5.13207 TIMING: 3650000 CPU: 10006.2, 0.00259329/step Wall: 10006.2, 0.00259329/step, 0.972482 hours remaining, 209.972656 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: 3650000 603.6459 1779.3012 1701.4313 90.6164 -212206.7250 18139.0625 0.0000 0.0000 34617.3109 -155275.3567 300.2193 -189892.6676 -155181.0646 299.2982 -62.7025 -28.0997 562613.9592 -3.8784 -3.9120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3650000 PRESSURE: 3651000 236.474 -40.8316 -91.1636 -40.8319 149.674 2.05701 -91.1631 2.05785 174.069 GPRESSURE: 3651000 232.434 -68.0077 -94.928 -20.1046 180.667 32.6474 -105.896 51.097 251.913 PRESSAVG: 3651000 21.5028 -3.14328 41.5651 -3.14324 -28.0549 24.8004 41.5651 24.8003 12.7859 GPRESSAVG: 3651000 21.3407 -2.91454 41.7908 -3.29541 -27.7647 25.4265 41.2814 24.6508 12.6533 TIMING: 3651000 CPU: 10008.7, 0.00257043/step Wall: 10008.7, 0.00257043/step, 0.963197 hours remaining, 209.972656 MB of memory in use. ENERGY: 3651000 565.7259 1849.4690 1724.2933 86.2677 -212389.5061 18523.5684 0.0000 0.0000 34626.2344 -155013.9474 300.2967 -189640.1818 -154922.4969 300.0155 186.7389 221.6713 561118.1887 2.0779 2.0765 PRESSURE: 3652000 -221.436 -56.6125 -53.6396 -56.6119 118.801 -158.215 -53.6392 -158.216 -30.4914 GPRESSURE: 3652000 -161.224 4.31325 14.0823 -114.222 121.709 -135.701 -59.2216 -86.4992 1.95753 PRESSAVG: 3652000 -30.5114 17.3993 -14.256 17.3994 -9.86077 -1.83331 -14.256 -1.83335 15.8169 GPRESSAVG: 3652000 -30.8634 17.4672 -14.2825 17.1065 -10.0034 -2.04274 -14.1827 -1.37927 16.0729 TIMING: 3652000 CPU: 10011.3, 0.00257912/step Wall: 10011.3, 0.00257912/step, 0.965738 hours remaining, 209.972656 MB of memory in use. ENERGY: 3652000 572.1450 1802.9958 1740.2278 103.7085 -211991.6212 18095.8221 0.0000 0.0000 34733.3793 -154943.3427 301.2259 -189676.7220 -154838.9927 299.9939 -44.3755 -12.5189 561887.1187 -8.1851 -8.2646 LDB: ============= START OF LOAD BALANCING ============== 10015.3 LDB: ============== END OF LOAD BALANCING =============== 10015.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10015.3 LDB: ============= START OF LOAD BALANCING ============== 10015.6 LDB: Largest compute 5786 load 0.020884 is 17.5% of average load 0.119124 LDB: Average compute 0.001337 is 1.1% of average load 0.119124 LDB: TIME 10015.6 LOAD: AVG 0.119124 MAX 0.177712 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.477 MB LDB: TIME 10015.6 LOAD: AVG 0.119124 MAX 0.177712 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: TIME 10015.6 LOAD: AVG 0.119124 MAX 0.177712 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10015.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10015.6 PRESSURE: 3653000 -39.7321 175.031 -169.422 175.031 -137.956 -204.568 -169.423 -204.569 232.245 GPRESSURE: 3653000 10.808 156.813 -211.8 188.48 -108.445 -306.15 -74.1631 -173.902 254.927 PRESSAVG: 3653000 7.21058 20.6788 29.7338 20.6788 16.5898 -0.730179 29.7338 -0.730184 -7.4172 GPRESSAVG: 3653000 7.33841 20.5684 29.9708 20.945 16.4075 -1.13797 29.5288 -0.860093 -7.40059 TIMING: 3653000 CPU: 10013.9, 0.00260342/step Wall: 10013.9, 0.00260342/step, 0.974111 hours remaining, 209.246094 MB of memory in use. ENERGY: 3653000 598.0207 1768.1927 1765.2771 97.2752 -211939.5474 18038.2720 0.0000 0.0000 34540.5874 -155131.9223 299.5539 -189672.5097 -155041.6301 300.5131 18.1857 52.4300 561592.2991 5.4611 5.4484 PRESSURE: 3654000 107.31 -19.3317 -109.707 -19.3328 201.215 -128.116 -109.707 -128.114 -161.451 GPRESSURE: 3654000 128.485 128.44 -97.2167 -88.338 223.416 -101.326 -137.962 -138.982 -105.099 PRESSAVG: 3654000 -16.5105 9.26887 2.27097 9.2689 -32.9628 14.5563 2.27095 14.5563 43.6851 GPRESSAVG: 3654000 -16.4552 9.98195 2.36146 8.93582 -33.0136 14.8104 2.40581 14.467 43.7688 TIMING: 3654000 CPU: 10016.5, 0.00258181/step Wall: 10016.5, 0.00258181/step, 0.965309 hours remaining, 209.445312 MB of memory in use. ENERGY: 3654000 596.0581 1832.4974 1733.8782 107.5896 -212123.8236 18319.6865 0.0000 0.0000 34569.8744 -154964.2393 299.8079 -189534.1138 -154871.2561 300.1950 49.0246 82.2672 562164.9551 -1.9294 -1.9000 PRESSURE: 3655000 77.3831 -9.54251 -58.9465 -9.54232 -199.712 0.549198 -58.9466 0.55048 -183.167 GPRESSURE: 3655000 78.4908 -23.593 -63.5634 -48.1941 -134.56 -95.6344 22.4529 72.5347 -149.249 PRESSAVG: 3655000 21.7729 19.5373 -17.7264 19.5373 3.95369 -22.3287 -17.7264 -22.3287 -22.4513 GPRESSAVG: 3655000 21.6942 18.8567 -17.8441 19.9429 4.21887 -22.4834 -17.9136 -21.7937 -22.5765 TIMING: 3655000 CPU: 10019.1, 0.00259932/step Wall: 10019.1, 0.00259932/step, 0.971133 hours remaining, 209.445312 MB of memory in use. ENERGY: 3655000 612.3116 1757.1650 1722.8184 92.9078 -211910.7926 18065.5995 0.0000 0.0000 34341.6640 -155318.3262 297.8287 -189659.9902 -155221.2559 299.6934 -101.8318 -68.4394 561862.7263 1.0918 1.1122 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3655000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3655000 WRITING COORDINATES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3656000 129.024 -41.6154 108.847 -41.6176 -316.506 52.8063 108.847 52.8067 52.3782 GPRESSURE: 3656000 144.913 21.8267 94.858 -26.5821 -251.764 83.6343 143.393 -36.431 78.1635 PRESSAVG: 3656000 4.97289 -9.30731 22.7043 -9.30736 -12.5738 0.968551 22.7043 0.968549 12.2911 GPRESSAVG: 3656000 4.99277 -9.04861 22.9854 -9.45679 -12.5005 0.705968 22.6508 0.944906 12.3454 TIMING: 3656000 CPU: 10021.8, 0.00266705/step Wall: 10021.8, 0.00266705/step, 0.995699 hours remaining, 209.445312 MB of memory in use. ENERGY: 3656000 588.1404 1838.1189 1729.1303 109.1001 -211941.6893 18132.3411 0.0000 0.0000 34402.1169 -155142.7416 298.3530 -189544.8585 -155054.9751 298.6637 -45.0347 -9.5622 562374.5124 1.5634 1.6126 LDB: ============= START OF LOAD BALANCING ============== 10025.8 LDB: ============== END OF LOAD BALANCING =============== 10025.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10025.8 LDB: ============= START OF LOAD BALANCING ============== 10026.1 LDB: Largest compute 5786 load 0.021510 is 18.1% of average load 0.119061 LDB: Average compute 0.001342 is 1.1% of average load 0.119061 LDB: TIME 10026.1 LOAD: AVG 0.119061 MAX 0.177254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.918 MB LDB: TIME 10026.1 LOAD: AVG 0.119061 MAX 0.177254 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: TIME 10026.1 LOAD: AVG 0.119061 MAX 0.177254 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.988 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10026.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10026.1 PRESSURE: 3657000 -264.868 102.762 -115.829 102.762 -98.2844 -35.6856 -115.831 -35.6876 -101.39 GPRESSURE: 3657000 -230.929 65.3253 -106.497 80.3953 -42.7445 -77.9786 -184.391 76.1237 -84.9233 PRESSAVG: 3657000 13.3526 3.57224 -17.4247 3.57225 -34.3165 -3.62377 -17.4247 -3.62378 14.698 GPRESSAVG: 3657000 13.4411 3.9099 -17.5381 3.47066 -34.3525 -3.34215 -17.1003 -3.70423 14.801 TIMING: 3657000 CPU: 10024.4, 0.0026077/step Wall: 10024.4, 0.0026077/step, 0.972816 hours remaining, 209.511719 MB of memory in use. ENERGY: 3657000 633.9547 1779.3307 1739.5898 96.4784 -211738.9551 17938.1387 0.0000 0.0000 34428.8305 -155122.6323 298.5847 -189551.4628 -155032.6111 300.0561 -154.8474 -119.5324 563065.2438 -2.0886 -2.0368 PRESSURE: 3658000 -125.712 -146.127 -52.6634 -146.127 55.2566 132.002 -52.6633 132.004 -114.094 GPRESSURE: 3658000 -114.803 -167.889 -73.2158 -90.4633 105.925 26.6447 -117.253 138.404 -81.7069 PRESSAVG: 3658000 5.99768 39.425 1.76094 39.425 -4.38464 19.019 1.76094 19.019 2.41408 GPRESSAVG: 3658000 6.2437 39.1785 1.81783 39.6754 -4.24441 19.0437 2.07415 18.9715 2.26467 TIMING: 3658000 CPU: 10026.9, 0.00258234/step Wall: 10026.9, 0.00258234/step, 0.962637 hours remaining, 209.511719 MB of memory in use. ENERGY: 3658000 586.4009 1773.7171 1752.9847 107.5967 -212245.7982 18141.5178 0.0000 0.0000 34713.1290 -155170.4520 301.0503 -189883.5810 -155069.8911 299.3080 -61.5164 -30.1949 561957.6850 1.3424 1.4213 PRESSURE: 3659000 81.772 -2.21064 -104.347 -2.20942 -9.36705 -49.3144 -104.347 -49.315 -14.6595 GPRESSURE: 3659000 141.667 53.7043 -69.573 -4.01271 23.4519 -76.5923 -166.151 -57.0366 -8.50249 PRESSAVG: 3659000 9.31751 -0.580502 21.1207 -0.580529 -2.96304 5.97552 21.1207 5.97548 -10.2018 GPRESSAVG: 3659000 9.33706 -0.486648 21.0895 -0.349999 -2.89081 5.59664 20.7014 6.16361 -9.93107 TIMING: 3659000 CPU: 10029.5, 0.00257819/step Wall: 10029.5, 0.00257819/step, 0.960375 hours remaining, 209.511719 MB of memory in use. ENERGY: 3659000 610.3877 1812.9003 1717.7213 98.2217 -211899.1052 18114.2718 0.0000 0.0000 34604.5873 -154941.0151 300.1089 -189545.6024 -154854.4380 299.9029 19.2485 52.2054 560826.9919 -1.2824 -1.1616 PRESSURE: 3660000 -45.7893 11.298 -151.46 11.2974 -70.5118 -63.4611 -151.46 -63.461 -99.7386 GPRESSURE: 3660000 13.2627 42.3038 -182.569 56.6395 -45.2682 1.28305 -113.012 -27.8725 -73.6704 PRESSAVG: 3660000 35.4985 6.75316 -18.9563 6.75313 -15.1024 9.60056 -18.9563 9.60051 -17.8665 GPRESSAVG: 3660000 35.5941 6.94722 -18.9014 6.08196 -14.8761 9.47899 -18.9546 9.27389 -18.0447 TIMING: 3660000 CPU: 10032.1, 0.00257736/step Wall: 10032.1, 0.00257736/step, 0.95935 hours remaining, 209.511719 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: 3660000 596.9509 1797.5072 1741.2062 99.6146 -211577.7817 18030.5258 0.0000 0.0000 34534.0424 -154777.9346 299.4971 -189311.9770 -154690.4752 300.7223 -72.0132 -35.2253 563283.4243 0.8432 0.8911 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 ============== 10036.3 LDB: ============== END OF LOAD BALANCING =============== 10036.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10036.3 LDB: ============= START OF LOAD BALANCING ============== 10036.6 LDB: Largest compute 5832 load 0.022409 is 18.8% of average load 0.119095 LDB: Average compute 0.001340 is 1.1% of average load 0.119095 LDB: TIME 10036.6 LOAD: AVG 0.119095 MAX 0.175065 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.66 MB LDB: TIME 10036.6 LOAD: AVG 0.119095 MAX 0.175065 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: TIME 10036.6 LOAD: AVG 0.119095 MAX 0.175065 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.68 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10036.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10036.6 PRESSURE: 3661000 -13.1132 20.8183 42.2167 20.819 -182.133 -216.798 42.2155 -216.798 -114.785 GPRESSURE: 3661000 13.8933 3.71857 112.683 21.4835 -91.8225 -141.435 10.6194 -159.568 -137.06 PRESSAVG: 3661000 -22.4699 4.64988 -15.9394 4.6499 -4.82432 -8.91325 -15.9394 -8.91328 28.6758 GPRESSAVG: 3661000 -22.4492 4.0677 -15.4485 5.69687 -4.72459 -8.85716 -16.5604 -9.07483 28.9005 TIMING: 3661000 CPU: 10034.9, 0.00276441/step Wall: 10034.9, 0.00276441/step, 1.02821 hours remaining, 208.734375 MB of memory in use. ENERGY: 3661000 568.8553 1722.1244 1727.3546 110.8417 -211771.6328 18068.8244 0.0000 0.0000 34429.3815 -155144.2509 298.5895 -189573.6324 -155052.8609 299.8590 -103.3438 -71.6630 562596.8916 0.4605 0.5756 PRESSURE: 3662000 -215.739 -132.742 7.28374 -132.742 90.8938 7.48885 7.28419 7.48853 -19.0549 GPRESSURE: 3662000 -164.422 -84.236 -2.19037 -132.595 119.939 -14.0214 20.8684 -0.874135 -1.73907 PRESSAVG: 3662000 -14.8431 -1.98441 -18.3139 -1.9844 11.9531 -1.80967 -18.3139 -1.80965 -5.20437 GPRESSAVG: 3662000 -14.7599 -2.16569 -18.9746 -2.63702 12.0421 -2.30099 -18.0319 -1.28851 -5.13007 TIMING: 3662000 CPU: 10037.4, 0.00257664/step Wall: 10037.4, 0.00257664/step, 0.957652 hours remaining, 208.734375 MB of memory in use. ENERGY: 3662000 600.3193 1873.7577 1750.9675 111.9322 -212211.2820 18218.8318 0.0000 0.0000 34516.6855 -155138.7881 299.3466 -189655.4736 -155049.2639 299.9310 -47.9667 -15.4072 561789.1581 -2.6981 -2.6160 PRESSURE: 3663000 100.306 44.5512 -123.056 44.5515 -30.7383 -69.7944 -123.055 -69.7937 -1.43366 GPRESSURE: 3663000 129.085 115.334 -110.353 -6.4102 44.4469 35.7988 -6.39891 -75.9796 2.26946 PRESSAVG: 3663000 1.09774 18.0749 36.9 18.0748 -12.0818 4.22935 36.9 4.22931 8.72268 GPRESSAVG: 3663000 1.16872 17.9138 36.8862 18.221 -12.0287 4.57964 36.7928 3.81804 8.72145 TIMING: 3663000 CPU: 10040, 0.00258498/step Wall: 10040, 0.00258498/step, 0.960035 hours remaining, 208.734375 MB of memory in use. ENERGY: 3663000 576.6164 1835.3659 1713.4884 99.9529 -212126.6124 18167.9178 0.0000 0.0000 34630.4806 -155102.7903 300.3335 -189733.2710 -155010.6945 299.7611 22.7115 58.6004 561526.2745 -0.7538 -0.7129 PRESSURE: 3664000 192.889 37.9263 211.882 37.926 87.6517 84.4521 211.881 84.4536 -71.629 GPRESSURE: 3664000 164.745 108.744 202.676 14.6535 124.267 65.564 207.5 74.4333 17.353 PRESSAVG: 3664000 -6.34841 -15.433 -4.90611 -15.433 3.76833 -29.4706 -4.9061 -29.4706 -2.84447 GPRESSAVG: 3664000 -6.17436 -15.2263 -4.71482 -15.5662 3.77023 -30.1964 -4.87937 -28.9936 -2.99946 TIMING: 3664000 CPU: 10042.6, 0.00257724/step Wall: 10042.6, 0.00257724/step, 0.956441 hours remaining, 208.734375 MB of memory in use. ENERGY: 3664000 571.5326 1832.7460 1733.8805 89.0599 -212691.4751 18558.7494 0.0000 0.0000 34394.6053 -155510.9014 298.2879 -189905.5066 -155420.4248 298.9882 69.6373 102.1217 561885.8030 -1.8082 -1.8012 LDB: ============= START OF LOAD BALANCING ============== 10046.6 LDB: ============== END OF LOAD BALANCING =============== 10046.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10046.6 LDB: ============= START OF LOAD BALANCING ============== 10046.9 LDB: Largest compute 5786 load 0.022026 is 18.5% of average load 0.119084 LDB: Average compute 0.001336 is 1.1% of average load 0.119084 LDB: TIME 10046.9 LOAD: AVG 0.119084 MAX 0.176396 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.535 MB LDB: TIME 10046.9 LOAD: AVG 0.119084 MAX 0.176396 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.535 MB LDB: TIME 10046.9 LOAD: AVG 0.119084 MAX 0.176396 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.535 MB LDB: ============== END OF LOAD BALANCING =============== 10046.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10046.9 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: 3665000 313.967 37.5614 -73.4614 37.5613 -93.3895 64.3572 -73.4617 64.3576 -207.278 GPRESSURE: 3665000 345.754 70.5749 -24.3511 4.8573 -84.3032 -60.1705 -25.3908 77.4959 -153.313 PRESSAVG: 3665000 -7.11296 5.78152 4.41445 5.78152 -8.78079 43.0456 4.41442 43.0457 -8.98999 GPRESSAVG: 3665000 -7.12052 5.57303 4.36725 5.92538 -8.81144 43.475 4.36033 42.7695 -9.0028 TIMING: 3665000 CPU: 10045.2, 0.00260781/step Wall: 10045.2, 0.00260781/step, 0.967062 hours remaining, 211.308594 MB of memory in use. ENERGY: 3665000 603.7460 1802.9153 1688.3675 92.8934 -212574.4305 18363.2159 0.0000 0.0000 34457.8084 -155565.4839 298.8360 -190023.2924 -155468.4558 299.1537 4.4333 36.0460 561804.8396 -8.2946 -8.3116 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3665000 PRESSURE: 3666000 -158.155 -18.3093 -44.6722 -18.3096 -288.967 28.708 -44.6728 28.7067 123.775 GPRESSURE: 3666000 -96.5219 -0.986127 -18.4264 0.620635 -245.241 70.2478 -59.3719 35.7892 115.552 PRESSAVG: 3666000 -9.06835 -16.6439 -16.0973 -16.6439 -2.26082 27.7064 -16.0973 27.7063 23.9749 GPRESSAVG: 3666000 -9.07342 -16.4861 -16.4606 -16.5409 -2.30311 27.8256 -15.653 27.7663 23.8723 TIMING: 3666000 CPU: 10047.8, 0.00258349/step Wall: 10047.8, 0.00258349/step, 0.957328 hours remaining, 211.308594 MB of memory in use. ENERGY: 3666000 614.6283 1859.7491 1734.9462 101.7455 -212201.2647 18029.7750 0.0000 0.0000 34519.6961 -155340.7245 299.3727 -189860.4206 -155241.4823 299.2597 -107.7822 -75.4035 562128.9548 4.2152 4.1653 PRESSURE: 3667000 -344.055 78.3198 -150.413 78.3194 16.1015 162.799 -150.412 162.798 -82.0446 GPRESSURE: 3667000 -291.89 71.8252 -170.531 144.864 46.1653 179.55 -96.4707 158.182 -69.8444 PRESSAVG: 3667000 -0.707225 21.1446 -44.678 21.1447 1.65672 -0.523341 -44.6779 -0.523302 16.1531 GPRESSAVG: 3667000 -0.825782 20.8981 -43.9554 21.4726 1.63812 -0.937037 -44.5673 -0.19658 16.1308 TIMING: 3667000 CPU: 10050.4, 0.00258438/step Wall: 10050.4, 0.00258438/step, 0.956939 hours remaining, 211.308594 MB of memory in use. ENERGY: 3667000 610.9538 1795.2293 1728.4747 117.5527 -211692.3218 17885.6032 0.0000 0.0000 34493.7246 -155060.7835 299.1475 -189554.5081 -154970.1830 300.2810 -136.6660 -105.1898 561984.3974 5.7009 5.6477 PRESSURE: 3668000 -90.3156 -54.1681 -72.9552 -54.1678 42.7243 122.642 -72.9554 122.641 -233.034 GPRESSURE: 3668000 -23.594 -47.0353 -63.69 3.63096 42.4856 160.063 -43.582 82.5889 -195.702 PRESSAVG: 3668000 13.945 18.0754 -5.70868 18.0754 12.1484 22.7356 -5.70868 22.7356 9.10086 GPRESSAVG: 3668000 13.8276 18.2377 -5.88709 18.1637 12.5458 23.1779 -6.07472 22.6293 8.88501 TIMING: 3668000 CPU: 10053, 0.00258526/step Wall: 10053, 0.00258526/step, 0.956547 hours remaining, 211.308594 MB of memory in use. ENERGY: 3668000 636.2340 1842.1939 1709.9866 85.5935 -212079.8130 18118.3113 0.0000 0.0000 34478.9281 -155208.5657 299.0191 -189687.4937 -155123.3762 300.2413 -93.5416 -58.9369 561636.5918 11.7314 11.7528 LDB: ============= START OF LOAD BALANCING ============== 10057 LDB: ============== END OF LOAD BALANCING =============== 10057 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10057 LDB: ============= START OF LOAD BALANCING ============== 10057.3 LDB: Largest compute 5786 load 0.023067 is 19.4% of average load 0.119086 LDB: Average compute 0.001340 is 1.1% of average load 0.119086 LDB: TIME 10057.3 LOAD: AVG 0.119086 MAX 0.174438 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 10057.3 LOAD: AVG 0.119086 MAX 0.174438 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: TIME 10057.3 LOAD: AVG 0.119086 MAX 0.174438 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.262 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10057.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10057.3 PRESSURE: 3669000 80.694 97.684 -116.874 97.6838 -148.742 -0.524426 -116.874 -0.525257 -313.108 GPRESSURE: 3669000 152.304 51.9536 -179.835 126.495 -156.637 -11.2905 -89.2567 -17.4396 -289.709 PRESSAVG: 3669000 10.3116 -16.1518 -15.135 -16.1518 -8.77393 -20.3239 -15.135 -20.3239 4.46022 GPRESSAVG: 3669000 10.3251 -15.7078 -14.8993 -16.2921 -8.72346 -20.1863 -14.9811 -20.5318 4.52531 TIMING: 3669000 CPU: 10055.6, 0.00260086/step Wall: 10055.6, 0.00260086/step, 0.961596 hours remaining, 208.343750 MB of memory in use. ENERGY: 3669000 599.9690 1841.9648 1713.4247 101.9166 -211996.0678 18019.8355 0.0000 0.0000 34695.2683 -155023.6888 300.8954 -189718.9571 -154929.2151 299.8640 -127.0520 -98.0144 562866.4056 1.9993 2.0423 PRESSURE: 3670000 -131.189 28.8648 15.6564 28.8649 -226.897 -64.103 15.6571 -64.1029 12.2964 GPRESSURE: 3670000 -100.775 147.23 39.4386 -73.3498 -180.109 -127.407 -14.2101 -42.1544 35.8715 PRESSAVG: 3670000 7.7817 -13.3486 0.790862 -13.3485 -8.62895 -19.445 0.790842 -19.4451 -14.7505 GPRESSAVG: 3670000 7.96197 -13.7402 0.434413 -13.5019 -8.92911 -19.4681 0.910838 -19.2726 -14.7535 TIMING: 3670000 CPU: 10058.1, 0.0025806/step Wall: 10058.1, 0.0025806/step, 0.953388 hours remaining, 208.542969 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: 3670000 620.1481 1797.7774 1737.5667 112.0608 -212260.5066 18155.3816 0.0000 0.0000 34444.1936 -155393.3783 298.7179 -189837.5719 -155298.4471 299.5814 -115.2634 -81.6708 561718.5457 -5.1993 -5.2402 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 -154.803 66.7086 38.7053 66.7083 -107.546 75.9618 38.7057 75.9611 -200.932 GPRESSURE: 3671000 -71.1007 81.0409 1.98748 61.6771 -134.703 132.426 97.3872 76.2958 -158.109 PRESSAVG: 3671000 15.0493 -8.06113 19.9606 -8.06114 -23.9444 1.4858 19.9606 1.4858 7.1143 GPRESSAVG: 3671000 15.159 -8.04562 20.1981 -7.51913 -23.983 1.99118 20.097 1.35141 6.91665 TIMING: 3671000 CPU: 10061.4, 0.00325559/step Wall: 10061.4, 0.00325559/step, 1.20186 hours remaining, 208.667969 MB of memory in use. ENERGY: 3671000 592.9742 1825.3655 1716.8969 106.2559 -212516.1312 18109.1013 0.0000 0.0000 34631.1674 -155534.3701 300.3394 -190165.5375 -155439.6705 299.6476 -154.4269 -121.3043 562031.0240 -0.5936 -0.6358 PRESSURE: 3672000 -116.3 119.751 28.9318 119.75 -34.3932 -194.113 28.9324 -194.114 13.6959 GPRESSURE: 3672000 -86.2537 185.396 -17.1105 120.749 10.8227 -274.342 -20.3431 -163.501 38.2303 PRESSAVG: 3672000 7.61034 -4.50156 10.2293 -4.50155 32.3287 -26.9415 10.2293 -26.9415 -39.5603 GPRESSAVG: 3672000 7.49761 -4.27309 9.90004 -4.8112 32.1471 -27.3151 10.1915 -26.7725 -39.648 TIMING: 3672000 CPU: 10064, 0.00258594/step Wall: 10064, 0.00258594/step, 0.953924 hours remaining, 208.667969 MB of memory in use. ENERGY: 3672000 596.1767 1754.5760 1728.8822 108.6871 -212230.3695 18241.4577 0.0000 0.0000 34336.1226 -155464.4673 297.7807 -189800.5899 -155379.4376 298.6745 -45.6658 -12.4002 561905.5728 0.1262 -0.0011 LDB: ============= START OF LOAD BALANCING ============== 10068 LDB: ============== END OF LOAD BALANCING =============== 10068 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10068 LDB: ============= START OF LOAD BALANCING ============== 10068.3 LDB: Largest compute 5786 load 0.022739 is 19.1% of average load 0.119126 LDB: Average compute 0.001338 is 1.1% of average load 0.119126 LDB: TIME 10068.3 LOAD: AVG 0.119126 MAX 0.176749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 10068.3 LOAD: AVG 0.119126 MAX 0.176749 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: TIME 10068.3 LOAD: AVG 0.119126 MAX 0.176749 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10068.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10068.3 PRESSURE: 3673000 -32.3896 -132.644 -103.425 -132.645 70.5485 -201.77 -103.424 -201.77 263.43 GPRESSURE: 3673000 -14.7006 -142.051 -67.8178 -99.315 74.7387 -172.303 -64.3251 -208.406 351.248 PRESSAVG: 3673000 -15.9353 -26.9978 -16.9397 -26.9978 23.2916 -15.6196 -16.9397 -15.6197 -11.4863 GPRESSAVG: 3673000 -15.914 -27.3733 -16.8184 -26.6197 22.9873 -15.7345 -16.9565 -15.387 -11.4028 TIMING: 3673000 CPU: 10066.6, 0.00259937/step Wall: 10066.6, 0.00259937/step, 0.958158 hours remaining, 208.621094 MB of memory in use. ENERGY: 3673000 593.4216 1796.6886 1740.7041 103.7799 -212522.1912 18472.6552 0.0000 0.0000 34338.4551 -155476.4867 297.8009 -189814.9418 -155382.1594 299.4059 100.5297 137.0955 560565.0165 -1.3767 -1.4432 PRESSURE: 3674000 -40.1394 -49.5217 -82.9264 -49.5211 334.692 -120.285 -82.9263 -120.284 153.952 GPRESSURE: 3674000 -3.77375 -94.7328 -108.88 -49.7082 370.515 -101.674 -112.712 -135.019 184.591 PRESSAVG: 3674000 -28.4009 11.8581 11.9751 11.8581 12.1861 -9.97792 11.9751 -9.97796 35.5604 GPRESSAVG: 3674000 -28.4008 11.9874 11.5948 11.7123 12.0214 -10.0893 12.0924 -10.4106 35.4808 TIMING: 3674000 CPU: 10069.2, 0.00258846/step Wall: 10069.2, 0.00258846/step, 0.953417 hours remaining, 208.691406 MB of memory in use. ENERGY: 3674000 634.6513 1775.4807 1755.3269 107.9437 -212925.8168 18621.5004 0.0000 0.0000 34585.2123 -155445.7016 299.9409 -190030.9139 -155357.8400 299.0266 149.5016 183.7773 560583.1968 6.4486 6.3671 PRESSURE: 3675000 33.6875 15.9682 -193.017 15.9684 -277.726 83.7234 -193.018 83.7241 -81.9808 GPRESSURE: 3675000 25.7967 18.3707 -165.111 -24.1188 -218.148 43.4564 -150.874 142.221 -30.427 PRESSAVG: 3675000 2.01085 22.8854 -20.9131 22.8854 15.3201 -11.9199 -20.9131 -11.9199 -23.34 GPRESSAVG: 3675000 2.11335 23.056 -20.8685 22.9139 15.4578 -11.424 -21.2442 -12.6147 -23.7255 TIMING: 3675000 CPU: 10071.8, 0.00258621/step Wall: 10071.8, 0.00258621/step, 0.951868 hours remaining, 208.691406 MB of memory in use. ENERGY: 3675000 590.8105 1780.0791 1712.0780 108.2275 -212602.6646 18309.7662 0.0000 0.0000 34430.5935 -155671.1096 298.6000 -190101.7032 -155571.9170 299.1374 -108.6730 -74.2596 561720.7617 -2.0030 -2.0514 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 -65.0035 -7.13757 -27.4279 -7.13953 -235.162 -24.225 -27.428 -24.2241 -142.46 GPRESSURE: 3676000 -44.8029 -5.04547 -8.99361 -14.7849 -208.506 -76.8739 22.2852 47.2779 -77.9709 PRESSAVG: 3676000 -16.8135 -22.0218 -25.9203 -22.0218 36.7527 -5.33584 -25.9203 -5.33584 -1.71447 GPRESSAVG: 3676000 -16.8355 -22.1623 -25.8207 -22.1614 36.4169 -5.72217 -25.379 -4.63061 -1.49105 TIMING: 3676000 CPU: 10074.4, 0.00266426/step Wall: 10074.4, 0.00266426/step, 0.979857 hours remaining, 208.691406 MB of memory in use. ENERGY: 3676000 606.8575 1730.3569 1729.4014 112.2929 -212419.0042 18127.7789 0.0000 0.0000 34535.1556 -155577.1611 299.5068 -190112.3166 -155478.4444 298.7724 -147.5418 -110.4266 560535.9863 6.0749 6.0301 LDB: ============= START OF LOAD BALANCING ============== 10078.5 LDB: ============== END OF LOAD BALANCING =============== 10078.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10078.5 LDB: ============= START OF LOAD BALANCING ============== 10078.7 LDB: Largest compute 5832 load 0.024198 is 20.3% of average load 0.119117 LDB: Average compute 0.001342 is 1.1% of average load 0.119117 LDB: TIME 10078.7 LOAD: AVG 0.119117 MAX 0.173747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 10078.7 LOAD: AVG 0.119117 MAX 0.173747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 10078.7 LOAD: AVG 0.119117 MAX 0.173747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10078.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10078.7 PRESSURE: 3677000 -32.1685 -39.8954 10.3411 -39.8945 -208.788 33.2184 10.3416 33.219 -271.584 GPRESSURE: 3677000 -1.43652 -16.7397 105.535 -67.2804 -198.484 38.2821 -45.2087 3.57703 -205.555 PRESSAVG: 3677000 -12.5804 3.48186 16.3488 3.48187 3.91363 -15.8326 16.3488 -15.8326 7.65585 GPRESSAVG: 3677000 -12.7388 3.26101 16.5229 3.44783 4.39303 -15.4056 16.0757 -15.9939 7.67514 TIMING: 3677000 CPU: 10077, 0.0025974/step Wall: 10077, 0.0025974/step, 0.954546 hours remaining, 210.675781 MB of memory in use. ENERGY: 3677000 620.9426 1768.9222 1727.8739 103.4942 -211948.5171 17878.1741 0.0000 0.0000 34249.9408 -155599.1693 297.0332 -189849.1101 -155511.3610 299.0206 -170.8467 -135.1583 560890.6136 -0.3370 -0.2235 PRESSURE: 3678000 34.4862 19.617 -18.3955 19.6161 68.7071 -193.214 -18.3957 -193.214 -3.49292 GPRESSURE: 3678000 69.3377 74.659 10.9702 -33.0239 109.467 -147.432 -15.4143 -162.014 15.4749 PRESSAVG: 3678000 20.2445 9.95216 -5.43439 9.95217 16.5966 1.10336 -5.4344 1.10339 -45.1924 GPRESSAVG: 3678000 20.1237 9.93158 -5.30376 9.8843 16.9285 1.03404 -5.30123 1.08026 -45.3076 TIMING: 3678000 CPU: 10079.6, 0.00258158/step Wall: 10079.6, 0.00258158/step, 0.948012 hours remaining, 210.675781 MB of memory in use. ENERGY: 3678000 567.2572 1797.9142 1739.3789 100.0676 -212530.5082 18264.5494 0.0000 0.0000 34423.4879 -155637.8530 298.5383 -190061.3409 -155539.4403 299.0186 33.2335 64.7599 560431.1205 -2.7838 -2.7518 PRESSURE: 3679000 -312.266 26.4237 -59.6433 26.4225 -149.742 -33.6287 -59.6431 -33.627 -294.251 GPRESSURE: 3679000 -240.034 -52.5945 59.0142 42.0066 -144.774 -16.8629 -119.877 -35.7768 -259.581 PRESSAVG: 3679000 14.343 9.04434 -27.1375 9.04433 -9.493 -13.1683 -27.1375 -13.1682 -9.87151 GPRESSAVG: 3679000 14.3859 8.94752 -27.9665 9.05358 -9.77017 -12.9741 -26.9615 -13.19 -9.89163 TIMING: 3679000 CPU: 10082.2, 0.00258216/step Wall: 10082.2, 0.00258216/step, 0.947509 hours remaining, 210.675781 MB of memory in use. ENERGY: 3679000 576.9179 1873.5198 1744.3688 117.7468 -212306.5011 17957.8141 0.0000 0.0000 34240.9279 -155795.2059 296.9551 -190036.1338 -155707.1335 298.2182 -252.0866 -214.7965 563112.5774 -1.6738 -1.7586 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 -174.606 -74.0589 122.729 -74.0592 -154.818 48.6046 122.728 48.6053 -56.7125 GPRESSURE: 3680000 -134.838 -101.08 169.352 -56.7822 -163.583 3.1446 108.994 44.417 17.4578 PRESSAVG: 3680000 -7.9813 10.4978 22.5483 10.4978 18.8126 -38.4602 22.5482 -38.4601 -8.44316 GPRESSAVG: 3680000 -7.72426 10.4066 22.8796 10.9948 18.4128 -38.3235 22.6486 -38.785 -8.39027 TIMING: 3680000 CPU: 10084.8, 0.002602/step Wall: 10084.8, 0.002602/step, 0.954066 hours remaining, 210.675781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3680000 632.1537 1824.0918 1745.5243 109.9835 -212418.5216 18105.9489 0.0000 0.0000 34457.2401 -155543.5794 298.8311 -190000.8195 -155453.0831 298.4719 -128.7121 -93.6544 561265.8912 0.7961 0.7661 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3680000 LDB: ============= START OF LOAD BALANCING ============== 10106.8 LDB: ============== END OF LOAD BALANCING =============== 10106.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10106.8 LDB: ============= START OF LOAD BALANCING ============== 10107.1 LDB: Largest compute 5832 load 0.024340 is 20.4% of average load 0.119062 LDB: Average compute 0.001343 is 1.1% of average load 0.119062 LDB: TIME 10107.1 LOAD: AVG 0.119062 MAX 0.171863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 10107.1 LOAD: AVG 0.119062 MAX 0.171863 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 10107.1 LOAD: AVG 0.119062 MAX 0.171863 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10107.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10107.1 PRESSURE: 3681000 90.813 -27.3216 -57.4361 -27.3213 300.473 47.6179 -57.4356 47.6194 75.8642 GPRESSURE: 3681000 166.679 -13.7785 -33.879 31.4559 279.506 86.0399 -121.652 62.9428 113.877 PRESSAVG: 3681000 23.0718 15.5934 20.1684 15.5934 -25.8646 -11.8093 20.1684 -11.8093 25.8528 GPRESSAVG: 3681000 23.405 15.7108 20.0799 15.8345 -25.6794 -12.8218 20.0287 -11.309 25.7055 TIMING: 3681000 CPU: 10105.4, 0.0206186/step Wall: 10105.4, 0.0206186/step, 7.55442 hours remaining, 210.855469 MB of memory in use. ENERGY: 3681000 605.3810 1772.5694 1733.6987 97.6022 -212524.8618 18413.1889 0.0000 0.0000 34310.5273 -155591.8943 297.5587 -189902.4216 -155489.7930 298.6494 155.7167 186.6873 560519.8377 7.6866 7.8103 PRESSURE: 3682000 87.8582 -48.5937 163.26 -48.5935 -67.4056 51.9631 163.261 51.9638 -88.9196 GPRESSURE: 3682000 189.737 -69.6061 188.657 -21.2469 -79.9584 4.64546 110.504 114.53 -76.0443 PRESSAVG: 3682000 -3.80091 -6.27463 12.6982 -6.27464 -18.9439 18.3037 12.6982 18.3037 28.6137 GPRESSAVG: 3682000 -3.83351 -6.57808 12.9988 -6.28433 -19.0271 19.1906 12.4971 18.2165 28.6964 TIMING: 3682000 CPU: 10108, 0.00258153/step Wall: 10108, 0.00258153/step, 0.945126 hours remaining, 210.855469 MB of memory in use. ENERGY: 3682000 566.3955 1743.7778 1741.0529 103.1557 -211869.1148 18047.8789 0.0000 0.0000 34431.9387 -155234.9152 298.6116 -189666.8539 -155134.4842 299.5721 -22.8223 11.2449 560945.1605 1.9563 1.9452 PRESSURE: 3683000 -74.4806 74.2833 -81.5002 74.2839 19.9614 -58.7832 -81.5001 -58.7831 83.1818 GPRESSURE: 3683000 38.11 111.628 -56.2809 85.8578 3.86851 -8.53912 -64.042 -171.102 104.809 PRESSAVG: 3683000 -25.8037 3.63865 15.4635 3.63865 20.0705 18.219 15.4635 18.219 7.80838 GPRESSAVG: 3683000 -25.897 3.6857 15.2876 3.66162 20.4801 18.1374 15.2093 17.9512 7.79159 TIMING: 3683000 CPU: 10110.6, 0.00258908/step Wall: 10110.6, 0.00258908/step, 0.947173 hours remaining, 210.855469 MB of memory in use. ENERGY: 3683000 585.8256 1741.9294 1754.0270 102.7054 -212463.9902 18365.1929 0.0000 0.0000 34446.5766 -155467.7333 298.7386 -189914.3099 -155378.1854 299.0842 9.5542 48.9290 560544.9188 0.6917 0.7916 PRESSURE: 3684000 110.249 67.343 191.041 67.343 186.998 27.2396 191.041 27.24 137.722 GPRESSURE: 3684000 179.066 67.7967 231.377 -0.0298086 239.186 34.8307 178.295 22.4486 121.853 PRESSAVG: 3684000 35.2048 18.5132 12.3797 18.5132 17.5323 -22.305 12.3797 -22.305 -63.48 GPRESSAVG: 3684000 35.2027 18.5135 12.4125 18.3389 17.5168 -22.53 12.8542 -22.027 -63.4127 TIMING: 3684000 CPU: 10113.2, 0.00259174/step Wall: 10113.2, 0.00259174/step, 0.947426 hours remaining, 210.855469 MB of memory in use. ENERGY: 3684000 602.5803 1764.3314 1756.7232 97.5338 -212576.9754 18477.9527 0.0000 0.0000 34794.2968 -155083.5572 301.7542 -189877.8541 -154987.5666 299.8974 144.9897 180.0349 560528.5251 -3.5810 -3.5644 LDB: ============= START OF LOAD BALANCING ============== 10117.2 LDB: ============== END OF LOAD BALANCING =============== 10117.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10117.2 LDB: ============= START OF LOAD BALANCING ============== 10117.5 LDB: Largest compute 5832 load 0.023321 is 19.6% of average load 0.119037 LDB: Average compute 0.001342 is 1.1% of average load 0.119037 LDB: TIME 10117.5 LOAD: AVG 0.119037 MAX 0.174099 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.426 MB LDB: TIME 10117.5 LOAD: AVG 0.119037 MAX 0.174099 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 10117.5 LOAD: AVG 0.119037 MAX 0.174099 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10117.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10117.5 PRESSURE: 3685000 -20.7552 91.1157 64.6137 91.1161 -465.303 -18.102 64.614 -18.1045 -114.309 GPRESSURE: 3685000 17.6322 66.4069 174.42 96.9896 -455.924 -37.4949 15.6343 115.264 -60.0066 PRESSAVG: 3685000 17.5758 -11.1435 18.7921 -11.1435 -14.5143 31.0852 18.7921 31.0851 0.495515 GPRESSAVG: 3685000 17.5289 -11.0664 18.9406 -10.8697 -14.6512 31.55 18.5059 30.4943 0.498977 TIMING: 3685000 CPU: 10115.8, 0.00259158/step Wall: 10115.8, 0.00259158/step, 0.946647 hours remaining, 211.187500 MB of memory in use. ENERGY: 3685000 623.3002 1752.7800 1722.0690 91.3488 -212678.0407 18289.8442 0.0000 0.0000 34347.8089 -155850.8896 297.8820 -190198.6985 -155759.9781 298.9857 -200.1224 -166.0994 563324.5332 1.1857 1.1256 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 -18.4772 -61.6505 -9.61772 -61.6517 -93.9691 53.2761 -9.61741 53.2757 166.312 GPRESSURE: 3686000 36.9838 -62.5403 -33.1435 69.3666 -66.7857 90.9472 110.079 76.958 179.375 PRESSAVG: 3686000 24.8859 23.0544 4.27052 23.0543 -3.50849 -16.0452 4.27055 -16.0451 1.24276 GPRESSAVG: 3686000 24.8275 22.8897 4.2055 23.4772 -3.67768 -16.6432 4.73423 -15.3709 1.37269 TIMING: 3686000 CPU: 10118.4, 0.00259855/step Wall: 10118.4, 0.00259855/step, 0.948472 hours remaining, 211.257812 MB of memory in use. ENERGY: 3686000 612.9018 1838.6619 1721.8731 108.1206 -212515.2118 18386.5709 0.0000 0.0000 34459.9336 -155387.1498 298.8544 -189847.0834 -155293.0883 298.4852 17.9554 49.8577 562156.3996 7.5401 7.5075 PRESSURE: 3687000 -53.9581 -42.5058 171.461 -42.507 13.0672 -113.765 171.462 -113.765 -228.056 GPRESSURE: 3687000 7.72282 -0.81134 222.719 -105.167 -7.18227 -78.8383 181.784 -46.4662 -170.701 PRESSAVG: 3687000 -10.2813 -30.2616 37.8323 -30.2616 -5.85712 -13.2466 37.8323 -13.2466 15.9783 GPRESSAVG: 3687000 -10.3017 -30.1421 38.0321 -30.138 -6.01588 -12.9855 38.2313 -13.4081 15.8544 TIMING: 3687000 CPU: 10120.9, 0.002589/step Wall: 10120.9, 0.002589/step, 0.944266 hours remaining, 211.257812 MB of memory in use. ENERGY: 3687000 597.0763 1796.3727 1727.6744 118.5520 -212041.2631 18017.9031 0.0000 0.0000 34341.9228 -155441.7618 297.8310 -189783.6846 -155349.5958 300.0223 -89.6491 -56.7201 560999.1485 -0.0534 -0.1544 PRESSURE: 3688000 77.7402 -2.51062 -98.2263 -2.50989 113.603 34.7069 -98.2251 34.7065 115.608 GPRESSURE: 3688000 102.89 75.0654 -87.7055 -23.2578 205.198 56.2941 -18.3951 69.0181 98.3246 PRESSAVG: 3688000 9.4318 3.79301 17.5043 3.79302 -5.23413 1.79151 17.5043 1.79154 0.21395 GPRESSAVG: 3688000 9.76826 3.9558 17.2408 3.38067 -5.24252 2.11537 17.0012 1.9178 0.0649259 TIMING: 3688000 CPU: 10123.5, 0.0025827/step Wall: 10123.5, 0.0025827/step, 0.94125 hours remaining, 211.257812 MB of memory in use. ENERGY: 3688000 589.3848 1806.3238 1729.4063 116.2136 -212554.3725 18529.2212 0.0000 0.0000 34487.0127 -155296.8100 299.0893 -189783.8228 -155205.5430 299.8588 102.3169 135.4709 562482.0876 1.4705 1.5302 LDB: ============= START OF LOAD BALANCING ============== 10127.6 LDB: ============== END OF LOAD BALANCING =============== 10127.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10127.6 LDB: ============= START OF LOAD BALANCING ============== 10127.8 LDB: Largest compute 5832 load 0.024033 is 20.2% of average load 0.119075 LDB: Average compute 0.001341 is 1.1% of average load 0.119075 LDB: TIME 10127.8 LOAD: AVG 0.119075 MAX 0.17101 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 10127.8 LOAD: AVG 0.119075 MAX 0.17101 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.008 MB LDB: TIME 10127.8 LOAD: AVG 0.119075 MAX 0.17101 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10127.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10127.8 PRESSURE: 3689000 8.48951 60.029 -50.4287 60.0291 145.265 -18.9741 -50.428 -18.9745 -73.1443 GPRESSURE: 3689000 43.5722 44.8825 -42.2018 -3.89674 158.561 10.1723 -9.8341 -125.754 -28.9034 PRESSAVG: 3689000 22.7328 -39.8323 8.94923 -39.8324 11.4544 -2.33347 8.94925 -2.33348 -7.50637 GPRESSAVG: 3689000 22.6074 -39.7061 9.27895 -40.1811 11.5662 -2.56335 9.01092 -2.71049 -7.32568 TIMING: 3689000 CPU: 10126.1, 0.00258697/step Wall: 10126.1, 0.00258697/step, 0.942088 hours remaining, 209.320312 MB of memory in use. ENERGY: 3689000 585.0738 1822.2287 1724.9715 104.1556 -212409.5209 18284.4014 0.0000 0.0000 34548.5994 -155340.0904 299.6234 -189888.6899 -155249.9524 299.4570 26.8701 57.7433 560639.4188 8.8936 8.9493 PRESSURE: 3690000 -254.586 122.149 26.7595 122.148 36.3393 157.259 26.7599 157.26 40.9989 GPRESSURE: 3690000 -184.44 67.7843 28.7276 103.198 67.9727 124.602 35.5849 282.924 37.2691 PRESSAVG: 3690000 14.69 -6.65852 -8.1608 -6.65852 1.30293 -22.2705 -8.16086 -22.2705 1.44518 GPRESSAVG: 3690000 14.9108 -7.11449 -8.55235 -6.21186 1.14602 -22.1841 -8.34418 -22.0571 1.25317 TIMING: 3690000 CPU: 10128.7, 0.00257934/step Wall: 10128.7, 0.00257934/step, 0.938594 hours remaining, 209.523438 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: 3690000 603.1533 1777.4898 1724.2838 108.2904 -212477.9555 18190.9856 0.0000 0.0000 34608.2895 -155465.4630 300.1410 -190073.7526 -155369.1509 299.5844 -59.0825 -26.3995 560207.1248 5.8127 5.7700 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 45.3411 26.9212 -6.34191 26.9225 -159.84 -163.743 -6.34172 -163.743 42.2018 GPRESSURE: 3691000 90.9588 17.2003 -3.89022 -1.13946 -153.14 -120.61 -13.1022 -177.561 94.2018 PRESSAVG: 3691000 -8.95706 9.29576 10.4529 9.29576 -4.80969 27.7867 10.4529 27.7867 13.0852 GPRESSAVG: 3691000 -9.19974 9.12643 10.9222 9.52826 -4.70405 27.4646 10.3405 27.5079 13.0021 TIMING: 3691000 CPU: 10131.7, 0.00300128/step Wall: 10131.7, 0.00300128/step, 1.0913 hours remaining, 209.523438 MB of memory in use. ENERGY: 3691000 623.8474 1828.3821 1732.8615 112.7891 -212453.4240 18283.3261 0.0000 0.0000 34790.8085 -155081.4093 301.7239 -189872.2178 -154990.5718 299.9432 -24.0990 10.6737 560932.3955 -0.2272 -0.3006 PRESSURE: 3692000 202.463 57.5893 -67.323 57.5886 26.5916 -1.79584 -67.3224 -1.79465 183.068 GPRESSURE: 3692000 223.296 39.3804 51.7004 -4.67874 118.241 103.904 -110.173 -6.36126 171.807 PRESSAVG: 3692000 10.5664 11.7611 -6.41723 11.7611 -54.2189 -7.22874 -6.41725 -7.22872 49.243 GPRESSAVG: 3692000 10.6823 12.3564 -6.10094 11.4024 -54.0965 -7.04881 -6.6096 -6.93067 49.1115 TIMING: 3692000 CPU: 10134.3, 0.00259197/step Wall: 10134.3, 0.00259197/step, 0.941749 hours remaining, 209.523438 MB of memory in use. ENERGY: 3692000 557.0919 1755.4679 1727.9016 102.9536 -212500.1052 18443.3911 0.0000 0.0000 34733.5749 -155179.7241 301.2276 -189913.2990 -155085.2286 299.8155 137.3741 171.1149 560234.3890 1.8635 1.8991 LDB: ============= START OF LOAD BALANCING ============== 10138.3 LDB: ============== END OF LOAD BALANCING =============== 10138.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10138.3 LDB: ============= START OF LOAD BALANCING ============== 10138.6 LDB: Largest compute 5786 load 0.022683 is 19.1% of average load 0.119068 LDB: Average compute 0.001339 is 1.1% of average load 0.119068 LDB: TIME 10138.6 LOAD: AVG 0.119068 MAX 0.179526 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.16 MB LDB: TIME 10138.6 LOAD: AVG 0.119068 MAX 0.179526 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: TIME 10138.6 LOAD: AVG 0.119068 MAX 0.179526 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.16 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10138.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10138.6 PRESSURE: 3693000 -217.557 -25.6473 161.022 -25.647 -112.475 -72.7379 161.021 -72.7358 -81.2932 GPRESSURE: 3693000 -121.614 -1.70748 188.12 -117.593 -88.4036 -81.9975 183.723 -63.4412 -99.2019 PRESSAVG: 3693000 3.295 -17.9413 7.08077 -17.9413 36.8611 9.84663 7.08073 9.84668 -39.5821 GPRESSAVG: 3693000 3.74203 -17.8618 6.53533 -18.0284 36.8401 9.59755 7.42643 10.0094 -39.6194 TIMING: 3693000 CPU: 10136.9, 0.00260426/step Wall: 10136.9, 0.00260426/step, 0.945492 hours remaining, 208.988281 MB of memory in use. ENERGY: 3693000 611.1160 1789.8934 1728.3689 108.7188 -212624.9918 18215.4343 0.0000 0.0000 34586.4639 -155584.9966 299.9518 -190171.4605 -155493.0055 298.8458 -137.1084 -103.0733 561846.2476 0.1913 0.3209 PRESSURE: 3694000 -26.9167 59.9784 -82.8943 59.9786 -343.435 -117.109 -82.8941 -117.109 -87.3958 GPRESSURE: 3694000 17.7068 74.1864 49.0066 153.819 -330.908 -105.599 -126.766 -141.672 -33.7227 PRESSAVG: 3694000 18.5688 -5.0832 11.8031 -5.08318 -4.63379 11.9718 11.8031 11.9717 4.91348 GPRESSAVG: 3694000 18.5183 -5.0933 12.0082 -4.67695 -4.99245 12.0582 11.5763 11.7331 5.23205 TIMING: 3694000 CPU: 10139.5, 0.00258365/step Wall: 10139.5, 0.00258365/step, 0.937291 hours remaining, 209.191406 MB of memory in use. ENERGY: 3694000 631.1548 1788.4122 1722.7135 94.8598 -212313.7109 18128.5813 0.0000 0.0000 34348.9200 -155599.0693 297.8916 -189947.9893 -155508.8117 298.6680 -152.5825 -115.6413 561998.9992 6.2828 6.2526 PRESSURE: 3695000 77.1968 -76.2123 30.6756 -76.2121 30.5155 85.2275 30.6757 85.2271 162.498 GPRESSURE: 3695000 101.123 -105.597 120.917 -97.094 24.0135 38.6414 36.2628 114.634 243.843 PRESSAVG: 3695000 -12.9746 9.06662 22.3105 9.06662 -32.4623 12.6375 22.3105 12.6375 15.7148 GPRESSAVG: 3695000 -13.3374 9.23411 22.0925 8.54301 -31.9987 12.4772 22.7796 12.6671 15.6725 TIMING: 3695000 CPU: 10142.1, 0.00259132/step Wall: 10142.1, 0.00259132/step, 0.939355 hours remaining, 209.191406 MB of memory in use. ENERGY: 3695000 592.5512 1851.9762 1730.8849 104.7242 -212754.1312 18459.2076 0.0000 0.0000 34327.0493 -155687.7378 297.7020 -190014.7871 -155591.6386 298.5748 90.0699 122.9930 560941.9617 -9.9074 -9.8879 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 116.015 114.534 -62.2007 114.534 84.0723 -44.4728 -62.2005 -44.4708 -27.5309 GPRESSURE: 3696000 174.175 151.923 -47.8576 120.982 110.2 -40.3847 -82.2205 -81.9666 -15.2704 PRESSAVG: 3696000 16.4836 -3.83264 7.04609 -3.83262 -8.3415 -2.80648 7.04607 -2.80647 -8.41133 GPRESSAVG: 3696000 16.8118 -3.48647 6.95287 -3.97471 -8.38339 -2.46515 7.17371 -2.92239 -8.98089 TIMING: 3696000 CPU: 10144.7, 0.00260204/step Wall: 10144.7, 0.00260204/step, 0.942517 hours remaining, 209.316406 MB of memory in use. ENERGY: 3696000 586.2052 1842.0696 1764.1635 102.2999 -212744.6371 18286.2756 0.0000 0.0000 34500.1142 -155663.5091 299.2029 -190163.6233 -155571.5561 298.5378 57.5190 89.7015 560361.9644 -0.0897 -0.1841 LDB: ============= START OF LOAD BALANCING ============== 10148.7 LDB: ============== END OF LOAD BALANCING =============== 10148.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10148.7 LDB: ============= START OF LOAD BALANCING ============== 10149 LDB: Largest compute 5786 load 0.023794 is 20.0% of average load 0.119056 LDB: Average compute 0.001345 is 1.1% of average load 0.119056 LDB: TIME 10149 LOAD: AVG 0.119056 MAX 0.176246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.051 MB LDB: TIME 10149 LOAD: AVG 0.119056 MAX 0.176246 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: TIME 10149 LOAD: AVG 0.119056 MAX 0.176246 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10149 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10149 PRESSURE: 3697000 19.8175 -158.62 -133.563 -158.62 -44.5938 21.9065 -133.564 21.9074 243.182 GPRESSURE: 3697000 16.5174 -197.763 -136.279 -95.0082 -9.87238 74.3816 -98.9528 9.33651 307.7 PRESSAVG: 3697000 -5.90004 -16.4174 -36.7309 -16.4174 26.1915 27.9013 -36.7309 27.9013 5.52612 GPRESSAVG: 3697000 -5.91016 -16.8329 -36.705 -15.7251 25.8525 27.7658 -36.4868 27.952 6.03443 TIMING: 3697000 CPU: 10147.3, 0.00259341/step Wall: 10147.3, 0.00259341/step, 0.93867 hours remaining, 209.906250 MB of memory in use. ENERGY: 3697000 600.2974 1763.3573 1718.3047 104.3183 -212572.7761 18343.4262 0.0000 0.0000 34394.5476 -155648.5246 298.2874 -190043.0722 -155548.8173 298.5047 72.8020 104.7817 561461.3191 8.6059 8.6589 PRESSURE: 3698000 138.77 31.9418 -23.9722 31.9427 -5.19751 -37.5294 -23.9722 -37.5292 -284.553 GPRESSURE: 3698000 165.694 -101.95 -15.5017 54.4546 -6.64561 27.2379 -29.2587 -54.5257 -210.22 PRESSAVG: 3698000 0.683928 -6.26422 -1.77301 -6.2642 -17.9968 -17.6753 -1.77301 -17.6753 8.4768 GPRESSAVG: 3698000 0.439731 -6.38546 -1.8847 -6.40298 -17.5234 -17.3323 -2.03643 -17.6781 8.32315 TIMING: 3698000 CPU: 10149.9, 0.00259553/step Wall: 10149.9, 0.00259553/step, 0.938717 hours remaining, 209.906250 MB of memory in use. ENERGY: 3698000 587.7981 1782.2343 1725.0529 99.8565 -212348.5718 18306.0752 0.0000 0.0000 34299.2684 -155548.2864 297.4610 -189847.5548 -155458.3001 298.0128 -50.3269 -17.0571 562432.0207 -2.9454 -2.9202 PRESSURE: 3699000 -83.0401 -157.759 125.542 -157.758 57.7934 -62.1547 125.542 -62.1549 -195.328 GPRESSURE: 3699000 -41.7592 -123.207 163.766 -142.287 104.485 -62.5628 23.5425 -162.793 -180.168 PRESSAVG: 3699000 -8.99238 -12.577 15.1374 -12.5769 9.62474 -24.3526 15.1375 -24.3527 -14.7433 GPRESSAVG: 3699000 -8.80065 -12.614 15.054 -12.3522 9.22988 -24.5616 15.8132 -24.488 -14.8087 TIMING: 3699000 CPU: 10152.5, 0.00258984/step Wall: 10152.5, 0.00258984/step, 0.935939 hours remaining, 209.906250 MB of memory in use. ENERGY: 3699000 599.5471 1764.1421 1704.5331 95.7800 -212053.5735 18073.8311 0.0000 0.0000 34372.7841 -155442.9560 298.0986 -189815.7401 -155346.0293 299.5072 -73.5247 -39.1471 562338.5573 -4.7036 -4.7932 PRESSURE: 3700000 -126.29 15.0513 -80.9686 15.0506 -151.542 104.516 -80.9686 104.517 -18.4576 GPRESSURE: 3700000 -46.6144 -44.5165 -27.7872 67.7103 -120.306 44.6758 -102.474 140.119 -21.0005 PRESSAVG: 3700000 18.1085 -18.5521 29.2451 -18.5522 18.8873 -0.48475 29.2451 -0.484767 -16.4376 GPRESSAVG: 3700000 17.8885 -18.4512 29.6872 -18.7467 18.7201 -0.702957 28.3915 -0.313794 -16.5002 TIMING: 3700000 CPU: 10155, 0.00258433/step Wall: 10155, 0.00258433/step, 0.933229 hours remaining, 209.906250 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: 3700000 585.3841 1783.9090 1735.5288 95.8369 -212534.9027 18240.6306 0.0000 0.0000 34228.4054 -155865.2078 296.8465 -190093.6133 -155773.0020 298.2308 -98.7631 -62.6403 561992.1081 6.8527 6.7028 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 ============== 10159.1 LDB: ============== END OF LOAD BALANCING =============== 10159.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10159.1 LDB: ============= START OF LOAD BALANCING ============== 10159.3 LDB: Largest compute 5786 load 0.023825 is 20.0% of average load 0.119053 LDB: Average compute 0.001341 is 1.1% of average load 0.119053 LDB: TIME 10159.3 LOAD: AVG 0.119053 MAX 0.177624 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 10159.3 LOAD: AVG 0.119053 MAX 0.177624 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: TIME 10159.3 LOAD: AVG 0.119053 MAX 0.177624 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10159.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10159.4 PRESSURE: 3701000 -162.333 38.2184 118.425 38.2176 -27.2478 126.337 118.425 126.336 -120.116 GPRESSURE: 3701000 -85.6308 21.05 78.4207 21.3756 -26.816 158.317 117.894 87.9177 -86.8972 PRESSAVG: 3701000 13.2624 -0.686385 8.54502 -0.686404 -16.5185 -2.81847 8.54503 -2.81841 5.9054 GPRESSAVG: 3701000 13.4692 -0.618711 8.49899 -0.552151 -16.4335 -2.43824 8.42116 -3.03312 5.73517 TIMING: 3701000 CPU: 10157.7, 0.00261583/step Wall: 10157.7, 0.00261583/step, 0.943878 hours remaining, 208.937500 MB of memory in use. ENERGY: 3701000 555.4448 1815.2059 1735.8458 106.2424 -212123.4636 18034.8016 0.0000 0.0000 34317.9117 -155558.0113 297.6227 -189875.9230 -155460.1389 297.5792 -103.2322 -66.4480 561424.2333 0.8831 0.9236 PRESSURE: 3702000 -62.0349 217.873 -132.967 217.873 24.3833 -146.114 -132.966 -146.115 47.3412 GPRESSURE: 3702000 3.15862 239.88 -49.4736 170.779 32.7285 4.03438 -180.972 -193.502 67.1712 PRESSAVG: 3702000 -14.9903 7.07677 30.1434 7.0768 4.09656 11.0098 30.1434 11.0097 15.05 GPRESSAVG: 3702000 -15.0369 7.52178 29.8746 6.88784 4.00713 10.939 30.226 11.1469 15.1106 TIMING: 3702000 CPU: 10160.2, 0.00258263/step Wall: 10160.2, 0.00258263/step, 0.931181 hours remaining, 209.136719 MB of memory in use. ENERGY: 3702000 572.0987 1784.6480 1720.2428 107.3653 -211948.5134 18053.0090 0.0000 0.0000 34528.6122 -155182.5373 299.4500 -189711.1495 -155094.4970 299.1980 3.2299 34.3528 562706.5988 1.3854 1.3603 PRESSURE: 3703000 239.797 4.41224 105.133 4.41288 -178.358 77.3828 105.133 77.3828 7.90505 GPRESSURE: 3703000 215.789 -40.7427 98.6652 14.2788 -55.0181 2.53143 75.9396 66.7021 0.395139 PRESSAVG: 3703000 15.8099 28.6923 -6.92834 28.6923 0.489851 39.4435 -6.92836 39.4436 -22.431 GPRESSAVG: 3703000 15.6852 28.5303 -7.40324 28.3917 0.591004 38.9851 -6.64957 39.5234 -22.3179 TIMING: 3703000 CPU: 10162.8, 0.00257852/step Wall: 10162.8, 0.00257852/step, 0.928982 hours remaining, 209.136719 MB of memory in use. ENERGY: 3703000 603.9694 1801.9338 1716.5315 97.4013 -212394.3190 18423.0836 0.0000 0.0000 34670.3294 -155081.0700 300.6791 -189751.3994 -154982.0035 299.7752 23.1149 53.7221 563341.3895 -2.0438 -2.0139 PRESSURE: 3704000 77.4631 -26.5012 3.35319 -26.5012 -235.12 -95.6877 3.3542 -95.6865 -95.3682 GPRESSURE: 3704000 115.409 -41.1458 -56.0493 -15.583 -209.008 -65.3061 28.6506 -148.204 -68.043 PRESSAVG: 3704000 7.26189 14.5903 12.1379 14.5903 -35.0302 -18.6264 12.1379 -18.6264 25.7589 GPRESSAVG: 3704000 7.25836 14.0305 12.2088 14.8759 -34.9862 -18.1448 11.7245 -19.2009 25.5804 TIMING: 3704000 CPU: 10165.4, 0.00259025/step Wall: 10165.4, 0.00259025/step, 0.932491 hours remaining, 209.136719 MB of memory in use. ENERGY: 3704000 585.0437 1788.8417 1726.4597 118.3073 -211886.3482 18126.5213 0.0000 0.0000 34393.0130 -155148.1615 298.2740 -189541.1745 -155057.0895 299.9977 -84.3416 -53.8806 562591.8159 -0.6698 -0.7158 LDB: ============= START OF LOAD BALANCING ============== 10169.4 LDB: ============== END OF LOAD BALANCING =============== 10169.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10169.4 LDB: ============= START OF LOAD BALANCING ============== 10169.7 LDB: Largest compute 5786 load 0.022445 is 18.9% of average load 0.119045 LDB: Average compute 0.001337 is 1.1% of average load 0.119045 LDB: TIME 10169.7 LOAD: AVG 0.119045 MAX 0.176857 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 10169.7 LOAD: AVG 0.119045 MAX 0.176857 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.074 MB LDB: TIME 10169.7 LOAD: AVG 0.119045 MAX 0.176857 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10169.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10169.7 PRESSURE: 3705000 -35.0457 -99.543 -16.5709 -99.544 -337.463 8.29378 -16.5712 8.29364 -135.336 GPRESSURE: 3705000 -63.4104 -104.989 -40.9361 -67.4592 -267.415 56.8694 -0.504333 5.59801 -70.0044 PRESSAVG: 3705000 -1.68436 -13.3118 7.60357 -13.3118 -30.7883 2.53065 7.60359 2.53064 17.5084 GPRESSAVG: 3705000 -1.65136 -12.9354 7.47069 -13.0344 -30.8756 2.33541 7.54857 3.1128 17.8017 TIMING: 3705000 CPU: 10168, 0.00259703/step Wall: 10168, 0.00259703/step, 0.934209 hours remaining, 209.132812 MB of memory in use. ENERGY: 3705000 612.7356 1806.6234 1729.2313 109.4408 -212443.9042 18151.4253 0.0000 0.0000 34520.8759 -155513.5718 299.3829 -190034.4478 -155416.3893 298.9004 -169.2816 -133.6098 562516.1232 -4.9881 -4.9084 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3705000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3705000 WRITING COORDINATES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3705000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3706000 15.5699 32.0541 -40.4142 32.0547 176.066 -201.199 -40.4136 -201.2 -47.9289 GPRESSURE: 3706000 -0.249367 -37.5509 -10.0472 125.397 253.91 -178.393 -66.4107 -185.571 -20.4925 PRESSAVG: 3706000 27.5412 -19.129 -15.2216 -19.129 -5.75537 -36.2678 -15.2216 -36.2678 -4.84445 GPRESSAVG: 3706000 27.4326 -19.0506 -15.4087 -19.3707 -5.58758 -36.7351 -15.1182 -36.307 -4.77617 TIMING: 3706000 CPU: 10170.7, 0.00266675/step Wall: 10170.7, 0.00266675/step, 0.95855 hours remaining, 209.335938 MB of memory in use. ENERGY: 3706000 614.1180 1778.4159 1723.3623 106.4781 -212491.3575 18360.2194 0.0000 0.0000 34407.1051 -155501.6586 298.3963 -189908.7638 -155404.7910 298.9724 47.9024 77.7226 561659.7111 5.6471 5.6896 PRESSURE: 3707000 -272.446 -58.9668 5.91665 -58.9672 -321.66 -66.5238 5.9167 -66.5233 -247.407 GPRESSURE: 3707000 -245.067 -115.744 33.7359 -62.2805 -273.785 -124.909 68.9556 -130.804 -227.535 PRESSAVG: 3707000 -10.4145 -5.21098 1.00081 -5.21099 5.40041 13.9131 1.00082 13.9131 -5.90442 GPRESSAVG: 3707000 -10.4602 -4.9266 1.45102 -5.92174 5.27268 14.3929 1.10628 13.7908 -5.75569 TIMING: 3707000 CPU: 10173.2, 0.00258237/step Wall: 10173.2, 0.00258237/step, 0.927502 hours remaining, 209.335938 MB of memory in use. ENERGY: 3707000 639.1116 1808.7067 1745.3296 109.4213 -211844.5758 17978.0036 0.0000 0.0000 34381.4024 -155182.6005 298.1734 -189564.0030 -155104.7303 299.0841 -280.5044 -248.7957 564063.9989 -3.6395 -3.6477 PRESSURE: 3708000 -203.776 97.9315 -61.6837 97.9325 -347.012 -154.287 -61.6843 -154.287 -207.435 GPRESSURE: 3708000 -165.973 162.18 -13.587 63.5048 -342.742 -65.8873 -43.6822 -160.561 -152.639 PRESSAVG: 3708000 -7.83123 0.357487 6.85415 0.357494 1.06847 -9.27446 6.85413 -9.27447 -12.819 GPRESSAVG: 3708000 -7.64248 0.0477327 6.81051 0.56646 1.0452 -9.48391 6.77532 -9.06776 -12.9811 TIMING: 3708000 CPU: 10175.8, 0.0025822/step Wall: 10175.8, 0.0025822/step, 0.926724 hours remaining, 209.335938 MB of memory in use. ENERGY: 3708000 619.8488 1778.2907 1739.1557 87.5643 -211795.7654 17791.8056 0.0000 0.0000 34498.1544 -155280.9459 299.1859 -189779.1003 -155184.0554 299.5758 -252.7411 -220.4515 562981.7861 -6.5273 -6.5261 LDB: ============= START OF LOAD BALANCING ============== 10179.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10179.9 LDB: =============== DONE WITH MIGRATION ================ 10179.9 LDB: ============= START OF LOAD BALANCING ============== 10180.1 LDB: Largest compute 5832 load 0.022586 is 19.0% of average load 0.119074 LDB: Average compute 0.001335 is 1.1% of average load 0.119074 LDB: TIME 10180.1 LOAD: AVG 0.119074 MAX 0.178489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 10180.1 LOAD: AVG 0.119074 MAX 0.178489 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 10180.1 LOAD: AVG 0.119074 MAX 0.178489 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10180.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10180.1 PRESSURE: 3709000 -186.753 12.2789 215.541 12.2798 54.4292 13.9375 215.541 13.9368 -132.463 GPRESSURE: 3709000 -169.991 -62.202 174.81 112.643 104.469 -27.0926 241.007 65.4085 -100.191 PRESSAVG: 3709000 22.2269 43.3975 23.1802 43.3975 -38.2962 21.8419 23.1802 21.842 8.71305 GPRESSAVG: 3709000 22.0178 43.1887 23.0314 43.3399 -38.0815 21.7358 23.6224 21.6627 8.71135 TIMING: 3709000 CPU: 10178.4, 0.00260088/step Wall: 10178.4, 0.00260088/step, 0.932705 hours remaining, 209.058594 MB of memory in use. ENERGY: 3709000 628.0833 1801.3583 1736.8363 100.7572 -212355.1849 18275.8851 0.0000 0.0000 34367.8210 -155444.4437 298.0556 -189812.2647 -155357.4551 299.6994 -88.2624 -55.2377 563042.3990 -2.4521 -2.4508 PRESSURE: 3710000 -46.6309 -37.531 32.4721 -37.5318 8.59172 44.2715 32.4717 44.2717 -175.509 GPRESSURE: 3710000 -13.9195 -97.1152 49.9481 -38.7718 57.64 -42.6648 -3.94325 145.668 -154.651 PRESSAVG: 3710000 -11.8316 5.32571 -12.2893 5.32566 9.31262 -10.4725 -12.2893 -10.4725 -2.00936 GPRESSAVG: 3710000 -11.9368 5.17385 -12.2793 5.49731 9.28177 -10.593 -12.5346 -10.1141 -1.90448 TIMING: 3710000 CPU: 10181, 0.00258588/step Wall: 10181, 0.00258588/step, 0.926607 hours remaining, 209.058594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3710000 596.8757 1770.4782 1758.5512 107.7153 -212257.3260 18146.0793 0.0000 0.0000 34566.5133 -155311.1129 299.7787 -189877.6263 -155221.2489 299.1002 -71.1827 -36.9769 563108.4130 -1.5095 -1.5198 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3710000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3710000 WRITING COORDINATES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3710000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3711000 -376.698 160.601 -3.03637 160.601 -150.468 81.8925 -3.03743 81.8936 102.12 GPRESSURE: 3711000 -323.751 187.855 -2.19522 103.811 -156.829 77.829 -69.4925 164.527 150.905 PRESSAVG: 3711000 25.0346 3.00264 2.67893 3.0026 -18.5243 -3.45196 2.67891 -3.45191 -19.0466 GPRESSAVG: 3711000 25.2618 3.15467 3.00935 2.66403 -18.5356 -3.20872 2.49986 -3.79546 -19.1499 TIMING: 3711000 CPU: 10183.6, 0.00260241/step Wall: 10183.6, 0.00260241/step, 0.931808 hours remaining, 209.058594 MB of memory in use. ENERGY: 3711000 598.2862 1825.9269 1707.6048 94.5817 -211734.2547 17966.4275 0.0000 0.0000 34513.3428 -155028.0849 299.3176 -189541.4277 -154936.3258 299.8721 -141.6820 -109.8917 562494.0153 -4.1788 -4.1412 PRESSURE: 3712000 66.5951 -8.39249 149.83 -8.3917 -58.5339 48.7819 149.829 48.7814 -152.572 GPRESSURE: 3712000 77.2519 27.7573 176.892 -86.1635 -18.5617 94.0086 158.477 48.0549 -98.6582 PRESSAVG: 3712000 1.71922 -6.87408 12.6609 -6.87405 -11.8347 18.9786 12.6609 18.9786 0.656077 GPRESSAVG: 3712000 1.55261 -6.4501 12.595 -7.1044 -11.8107 18.8619 12.7751 18.8731 0.615643 TIMING: 3712000 CPU: 10186.2, 0.00258236/step Wall: 10186.2, 0.00258236/step, 0.923912 hours remaining, 209.058594 MB of memory in use. ENERGY: 3712000 633.8538 1826.9718 1729.3961 109.5643 -212289.6009 18309.6875 0.0000 0.0000 34391.2852 -155288.8423 298.2591 -189680.1275 -155203.1548 299.3033 -48.1704 -13.3227 561159.3575 -3.1531 -3.2141 LDB: ============= START OF LOAD BALANCING ============== 10190.2 LDB: ============== END OF LOAD BALANCING =============== 10190.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10190.2 LDB: ============= START OF LOAD BALANCING ============== 10190.5 LDB: Largest compute 5832 load 0.022838 is 19.2% of average load 0.119110 LDB: Average compute 0.001334 is 1.1% of average load 0.119110 LDB: TIME 10190.5 LOAD: AVG 0.11911 MAX 0.178311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.969 MB LDB: TIME 10190.5 LOAD: AVG 0.11911 MAX 0.178311 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: TIME 10190.5 LOAD: AVG 0.11911 MAX 0.178311 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.043 MB LDB: ============== END OF LOAD BALANCING =============== 10190.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10190.5 PRESSURE: 3713000 -146.827 -38.5058 242.033 -38.5063 -250.082 -85.199 242.032 -85.1992 42.3934 GPRESSURE: 3713000 -133.151 -35.5995 186.85 -88.9261 -189.488 -116.78 299.681 -44.4457 68.5692 PRESSAVG: 3713000 -19.6181 -23.9649 -4.61536 -23.9649 34.8067 -14.0752 -4.6154 -14.0752 -1.27852 GPRESSAVG: 3713000 -19.5774 -24.107 -4.82293 -23.8776 34.4647 -13.854 -4.31274 -14.1903 -1.33886 TIMING: 3713000 CPU: 10188.8, 0.00260089/step Wall: 10188.8, 0.00260089/step, 0.929818 hours remaining, 209.132812 MB of memory in use. ENERGY: 3713000 605.5804 1821.8701 1732.5431 103.2209 -211957.3280 18101.7282 0.0000 0.0000 34614.7521 -154977.6332 300.1971 -189592.3853 -154883.5625 299.8096 -118.1719 -84.6900 563189.9373 4.6367 4.5161 PRESSURE: 3714000 84.3149 6.50613 -101.05 6.50589 230.986 41.6041 -101.049 41.6043 -112.743 GPRESSURE: 3714000 97.116 5.20479 -157.353 34.5439 266.315 3.76906 -42.3082 51.0308 -64.988 PRESSAVG: 3714000 5.34153 -15.4529 -1.28006 -15.453 -5.90925 -20.5429 -1.28004 -20.5429 8.09226 GPRESSAVG: 3714000 4.93658 -15.6258 -1.12172 -14.9621 -5.58064 -20.4424 -1.94517 -20.8367 8.11354 TIMING: 3714000 CPU: 10191.4, 0.00259681/step Wall: 10191.4, 0.00259681/step, 0.927638 hours remaining, 209.335938 MB of memory in use. ENERGY: 3714000 603.0275 1801.3716 1712.3112 97.2543 -212664.8669 18517.8487 0.0000 0.0000 34423.0746 -155509.9790 298.5348 -189933.0536 -155417.2334 299.7561 67.5194 99.4809 561892.5003 2.5082 2.4898 PRESSURE: 3715000 176.341 39.2544 9.73424 39.2542 -48.5785 48.0161 9.73409 48.0167 76.1698 GPRESSURE: 3715000 189.222 144.778 -0.428132 -57.8289 -0.995115 79.3234 50.7559 -41.9014 108.402 PRESSAVG: 3715000 -26.5799 -36.8412 30.5906 -36.8412 17.1106 21.7613 30.5907 21.7613 14.6834 GPRESSAVG: 3715000 -26.4832 -36.6184 30.7942 -37.4465 17.0814 21.5559 30.8646 22.2672 14.7895 TIMING: 3715000 CPU: 10194, 0.00258681/step Wall: 10194, 0.00258681/step, 0.923346 hours remaining, 209.335938 MB of memory in use. ENERGY: 3715000 583.4205 1705.2119 1725.2354 90.4055 -212099.1044 18198.9368 0.0000 0.0000 34447.1607 -155348.7336 298.7436 -189795.8943 -155258.9240 299.2080 67.9774 98.8764 560226.1274 1.7381 1.7959 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 59.0649 23.7234 -54.3299 23.7237 -135.347 6.47749 -54.3295 6.47913 51.1384 GPRESSURE: 3716000 54.9836 12.713 -29.3271 -6.01555 -62.6841 -6.38421 -120.538 -37.1939 62.6777 PRESSAVG: 3716000 -33.8805 -9.57077 -13.9645 -9.57073 46.1179 -16.9419 -13.9645 -16.9419 -17.3283 GPRESSAVG: 3716000 -33.7146 -9.77411 -14.4448 -9.03661 45.9079 -17.1878 -13.8529 -16.8349 -17.2512 TIMING: 3716000 CPU: 10196.6, 0.00261413/step Wall: 10196.6, 0.00261413/step, 0.932374 hours remaining, 209.460938 MB of memory in use. ENERGY: 3716000 587.2204 1791.4885 1762.3539 90.1167 -212216.3249 18121.6565 0.0000 0.0000 34444.7850 -155418.7039 298.7230 -189863.4889 -155321.2480 298.8931 -8.3813 18.3257 561578.3207 -1.6970 -1.6859 LDB: ============= START OF LOAD BALANCING ============== 10200.6 LDB: ============== END OF LOAD BALANCING =============== 10200.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10200.6 LDB: ============= START OF LOAD BALANCING ============== 10200.9 LDB: Largest compute 5832 load 0.022615 is 19.0% of average load 0.119138 LDB: Average compute 0.001336 is 1.1% of average load 0.119138 LDB: TIME 10200.9 LOAD: AVG 0.119138 MAX 0.178826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 10200.9 LOAD: AVG 0.119138 MAX 0.178826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: TIME 10200.9 LOAD: AVG 0.119138 MAX 0.178826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10200.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10200.9 PRESSURE: 3717000 105.018 -44.916 7.96143 -44.9162 -7.82531 134.194 7.9598 134.194 -106.415 GPRESSURE: 3717000 139.37 -55.7407 0.839183 -18.5206 -4.50356 57.1898 27.688 114.531 -42.4314 PRESSAVG: 3717000 0.373945 -13.1471 -36.884 -13.1471 -10.884 1.23313 -36.884 1.23308 17.87 GPRESSAVG: 3717000 0.205361 -13.3121 -36.7244 -13.4486 -10.7525 1.03662 -37.0602 1.27843 17.887 TIMING: 3717000 CPU: 10199.2, 0.00260215/step Wall: 10199.2, 0.00260215/step, 0.927377 hours remaining, 208.421875 MB of memory in use. ENERGY: 3717000 577.3915 1849.6285 1718.2466 102.1475 -212500.4544 18223.5202 0.0000 0.0000 34312.7063 -155716.8138 297.5776 -190029.5201 -155627.1981 298.7484 -3.0740 30.8116 561215.4871 2.4533 2.4466 PRESSURE: 3718000 -12.8029 -18.558 -188.179 -18.558 -97.9718 -168.093 -188.18 -168.092 -291.052 GPRESSURE: 3718000 -24.5159 102.973 -183.565 -6.60852 -15.1599 -128.028 -175.009 -181.585 -262.259 PRESSAVG: 3718000 -12.2184 15.9708 -19.584 15.9708 -16.043 14.2827 -19.584 14.2827 20.047 GPRESSAVG: 3718000 -12.2022 16.4136 -19.7454 16.025 -16.1427 14.5864 -19.6622 14.408 20.169 TIMING: 3718000 CPU: 10201.8, 0.00258279/step Wall: 10201.8, 0.00258279/step, 0.919759 hours remaining, 208.421875 MB of memory in use. ENERGY: 3718000 590.5510 1806.4126 1729.3741 97.2894 -212241.7462 18025.9581 0.0000 0.0000 34485.1929 -155506.9680 299.0735 -189992.1609 -155407.3361 298.2866 -133.9424 -100.6449 561195.7242 -2.7381 -2.7253 PRESSURE: 3719000 167.613 -17.9433 -110.182 -17.9439 225.911 -10.2872 -110.182 -10.2869 213.099 GPRESSURE: 3719000 233.757 -18.7029 -70.1327 36.8522 184.639 38.7023 -114.854 -68.5287 287.657 PRESSAVG: 3719000 -14.044 -21.0563 -10.602 -21.0563 13.1674 -31.5202 -10.6019 -31.5201 -1.112 GPRESSAVG: 3719000 -13.9794 -21.2492 -10.8522 -20.8911 13.5807 -31.6732 -10.4857 -31.5761 -1.491 TIMING: 3719000 CPU: 10204.4, 0.00258353/step Wall: 10204.4, 0.00258353/step, 0.919305 hours remaining, 208.421875 MB of memory in use. ENERGY: 3719000 598.0173 1797.0250 1725.1928 93.1652 -213290.1986 18731.0517 0.0000 0.0000 34559.5102 -155786.2365 299.7180 -190345.7468 -155687.9365 298.1905 202.2076 235.3510 561679.3472 -0.6629 -0.6299 PRESSURE: 3720000 100.989 3.53983 -280.748 3.5397 -33.0307 -149.358 -280.748 -149.359 -29.2079 GPRESSURE: 3720000 187.564 2.29375 -304.762 -19.8549 -50.0549 -97.046 -270.012 -266.443 -1.92402 PRESSAVG: 3720000 1.11257 -5.94239 0.793369 -5.94242 15.1044 -7.21277 0.793343 -7.21273 -11.047 GPRESSAVG: 3720000 1.23746 -5.92251 1.18973 -6.04524 15.0108 -6.88641 0.53371 -7.20396 -11.3015 TIMING: 3720000 CPU: 10207, 0.00258303/step Wall: 10207, 0.00258303/step, 0.918409 hours remaining, 208.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3720000 616.5442 1781.2380 1729.4021 94.2738 -212565.4234 18383.5032 0.0000 0.0000 34342.6310 -155617.8312 297.8371 -189960.4622 -155528.5119 298.3971 12.9167 45.1950 561138.3872 1.7233 1.6489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3720000 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 LDB: ============= START OF LOAD BALANCING ============== 10211.1 LDB: ============== END OF LOAD BALANCING =============== 10211.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10211.1 LDB: ============= START OF LOAD BALANCING ============== 10211.3 LDB: Largest compute 5832 load 0.022635 is 19.0% of average load 0.119016 LDB: Average compute 0.001338 is 1.1% of average load 0.119016 LDB: TIME 10211.3 LOAD: AVG 0.119016 MAX 0.177235 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.863 MB LDB: TIME 10211.3 LOAD: AVG 0.119016 MAX 0.177235 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: TIME 10211.3 LOAD: AVG 0.119016 MAX 0.177235 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10211.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10211.3 PRESSURE: 3721000 -84.8806 -60.5863 147.634 -60.5869 206.109 -144.319 147.634 -144.318 -189.014 GPRESSURE: 3721000 -88.2402 -44.462 201.47 -46.9121 231.151 -132.506 179.35 -188.46 -99.4558 PRESSAVG: 3721000 -27.9424 21.8159 -11.4796 21.8159 19.4441 -43.7834 -11.4796 -43.7834 11.0708 GPRESSAVG: 3721000 -28.0178 21.8856 -11.8459 21.5538 19.2625 -43.9998 -11.0666 -43.6011 11.5702 TIMING: 3721000 CPU: 10209.6, 0.00268087/step Wall: 10209.6, 0.00268087/step, 0.952453 hours remaining, 209.644531 MB of memory in use. ENERGY: 3721000 608.9193 1821.3973 1728.2941 106.8742 -212273.0866 18295.6699 0.0000 0.0000 34316.8466 -155395.0853 297.6135 -189711.9318 -155300.3625 298.9793 -22.5953 14.4849 561185.7579 0.8575 0.9383 PRESSURE: 3722000 -189.385 90.662 -97.8498 90.6605 3.14762 103.679 -97.8499 103.677 -239.322 GPRESSURE: 3722000 -187.064 53.5605 -100.07 163.443 66.3916 119.271 -74.0684 3.05302 -209.597 PRESSAVG: 3722000 5.82945 12.4708 9.8386 12.4708 -9.11078 -12.5431 9.8386 -12.5431 16.9003 GPRESSAVG: 3722000 5.81699 12.3669 9.73833 12.7122 -8.71945 -12.7076 10.0694 -12.3159 16.6347 TIMING: 3722000 CPU: 10212.2, 0.00257644/step Wall: 10212.2, 0.00257644/step, 0.914637 hours remaining, 209.847656 MB of memory in use. ENERGY: 3722000 618.2730 1843.1065 1727.1129 101.7040 -212054.4652 18077.5767 0.0000 0.0000 34733.9818 -154952.7103 301.2311 -189686.6921 -154850.4001 300.0776 -141.8530 -110.0897 562949.3324 4.5397 4.5774 PRESSURE: 3723000 -80.0639 -126.611 -42.9878 -126.611 -160.432 63.7459 -42.989 63.7463 -327.644 GPRESSURE: 3723000 -48.4482 -142.835 -31.2923 -108.063 -152.749 59.6826 -43.3234 45.3055 -267.132 PRESSAVG: 3723000 2.48591 -26.2601 11.62 -26.26 6.21189 -25.0725 11.62 -25.0725 4.79562 GPRESSAVG: 3723000 2.48147 -26.4833 12.1126 -26.2518 6.21804 -25.0551 11.1342 -25.4396 4.91742 TIMING: 3723000 CPU: 10214.8, 0.00258079/step Wall: 10214.8, 0.00258079/step, 0.915463 hours remaining, 209.847656 MB of memory in use. ENERGY: 3723000 610.7832 1810.6430 1734.1115 97.6448 -211955.8405 18007.6986 0.0000 0.0000 34734.6599 -154960.2994 301.2370 -189694.9594 -154865.0140 300.8239 -189.3799 -156.1096 562738.8086 4.4978 4.5390 PRESSURE: 3724000 -115.83 149.255 128.707 149.254 -175.653 58.9855 128.707 58.9848 -134.848 GPRESSURE: 3724000 -73.3238 94.5244 60.5002 137.938 -134.544 68.7048 154.158 75.6717 -111.603 PRESSAVG: 3724000 33.9912 17.5194 15.9382 17.5194 -33.5883 -18.4872 15.9382 -18.4872 -6.76633 GPRESSAVG: 3724000 34.1374 17.1829 15.5131 17.8087 -33.5866 -18.2667 16.3536 -18.1809 -6.8307 TIMING: 3724000 CPU: 10217.4, 0.00257922/step Wall: 10217.4, 0.00257922/step, 0.91419 hours remaining, 209.847656 MB of memory in use. ENERGY: 3724000 623.8971 1798.2901 1729.4265 119.1180 -211580.1161 17946.4360 0.0000 0.0000 34665.3181 -154697.6303 300.6356 -189362.9485 -154610.3477 300.7858 -142.1103 -106.4900 562416.0977 -2.1211 -2.0933 LDB: ============= START OF LOAD BALANCING ============== 10221.4 LDB: ============== END OF LOAD BALANCING =============== 10221.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10221.4 LDB: ============= START OF LOAD BALANCING ============== 10221.7 LDB: Largest compute 5786 load 0.022227 is 18.7% of average load 0.119087 LDB: Average compute 0.001345 is 1.1% of average load 0.119087 LDB: TIME 10221.7 LOAD: AVG 0.119087 MAX 0.173851 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 10221.7 LOAD: AVG 0.119087 MAX 0.173851 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: TIME 10221.7 LOAD: AVG 0.119087 MAX 0.173851 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.625 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10221.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10221.7 PRESSURE: 3725000 -2.38308 -85.0022 -63.7287 -85.0019 -177.546 -39.843 -63.7287 -39.8424 -50.1812 GPRESSURE: 3725000 -2.24888 -95.3343 -114.463 18.5126 -135.065 -102.72 -40.8492 -40.88 7.35224 PRESSAVG: 3725000 11.8871 2.41979 11.5974 2.41977 -24.1503 12.3078 11.5973 12.3078 8.53375 GPRESSAVG: 3725000 11.6796 2.66735 12.0414 2.00501 -24.1702 12.1771 11.0225 12.0806 8.49514 TIMING: 3725000 CPU: 10220, 0.00258964/step Wall: 10220, 0.00258964/step, 0.917164 hours remaining, 208.875000 MB of memory in use. ENERGY: 3725000 633.0656 1819.6842 1737.3877 87.3781 -212280.1316 18065.1699 0.0000 0.0000 34748.3338 -155189.1123 301.3556 -189937.4461 -155104.1602 300.5124 -76.7033 -43.3206 561881.3712 -1.2431 -1.3318 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 -148.402 -139.098 3.7989 -139.099 15.0516 37.1972 3.79909 37.1978 -11.4343 GPRESSURE: 3726000 -78.7631 -119.884 120.666 -153.448 16.0536 50.8028 21.9771 93.4464 20.5844 PRESSAVG: 3726000 52.9112 -8.40474 40.3414 -8.40474 -20.3797 19.8922 40.3414 19.8922 -15.3615 GPRESSAVG: 3726000 53.1254 -8.57257 40.3377 -8.21581 -20.5039 19.9931 40.5394 19.8396 -15.105 TIMING: 3726000 CPU: 10222.5, 0.00258935/step Wall: 10222.5, 0.00258935/step, 0.916343 hours remaining, 209.203125 MB of memory in use. ENERGY: 3726000 620.5050 1821.0526 1701.2736 101.8153 -212414.3108 18297.3833 0.0000 0.0000 34484.0729 -155388.2081 299.0638 -189872.2810 -155294.2012 299.7600 -48.2616 -14.0417 562976.6587 5.7233 5.8388 PRESSURE: 3727000 -82.6362 -16.0156 -4.5362 -16.0156 72.0742 61.3085 -4.53579 61.3087 -106.843 GPRESSURE: 3727000 -5.34975 20.4611 -7.59807 -28.6154 83.1003 39.2664 -12.8153 22.8613 -100.134 PRESSAVG: 3727000 33.4501 20.0498 25.9225 20.0499 -17.7759 -37.5215 25.9225 -37.5215 -25.7563 GPRESSAVG: 3727000 33.2132 20.313 25.9735 19.9472 -17.5939 -37.2899 26.1145 -37.3066 -25.9214 TIMING: 3727000 CPU: 10225.1, 0.0025819/step Wall: 10225.1, 0.0025819/step, 0.912988 hours remaining, 209.203125 MB of memory in use. ENERGY: 3727000 589.8170 1854.1250 1751.4666 108.9579 -212188.0650 18241.0963 0.0000 0.0000 34601.8028 -155040.7993 300.0848 -189642.6021 -154948.5568 300.1087 -39.1352 -7.4612 563653.1580 -3.3607 -3.4340 PRESSURE: 3728000 -73.956 -93.5434 102.103 -93.5423 132.172 26.1539 102.101 26.1533 -196.743 GPRESSURE: 3728000 -35.1883 -117.076 57.968 -42.0504 160.643 7.45585 43.8077 -12.8911 -162.414 PRESSAVG: 3728000 21.4846 16.4526 23.1994 16.4526 -22.8705 -9.92321 23.1994 -9.92315 15.6475 GPRESSAVG: 3728000 21.6227 16.1929 23.0394 16.4547 -22.7396 -10.2484 23.2224 -10.0077 15.2554 TIMING: 3728000 CPU: 10227.7, 0.00258274/step Wall: 10227.7, 0.00258274/step, 0.912568 hours remaining, 209.203125 MB of memory in use. ENERGY: 3728000 597.7354 1853.7542 1728.7055 110.1864 -211885.7385 18173.4441 0.0000 0.0000 34329.6180 -155092.2950 297.7243 -189421.9130 -154997.7152 299.5389 -46.1759 -12.3196 561732.7061 4.7539 4.7128 LDB: ============= START OF LOAD BALANCING ============== 10231.7 LDB: ============== END OF LOAD BALANCING =============== 10231.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10231.7 LDB: ============= START OF LOAD BALANCING ============== 10232 LDB: Largest compute 5832 load 0.022648 is 19.0% of average load 0.118999 LDB: Average compute 0.001347 is 1.1% of average load 0.118999 LDB: TIME 10232 LOAD: AVG 0.118999 MAX 0.175817 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.484 MB LDB: TIME 10232 LOAD: AVG 0.118999 MAX 0.175817 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: TIME 10232 LOAD: AVG 0.118999 MAX 0.175817 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.555 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10232 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10232 PRESSURE: 3729000 -172.896 127.704 -132.863 127.704 -149.324 22.1393 -132.862 22.1402 32.6874 GPRESSURE: 3729000 -118.892 158.336 -139.589 56.9273 -118.736 -87.354 -143.722 89.7729 39.2272 PRESSAVG: 3729000 -3.93975 -12.5411 10.4286 -12.5411 -32.552 -8.41409 10.4286 -8.41403 29.9121 GPRESSAVG: 3729000 -3.98276 -12.5134 10.5759 -12.277 -32.5823 -8.48148 10.569 -8.23737 30.0123 TIMING: 3729000 CPU: 10230.3, 0.00259892/step Wall: 10230.3, 0.00259892/step, 0.917563 hours remaining, 209.132812 MB of memory in use. ENERGY: 3729000 621.1759 1811.5099 1713.1031 102.8475 -211999.6780 18136.7959 0.0000 0.0000 34389.2703 -155224.9753 298.2416 -189614.2456 -155128.5004 299.7720 -96.5106 -66.1337 562695.6362 -2.1932 -2.1843 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3730000 WRITING COORDINATES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3730000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3730000 -83.6081 -170.414 -29.7746 -170.413 247.836 74.2972 -29.7748 74.2961 100.655 GPRESSURE: 3730000 -123.016 -133.829 20.3404 -142.074 307.622 48.5944 -96.3891 50.1183 169.904 PRESSAVG: 3730000 9.02818 -12.2151 -20.0201 -12.215 -28.3386 -0.225365 -20.02 -0.225353 28.2967 GPRESSAVG: 3730000 9.41199 -12.2632 -20.2352 -12.2682 -28.5528 -0.215994 -20.4369 -0.321276 28.3453 TIMING: 3730000 CPU: 10234.6, 0.0043125/step Wall: 10234.6, 0.0043125/step, 1.52135 hours remaining, 209.332031 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: 3730000 625.7166 1760.3150 1745.4681 100.8481 -212652.6567 18331.1324 0.0000 0.0000 34454.9900 -155634.1864 298.8115 -190089.1765 -155551.6832 298.4977 88.2944 118.1701 560587.9036 2.9954 3.0682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3730000 PRESSURE: 3731000 -43.9406 -134.064 -101.222 -134.064 93.3153 104.075 -101.223 104.076 -215.429 GPRESSURE: 3731000 -47.8913 -44.5661 -67.7171 -187.574 168.948 48.9219 -157.844 59.5564 -181.345 PRESSAVG: 3731000 18.6702 4.37204 -9.3036 4.37203 41.1003 18.669 -9.30364 18.669 -27.3886 GPRESSAVG: 3731000 18.6641 4.44163 -9.19628 4.30083 41.2122 18.3704 -9.42158 19.0907 -27.4663 TIMING: 3731000 CPU: 10237.2, 0.00258257/step Wall: 10237.2, 0.00258257/step, 0.910355 hours remaining, 209.332031 MB of memory in use. ENERGY: 3731000 604.6200 1787.5176 1714.0692 100.1967 -212506.7305 18302.8884 0.0000 0.0000 34185.0331 -155812.4054 296.4703 -189997.4385 -155718.4442 298.4138 -55.3516 -20.0961 561252.8485 10.7940 10.8033 PRESSURE: 3732000 -170.079 27.7266 18.4249 27.7284 -202.607 -45.5104 18.4245 -45.5105 -195.192 GPRESSURE: 3732000 -210.216 -77.5157 38.3361 105.678 -165.27 -36.5968 -89.1699 -55.7673 -95.8308 PRESSAVG: 3732000 -5.40236 13.0448 6.36296 13.0448 22.9672 37.4487 6.36299 37.4488 -16.2825 GPRESSAVG: 3732000 -5.24507 12.6902 6.55363 13.1272 22.8769 37.3187 6.29739 37.3568 -16.5249 TIMING: 3732000 CPU: 10239.8, 0.00257655/step Wall: 10239.8, 0.00257655/step, 0.907518 hours remaining, 209.332031 MB of memory in use. ENERGY: 3732000 621.7532 1785.0178 1736.9926 106.6074 -212517.0070 18191.9334 0.0000 0.0000 34459.9954 -155614.7072 298.8550 -190074.7026 -155527.0280 298.0063 -189.2922 -157.1057 561482.1482 0.4275 0.3690 LDB: ============= START OF LOAD BALANCING ============== 10243.8 LDB: ============== END OF LOAD BALANCING =============== 10243.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10243.8 LDB: ============= START OF LOAD BALANCING ============== 10244.1 LDB: Largest compute 5832 load 0.024036 is 20.2% of average load 0.119048 LDB: Average compute 0.001349 is 1.1% of average load 0.119048 LDB: TIME 10244.1 LOAD: AVG 0.119048 MAX 0.17516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 10244.1 LOAD: AVG 0.119048 MAX 0.17516 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 10244.1 LOAD: AVG 0.119048 MAX 0.17516 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: ============== END OF LOAD BALANCING =============== 10244.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10244.1 PRESSURE: 3733000 -113.129 -17.7621 -132.774 -17.7631 196.397 47.2057 -132.774 47.2051 -8.16501 GPRESSURE: 3733000 -43.748 4.52829 -188.864 -74.2043 202.226 82.8719 -109.013 -84.0786 10.4837 PRESSAVG: 3733000 -25.9352 4.29778 -6.66737 4.29775 -2.22294 -11.036 -6.66737 -11.036 16.7466 GPRESSAVG: 3733000 -26.0849 4.35588 -6.8452 4.49528 -2.1918 -10.3278 -6.46426 -11.2725 16.9697 TIMING: 3733000 CPU: 10242.4, 0.00259909/step Wall: 10242.4, 0.00259909/step, 0.914736 hours remaining, 209.390625 MB of memory in use. ENERGY: 3733000 595.8681 1771.5761 1730.4100 93.2669 -212519.2176 18321.0933 0.0000 0.0000 34474.0639 -155532.9393 298.9770 -190007.0032 -155443.1631 298.7573 25.0341 56.3207 562171.2022 -3.8038 -3.7690 PRESSURE: 3734000 20.2774 24.4928 -202.499 24.4913 -0.860346 42.9659 -202.5 42.9654 -28.7799 GPRESSURE: 3734000 45.4987 16.122 -264.535 -23.9683 32.8784 49.7608 -57.2254 98.9585 31.3158 PRESSAVG: 3734000 -19.9739 4.49893 9.1667 4.49896 15.6221 20.1472 9.16669 20.1472 14.0428 GPRESSAVG: 3734000 -20.087 4.73085 9.2067 4.70491 15.7226 20.1916 8.7864 20.2249 14.0049 TIMING: 3734000 CPU: 10245, 0.0025791/step Wall: 10245, 0.0025791/step, 0.906984 hours remaining, 209.593750 MB of memory in use. ENERGY: 3734000 598.4820 1801.1840 1723.8504 101.4801 -212471.9186 18286.2457 0.0000 0.0000 34628.8554 -155331.8211 300.3194 -189960.6765 -155239.3540 298.8745 -3.1210 36.5643 562051.8918 3.2303 3.2135 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3735000 WRITING COORDINATES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3735000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3735000 -73.2475 -154.332 -49.5143 -154.333 43.3899 -131.785 -49.5142 -131.786 4.29502 GPRESSURE: 3735000 -18.502 -86.6782 -54.3345 -36.6579 76.35 -39.0047 14.5477 -107.527 20.5891 PRESSAVG: 3735000 -46.4003 -15.2108 -11.3098 -15.2108 12.2449 27.5703 -11.3098 27.5703 33.6791 GPRESSAVG: 3735000 -46.1706 -15.1276 -11.0529 -15.519 12.0366 27.4148 -11.1824 27.4197 33.6377 TIMING: 3735000 CPU: 10247.6, 0.00268444/step Wall: 10247.6, 0.00268444/step, 0.943283 hours remaining, 209.718750 MB of memory in use. ENERGY: 3735000 611.3994 1794.5193 1741.8954 107.9972 -212374.9339 18369.7084 0.0000 0.0000 34270.9398 -155478.4745 297.2154 -189749.4143 -155381.0082 298.9379 -8.5208 26.1457 561154.5496 -0.1587 -0.1654 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3735000 PRESSURE: 3736000 32.594 -53.8647 11.4617 -53.8635 120.147 -54.7689 11.463 -54.7695 -334.758 GPRESSURE: 3736000 35.7387 -65.8471 -205.411 -95.5841 196.806 28.9605 84.5308 -65.0461 -320.632 PRESSAVG: 3736000 -18.386 -16.8448 -7.94979 -16.8448 -16.2145 8.07616 -7.94983 8.07614 22.8254 GPRESSAVG: 3736000 -18.3928 -16.9248 -8.16902 -16.3754 -16.0109 7.93994 -7.56398 8.36355 22.8061 TIMING: 3736000 CPU: 10250.2, 0.00258202/step Wall: 10250.2, 0.00258202/step, 0.906575 hours remaining, 209.718750 MB of memory in use. ENERGY: 3736000 621.7227 1762.3369 1732.1506 100.4966 -211988.9458 18174.0578 0.0000 0.0000 34357.2552 -155240.9259 297.9639 -189598.1811 -155150.8731 299.0297 -60.6725 -29.3624 561574.5531 -3.9251 -3.8659 LDB: ============= START OF LOAD BALANCING ============== 10254.3 LDB: ============== END OF LOAD BALANCING =============== 10254.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10254.3 LDB: ============= START OF LOAD BALANCING ============== 10254.5 LDB: Largest compute 5786 load 0.021545 is 18.1% of average load 0.118975 LDB: Average compute 0.001340 is 1.1% of average load 0.118975 LDB: TIME 10254.5 LOAD: AVG 0.118975 MAX 0.178508 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.773 MB LDB: TIME 10254.5 LOAD: AVG 0.118975 MAX 0.178508 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: TIME 10254.5 LOAD: AVG 0.118975 MAX 0.178508 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: ============== END OF LOAD BALANCING =============== 10254.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10254.5 PRESSURE: 3737000 -64.5424 -60.9209 -22.829 -60.92 -103.8 -21.6343 -22.8287 -21.634 -145.093 GPRESSURE: 3737000 -1.21221 -39.5015 -24.5203 -62.0125 -87.4616 -80.9888 -15.3426 10.569 -114.174 PRESSAVG: 3737000 0.538086 -28.5862 9.82214 -28.5863 34.9023 -7.85418 9.82214 -7.85415 -27.9088 GPRESSAVG: 3737000 0.442046 -28.4526 9.53643 -28.7203 34.5829 -7.5131 9.74172 -8.32903 -27.6249 TIMING: 3737000 CPU: 10252.8, 0.00258884/step Wall: 10252.8, 0.00258884/step, 0.908252 hours remaining, 210.542969 MB of memory in use. ENERGY: 3737000 592.8010 1756.3714 1718.0047 99.5991 -212240.9349 18033.7863 0.0000 0.0000 34591.3276 -155449.0449 299.9939 -190040.3725 -155350.9411 299.6804 -104.4783 -67.6160 562404.5487 2.5105 2.4667 PRESSURE: 3738000 -57.0036 -157.205 60.6882 -157.206 24.2957 -43.1659 60.6882 -43.1663 -89.4116 GPRESSURE: 3738000 10.3472 -43.3456 68.1823 -206.05 38.8168 -77.9354 -6.77208 11.3661 -81.2901 PRESSAVG: 3738000 -0.601764 -13.9659 -37.724 -13.9659 8.80894 -7.6707 -37.7241 -7.67072 -6.4098 GPRESSAVG: 3738000 -0.531936 -13.9722 -36.8521 -13.9794 8.90824 -8.2082 -37.6211 -7.24788 -6.56374 TIMING: 3738000 CPU: 10255.4, 0.00258149/step Wall: 10255.4, 0.00258149/step, 0.904955 hours remaining, 210.542969 MB of memory in use. ENERGY: 3738000 584.0339 1738.5365 1693.7750 103.2279 -212046.9137 18164.6487 0.0000 0.0000 34304.5168 -155458.1749 297.5066 -189762.6917 -155366.4497 299.3742 -40.7065 -10.7087 562342.9222 0.5991 0.6042 PRESSURE: 3739000 160.948 102.046 102.943 102.047 -91.6608 29.017 102.945 29.0162 -43.8186 GPRESSURE: 3739000 216.681 145.553 86.8525 92.3022 6.08002 30.1197 -4.1785 111.644 -97.5319 PRESSAVG: 3739000 3.73363 10.8624 7.80345 10.8624 7.05786 15.16 7.80347 15.1601 -32.3139 GPRESSAVG: 3739000 3.58981 11.4327 7.03567 10.5702 7.20137 14.711 7.55517 15.4361 -32.3343 TIMING: 3739000 CPU: 10258, 0.00258936/step Wall: 10258, 0.00258936/step, 0.906994 hours remaining, 210.542969 MB of memory in use. ENERGY: 3739000 588.4403 1793.5996 1707.5039 96.7873 -212128.9783 18187.1348 0.0000 0.0000 34800.0332 -154955.4791 301.8039 -189755.5123 -154865.0147 300.0219 8.4895 41.7431 561429.5376 -7.1741 -7.1810 PRESSURE: 3740000 -232.236 66.3171 116.044 66.3168 -43.3109 -120.617 116.042 -120.615 -94.705 GPRESSURE: 3740000 -231.809 116.908 81.429 86.5454 -3.46442 -231.111 138.759 -21.213 -33.9617 PRESSAVG: 3740000 8.53892 -8.74919 -0.728735 -8.74915 -10.9672 -7.39073 -0.72873 -7.39072 17.2795 GPRESSAVG: 3740000 8.46315 -9.25158 -0.519638 -8.51071 -11.3019 -6.76269 -0.807408 -7.62103 17.4898 TIMING: 3740000 CPU: 10260.6, 0.00258663/step Wall: 10260.6, 0.00258663/step, 0.90532 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: 3740000 622.6644 1814.2827 1731.8813 105.9636 -211765.8771 18018.1196 0.0000 0.0000 34560.5166 -154912.4488 299.7267 -189472.9654 -154817.2394 300.4305 -123.4171 -89.7451 561298.4173 4.9504 4.8837 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 ============== 10264.7 LDB: ============== END OF LOAD BALANCING =============== 10264.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10264.7 LDB: ============= START OF LOAD BALANCING ============== 10264.9 LDB: Largest compute 5832 load 0.024877 is 20.9% of average load 0.119063 LDB: Average compute 0.001345 is 1.1% of average load 0.119063 LDB: TIME 10264.9 LOAD: AVG 0.119063 MAX 0.177316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.188 MB LDB: TIME 10264.9 LOAD: AVG 0.119063 MAX 0.177316 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: TIME 10264.9 LOAD: AVG 0.119063 MAX 0.177316 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: ============== END OF LOAD BALANCING =============== 10264.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10264.9 PRESSURE: 3741000 -1.30045 111.8 -70.0018 111.8 -157.921 79.6017 -70.0019 79.602 2.13163 GPRESSURE: 3741000 79.3802 136.587 -36.8411 86.1952 -125.489 94.2776 0.457772 55.506 6.15694 PRESSAVG: 3741000 -6.58163 -13.7372 5.52034 -13.7372 -11.7459 2.57675 5.5204 2.57673 11.7535 GPRESSAVG: 3741000 -6.48002 -13.6512 5.22492 -13.9868 -11.6934 2.75581 5.8284 2.08861 11.8943 TIMING: 3741000 CPU: 10263.2, 0.00266179/step Wall: 10263.2, 0.00266179/step, 0.930887 hours remaining, 207.851562 MB of memory in use. ENERGY: 3741000 586.5509 1722.2534 1736.3438 88.9714 -211498.2814 18084.2309 0.0000 0.0000 34438.7828 -154841.1484 298.6710 -189279.9311 -154749.4511 300.4297 -52.3632 -13.3174 562533.3188 -2.1913 -2.0930 PRESSURE: 3742000 -434.372 -121.845 -129.442 -121.845 21.5628 -122.664 -129.442 -122.665 109.868 GPRESSURE: 3742000 -384.764 -126.681 -104.631 -13.0799 43.8817 -80.4907 -108.837 -123.775 137.226 PRESSAVG: 3742000 6.56029 0.721111 -9.09132 0.721099 22.3605 -10.1191 -9.09132 -10.1191 -33.0559 GPRESSAVG: 3742000 6.38085 0.394175 -8.81953 1.18056 22.3875 -10.3476 -9.05994 -9.70158 -33.1411 TIMING: 3742000 CPU: 10265.8, 0.00257158/step Wall: 10265.8, 0.00257158/step, 0.898625 hours remaining, 208.054688 MB of memory in use. ENERGY: 3742000 588.5018 1798.6804 1712.4424 102.6554 -212266.9267 18142.9777 0.0000 0.0000 34726.0142 -155195.6548 301.1620 -189921.6691 -155109.9210 300.1660 -100.9802 -67.8855 561995.3085 -1.3784 -1.4576 PRESSURE: 3743000 -131.66 -4.30281 -139.734 -4.30318 -140.218 -101.621 -139.734 -101.621 -230.728 GPRESSURE: 3743000 -91.5815 -26.3371 -70.1754 -0.977105 -53.1944 -68.1806 -95.8077 -69.9148 -252.979 PRESSAVG: 3743000 -10.0462 -12.8637 -9.6353 -12.8637 -38.9193 -5.50976 -9.63528 -5.50972 49.775 GPRESSAVG: 3743000 -10.3019 -12.6578 -9.51677 -12.9188 -38.4911 -5.61068 -10.2375 -6.13857 49.6222 TIMING: 3743000 CPU: 10268.4, 0.00257791/step Wall: 10268.4, 0.00257791/step, 0.900119 hours remaining, 208.054688 MB of memory in use. ENERGY: 3743000 626.2033 1796.8601 1730.5025 102.5124 -212313.1861 18140.6527 0.0000 0.0000 34660.8781 -155255.5770 300.5971 -189916.4551 -155156.3758 299.7929 -167.5353 -132.5850 561432.2787 0.2699 0.2764 PRESSURE: 3744000 -0.61788 -50.1967 17.9382 -50.1955 -31.7648 -68.7084 17.9373 -68.7092 170.468 GPRESSURE: 3744000 16.0422 -27.5812 59.1229 -42.4713 26.9803 -95.9835 27.3363 -59.7506 198.467 PRESSAVG: 3744000 -8.40029 -21.8841 -21.1251 -21.8841 -18.1272 -15.8735 -21.1251 -15.8734 21.9583 GPRESSAVG: 3744000 -8.56325 -21.5774 -21.1585 -22.4813 -18.3099 -16.2845 -20.2785 -15.3615 22.2463 TIMING: 3744000 CPU: 10271, 0.00257606/step Wall: 10271, 0.00257606/step, 0.89876 hours remaining, 208.054688 MB of memory in use. ENERGY: 3744000 595.9945 1849.2110 1731.8207 113.3641 -212263.2884 18196.0654 0.0000 0.0000 34293.6224 -155483.2101 297.4121 -189776.8326 -155378.1340 299.3444 46.0284 80.4964 561105.7659 -1.5231 -1.5423 LDB: ============= START OF LOAD BALANCING ============== 10275 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10275 LDB: =============== DONE WITH MIGRATION ================ 10275 LDB: ============= START OF LOAD BALANCING ============== 10275.3 LDB: Largest compute 5832 load 0.023735 is 19.9% of average load 0.119062 LDB: Average compute 0.001347 is 1.1% of average load 0.119062 LDB: TIME 10275.3 LOAD: AVG 0.119062 MAX 0.171927 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 10275.3 LOAD: AVG 0.119062 MAX 0.171927 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 10275.3 LOAD: AVG 0.119062 MAX 0.171927 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10275.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10275.3 PRESSURE: 3745000 108.246 32.7062 18.3917 32.7056 71.6006 45.6544 18.3924 45.6544 -120.813 GPRESSURE: 3745000 113.372 122.944 72.5016 15.5441 103.683 42.2526 53.4661 6.42476 -59.6018 PRESSAVG: 3745000 23.1378 -27.1783 25.6011 -27.1783 -18.6049 29.221 25.6011 29.221 2.06963 GPRESSAVG: 3745000 23.2749 -27.624 25.6548 -26.5374 -18.6634 29.3754 25.4896 29.0533 2.16022 TIMING: 3745000 CPU: 10273.6, 0.00259966/step Wall: 10273.6, 0.00259966/step, 0.906269 hours remaining, 209.390625 MB of memory in use. ENERGY: 3745000 603.5840 1811.5298 1715.7049 96.8612 -212869.3190 18422.0510 0.0000 0.0000 34246.6895 -155972.8987 297.0051 -190219.5882 -155876.0049 298.3774 19.6779 52.4844 560694.5704 2.2008 2.2573 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 167.348 22.8076 -38.5822 22.8078 -147.649 -102.321 -38.5836 -102.322 -138.207 GPRESSURE: 3746000 190.873 14.3494 -47.3148 15.3434 -60.5785 -89.2514 -29.334 -32.4526 -150.19 PRESSAVG: 3746000 -14.5781 -6.39669 -4.87226 -6.39671 5.80468 -2.08235 -4.87226 -2.08234 6.30637 GPRESSAVG: 3746000 -14.6037 -6.64757 -4.82855 -6.35904 5.76663 -1.8914 -5.03338 -1.81944 6.20479 TIMING: 3746000 CPU: 10276.2, 0.00265812/step Wall: 10276.2, 0.00265812/step, 0.925913 hours remaining, 209.390625 MB of memory in use. ENERGY: 3746000 605.5120 1793.8152 1718.2810 98.6752 -212450.2983 18205.3462 0.0000 0.0000 34196.9765 -155831.6921 296.5739 -190028.6686 -155739.6636 297.8036 -39.5028 -6.6319 561604.5864 -0.8224 -0.8774 PRESSURE: 3747000 -67.7499 4.30464 -174.863 4.30499 -53.8276 2.40034 -174.863 2.40058 138.025 GPRESSURE: 3747000 -73.7031 -20.2128 -189.968 -45.7294 -1.37794 -19.4742 -221.571 -25.7543 180.566 PRESSAVG: 3747000 -5.70092 -22.1589 -36.3153 -22.1588 12.6473 17.8053 -36.3153 17.8053 -6.96308 GPRESSAVG: 3747000 -5.64134 -21.9384 -36.1808 -22.446 12.495 17.842 -36.2637 17.637 -6.792 TIMING: 3747000 CPU: 10278.8, 0.00258541/step Wall: 10278.8, 0.00258541/step, 0.899867 hours remaining, 209.390625 MB of memory in use. ENERGY: 3747000 587.1114 1810.7350 1705.7145 91.9387 -212457.6703 18314.3665 0.0000 0.0000 34500.9466 -155446.8577 299.2101 -189947.8043 -155348.9272 298.2656 5.4823 35.1617 561332.6431 -0.0055 0.0206 PRESSURE: 3748000 -170.215 -163.69 -85.6614 -163.691 65.0754 21.4631 -85.6602 21.4622 -145.091 GPRESSURE: 3748000 -109.448 -122.028 -111.591 -90.6179 100.435 50.7103 -16.2727 21.5691 -144.559 PRESSAVG: 3748000 -43.8501 7.90788 -2.05476 7.90793 -0.590144 31.9393 -2.05472 31.9394 50.3686 GPRESSAVG: 3748000 -43.9055 7.97898 -1.94796 8.01223 -0.456193 31.9377 -1.95699 32.0803 50.3475 TIMING: 3748000 CPU: 10281.4, 0.0025831/step Wall: 10281.4, 0.0025831/step, 0.898346 hours remaining, 209.390625 MB of memory in use. ENERGY: 3748000 568.7343 1767.2369 1722.5450 99.1770 -212053.1653 17999.1162 0.0000 0.0000 34371.4980 -155524.8580 298.0875 -189896.3559 -155422.4357 298.9935 -83.4101 -51.1903 561336.1411 1.9761 1.9953 LDB: ============= START OF LOAD BALANCING ============== 10285.4 LDB: ============== END OF LOAD BALANCING =============== 10285.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10285.4 LDB: ============= START OF LOAD BALANCING ============== 10285.7 LDB: Largest compute 5832 load 0.024587 is 20.6% of average load 0.119111 LDB: Average compute 0.001345 is 1.1% of average load 0.119111 LDB: TIME 10285.7 LOAD: AVG 0.119111 MAX 0.172533 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.805 MB LDB: TIME 10285.7 LOAD: AVG 0.119111 MAX 0.172533 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.805 MB LDB: TIME 10285.7 LOAD: AVG 0.119111 MAX 0.172533 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.805 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10285.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10285.7 PRESSURE: 3749000 5.32434 -21.8647 64.418 -21.8638 39.8802 -27.9791 64.4185 -27.9787 -120.523 GPRESSURE: 3749000 11.0879 -42.0484 51.0711 -36.5527 127.779 -21.2045 86.1332 -13.553 -114.287 PRESSAVG: 3749000 8.45812 -14.2574 21.2861 -14.2573 25.1369 8.14576 21.2861 8.14579 -25.005 GPRESSAVG: 3749000 8.34837 -14.0715 21.3557 -15.0107 25.1164 7.83367 20.9554 8.23409 -25.0133 TIMING: 3749000 CPU: 10284, 0.00260191/step Wall: 10284, 0.00260191/step, 0.904164 hours remaining, 209.375000 MB of memory in use. ENERGY: 3749000 647.4972 1834.7002 1732.4080 89.7569 -212177.2818 18431.0028 0.0000 0.0000 34174.6942 -155267.2225 296.3807 -189441.9166 -155178.4477 299.2838 -25.1060 8.1932 563232.6370 2.8633 2.8172 WRITING VELOCITIES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3750000 WRITING COORDINATES TO RESTART FILE AT STEP 3750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3750000 117.933 -75.9901 -57.9708 -75.9899 40.0148 -113.108 -57.972 -113.108 -181.689 GPRESSURE: 3750000 165.609 31.0495 -153.531 -103.346 91.872 -66.9328 -58.4208 -74.7509 -176.369 PRESSAVG: 3750000 -9.16052 2.57822 25.5842 2.57822 16.458 1.37606 25.5842 1.37608 -12.9946 GPRESSAVG: 3750000 -8.88482 2.93016 25.8508 2.68888 16.164 1.82014 25.5395 0.8597 -12.9375 TIMING: 3750000 CPU: 10286.9, 0.00293535/step Wall: 10286.9, 0.00293535/step, 1.01922 hours remaining, 209.578125 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: 3750000 623.4740 1803.3910 1710.0125 100.2064 -212443.5993 18271.8235 0.0000 0.0000 34577.4132 -155357.2788 299.8733 -189934.6920 -155267.7493 299.5363 -7.9137 27.0372 561591.5713 -1.8990 -1.8861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3750000 PRESSURE: 3751000 -189.319 -117.68 -66.8617 -117.681 59.705 -91.6459 -66.8618 -91.6465 -172.837 GPRESSURE: 3751000 -163.929 0.857114 -35.8311 -147.733 86.7285 -52.2047 -80.8897 -81.7022 -141.227 PRESSAVG: 3751000 -20.704 26.847 -3.63961 26.8469 -7.53046 6.09644 -3.63961 6.09642 23.0772 GPRESSAVG: 3751000 -20.8922 26.3706 -3.94048 27.028 -7.25449 6.0943 -3.3407 6.39349 23.0619 TIMING: 3751000 CPU: 10289.5, 0.00257814/step Wall: 10289.5, 0.00257814/step, 0.894471 hours remaining, 209.578125 MB of memory in use. ENERGY: 3751000 601.0278 1815.0072 1720.1220 90.5311 -211943.6589 18026.8149 0.0000 0.0000 34523.1483 -155167.0075 299.4026 -189690.1559 -155071.3675 298.9284 -100.8168 -72.8092 561499.2887 -1.7191 -1.6949 PRESSURE: 3752000 35.2476 -212.663 76.8819 -212.664 -141.139 41.8457 76.8816 41.8449 -25.8366 GPRESSURE: 3752000 87.6512 -228.348 67.5619 -209.041 -37.8247 41.9394 173.651 27.7778 -91.0475 PRESSAVG: 3752000 6.93434 5.46403 -23.4663 5.46404 20.8173 -18.5307 -23.4663 -18.5307 -16.265 GPRESSAVG: 3752000 6.75254 5.7725 -23.747 5.53062 21.0306 -18.606 -23.0651 -18.5077 -16.4432 TIMING: 3752000 CPU: 10292.1, 0.00257982/step Wall: 10292.1, 0.00257982/step, 0.894338 hours remaining, 209.578125 MB of memory in use. ENERGY: 3752000 609.0070 1779.3491 1717.0150 94.3878 -212113.9464 18203.0370 0.0000 0.0000 34367.8533 -155343.2971 298.0558 -189711.1504 -155253.6496 299.7609 -43.9094 -13.7403 562404.4923 3.8289 3.7800 LDB: ============= START OF LOAD BALANCING ============== 10296.1 LDB: ============== END OF LOAD BALANCING =============== 10296.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10296.1 LDB: ============= START OF LOAD BALANCING ============== 10296.4 LDB: Largest compute 5832 load 0.024383 is 20.5% of average load 0.119094 LDB: Average compute 0.001341 is 1.1% of average load 0.119094 LDB: TIME 10296.4 LOAD: AVG 0.119094 MAX 0.172784 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 206.934 MB LDB: TIME 10296.4 LOAD: AVG 0.119094 MAX 0.172784 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: TIME 10296.4 LOAD: AVG 0.119094 MAX 0.172784 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 206.934 MB LDB: ============== END OF LOAD BALANCING =============== 10296.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10296.4 PRESSURE: 3753000 42.9125 -78.8876 -75.0342 -78.8888 29.7508 -12.4837 -75.0341 -12.4835 87.6916 GPRESSURE: 3753000 46.7535 -103.172 -30.9015 -40.9412 62.8988 -35.4611 -19.0244 48.5044 146.589 PRESSAVG: 3753000 15.2514 -30.2606 4.67519 -30.2606 -1.31038 3.73374 4.67518 3.73378 -14.4383 GPRESSAVG: 3753000 15.4159 -30.4697 4.31973 -30.4122 -1.74794 3.89784 4.6253 3.48174 -14.1553 TIMING: 3753000 CPU: 10294.7, 0.00258765/step Wall: 10294.7, 0.00258765/step, 0.896332 hours remaining, 209.246094 MB of memory in use. ENERGY: 3753000 646.6628 1769.0481 1714.1544 95.8566 -212165.9183 18159.3224 0.0000 0.0000 34524.7957 -155256.0783 299.4169 -189780.8740 -155158.1328 299.5601 53.4517 85.4139 560447.7575 -0.1657 -0.1624 PRESSURE: 3754000 -358.143 -91.5666 65.0356 -91.5677 -69.2964 -1.75798 65.0357 -1.75818 -201.296 GPRESSURE: 3754000 -293.503 -150.645 25.1545 -109.622 -55.9013 -56.7165 47.5133 -39.8271 -184.852 PRESSAVG: 3754000 -7.31152 10.9564 -3.54776 10.9564 3.16319 10.5968 -3.54774 10.5967 -0.706568 GPRESSAVG: 3754000 -7.09379 10.7012 -3.27072 11.2727 3.19193 10.3122 -3.82526 10.8503 -0.867641 TIMING: 3754000 CPU: 10297.2, 0.00256947/step Wall: 10297.2, 0.00256947/step, 0.889322 hours remaining, 209.316406 MB of memory in use. ENERGY: 3754000 588.5891 1757.3293 1707.3022 109.1862 -211796.2320 18021.3999 0.0000 0.0000 34497.7827 -155114.6426 299.1827 -189612.4253 -155019.0280 299.4951 -209.5783 -178.0852 563646.6874 -1.6183 -1.5898 PRESSURE: 3755000 -191.27 -7.12045 -242.066 -7.12111 -326.161 94.6956 -242.065 94.6949 94.4032 GPRESSURE: 3755000 -190.07 8.41079 -258.076 -7.09731 -276.386 29.8489 -255.429 74.5984 155.844 PRESSAVG: 3755000 -19.6713 35.7818 -0.721287 35.7818 47.4866 5.82947 -0.721291 5.82941 -18.5813 GPRESSAVG: 3755000 -19.8607 36.4275 -0.480943 35.7456 47.7403 6.24818 -0.748786 5.86777 -18.7145 TIMING: 3755000 CPU: 10299.8, 0.00257323/step Wall: 10299.8, 0.00257323/step, 0.889909 hours remaining, 209.316406 MB of memory in use. ENERGY: 3755000 610.9704 1747.6212 1733.3465 94.8604 -212466.9351 18289.7317 0.0000 0.0000 34443.3086 -155547.0964 298.7102 -189990.4050 -155448.6499 299.2831 -141.0094 -103.5376 563613.8597 3.0780 3.0550 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 32.7811 -208.496 36.4606 -208.496 35.7459 -14.7262 36.4608 -14.7272 -117.766 GPRESSURE: 3756000 33.1285 -221.597 97.5957 -111.699 82.4803 36.0891 45.2751 -5.95141 -75.7741 PRESSAVG: 3756000 27.2007 11.6703 -9.15971 11.6703 -9.28671 -20.8758 -9.15969 -20.8758 -24.9583 GPRESSAVG: 3756000 27.4107 11.4588 -8.99373 11.8716 -9.29273 -21.2916 -9.11709 -20.4281 -25.0419 TIMING: 3756000 CPU: 10302.4, 0.00262287/step Wall: 10302.4, 0.00262287/step, 0.906347 hours remaining, 209.316406 MB of memory in use. ENERGY: 3756000 616.8799 1844.9181 1706.5522 98.3188 -212462.9606 18161.1446 0.0000 0.0000 34512.4210 -155522.7259 299.3096 -190035.1469 -155428.5300 298.5911 -16.4131 13.2782 559711.9521 -2.3481 -2.3080 LDB: ============= START OF LOAD BALANCING ============== 10306.5 LDB: ============== END OF LOAD BALANCING =============== 10306.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10306.5 LDB: ============= START OF LOAD BALANCING ============== 10306.7 LDB: Largest compute 5832 load 0.023004 is 19.3% of average load 0.119108 LDB: Average compute 0.001344 is 1.1% of average load 0.119108 LDB: TIME 10306.7 LOAD: AVG 0.119108 MAX 0.169443 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 10306.7 LOAD: AVG 0.119108 MAX 0.169443 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 10306.7 LOAD: AVG 0.119108 MAX 0.169443 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: ============== END OF LOAD BALANCING =============== 10306.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10306.7 PRESSURE: 3757000 -193.192 -114.429 140.799 -114.428 -117.229 45.6021 140.8 45.6015 23.9423 GPRESSURE: 3757000 -178.623 -108.028 194.895 -193.168 -119.342 44.862 48.9471 6.76185 105.151 PRESSAVG: 3757000 16.7555 1.76001 -2.49014 1.76002 4.61917 24.6106 -2.4901 24.6106 -0.720659 GPRESSAVG: 3757000 16.7578 1.29558 -2.08757 1.99579 4.45796 25.0682 -2.54717 24.466 -0.513556 TIMING: 3757000 CPU: 10305, 0.00259018/step Wall: 10305, 0.00259018/step, 0.894332 hours remaining, 210.535156 MB of memory in use. ENERGY: 3757000 628.7907 1814.8460 1715.0263 103.4732 -212771.5231 18283.8379 0.0000 0.0000 34781.5075 -155444.0415 301.6433 -190225.5490 -155354.8857 298.8044 -95.4930 -64.2712 562452.1683 6.8847 6.9007 PRESSURE: 3758000 61.4573 134.469 -44.5333 134.468 -158.718 162.809 -44.533 162.808 71.9737 GPRESSURE: 3758000 84.0047 146.274 -20.2014 140.573 -105.086 100.635 25.8586 118.366 93.4731 PRESSAVG: 3758000 -12.2947 10.3635 34.7159 10.3635 -4.96611 11.0132 34.7159 11.0132 6.51044 GPRESSAVG: 3758000 -12.4173 10.44 34.7234 10.1952 -4.9631 10.83 34.7287 11.1519 6.37219 TIMING: 3758000 CPU: 10307.6, 0.002584/step Wall: 10307.6, 0.002584/step, 0.89148 hours remaining, 210.738281 MB of memory in use. ENERGY: 3758000 608.8700 1820.5140 1733.7395 97.2587 -212503.0260 18324.3168 0.0000 0.0000 34618.5181 -155299.8090 300.2297 -189918.3270 -155197.8997 299.1215 -8.4292 24.1304 562019.0158 -3.5834 -3.6694 PRESSURE: 3759000 27.6982 -63.215 63.4942 -63.2153 5.09731 24.6138 63.4936 24.6147 -216.024 GPRESSURE: 3759000 37.9323 -23.247 126.901 -63.9201 65.4257 2.48236 -45.8273 54.0941 -160.025 PRESSAVG: 3759000 20.6485 6.77631 -11.9595 6.77628 -10.6853 41.6732 -11.9595 41.6732 -8.61074 GPRESSAVG: 3759000 20.3767 6.82649 -11.9455 7.07065 -10.3803 41.6924 -11.656 41.6338 -8.63905 TIMING: 3759000 CPU: 10310.2, 0.00257876/step Wall: 10310.2, 0.00257876/step, 0.888957 hours remaining, 210.738281 MB of memory in use. ENERGY: 3759000 621.6424 1776.5372 1720.2102 104.9179 -212446.6118 18247.0872 0.0000 0.0000 34402.7521 -155573.4647 298.3585 -189976.2169 -155478.0811 298.8595 -61.0762 -18.8889 561892.5792 0.4508 0.4525 PRESSURE: 3760000 -309.934 74.7478 57.38 74.7488 51.7537 -38.092 57.3802 -38.0922 -28.0293 GPRESSURE: 3760000 -273.286 26.6856 67.3298 87.8266 61.9231 9.74783 62.6165 -27.8511 27.3624 PRESSAVG: 3760000 0.137755 1.2093 -18.912 1.20931 22.8622 33.4818 -18.912 33.4818 -24.7901 GPRESSAVG: 3760000 0.326618 1.42995 -18.674 0.747899 22.4225 34.1422 -19.2149 33.0953 -24.6034 TIMING: 3760000 CPU: 10312.8, 0.00257274/step Wall: 10312.8, 0.00257274/step, 0.886165 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: 3760000 577.5548 1811.2516 1738.4083 98.2253 -212397.8181 18134.5966 0.0000 0.0000 34622.7829 -155414.9988 300.2667 -190037.7816 -155330.4046 298.4048 -95.4033 -61.3336 561582.0121 -0.5967 -0.6181 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3760000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3760000 WRITING COORDINATES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10316.8 LDB: ============== END OF LOAD BALANCING =============== 10316.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10316.8 LDB: ============= START OF LOAD BALANCING ============== 10317.1 LDB: Largest compute 5832 load 0.022242 is 18.7% of average load 0.119097 LDB: Average compute 0.001347 is 1.1% of average load 0.119097 LDB: TIME 10317.1 LOAD: AVG 0.119097 MAX 0.169172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.77 MB LDB: TIME 10317.1 LOAD: AVG 0.119097 MAX 0.169172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: TIME 10317.1 LOAD: AVG 0.119097 MAX 0.169172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10317.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10317.1 PRESSURE: 3761000 -51.4416 -117.507 -72.9954 -117.507 -142.556 114.462 -72.9957 114.461 253.155 GPRESSURE: 3761000 -2.86709 -75.3085 -17.0347 -55.4661 -143.864 138.796 -40.5761 -41.6353 299.092 PRESSAVG: 3761000 7.92841 0.650575 6.0811 0.650565 -3.87253 40.9338 6.08103 40.9338 -1.20303 GPRESSAVG: 3761000 8.22892 0.315804 6.16169 1.03533 -3.90736 40.9866 6.06369 40.4852 -1.46255 TIMING: 3761000 CPU: 10315.4, 0.00259369/step Wall: 10315.4, 0.00259369/step, 0.89266 hours remaining, 209.703125 MB of memory in use. ENERGY: 3761000 603.3642 1791.3648 1735.2333 107.3850 -212206.4559 18226.4897 0.0000 0.0000 34451.1638 -155291.4550 298.7784 -189742.6188 -155199.7137 299.2465 19.7193 50.7870 561764.2998 0.9510 0.9530 PRESSURE: 3762000 1.3163 -81.9562 13.7591 -81.9554 258.473 -61.5828 13.7581 -61.5834 125.947 GPRESSURE: 3762000 52.9189 -38.1323 32.279 -79.5141 262.755 -25.8927 6.38905 -69.4738 175.491 PRESSAVG: 3762000 7.87 -0.939417 -32.4442 -0.939408 36.108 47.1159 -32.4442 47.1158 -30.8282 GPRESSAVG: 3762000 7.48055 -0.669454 -33.0181 -1.15566 36.5591 46.9758 -31.9881 47.3317 -30.9674 TIMING: 3762000 CPU: 10317.9, 0.00256204/step Wall: 10317.9, 0.00256204/step, 0.881057 hours remaining, 209.906250 MB of memory in use. ENERGY: 3762000 591.9036 1789.2417 1739.6775 109.2422 -212360.5215 18315.9488 0.0000 0.0000 34379.5843 -155434.9233 298.1576 -189814.5076 -155342.9789 299.5686 128.5786 163.7215 561306.5888 4.3833 4.3574 PRESSURE: 3763000 127.248 -67.8021 9.31064 -67.8013 -31.3435 -69.5881 9.30982 -69.5879 -389.525 GPRESSURE: 3763000 168.949 18.6786 -17.2903 -38.6617 -31.4123 12.8368 -9.3448 -31.9856 -339.411 PRESSAVG: 3763000 32.9276 -23.6885 5.11698 -23.6885 8.44652 16.2929 5.11696 16.2929 -25.3039 GPRESSAVG: 3763000 33.1406 -23.7669 5.55554 -23.7987 8.39375 16.3108 4.2806 16.702 -25.4554 TIMING: 3763000 CPU: 10320.5, 0.00257296/step Wall: 10320.5, 0.00257296/step, 0.884098 hours remaining, 209.906250 MB of memory in use. ENERGY: 3763000 623.1360 1821.1430 1738.5336 101.3280 -212199.2306 18088.2159 0.0000 0.0000 34570.3885 -155256.4856 299.8123 -189826.8741 -155168.1206 299.3445 -97.8734 -67.2914 561231.2393 5.3567 5.3597 PRESSURE: 3764000 58.6625 -47.4567 13.0212 -47.4576 52.623 114.506 13.0204 114.505 305.647 GPRESSURE: 3764000 109.224 34.4861 -47.3834 -169.862 110.226 62.3246 15.3882 153.64 312.501 PRESSAVG: 3764000 -1.9408 -29.9521 -21.0742 -29.9521 -2.12227 -12.4867 -21.0742 -12.4866 17.9168 GPRESSAVG: 3764000 -1.90226 -29.636 -21.563 -30.0911 -2.02411 -12.556 -20.3566 -12.5248 17.7552 TIMING: 3764000 CPU: 10323.1, 0.00257667/step Wall: 10323.1, 0.00257667/step, 0.884658 hours remaining, 209.906250 MB of memory in use. ENERGY: 3764000 595.6071 1831.2961 1765.3175 95.9444 -212548.3784 18427.4231 0.0000 0.0000 34563.7971 -155268.9932 299.7552 -189832.7903 -155180.2585 299.6572 138.9775 177.3169 559911.4802 4.6179 4.6096 LDB: ============= START OF LOAD BALANCING ============== 10327.1 LDB: ============== END OF LOAD BALANCING =============== 10327.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10327.1 LDB: ============= START OF LOAD BALANCING ============== 10327.4 LDB: Largest compute 5832 load 0.022862 is 19.2% of average load 0.119133 LDB: Average compute 0.001348 is 1.1% of average load 0.119133 LDB: TIME 10327.4 LOAD: AVG 0.119133 MAX 0.171393 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.027 MB LDB: TIME 10327.4 LOAD: AVG 0.119133 MAX 0.171393 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 10327.4 LOAD: AVG 0.119133 MAX 0.171393 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10327.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10327.4 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: 3765000 -42.9574 -165.96 136.2 -165.959 -130.135 -183.694 136.2 -183.693 -32.5188 GPRESSURE: 3765000 -86.4819 -230.67 69.0102 -135.352 -35.0579 -195.162 133.038 -164.18 15.3243 PRESSAVG: 3765000 -2.91598 24.6162 4.1151 24.6163 -32.6436 38.7323 4.11509 38.7322 36.2604 GPRESSAVG: 3765000 -3.06916 24.1544 4.44924 24.8762 -32.9464 38.8915 3.33282 38.8779 36.5271 TIMING: 3765000 CPU: 10325.8, 0.00269233/step Wall: 10325.8, 0.00269233/step, 0.923618 hours remaining, 209.769531 MB of memory in use. ENERGY: 3765000 609.1507 1778.1377 1712.3002 113.5519 -211775.5684 17918.9141 0.0000 0.0000 34412.4504 -155231.0634 298.4426 -189643.5139 -155137.9004 299.8294 -68.5370 -35.4052 561640.6085 0.2336 0.1705 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3765000 PRESSURE: 3766000 12.0549 2.45551 -15.5242 2.45534 -187.607 -118.385 -15.5245 -118.385 -30.8318 GPRESSURE: 3766000 47.0741 93.0947 -16.4839 -13.3401 -143.149 -142.495 26.5869 -137.15 -18.4854 PRESSAVG: 3766000 -2.06623 -40.9335 -15.7639 -40.9335 -5.73387 -30.8453 -15.7638 -30.8453 15.3363 GPRESSAVG: 3766000 -1.88713 -40.2322 -15.666 -40.9125 -5.65483 -31.2249 -15.6282 -30.7344 14.7974 TIMING: 3766000 CPU: 10338.3, 0.0125308/step Wall: 10338.3, 0.0125308/step, 4.29528 hours remaining, 209.769531 MB of memory in use. ENERGY: 3766000 593.3010 1786.1719 1721.2873 108.8800 -212097.9805 18126.3575 0.0000 0.0000 34368.1645 -155393.8183 298.0585 -189761.9828 -155301.3417 299.4145 -68.7948 -38.1867 560760.1901 2.5121 2.4185 PRESSURE: 3767000 -269.185 -33.4791 -6.09704 -33.4783 250.395 -80.4353 -6.0957 -80.4357 -67.5341 GPRESSURE: 3767000 -197.729 -42.799 -29.5957 -31.6907 253.586 -34.6046 -23.6463 -96.1125 -32.7106 PRESSAVG: 3767000 11.38 18.581 -33.4864 18.5809 -18.4557 -22.3434 -33.4863 -22.3434 5.22026 GPRESSAVG: 3767000 11.3521 18.2971 -33.7161 18.7439 -18.5109 -22.2054 -33.3577 -22.4999 5.30586 TIMING: 3767000 CPU: 10340.9, 0.00257737/step Wall: 10340.9, 0.00257737/step, 0.882749 hours remaining, 209.769531 MB of memory in use. ENERGY: 3767000 635.7249 1778.6409 1741.7884 104.1852 -212422.3493 18242.2366 0.0000 0.0000 34494.6446 -155425.1286 299.1554 -189919.7732 -155331.1882 299.1938 -28.7745 7.7158 561192.7713 -0.6185 -0.6177 PRESSURE: 3768000 -112.329 -10.8965 68.0996 -10.8961 -35.0675 -74.7569 68.0995 -74.7564 15.4427 GPRESSURE: 3768000 -95.5249 23.6373 63.7724 -0.562918 13.3585 -15.8923 6.23798 12.9749 48.9592 PRESSAVG: 3768000 -18.1193 -15.1558 5.85114 -15.1558 3.10302 -3.17461 5.8511 -3.17467 -18.4589 GPRESSAVG: 3768000 -18.0461 -15.6347 5.89923 -15.0804 3.23491 -3.503 5.79249 -2.75483 -18.6804 TIMING: 3768000 CPU: 10343.4, 0.00257335/step Wall: 10343.4, 0.00257335/step, 0.880658 hours remaining, 209.769531 MB of memory in use. ENERGY: 3768000 612.1747 1791.1937 1748.4221 103.5636 -212264.0549 18070.1346 0.0000 0.0000 34532.0128 -155406.5533 299.4795 -189938.5661 -155309.1325 298.7466 -43.9847 -11.0691 561261.0188 -11.1584 -11.1639 LDB: ============= START OF LOAD BALANCING ============== 10347.5 LDB: ============== END OF LOAD BALANCING =============== 10347.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10347.5 LDB: ============= START OF LOAD BALANCING ============== 10347.7 LDB: Largest compute 5832 load 0.022040 is 18.5% of average load 0.119113 LDB: Average compute 0.001336 is 1.1% of average load 0.119113 LDB: TIME 10347.7 LOAD: AVG 0.119113 MAX 0.174614 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 10347.7 LOAD: AVG 0.119113 MAX 0.174614 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.848 MB LDB: TIME 10347.7 LOAD: AVG 0.119113 MAX 0.174614 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.848 MB LDB: ============== END OF LOAD BALANCING =============== 10347.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10347.7 PRESSURE: 3769000 265.749 79.6719 -32.6133 79.6715 -93.2105 17.9686 -32.6128 17.9676 154.82 GPRESSURE: 3769000 245.685 39.5197 -0.511323 156.074 -23.077 -28.9901 -119.684 21.7916 201.51 PRESSAVG: 3769000 33.066 -2.21475 12.8427 -2.21478 -14.1478 -16.8173 12.8428 -16.8174 -16.2805 GPRESSAVG: 3769000 33.2148 -1.67695 12.4144 -2.17354 -14.2267 -16.9369 12.7157 -16.822 -16.4039 TIMING: 3769000 CPU: 10346, 0.00258979/step Wall: 10346, 0.00258979/step, 0.885563 hours remaining, 210.214844 MB of memory in use. ENERGY: 3769000 592.0571 1823.0140 1706.5095 101.2078 -212515.6295 18554.9880 0.0000 0.0000 34384.2363 -155353.6168 298.1979 -189737.8531 -155259.5670 298.9074 109.1196 141.3730 559288.6703 0.8792 0.8614 PRESSURE: 3770000 -222.252 45.3201 133.16 45.3195 -184.513 -70.8208 133.161 -70.8204 -125.084 GPRESSURE: 3770000 -134.686 35.0304 203.495 53.4495 -188.541 -63.4741 194.117 -36.2507 -108.127 PRESSAVG: 3770000 23.8538 -21.9587 15.1394 -21.9587 -18.9052 3.22049 15.1394 3.22053 -4.59679 GPRESSAVG: 3770000 23.7441 -21.8763 15.1838 -22.2776 -19.2067 3.27949 15.4587 3.26887 -4.15265 TIMING: 3770000 CPU: 10348.6, 0.00257509/step Wall: 10348.6, 0.00257509/step, 0.879823 hours remaining, 210.214844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3770000 577.8209 1793.0696 1717.7052 100.8851 -212095.7854 17918.7126 0.0000 0.0000 34496.7238 -155490.8682 299.1735 -189987.5921 -155394.4678 299.1037 -177.2828 -143.7847 560613.5496 0.1172 0.1283 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3770000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3770000 WRITING COORDINATES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3770000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3771000 -31.4882 188.62 -151.01 188.619 -51.7595 -114.984 -151.01 -114.984 -176.304 GPRESSURE: 3771000 5.69552 123.298 -82.0944 226.979 -37.282 -94.4529 -148.008 -88.1467 -141.565 PRESSAVG: 3771000 -2.1501 6.76861 20.2932 6.7686 -4.56567 9.53944 20.2932 9.53946 8.55359 GPRESSAVG: 3771000 -2.13384 6.58301 19.6376 6.89388 -4.45965 9.83581 20.3613 9.26344 8.20505 TIMING: 3771000 CPU: 10351.2, 0.00259601/step Wall: 10351.2, 0.00259601/step, 0.88625 hours remaining, 210.343750 MB of memory in use. ENERGY: 3771000 620.9743 1820.0161 1711.9085 91.6612 -211919.2374 18053.2289 0.0000 0.0000 34678.2158 -154943.2326 300.7475 -189621.4484 -154849.5213 299.3580 -86.5174 -57.7171 562964.9127 0.6126 0.5372 PRESSURE: 3772000 -123.696 -79.1521 -85.5371 -79.1517 -10.587 48.8506 -85.5379 48.8492 142.512 GPRESSURE: 3772000 -138.807 -11.5969 -35.728 -113.482 61.5664 69.7756 -91.9194 -5.4309 183.287 PRESSAVG: 3772000 42.7865 -18.6811 -34.2367 -18.6811 -24.8441 -10.4647 -34.2367 -10.4646 -18.8395 GPRESSAVG: 3772000 43.0274 -18.5279 -33.58 -18.8711 -24.8718 -10.5661 -34.4696 -10.3743 -19.005 TIMING: 3772000 CPU: 10353.8, 0.00257058/step Wall: 10353.8, 0.00257058/step, 0.876854 hours remaining, 210.343750 MB of memory in use. ENERGY: 3772000 600.3326 1806.4488 1709.1505 97.0801 -211853.5328 18011.4232 0.0000 0.0000 34573.7209 -155055.3766 299.8412 -189629.0976 -154960.4517 300.1885 2.7430 35.3488 561538.5371 -0.2991 -0.2832 LDB: ============= START OF LOAD BALANCING ============== 10357.8 LDB: ============== END OF LOAD BALANCING =============== 10357.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10357.8 LDB: ============= START OF LOAD BALANCING ============== 10358.1 LDB: Largest compute 5832 load 0.024807 is 20.8% of average load 0.119141 LDB: Average compute 0.001339 is 1.1% of average load 0.119141 LDB: TIME 10358.1 LOAD: AVG 0.119141 MAX 0.16899 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.441 MB LDB: TIME 10358.1 LOAD: AVG 0.119141 MAX 0.16899 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.512 MB LDB: TIME 10358.1 LOAD: AVG 0.119141 MAX 0.16899 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.512 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10358.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10358.1 PRESSURE: 3773000 8.64585 23.9466 9.87711 23.9465 367.298 55.1075 9.87796 55.1053 158.494 GPRESSURE: 3773000 87.9358 -1.89073 10.3772 75.5602 384.052 75.5248 24.0545 4.77675 159.748 PRESSAVG: 3773000 -70.4134 -2.49658 -14.354 -2.49661 51.111 -11.5927 -14.354 -11.5927 26.1767 GPRESSAVG: 3773000 -70.3609 -2.61481 -14.8497 -2.17824 50.8081 -11.3662 -14.3631 -11.3605 26.4529 TIMING: 3773000 CPU: 10356.4, 0.00258583/step Wall: 10356.4, 0.00258583/step, 0.881338 hours remaining, 209.250000 MB of memory in use. ENERGY: 3773000 606.6595 1806.9188 1737.2399 98.2900 -212082.1255 18286.4012 0.0000 0.0000 34828.2356 -154718.3805 302.0485 -189546.6162 -154625.5347 300.5722 178.1460 210.5787 560531.2878 2.2914 2.3000 PRESSURE: 3774000 85.1122 -115.585 32.5295 -115.585 249.447 -77.6961 32.5291 -77.6975 -109.454 GPRESSURE: 3774000 46.2088 -65.424 64.2654 -59.3062 270.087 -62.797 5.52203 -84.81 3.89783 PRESSAVG: 3774000 -28.8333 -9.01232 -1.84262 -9.01235 19.1076 0.0497832 -1.84261 0.0497957 27.1981 GPRESSAVG: 3774000 -28.9593 -8.57326 -1.30232 -9.05288 19.5499 -0.0186857 -1.9258 -0.161941 27.0409 TIMING: 3774000 CPU: 10358.9, 0.00257653/step Wall: 10358.9, 0.00257653/step, 0.877452 hours remaining, 209.250000 MB of memory in use. ENERGY: 3774000 602.4362 1839.7326 1757.4310 99.2479 -212105.4600 18233.3129 0.0000 0.0000 34594.3713 -154978.9281 300.0203 -189573.2994 -154886.0850 301.1077 75.0351 106.7311 559988.7886 5.8241 5.8772 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3775000 WRITING COORDINATES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3775000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3775000 108.892 -133.967 136.632 -133.967 109.695 54.5917 136.632 54.5927 120.007 GPRESSURE: 3775000 117.809 -138.281 115.282 -97.1334 101.064 10.1884 79.5693 116.98 214.407 PRESSAVG: 3775000 -1.89062 -18.0711 -3.66703 -18.0711 -6.33865 11.8944 -3.66701 11.8944 20.8435 GPRESSAVG: 3775000 -1.96034 -18.562 -4.14092 -18.1065 -6.30864 11.7261 -3.273 11.853 21.0411 TIMING: 3775000 CPU: 10361.6, 0.00261953/step Wall: 10361.6, 0.00261953/step, 0.891369 hours remaining, 209.250000 MB of memory in use. ENERGY: 3775000 587.4601 1796.2153 1735.4105 99.4083 -212005.5976 18211.3097 0.0000 0.0000 34713.2922 -154862.5016 301.0517 -189575.7937 -154768.1749 300.3454 112.8647 144.4268 559758.9592 4.2047 4.2574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3775000 PRESSURE: 3776000 -419.114 80.2485 122.048 80.2486 41.5998 12.4852 122.048 12.4844 -10.861 GPRESSURE: 3776000 -367.833 17.3272 141.765 162.151 68.7613 -60.087 140.767 -19.8595 10.808 PRESSAVG: 3776000 -11.9167 14.4016 20.452 14.4016 17.5761 10.9788 20.452 10.9788 -4.65937 GPRESSAVG: 3776000 -11.9097 14.5732 20.3254 14.2374 17.3162 11.0214 20.6851 11.1597 -4.43264 TIMING: 3776000 CPU: 10364.1, 0.00258438/step Wall: 10364.1, 0.00258438/step, 0.878691 hours remaining, 209.250000 MB of memory in use. ENERGY: 3776000 602.7875 1856.4565 1733.7288 98.8773 -212209.9948 18137.1900 0.0000 0.0000 34801.9686 -154978.9861 301.8207 -189780.9547 -154883.6403 300.6339 -129.4585 -96.0879 561330.0957 0.3333 0.3246 LDB: ============= START OF LOAD BALANCING ============== 10368.2 LDB: ============== END OF LOAD BALANCING =============== 10368.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10368.2 LDB: ============= START OF LOAD BALANCING ============== 10368.4 LDB: Largest compute 5832 load 0.023744 is 19.9% of average load 0.119056 LDB: Average compute 0.001333 is 1.1% of average load 0.119056 LDB: TIME 10368.4 LOAD: AVG 0.119056 MAX 0.171775 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 10368.4 LOAD: AVG 0.119056 MAX 0.171775 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.266 MB LDB: TIME 10368.4 LOAD: AVG 0.119056 MAX 0.171775 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.266 MB LDB: ============== END OF LOAD BALANCING =============== 10368.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10368.4 PRESSURE: 3777000 -175.176 -85.2922 -73.1825 -85.2919 -126.635 -6.69645 -73.1822 -6.69499 57.9957 GPRESSURE: 3777000 -111.746 -140.984 -98.677 -39.6703 -115.364 -77.1158 -20.8774 96.1134 76.8561 PRESSAVG: 3777000 11.7717 -4.79398 -29.9144 -4.79398 -2.10898 5.09997 -29.9144 5.09999 10.046 GPRESSAVG: 3777000 12.113 -4.62084 -29.7583 -4.86344 -2.02151 4.35698 -30.0808 5.34226 10.0159 TIMING: 3777000 CPU: 10366.7, 0.00259194/step Wall: 10366.7, 0.00259194/step, 0.880541 hours remaining, 209.390625 MB of memory in use. ENERGY: 3777000 583.3452 1783.7027 1738.4583 95.4978 -211881.4464 17960.4606 0.0000 0.0000 34940.0626 -154779.9193 303.0183 -189719.9819 -154682.1842 300.7836 -81.2719 -50.0846 561284.7180 6.5696 6.7025 PRESSURE: 3778000 -239.789 -66.1455 -111.188 -66.1458 -114.686 -24.3259 -111.188 -24.3258 -348.718 GPRESSURE: 3778000 -247.751 -100.099 -214.547 -38.3578 -67.4403 73.1374 -62.0297 -58.1892 -293.095 PRESSAVG: 3778000 -4.37883 -26.3939 1.55291 -26.3939 -21.0215 13.1564 1.55291 13.1564 17.6463 GPRESSAVG: 3778000 -4.39164 -26.5307 1.69198 -26.4944 -21.0764 14.1224 1.66905 12.7337 17.6514 TIMING: 3778000 CPU: 10369.3, 0.00257941/step Wall: 10369.3, 0.00257941/step, 0.875565 hours remaining, 209.390625 MB of memory in use. ENERGY: 3778000 613.2239 1761.1016 1750.5061 105.4062 -211573.0825 17797.5047 0.0000 0.0000 34512.6794 -155032.6605 299.3119 -189545.3399 -154938.9214 300.9690 -234.3979 -202.7623 562298.6408 -2.5847 -2.6055 PRESSURE: 3779000 -158.936 26.3612 167.202 26.3625 -28.3029 22.5173 167.202 22.5168 -100.638 GPRESSURE: 3779000 -149.136 56.7922 77.3896 41.8703 48.2725 78.7085 233.717 17.6066 -84.5037 PRESSAVG: 3779000 25.619 -22.0256 -25.6344 -22.0256 0.208448 1.55847 -25.6344 1.55849 -5.33979 GPRESSAVG: 3779000 25.9399 -21.658 -25.3594 -22.0219 0.383787 1.68186 -25.5879 1.44785 -5.57241 TIMING: 3779000 CPU: 10371.9, 0.00257659/step Wall: 10371.9, 0.00257659/step, 0.873893 hours remaining, 209.390625 MB of memory in use. ENERGY: 3779000 562.1091 1836.8205 1719.7822 91.9671 -211911.9902 18048.6992 0.0000 0.0000 34528.8664 -155123.7456 299.4522 -189652.6120 -155028.9155 300.3351 -95.9589 -61.7892 562781.7408 6.8292 6.9171 WRITING VELOCITIES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3780000 51.2348 -74.9992 -70.075 -74.9991 -167.283 -89.197 -70.0755 -89.1969 132.255 GPRESSURE: 3780000 101.823 -59.4724 -104.551 -58.6738 -114.251 -110.965 -89.1821 -169.262 136.179 PRESSAVG: 3780000 -1.212 21.9383 -26.6343 21.9383 -9.94584 32.2209 -26.6343 32.2209 35.2098 GPRESSAVG: 3780000 -1.11548 21.436 -26.8191 21.9258 -10.2571 32.4023 -26.5436 32.5459 35.2673 TIMING: 3780000 CPU: 10374.5, 0.00258278/step Wall: 10374.5, 0.00258278/step, 0.875275 hours remaining, 209.390625 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: 3780000 616.1747 1786.7230 1730.5731 106.8374 -212472.9049 18349.0058 0.0000 0.0000 34729.6791 -155153.9118 301.1938 -189883.5909 -155055.1386 299.6703 5.4021 41.2505 562255.9270 8.0173 7.9649 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3780000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3780000 WRITING COORDINATES TO RESTART FILE AT STEP 3780000 FINISHED WRITING RESTART COORDINATES LDB: ============= START OF LOAD BALANCING ============== 10378.5 LDB: ============== END OF LOAD BALANCING =============== 10378.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10378.5 LDB: ============= START OF LOAD BALANCING ============== 10378.8 LDB: Largest compute 5832 load 0.024179 is 20.3% of average load 0.119176 LDB: Average compute 0.001336 is 1.1% of average load 0.119176 LDB: TIME 10378.8 LOAD: AVG 0.119176 MAX 0.168425 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.281 MB LDB: TIME 10378.8 LOAD: AVG 0.119176 MAX 0.168425 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: TIME 10378.8 LOAD: AVG 0.119176 MAX 0.168425 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.281 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10378.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10378.8 PRESSURE: 3781000 -389.851 -81.4697 49.5283 -81.4696 81.8291 20.7061 49.5275 20.7065 -204.127 GPRESSURE: 3781000 -338.915 -56.4564 -31.5168 -104.501 94.5434 96.8158 59.7572 -31.5921 -171.239 PRESSAVG: 3781000 -8.52803 11.8093 18.7835 11.8093 10.3918 17.8582 18.7835 17.8582 2.90522 GPRESSAVG: 3781000 -8.46305 11.9296 18.8327 12.3961 10.4006 17.7756 18.5949 17.637 3.14385 TIMING: 3781000 CPU: 10377.1, 0.00259539/step Wall: 10377.1, 0.00259539/step, 0.878828 hours remaining, 210.992188 MB of memory in use. ENERGY: 3781000 629.6914 1758.3969 1719.0715 104.3751 -211921.1515 17939.6774 0.0000 0.0000 34492.0780 -155277.8613 299.1332 -189769.9393 -155183.7837 299.7823 -170.7162 -138.5370 561256.4146 1.5896 1.6938 PRESSURE: 3782000 -95.3238 7.42466 202.204 7.42498 -106.373 147.459 202.205 147.459 23.2051 GPRESSURE: 3782000 -0.772298 53.9304 221.976 -42.219 -93.0244 74.1329 224.234 169.78 11.5928 PRESSAVG: 3782000 5.28332 -5.09536 -11.6992 -5.0954 21.1863 -25.4256 -11.6992 -25.4257 -7.73914 GPRESSAVG: 3782000 5.38238 -5.04853 -11.7465 -5.76618 21.1396 -25.5604 -11.5011 -25.3322 -7.8632 TIMING: 3782000 CPU: 10379.6, 0.00257676/step Wall: 10379.6, 0.00257676/step, 0.871802 hours remaining, 211.062500 MB of memory in use. ENERGY: 3782000 592.3577 1819.0093 1752.3047 105.1193 -212025.9743 17985.4282 0.0000 0.0000 34696.8371 -155074.9181 300.9090 -189771.7551 -154985.9771 300.2750 -59.4971 -27.4013 560111.6632 6.2435 6.2196 PRESSURE: 3783000 -6.74558 -133.906 -111.106 -133.905 -144.363 -144.59 -111.107 -144.59 101.895 GPRESSURE: 3783000 24.0491 -23.9771 -237.517 -178.268 -86.2006 -174.023 -58.4589 -201.909 117.444 PRESSAVG: 3783000 14.0298 -10.1043 9.94639 -10.1043 -9.69136 -13.8724 9.9464 -13.8724 -5.39048 GPRESSAVG: 3783000 14.206 -10.0223 9.67551 -9.69327 -9.60743 -13.715 9.84511 -14.0974 -5.52901 TIMING: 3783000 CPU: 10382.2, 0.00257766/step Wall: 10382.2, 0.00257766/step, 0.871392 hours remaining, 211.062500 MB of memory in use. ENERGY: 3783000 619.4843 1759.3317 1738.1804 99.1420 -212748.7897 18456.2835 0.0000 0.0000 34712.6048 -155363.7631 301.0457 -190076.3679 -155270.9986 300.1313 -16.4046 18.4308 561002.8131 -0.3507 -0.3102 PRESSURE: 3784000 -29.7827 124.733 -18.0989 124.734 87.7374 -51.0438 -18.0985 -51.0416 -130.698 GPRESSURE: 3784000 3.8201 182.312 -19.5053 89.15 75.7777 17.4811 -0.735485 -119.843 -66.2175 PRESSAVG: 3784000 14.3312 -63.5151 -18.985 -63.5151 12.8066 17.3171 -18.985 17.3171 -40.8422 GPRESSAVG: 3784000 14.4084 -63.4626 -18.9899 -63.978 12.709 17.2818 -19.0087 17.492 -40.8922 TIMING: 3784000 CPU: 10384.8, 0.00258173/step Wall: 10384.8, 0.00258173/step, 0.872049 hours remaining, 211.062500 MB of memory in use. ENERGY: 3784000 602.7956 1754.9947 1704.8864 101.1177 -212280.3826 18363.4076 0.0000 0.0000 34584.1042 -155169.0765 299.9313 -189753.1806 -155078.1686 299.4850 -24.2478 4.4601 562346.6602 -4.5681 -4.5916 LDB: ============= START OF LOAD BALANCING ============== 10388.8 LDB: ============== END OF LOAD BALANCING =============== 10388.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10388.8 LDB: ============= START OF LOAD BALANCING ============== 10389.1 LDB: Largest compute 5832 load 0.024538 is 20.6% of average load 0.119101 LDB: Average compute 0.001332 is 1.1% of average load 0.119101 LDB: TIME 10389.1 LOAD: AVG 0.119101 MAX 0.174732 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.855 MB LDB: TIME 10389.1 LOAD: AVG 0.119101 MAX 0.174732 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: TIME 10389.1 LOAD: AVG 0.119101 MAX 0.174732 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.855 MB LDB: ============== END OF LOAD BALANCING =============== 10389.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10389.1 PRESSURE: 3785000 -120.439 43.8424 -14.6114 43.8423 0.414773 89.4339 -14.611 89.4348 275.155 GPRESSURE: 3785000 -71.8069 50.7814 -88.401 113.487 -19.644 89.2024 39.6319 38.446 348.125 PRESSAVG: 3785000 -23.3423 -13.749 0.310785 -13.7491 26.4976 9.76092 0.310748 9.76091 14.4577 GPRESSAVG: 3785000 -23.2286 -13.3269 0.420916 -14.0181 26.5971 9.78334 0.1095 9.77305 14.3012 TIMING: 3785000 CPU: 10387.4, 0.00259317/step Wall: 10387.4, 0.00259317/step, 0.875196 hours remaining, 210.593750 MB of memory in use. ENERGY: 3785000 608.3391 1799.0663 1700.8668 99.4455 -212357.4629 18350.7293 0.0000 0.0000 34507.3160 -155291.6998 299.2653 -189799.0158 -155205.8081 298.9050 51.7104 85.5582 561690.0756 5.8710 5.8899 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 25.9059 -9.00706 83.1575 -9.00631 -208.998 -276.687 83.1567 -276.687 -287.224 GPRESSURE: 3786000 87.6761 -21.4814 17.7806 -106.061 -222.043 -283.249 173.576 -198.418 -228.5 PRESSAVG: 3786000 19.4258 -3.32107 5.55118 -3.32111 -7.47322 -11.1624 5.55117 -11.1624 6.48584 GPRESSAVG: 3786000 19.3454 -3.76233 5.39933 -3.02722 -7.80447 -11.3642 5.56934 -10.948 6.86496 TIMING: 3786000 CPU: 10390, 0.00259712/step Wall: 10390, 0.00259712/step, 0.875808 hours remaining, 210.664062 MB of memory in use. ENERGY: 3786000 581.9066 1816.8197 1724.4690 98.8368 -211742.3152 17985.5249 0.0000 0.0000 34254.8360 -155279.9223 297.0757 -189534.7583 -155185.2592 299.1169 -156.7721 -120.9557 563504.3330 6.1461 6.1353 PRESSURE: 3787000 -16.0282 38.7733 -99.596 38.7716 -232.191 59.814 -99.5958 59.8156 84.4573 GPRESSURE: 3787000 58.685 -40.7324 -54.4866 70.4883 -250.349 50.8291 -122.198 94.9623 115.878 PRESSAVG: 3787000 -3.10995 12.8489 1.7086 12.8489 1.03813 34.5726 1.70859 34.5726 2.79797 GPRESSAVG: 3787000 -3.23256 13.0369 2.04569 12.6233 1.2192 34.5624 1.37498 34.8746 2.92076 TIMING: 3787000 CPU: 10392.6, 0.00257951/step Wall: 10392.6, 0.00257951/step, 0.869152 hours remaining, 210.664062 MB of memory in use. ENERGY: 3787000 597.9130 1816.1410 1718.5159 110.5035 -212705.2587 18358.1370 0.0000 0.0000 34394.3665 -155709.6818 298.2858 -190104.0483 -155614.8211 298.7827 -54.5872 -25.2620 562831.0125 0.2421 0.3025 PRESSURE: 3788000 -34.2826 112.135 28.5284 112.136 40.7434 164.671 28.5278 164.672 174.761 GPRESSURE: 3788000 6.65867 142.602 87.2165 117.61 63.9612 146.401 -19.1076 148.933 222.229 PRESSAVG: 3788000 23.535 6.947 21.7584 6.947 5.46318 34.544 21.7584 34.544 -5.43258 GPRESSAVG: 3788000 23.6446 6.88761 21.1769 7.05854 5.73694 34.8054 22.1409 33.9991 -5.67759 TIMING: 3788000 CPU: 10395.2, 0.00258458/step Wall: 10395.2, 0.00258458/step, 0.870142 hours remaining, 210.664062 MB of memory in use. ENERGY: 3788000 613.8712 1763.3001 1724.6841 99.2235 -212810.9226 18497.4055 0.0000 0.0000 34347.3589 -155765.0793 297.8781 -190112.4382 -155672.5285 298.0643 60.4072 97.6163 562248.0648 7.8552 7.9013 LDB: ============= START OF LOAD BALANCING ============== 10399.2 LDB: ============== END OF LOAD BALANCING =============== 10399.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10399.2 LDB: ============= START OF LOAD BALANCING ============== 10399.4 LDB: Largest compute 5832 load 0.024755 is 20.8% of average load 0.119082 LDB: Average compute 0.001332 is 1.1% of average load 0.119082 LDB: TIME 10399.4 LOAD: AVG 0.119082 MAX 0.173111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.809 MB LDB: TIME 10399.4 LOAD: AVG 0.119082 MAX 0.173111 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: TIME 10399.4 LOAD: AVG 0.119082 MAX 0.173111 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10399.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10399.5 PRESSURE: 3789000 -154.26 -13.3071 -123.264 -13.3073 -166.99 98.7866 -123.264 98.7863 -214.629 GPRESSURE: 3789000 -103.134 -53.9184 -88.7706 96.7394 -152.755 90.2013 -107.9 107.605 -158.642 PRESSAVG: 3789000 46.8186 -34.2266 13.0597 -34.2266 -14.6426 30.1085 13.0597 30.1085 -37.2404 GPRESSAVG: 3789000 46.8941 -34.1897 13.2231 -34.3096 -14.7362 30.0269 13.1391 30.5463 -37.1641 TIMING: 3789000 CPU: 10397.8, 0.00259329/step Wall: 10397.8, 0.00259329/step, 0.872356 hours remaining, 209.386719 MB of memory in use. ENERGY: 3789000 616.2878 1752.2739 1711.4797 99.1339 -212164.3670 18110.8077 0.0000 0.0000 34407.8480 -155466.5359 298.4027 -189874.3839 -155370.2874 298.2372 -178.6265 -138.1773 563029.4949 -1.6881 -1.6687 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: 3790000 -31.2674 288.382 -193.412 288.382 -189.431 -1.90196 -193.412 -1.9011 253.491 GPRESSURE: 3790000 -20.8529 238.34 -252.143 277.105 -129.872 1.25014 -100.744 -42.0724 281.241 PRESSAVG: 3790000 2.97475 -21.8656 -11.8778 -21.8656 16.8187 -8.68511 -11.8779 -8.68511 -26.6953 GPRESSAVG: 3790000 2.99597 -21.7298 -11.5951 -21.9223 16.6975 -8.61719 -11.8533 -8.82745 -26.5276 TIMING: 3790000 CPU: 10400.4, 0.00266272/step Wall: 10400.4, 0.00266272/step, 0.894968 hours remaining, 209.714844 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: 3790000 572.6632 1729.5533 1743.1512 111.7363 -212448.2158 18101.2403 0.0000 0.0000 34714.1865 -155475.6848 301.0594 -190189.8714 -155390.0045 299.0017 10.9309 43.5053 560444.0362 -2.3006 -2.2781 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3790000 PRESSURE: 3791000 -105.593 -89.4172 16.4348 -89.4175 -70.8191 78.2726 16.4344 78.2723 -173.095 GPRESSURE: 3791000 -47.4197 -142.402 31.5517 12.9079 -29.1489 138.967 49.8454 118.172 -184.515 PRESSAVG: 3791000 31.5396 -20.9264 -2.89873 -20.9264 -6.66042 -29.0272 -2.89875 -29.0273 -34.5325 GPRESSAVG: 3791000 31.5537 -21.1549 -3.16436 -20.6936 -6.3353 -29.1903 -3.10477 -29.1325 -34.8475 TIMING: 3791000 CPU: 10403, 0.0025791/step Wall: 10403, 0.0025791/step, 0.866149 hours remaining, 209.714844 MB of memory in use. ENERGY: 3791000 595.5977 1711.1290 1716.4566 94.0514 -212463.2657 18200.8060 0.0000 0.0000 34477.0026 -155668.2223 299.0024 -190145.2249 -155579.0075 298.3613 -116.5024 -87.0280 562529.1728 -3.2178 -3.2097 PRESSURE: 3792000 18.1498 -40.613 -114.345 -40.6121 128.021 105.939 -114.345 105.938 148.228 GPRESSURE: 3792000 15.3657 -102.904 -44.5446 1.54752 168.482 171.76 -222.991 49.8897 206.629 PRESSAVG: 3792000 5.28872 -6.95685 -4.80626 -6.95685 14.9739 2.24722 -4.80627 2.24727 -15.3024 GPRESSAVG: 3792000 5.07976 -6.85321 -4.99562 -6.96698 14.894 2.44556 -4.88374 1.78732 -15.1276 TIMING: 3792000 CPU: 10405.6, 0.00257219/step Wall: 10405.6, 0.00257219/step, 0.863112 hours remaining, 209.714844 MB of memory in use. ENERGY: 3792000 577.9674 1798.6291 1723.3111 110.0285 -212739.0864 18447.7541 0.0000 0.0000 34415.6119 -155665.7842 298.4700 -190081.3961 -155583.2609 298.2074 98.1328 130.1590 561922.9847 1.6534 1.6154 LDB: ============= START OF LOAD BALANCING ============== 10409.6 LDB: ============== END OF LOAD BALANCING =============== 10409.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10409.6 LDB: ============= START OF LOAD BALANCING ============== 10409.9 LDB: Largest compute 5832 load 0.025464 is 21.4% of average load 0.119152 LDB: Average compute 0.001333 is 1.1% of average load 0.119152 LDB: TIME 10409.9 LOAD: AVG 0.119152 MAX 0.172057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.031 MB LDB: TIME 10409.9 LOAD: AVG 0.119152 MAX 0.172057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: TIME 10409.9 LOAD: AVG 0.119152 MAX 0.172057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.035 MB LDB: ============== END OF LOAD BALANCING =============== 10409.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10409.9 PRESSURE: 3793000 176.033 115.505 -51.3981 115.505 178.191 -63.1869 -51.3977 -63.1868 40.6347 GPRESSURE: 3793000 190.818 98.8426 -62.2992 56.7634 247.973 -110.333 -64.4264 -84.396 61.7656 PRESSAVG: 3793000 4.17191 26.1509 -9.02212 26.1509 -20.1695 -11.3831 -9.02212 -11.3831 2.30821 GPRESSAVG: 3793000 4.24438 26.0368 -8.91609 26.2698 -20.0759 -10.9968 -8.81268 -11.6915 2.3949 TIMING: 3793000 CPU: 10408.2, 0.00258898/step Wall: 10408.2, 0.00258898/step, 0.868028 hours remaining, 210.089844 MB of memory in use. ENERGY: 3793000 583.3810 1763.5382 1728.6011 98.0511 -212615.8825 18486.5168 0.0000 0.0000 34648.1026 -155307.6917 300.4863 -189955.7943 -155219.7511 299.3174 131.6194 166.8521 560968.3688 -4.5631 -4.4789 PRESSURE: 3794000 -1.13281 -133.664 55.1683 -133.664 -55.8364 84.8037 55.1669 84.8047 209.238 GPRESSURE: 3794000 8.16038 -175.903 37.2629 -129.265 -4.74434 65.7987 -6.48627 123.425 248.534 PRESSAVG: 3794000 40.2632 -10.2143 -18.5724 -10.2143 -49.639 24.2182 -18.5723 24.2183 2.16321 GPRESSAVG: 3794000 40.1481 -10.361 -18.4442 -10.4425 -49.2669 23.4455 -18.7924 24.7722 1.92052 TIMING: 3794000 CPU: 10410.7, 0.00256674/step Wall: 10410.7, 0.00256674/step, 0.859858 hours remaining, 210.089844 MB of memory in use. ENERGY: 3794000 572.5615 1745.3420 1723.8586 113.3896 -212294.4179 18159.8870 0.0000 0.0000 34638.6756 -155340.7037 300.4046 -189979.3793 -155252.7982 298.7865 50.7564 83.9833 560141.4283 -2.4042 -2.3994 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: 3795000 75.866 74.2647 -80.152 74.2653 221.931 82.245 -80.1515 82.2449 -100.553 GPRESSURE: 3795000 70.7588 90.424 -112.273 -15.8527 243.403 182.395 -71.1617 32.5043 -11.0039 PRESSAVG: 3795000 33.2646 -10.8771 7.02509 -10.8771 -19.3793 16.1102 7.02508 16.1103 0.115606 GPRESSAVG: 3795000 33.0015 -10.5413 6.89024 -11.0935 -19.5987 16.7807 7.09564 15.5232 0.4146 TIMING: 3795000 CPU: 10414.5, 0.00374686/step Wall: 10414.5, 0.00374686/step, 1.25416 hours remaining, 210.214844 MB of memory in use. ENERGY: 3795000 654.8866 1773.0744 1732.0102 102.4784 -212272.0509 18234.1942 0.0000 0.0000 34466.5224 -155308.8848 298.9116 -189775.4071 -155213.1137 299.9666 65.7477 101.0528 560650.8560 4.6670 4.6058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3795000 PRESSURE: 3796000 108.404 134.214 47.9216 134.215 82.4228 87.4989 47.9208 87.4997 80.3539 GPRESSURE: 3796000 162.539 93.4346 34.4055 155.772 126.91 112.058 119.575 -16.2162 72.8542 PRESSAVG: 3796000 -5.02865 -2.67972 5.46493 -2.67969 -8.98194 27.1365 5.46496 27.1365 16.7348 GPRESSAVG: 3796000 -4.88816 -3.40001 5.64597 -2.21655 -9.14602 26.8903 5.27716 27.3966 16.6585 TIMING: 3796000 CPU: 10417, 0.00258239/step Wall: 10417, 0.00258239/step, 0.863667 hours remaining, 210.214844 MB of memory in use. ENERGY: 3796000 586.7976 1853.6690 1730.6645 96.7897 -212679.0902 18599.2328 0.0000 0.0000 34268.8291 -155543.1075 297.1971 -189811.9367 -155449.6941 299.3837 90.3935 120.7677 563172.3140 0.9081 0.8748 LDB: ============= START OF LOAD BALANCING ============== 10421.1 LDB: ============== END OF LOAD BALANCING =============== 10421.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10421.1 LDB: ============= START OF LOAD BALANCING ============== 10421.3 LDB: Largest compute 5832 load 0.025747 is 21.6% of average load 0.119046 LDB: Average compute 0.001336 is 1.1% of average load 0.119046 LDB: TIME 10421.3 LOAD: AVG 0.119046 MAX 0.175401 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.281 MB LDB: TIME 10421.3 LOAD: AVG 0.119046 MAX 0.175401 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: TIME 10421.3 LOAD: AVG 0.119046 MAX 0.175401 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.301 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10421.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10421.4 PRESSURE: 3797000 2.07537 52.3876 -82.3736 52.3861 -229.553 -89.4362 -82.3738 -89.4355 -171.564 GPRESSURE: 3797000 39.6576 11.1769 8.282 164.579 -227.312 -137.189 -106.478 -42.7502 -119.796 PRESSAVG: 3797000 7.447 -2.02545 -14.5794 -2.02543 0.550013 19.1092 -14.5793 19.1093 -0.51548 GPRESSAVG: 3797000 7.48902 -1.97133 -14.6165 -1.76023 0.53438 18.9926 -14.678 19.2964 -0.557751 TIMING: 3797000 CPU: 10419.6, 0.0026002/step Wall: 10419.6, 0.0026002/step, 0.868901 hours remaining, 209.902344 MB of memory in use. ENERGY: 3797000 644.3065 1784.0263 1730.3765 108.2624 -212396.3721 18188.7078 0.0000 0.0000 34508.4230 -155432.2695 299.2749 -189940.6925 -155337.2670 299.3167 -133.0138 -102.4834 563183.7926 2.4938 2.4885 PRESSURE: 3798000 37.7013 -92.9394 -84.3642 -92.9391 -32.1721 -14.2407 -84.3647 -14.2422 76.7607 GPRESSURE: 3798000 49.5997 -147.473 -78.4935 18.4256 -16.0597 -20.9662 -59.8448 -78.4631 140.794 PRESSAVG: 3798000 31.9649 21.0809 10.773 21.0809 -2.04786 -4.80231 10.7731 -4.80233 -33.7023 GPRESSAVG: 3798000 31.8036 21.1377 10.2653 20.7369 -1.8465 -4.75913 11.2049 -4.75069 -33.8808 TIMING: 3798000 CPU: 10422.2, 0.00257958/step Wall: 10422.2, 0.00257958/step, 0.861294 hours remaining, 210.105469 MB of memory in use. ENERGY: 3798000 611.6695 1773.2623 1731.5305 96.7043 -212637.0456 18388.0808 0.0000 0.0000 34609.9903 -155425.8080 300.1558 -190035.7983 -155331.5195 299.3542 27.4300 58.1115 561246.2706 -1.2617 -1.3079 PRESSURE: 3799000 -33.1049 -21.9149 -111.179 -21.9159 -96.3907 -129.779 -111.179 -129.779 -87.7078 GPRESSURE: 3799000 3.54858 3.43976 -193.74 -58.0202 -46.4709 -110.9 -98.0348 -78.9473 -62.3552 PRESSAVG: 3799000 22.1402 -10.6468 -33.9629 -10.6468 -13.6688 -19.4539 -33.9629 -19.454 -13.5448 GPRESSAVG: 3799000 22.1045 -11.0358 -33.8433 -10.6151 -14.0342 -19.1624 -34.2599 -19.3229 -13.1832 TIMING: 3799000 CPU: 10424.8, 0.00258227/step Wall: 10424.8, 0.00258227/step, 0.861474 hours remaining, 210.105469 MB of memory in use. ENERGY: 3799000 622.8294 1781.6350 1699.6840 109.6491 -212455.6645 18210.4849 0.0000 0.0000 34526.2191 -155505.1630 299.4293 -190031.3821 -155420.4354 298.8627 -72.4011 -35.0925 561416.2586 -1.6911 -1.7043 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3800000 WRITING COORDINATES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3800000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3800000 155.515 58.543 -257.078 58.5426 173.108 196.499 -257.077 196.499 -340.941 GPRESSURE: 3800000 125.384 58.981 -287.688 113.961 188.173 199.59 -184.613 209.294 -225.494 PRESSAVG: 3800000 -17.0446 -19.3559 18.3422 -19.356 -1.61502 13.5446 18.3422 13.5446 24.9854 GPRESSAVG: 3800000 -17.1987 -19.158 18.5415 -19.3806 -1.35731 13.6036 18.0134 13.9233 24.7882 TIMING: 3800000 CPU: 10427.4, 0.00259369/step Wall: 10427.4, 0.00259369/step, 0.864563 hours remaining, 210.105469 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: 3800000 618.0970 1782.4790 1733.7068 97.3636 -212316.9428 18266.5550 0.0000 0.0000 34499.2428 -155319.4987 299.1953 -189818.7414 -155220.3414 299.2366 -4.1058 29.3543 560651.7644 2.1086 2.0774 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3800000 LDB: ============= START OF LOAD BALANCING ============== 10431.4 LDB: ============== END OF LOAD BALANCING =============== 10431.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10431.4 LDB: ============= START OF LOAD BALANCING ============== 10431.7 LDB: Largest compute 5832 load 0.022816 is 19.2% of average load 0.119106 LDB: Average compute 0.001335 is 1.1% of average load 0.119106 LDB: TIME 10431.7 LOAD: AVG 0.119106 MAX 0.170597 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.836 MB LDB: TIME 10431.7 LOAD: AVG 0.119106 MAX 0.170597 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 10431.7 LOAD: AVG 0.119106 MAX 0.170597 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10431.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10431.7 PRESSURE: 3801000 47.5698 -130.063 142.584 -130.063 -71.7892 28.9552 142.584 28.9546 198.563 GPRESSURE: 3801000 114.46 -75.0733 71.3447 -86.8045 8.79776 -11.7056 144.616 47.3276 159.77 PRESSAVG: 3801000 -6.0333 -1.31314 -11.0901 -1.31315 -13.5195 -11.6112 -11.0901 -11.6112 11.1153 GPRESSAVG: 3801000 -5.988 -1.67911 -10.9166 -1.07229 -13.3939 -11.5749 -11.1985 -11.6585 10.9148 TIMING: 3801000 CPU: 10430, 0.00258373/step Wall: 10430, 0.00258373/step, 0.860527 hours remaining, 209.195312 MB of memory in use. ENERGY: 3801000 622.3374 1765.3349 1734.4583 91.0148 -212973.9825 18515.1653 0.0000 0.0000 34525.6188 -155720.0529 299.4241 -190245.6716 -155628.4573 299.1202 58.1145 94.3425 561632.9799 -2.8125 -2.8223 PRESSURE: 3802000 -187.467 29.1188 -69.1473 29.1189 -46.4832 23.858 -69.1463 23.8576 -184.388 GPRESSURE: 3802000 -151.786 -7.95404 -49.665 55.1365 24.9829 1.75051 -79.2504 39.6483 -192.227 PRESSAVG: 3802000 13.8214 -14.6839 22.501 -14.6839 -8.44444 14.7564 22.501 14.7564 -10.2548 GPRESSAVG: 3802000 13.718 -14.5675 22.9661 -15.1012 -8.75851 14.7378 23.1247 14.8659 -10.0117 TIMING: 3802000 CPU: 10432.6, 0.00257484/step Wall: 10432.6, 0.00257484/step, 0.856848 hours remaining, 209.195312 MB of memory in use. ENERGY: 3802000 612.6478 1777.0165 1731.2234 98.9069 -212410.1920 18210.7973 0.0000 0.0000 34400.2814 -155579.3186 298.3371 -189979.6001 -155486.7313 298.5681 -139.4460 -106.3431 562070.6634 -1.6260 -1.6841 PRESSURE: 3803000 295.683 -31.145 -17.0254 -31.1451 38.0471 -92.0221 -17.0245 -92.021 -42.3987 GPRESSURE: 3803000 283.629 -34.123 38.3045 24.1993 90.5518 -32.4831 -64.6576 -133.104 18.1102 PRESSAVG: 3803000 36.9959 -14.8477 19.5599 -14.8477 6.5982 1.76642 19.5599 1.76641 -31.632 GPRESSAVG: 3803000 36.918 -14.6144 19.4245 -14.6662 6.67393 2.20843 19.4732 1.83085 -31.5086 TIMING: 3803000 CPU: 10435.1, 0.00256783/step Wall: 10435.1, 0.00256783/step, 0.853804 hours remaining, 209.195312 MB of memory in use. ENERGY: 3803000 599.5824 1787.1887 1715.6111 103.1593 -212784.4450 18394.3912 0.0000 0.0000 34785.0975 -155399.4147 301.6744 -190184.5122 -155302.5208 298.9658 97.1106 130.7636 560595.3487 3.9874 4.0278 PRESSURE: 3804000 -35.9039 -57.1423 13.4107 -57.143 203.395 -3.97698 13.4099 -3.97788 -5.9405 GPRESSURE: 3804000 -39.44 -58.7778 23.9702 -127.944 265.402 55.675 71.2383 -20.5453 32.8229 PRESSAVG: 3804000 -2.79926 -4.32196 -9.41138 -4.322 0.918333 -6.78411 -9.41138 -6.78407 0.712029 GPRESSAVG: 3804000 -2.68648 -3.96499 -9.55152 -4.55311 0.889434 -6.68498 -9.08512 -6.8534 0.714329 TIMING: 3804000 CPU: 10437.7, 0.00257228/step Wall: 10437.7, 0.00257228/step, 0.85457 hours remaining, 209.195312 MB of memory in use. ENERGY: 3804000 571.5900 1776.4504 1719.4703 113.2868 -212716.2979 18365.9993 0.0000 0.0000 34502.7263 -155666.7747 299.2255 -190169.5010 -155579.6468 299.3744 53.8503 86.2615 562120.7641 -0.3896 -0.3609 LDB: ============= START OF LOAD BALANCING ============== 10441.7 LDB: ============== END OF LOAD BALANCING =============== 10441.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10441.7 LDB: ============= START OF LOAD BALANCING ============== 10442 LDB: Largest compute 5832 load 0.024671 is 20.7% of average load 0.119089 LDB: Average compute 0.001332 is 1.1% of average load 0.119089 LDB: TIME 10442 LOAD: AVG 0.119089 MAX 0.171903 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 10442 LOAD: AVG 0.119089 MAX 0.171903 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: TIME 10442 LOAD: AVG 0.119089 MAX 0.171903 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.246 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10442 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10442 PRESSURE: 3805000 235.037 -61.1083 50.9013 -61.108 -67.4063 89.3458 50.9017 89.3462 2.68028 GPRESSURE: 3805000 266.144 -61.2569 13.3965 -74.1027 3.19099 141.131 100.577 65.1285 8.99861 PRESSAVG: 3805000 -8.43784 6.80436 -4.76691 6.80435 7.96664 -3.8888 -4.76692 -3.88882 0.195895 GPRESSAVG: 3805000 -8.49086 6.38966 -5.6732 6.93151 8.1433 -3.948 -4.98935 -3.95604 0.113682 TIMING: 3805000 CPU: 10440.3, 0.00259721/step Wall: 10440.3, 0.00259721/step, 0.86213 hours remaining, 209.320312 MB of memory in use. ENERGY: 3805000 622.5843 1759.2918 1719.1775 102.6156 -212878.7176 18616.1948 0.0000 0.0000 34434.1672 -155624.6863 298.6310 -190058.8535 -155527.7014 298.0841 56.7704 92.7779 560898.2331 -0.0918 -0.0780 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3805000 WRITING VELOCITIES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3805000 WRITING COORDINATES TO RESTART FILE AT STEP 3805000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3806000 58.9459 -12.1635 -71.7917 -12.1638 142.126 32.1943 -71.792 32.1943 -168.846 GPRESSURE: 3806000 62.3678 -59.0061 -7.57679 4.00137 219.913 -1.8964 -101.992 64.4007 -150 PRESSAVG: 3806000 -2.59312 29.2305 -5.17216 29.2305 34.8828 40.1256 -5.17216 40.1255 -42.1048 GPRESSAVG: 3806000 -2.42177 29.2608 -4.38788 29.0473 34.6863 40.0842 -5.52198 40.1906 -42.1844 TIMING: 3806000 CPU: 10442.9, 0.00264529/step Wall: 10442.9, 0.00264529/step, 0.877353 hours remaining, 209.648438 MB of memory in use. ENERGY: 3806000 594.8006 1760.9884 1727.3141 112.5459 -212220.5592 18316.5379 0.0000 0.0000 34415.4863 -155292.8860 298.4689 -189708.3723 -155203.9993 298.7580 10.7420 44.0935 561919.1103 -3.2717 -3.3066 PRESSURE: 3807000 47.3531 -118.556 110.094 -118.556 51.436 29.3193 110.095 29.3211 -286.019 GPRESSURE: 3807000 51.0231 -103.569 146.404 -99.456 124.216 -60.0778 128.944 70.2919 -264.229 PRESSAVG: 3807000 15.29 -5.2015 2.61248 -5.20147 -9.05924 3.54338 2.61248 3.54342 -2.6568 GPRESSAVG: 3807000 15.0518 -5.35739 2.33455 -5.0438 -8.82789 3.586 2.86301 3.45643 -2.73666 TIMING: 3807000 CPU: 10445.5, 0.00257813/step Wall: 10445.5, 0.00257813/step, 0.854364 hours remaining, 209.648438 MB of memory in use. ENERGY: 3807000 634.1776 1810.0088 1708.3198 92.9141 -212149.5819 18194.2961 0.0000 0.0000 34449.8764 -155259.9890 298.7672 -189709.8654 -155162.1674 299.4798 -62.4101 -29.6632 561826.8593 1.1913 1.1624 PRESSURE: 3808000 24.2005 -27.2886 60.8852 -27.2883 153.294 46.3895 60.8857 46.3895 -171.167 GPRESSURE: 3808000 22.6656 -57.4232 83.887 -9.28069 182.564 65.882 12.1551 69.8012 -92.9708 PRESSAVG: 3808000 -15.7867 -12.8273 12.7427 -12.8273 34.8158 3.57652 12.7427 3.57649 -19.8891 GPRESSAVG: 3808000 -15.7483 -12.6414 12.8053 -13.1704 34.656 3.13745 12.8401 3.59616 -19.6893 TIMING: 3808000 CPU: 10448.1, 0.00257545/step Wall: 10448.1, 0.00257545/step, 0.852759 hours remaining, 209.648438 MB of memory in use. ENERGY: 3808000 586.0475 1824.4422 1723.9356 114.6578 -211725.8514 18058.9514 0.0000 0.0000 34462.3251 -154955.4918 298.8752 -189417.8169 -154862.4932 299.8043 2.1091 37.4197 561577.0247 -0.2866 -0.2605 LDB: ============= START OF LOAD BALANCING ============== 10452.1 LDB: ============== END OF LOAD BALANCING =============== 10452.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10452.1 LDB: ============= START OF LOAD BALANCING ============== 10452.4 LDB: Largest compute 5832 load 0.025089 is 21.1% of average load 0.119088 LDB: Average compute 0.001334 is 1.1% of average load 0.119088 LDB: TIME 10452.4 LOAD: AVG 0.119088 MAX 0.172362 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.793 MB LDB: TIME 10452.4 LOAD: AVG 0.119088 MAX 0.172362 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.793 MB LDB: TIME 10452.4 LOAD: AVG 0.119088 MAX 0.172362 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10452.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10452.4 PRESSURE: 3809000 59.5159 32.7563 5.68591 32.7559 -204.365 15.3745 5.6873 15.374 1.96515 GPRESSURE: 3809000 70.5484 -31.5896 -69.0309 40.3185 -193.562 15.0518 -26.7913 -18.0859 81.2652 PRESSAVG: 3809000 -37.3017 -10.8471 1.71503 -10.8471 42.1841 4.10877 1.71503 4.10882 5.7005 GPRESSAVG: 3809000 -37.1923 -10.8899 1.4624 -10.7635 42.2509 4.59607 1.5282 4.29892 5.60621 TIMING: 3809000 CPU: 10450.7, 0.0025899/step Wall: 10450.7, 0.0025899/step, 0.856826 hours remaining, 210.671875 MB of memory in use. ENERGY: 3809000 576.9776 1784.8600 1727.7890 91.0190 -212059.3304 18125.9364 0.0000 0.0000 34446.5288 -155306.2195 298.7382 -189752.7483 -155219.0618 300.1264 -47.6280 -13.9160 561606.5171 3.5277 3.5550 PRESSURE: 3810000 -12.5989 -38.9164 -119.65 -38.9165 133.269 -27.8574 -119.65 -27.8577 81.0013 GPRESSURE: 3810000 17.3889 -105.4 -179.412 -56.3197 143.444 -58.3095 -78.2647 -68.1861 131.304 PRESSAVG: 3810000 -23.3272 -8.17361 38.7107 -8.17364 23.9569 17.6779 38.7107 17.6779 -3.63524 GPRESSAVG: 3810000 -23.3926 -8.15456 38.8686 -8.25378 24.215 17.1387 38.8371 17.1594 -3.68095 TIMING: 3810000 CPU: 10453.3, 0.00257667/step Wall: 10453.3, 0.00257667/step, 0.851733 hours remaining, 210.875000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3810000 580.1438 1740.1900 1745.2749 100.7259 -212430.9593 18255.6445 0.0000 0.0000 34511.1682 -155497.8120 299.2987 -190008.9801 -155400.4837 299.4035 67.2237 97.3788 559872.1413 -1.0019 -0.9529 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3810000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3810000 WRITING COORDINATES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3811000 107.676 211.001 52.0016 211.001 -98.7694 7.8368 52.0028 7.83601 -252.41 GPRESSURE: 3811000 119.489 194.822 29.1162 233.886 -5.57306 2.35507 192.808 25.073 -249.63 PRESSAVG: 3811000 20.6921 -16.9415 5.4888 -16.9415 3.1591 -21.7412 5.48883 -21.7412 -5.61826 GPRESSAVG: 3811000 20.5606 -17.0952 5.39193 -17.0671 3.26952 -21.7056 5.23268 -21.0882 -5.53578 TIMING: 3811000 CPU: 10455.8, 0.00258077/step Wall: 10455.8, 0.00258077/step, 0.852371 hours remaining, 210.875000 MB of memory in use. ENERGY: 3811000 608.9950 1796.1684 1738.8378 95.9955 -212233.6618 18020.1008 0.0000 0.0000 34474.0969 -155499.4673 298.9772 -189973.5643 -155404.2363 298.7107 -81.1680 -45.2379 560661.4791 6.0777 6.0981 PRESSURE: 3812000 -53.4338 -101.758 -33.8816 -101.76 143.608 -46.0904 -33.8817 -46.0907 40.7368 GPRESSURE: 3812000 -59.5426 -41.9443 7.92166 -73.6911 189.756 -2.71139 -70.8706 -101.54 112.048 PRESSAVG: 3812000 7.14893 -24.0864 8.42874 -24.0864 21.6222 -5.3423 8.42872 -5.34232 -33.4008 GPRESSAVG: 3812000 7.06153 -24.0617 8.24638 -23.3096 21.4459 -5.56237 8.15129 -5.34044 -32.9861 TIMING: 3812000 CPU: 10458.4, 0.00257933/step Wall: 10458.4, 0.00257933/step, 0.851179 hours remaining, 210.875000 MB of memory in use. ENERGY: 3812000 630.3833 1752.4816 1752.2669 117.7062 -212737.7485 18501.8123 0.0000 0.0000 34423.6602 -155559.4381 298.5398 -189983.0983 -155466.1243 299.3407 43.6370 80.7537 560089.0339 -1.5432 -1.4929 LDB: ============= START OF LOAD BALANCING ============== 10462.5 LDB: ============== END OF LOAD BALANCING =============== 10462.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10462.5 LDB: ============= START OF LOAD BALANCING ============== 10462.7 LDB: Largest compute 5832 load 0.024543 is 20.6% of average load 0.119127 LDB: Average compute 0.001333 is 1.1% of average load 0.119127 LDB: TIME 10462.7 LOAD: AVG 0.119127 MAX 0.170908 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.68 MB LDB: TIME 10462.7 LOAD: AVG 0.119127 MAX 0.170908 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.883 MB LDB: TIME 10462.7 LOAD: AVG 0.119127 MAX 0.170908 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.883 MB LDB: ============== END OF LOAD BALANCING =============== 10462.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10462.7 PRESSURE: 3813000 -15.01 106.672 103.226 106.672 -24.2334 111.614 103.226 111.613 -131.004 GPRESSURE: 3813000 -34.693 98.2845 129.324 18.7286 3.6641 119.423 174.551 166.982 -36.3075 PRESSAVG: 3813000 12.5806 12.416 -14.6712 12.416 -17.9402 29.417 -14.6712 29.4171 7.56124 GPRESSAVG: 3813000 12.6937 12.0537 -14.6454 12.2131 -18.2696 29.6978 -14.5291 29.4203 7.53304 TIMING: 3813000 CPU: 10461, 0.00259636/step Wall: 10461, 0.00259636/step, 0.856079 hours remaining, 212.277344 MB of memory in use. ENERGY: 3813000 627.1392 1824.1476 1730.0674 113.6023 -212649.2685 18370.6056 0.0000 0.0000 34490.7816 -155492.9249 299.1219 -189983.7065 -155396.1055 298.7477 -56.7492 -22.4455 563687.6522 0.7339 0.6524 PRESSURE: 3814000 1.4853 123.64 69.1705 123.64 -179.343 -138.781 69.1707 -138.78 -207.315 GPRESSURE: 3814000 38.872 134.216 25.2199 175.47 -102.266 -96.3534 111.893 -100.497 -216.23 PRESSAVG: 3814000 -17.5791 14.503 6.62958 14.503 -10.8596 -2.2621 6.62959 -2.26211 19.1189 GPRESSAVG: 3814000 -17.4316 14.8779 6.28487 14.2872 -10.8612 -2.23772 6.8806 -2.16253 18.9909 TIMING: 3814000 CPU: 10463.6, 0.0025789/step Wall: 10463.6, 0.0025789/step, 0.849604 hours remaining, 212.289062 MB of memory in use. ENERGY: 3814000 600.8473 1767.8659 1704.0133 97.0992 -212029.9474 18017.9214 0.0000 0.0000 34638.0866 -155204.1137 300.3995 -189842.2004 -155111.3568 298.8884 -128.3911 -93.2080 562003.7771 -3.1066 -3.1006 PRESSURE: 3815000 -250.996 103.352 -118.442 103.351 -99.5814 -164.162 -118.442 -164.162 -219.605 GPRESSURE: 3815000 -192.834 110.774 -72.8013 51.6472 -29.3165 -209.203 -101.191 -110.143 -236.398 PRESSAVG: 3815000 40.0226 -18.523 -16.6521 -18.523 -19.7585 -17.8711 -16.6521 -17.8711 -21.6427 GPRESSAVG: 3815000 39.9851 -18.6235 -16.3519 -18.2919 -19.6318 -18.1077 -16.953 -18.1831 -21.484 TIMING: 3815000 CPU: 10466.2, 0.00258028/step Wall: 10466.2, 0.00258028/step, 0.849343 hours remaining, 212.289062 MB of memory in use. ENERGY: 3815000 576.4865 1754.2795 1731.4406 101.6459 -212092.5328 17925.3418 0.0000 0.0000 34512.5746 -155490.7639 299.3109 -190003.3385 -155396.9775 299.2695 -190.0608 -152.8496 562358.2408 -0.4595 -0.3769 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 -132.3 34.9706 -26.2367 34.9703 -80.259 -14.9605 -26.2367 -14.9607 15.2331 GPRESSURE: 3816000 -88.0487 -2.49503 48.6961 30.4328 -46.0558 -5.95268 -50.3802 29.2752 45.8958 PRESSAVG: 3816000 -30.9921 1.13744 25.0977 1.13747 10.6869 -22.5721 25.0978 -22.5721 9.6922 GPRESSAVG: 3816000 -31.0046 0.921685 25.3824 1.48789 10.9591 -22.6152 24.7389 -22.4049 9.49702 TIMING: 3816000 CPU: 10468.8, 0.00259138/step Wall: 10468.8, 0.00259138/step, 0.852278 hours remaining, 212.414062 MB of memory in use. ENERGY: 3816000 601.9282 1794.6636 1740.0035 100.8103 -212322.9063 18337.6950 0.0000 0.0000 34505.0822 -155242.7236 299.2460 -189747.8057 -155154.2944 298.7974 -65.7754 -29.4029 563029.6279 -3.5376 -3.5162 LDB: ============= START OF LOAD BALANCING ============== 10472.8 LDB: ============== END OF LOAD BALANCING =============== 10472.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10472.8 LDB: ============= START OF LOAD BALANCING ============== 10473.1 LDB: Largest compute 5832 load 0.024927 is 20.9% of average load 0.119071 LDB: Average compute 0.001339 is 1.1% of average load 0.119071 LDB: TIME 10473.1 LOAD: AVG 0.119071 MAX 0.171314 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.16 MB LDB: TIME 10473.1 LOAD: AVG 0.119071 MAX 0.171314 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: TIME 10473.1 LOAD: AVG 0.119071 MAX 0.171314 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.184 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10473.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10473.1 PRESSURE: 3817000 -17.4115 161.602 17.1056 161.603 -68.9613 -110.483 17.1057 -110.483 -140.573 GPRESSURE: 3817000 -2.84404 146.477 8.97986 126.771 -39.1352 -199.626 41.1981 -39.1681 -86.2656 PRESSAVG: 3817000 -21.312 31.4277 -11.7812 31.4277 28.6268 24.0454 -11.7811 24.0454 -6.76819 GPRESSAVG: 3817000 -21.2825 31.8286 -11.9066 31.3757 28.4157 24.0708 -11.3052 24.0783 -6.52686 TIMING: 3817000 CPU: 10471.4, 0.00259893/step Wall: 10471.4, 0.00259893/step, 0.854037 hours remaining, 208.992188 MB of memory in use. ENERGY: 3817000 583.0415 1768.1248 1724.6078 104.0928 -212295.4925 18073.5457 0.0000 0.0000 34670.4135 -155371.6665 300.6798 -190042.0800 -155279.4340 299.0391 -75.6487 -42.7483 561623.7402 0.1822 0.2021 PRESSURE: 3818000 77.2139 -43.5823 -59.5548 -43.581 97.3223 16.0284 -59.5559 16.0281 123.938 GPRESSURE: 3818000 56.856 -3.34589 -44.9791 -55.379 141.463 -1.18392 23.3301 25.731 195.114 PRESSAVG: 3818000 7.41609 15.267 8.52943 15.2671 -8.52673 24.3904 8.52939 24.3903 4.58104 GPRESSAVG: 3818000 7.32922 14.7279 8.37231 15.0544 -8.58109 24.9157 8.57966 24.1798 4.79267 TIMING: 3818000 CPU: 10474, 0.00259213/step Wall: 10474, 0.00259213/step, 0.851082 hours remaining, 209.195312 MB of memory in use. ENERGY: 3818000 582.0274 1812.2427 1723.9716 108.4923 -211766.1778 18092.4262 0.0000 0.0000 34096.5084 -155350.5091 295.7026 -189447.0174 -155268.6458 299.0839 99.4913 131.1443 561755.8036 1.1568 1.1803 PRESSURE: 3819000 -354.934 -29.6989 -12.1705 -29.6998 89.2672 102.925 -12.1704 102.924 -55.689 GPRESSURE: 3819000 -308.409 -18.5414 59.5126 25.7279 105.356 67.5191 8.63446 117.313 -29.2733 PRESSAVG: 3819000 -38.8813 4.40432 25.2871 4.40433 -6.12295 1.62467 25.2871 1.6247 43.7293 GPRESSAVG: 3819000 -38.9178 4.67439 25.7217 4.47001 -6.10723 1.23669 25.0683 1.37311 43.7124 TIMING: 3819000 CPU: 10476.5, 0.00258048/step Wall: 10476.5, 0.00258048/step, 0.84654 hours remaining, 209.195312 MB of memory in use. ENERGY: 3819000 633.5356 1756.6091 1727.5863 98.0713 -211974.0649 18163.7328 0.0000 0.0000 34441.4684 -155153.0614 298.6943 -189594.5298 -155053.0066 299.0115 -107.1187 -77.4422 561201.8353 -0.4250 -0.4376 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3820000 WRITING COORDINATES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3820000 -35.4707 134.475 8.68838 134.474 -21.5807 -62.917 8.68838 -62.9178 35.7611 GPRESSURE: 3820000 -13.0836 118.919 18.9934 180.822 -15.993 -41.8267 51.3945 -75.426 101.758 PRESSAVG: 3820000 -9.53803 7.74619 5.78659 7.74616 -0.659032 -34.6097 5.7866 -34.6097 25.3894 GPRESSAVG: 3820000 -9.50542 7.60381 6.00266 7.91954 -0.651459 -34.5831 5.91536 -34.7086 25.3929 TIMING: 3820000 CPU: 10479.2, 0.00265717/step Wall: 10479.2, 0.00265717/step, 0.870962 hours remaining, 209.195312 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: 3820000 618.5909 1793.0507 1720.2122 114.4244 -212460.4165 18266.9590 0.0000 0.0000 34562.2933 -155384.8862 299.7421 -189947.1795 -155299.3078 299.4806 -7.0968 24.2271 560557.2082 5.0641 5.0787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3820000 WRITING VELOCITIES TO RESTART FILE AT STEP 3820000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10483.2 LDB: ============== END OF LOAD BALANCING =============== 10483.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10483.2 LDB: ============= START OF LOAD BALANCING ============== 10483.5 LDB: Largest compute 5832 load 0.023402 is 19.6% of average load 0.119154 LDB: Average compute 0.001333 is 1.1% of average load 0.119154 LDB: TIME 10483.5 LOAD: AVG 0.119154 MAX 0.170742 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.02 MB LDB: TIME 10483.5 LOAD: AVG 0.119154 MAX 0.170742 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: TIME 10483.5 LOAD: AVG 0.119154 MAX 0.170742 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10483.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10483.5 PRESSURE: 3821000 -80.6501 -38.3674 -173.593 -38.367 -255.906 -25.2939 -173.592 -25.2954 216.981 GPRESSURE: 3821000 -29.4933 -75.4616 -128.516 -94.8219 -235.713 -23.5755 -220.282 17.99 259.652 PRESSAVG: 3821000 21.398 -17.1966 -7.80962 -17.1966 -2.11843 -7.36298 -7.80961 -7.36299 9.96404 GPRESSAVG: 3821000 21.5017 -17.3328 -8.34047 -17.025 -2.16463 -7.36109 -7.40487 -6.95522 9.93305 TIMING: 3821000 CPU: 10481.8, 0.00259796/step Wall: 10481.8, 0.00259796/step, 0.850833 hours remaining, 208.875000 MB of memory in use. ENERGY: 3821000 612.8698 1819.6637 1728.8373 102.5856 -212162.7555 18198.2897 0.0000 0.0000 34544.9663 -155155.5431 299.5919 -189700.5094 -155059.7613 299.7249 -39.8583 -1.8513 561530.2986 9.7479 9.7567 PRESSURE: 3822000 -90.1191 100.495 -46.9285 100.496 58.9748 -41.3329 -46.9278 -41.3324 -0.0542406 GPRESSURE: 3822000 -60.6862 215.302 -93.4569 68.7846 85.9206 -30.7343 10.5246 1.56694 35.5621 PRESSAVG: 3822000 -5.45289 22.5819 -17.9891 22.5819 -31.304 -18.5289 -17.9891 -18.5289 38.2721 GPRESSAVG: 3822000 -5.56818 22.7436 -17.4327 22.1604 -31.4173 -18.9737 -18.166 -18.7406 38.2845 TIMING: 3822000 CPU: 10484.4, 0.00257455/step Wall: 10484.4, 0.00257455/step, 0.842451 hours remaining, 209.074219 MB of memory in use. ENERGY: 3822000 620.1844 1798.5704 1740.0269 98.5967 -212383.6870 18356.5781 0.0000 0.0000 34511.3254 -155258.4052 299.3001 -189769.7306 -155156.8973 299.7648 -10.3995 20.2655 563029.5174 0.5051 0.4330 PRESSURE: 3823000 -268.317 -51.9918 21.9114 -51.9922 -317.652 -157.183 21.91 -157.182 42.3761 GPRESSURE: 3823000 -239.862 -124.469 154.009 -56.8631 -220.215 -125.313 42.9296 -81.3163 38.3713 PRESSAVG: 3823000 -14.5834 -15.6655 8.33642 -15.6655 7.37104 -10.6931 8.33641 -10.6931 14.1262 GPRESSAVG: 3823000 -14.7855 -15.6321 8.25755 -15.4722 7.35593 -10.4824 7.98819 -10.7993 14.0969 TIMING: 3823000 CPU: 10486.9, 0.00257111/step Wall: 10486.9, 0.00257111/step, 0.840609 hours remaining, 209.074219 MB of memory in use. ENERGY: 3823000 591.3311 1786.2361 1722.7457 93.8059 -211607.0331 17811.0051 0.0000 0.0000 34436.2377 -155165.6715 298.6489 -189601.9092 -155074.8617 299.6772 -181.1977 -140.5685 561607.9344 2.3046 2.2224 PRESSURE: 3824000 77.1184 -33.8358 6.08342 -33.8346 -69.0912 3.10968 6.08329 3.10905 49.4528 GPRESSURE: 3824000 95.3628 8.75863 -14.7345 -41.1007 -37.9396 -102.861 47.1278 72.8062 98.5603 PRESSAVG: 3824000 10.5975 -16.4904 -24.1279 -16.4904 -5.14931 -12.4635 -24.1279 -12.4635 -3.47382 GPRESSAVG: 3824000 10.5144 -16.514 -24.7058 -16.5676 -5.12977 -12.6866 -23.2872 -12.6904 -3.66489 TIMING: 3824000 CPU: 10489.5, 0.00257669/step Wall: 10489.5, 0.00257669/step, 0.841717 hours remaining, 209.074219 MB of memory in use. ENERGY: 3824000 589.9336 1757.9175 1700.1618 101.6018 -211949.6422 18073.0439 0.0000 0.0000 34647.9043 -155079.0791 300.4846 -189726.9834 -154981.9914 299.8838 19.1600 51.9945 561598.6927 0.6581 0.5732 LDB: ============= START OF LOAD BALANCING ============== 10493.6 LDB: ============== END OF LOAD BALANCING =============== 10493.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10493.6 LDB: ============= START OF LOAD BALANCING ============== 10493.8 LDB: Largest compute 5832 load 0.025093 is 21.0% of average load 0.119206 LDB: Average compute 0.001340 is 1.1% of average load 0.119206 LDB: TIME 10493.8 LOAD: AVG 0.119206 MAX 0.170249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 10493.8 LOAD: AVG 0.119206 MAX 0.170249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 10493.8 LOAD: AVG 0.119206 MAX 0.170249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: ============== END OF LOAD BALANCING =============== 10493.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10493.8 PRESSURE: 3825000 -194.767 3.14928 -109.197 3.14984 -94.2776 -17.8241 -109.197 -17.8237 119.882 GPRESSURE: 3825000 -77.1829 1.73496 -81.1307 -17.1681 -109.994 -56.8562 -152.818 23.0728 116.936 PRESSAVG: 3825000 -3.47371 -23.1168 14.0665 -23.1168 0.485467 -40.0394 14.0665 -40.0394 -0.595529 GPRESSAVG: 3825000 -3.14723 -23.4218 13.9939 -22.7749 0.426142 -39.8127 13.3142 -40.4085 -0.544259 TIMING: 3825000 CPU: 10492.1, 0.00259376/step Wall: 10492.1, 0.00259376/step, 0.846574 hours remaining, 210.933594 MB of memory in use. ENERGY: 3825000 591.5562 1789.3710 1698.3984 94.9736 -211984.0866 18057.2147 0.0000 0.0000 34652.0887 -155100.4840 300.5209 -189752.5728 -155008.6407 300.4108 -56.3878 -23.4134 561527.5203 -1.1946 -1.0884 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3825000 WRITING VELOCITIES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3825000 WRITING COORDINATES TO RESTART FILE AT STEP 3825000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3826000 198.221 31.4796 101.52 31.4799 -80.8112 -73.7495 101.521 -73.751 -149.449 GPRESSURE: 3826000 209.855 15.8295 131.334 90.2242 -57.808 -89.8049 35.2971 -121.959 -101.597 PRESSAVG: 3826000 20.6029 8.25164 21.2328 8.25164 4.9626 13.2148 21.2328 13.2149 -18.7006 GPRESSAVG: 3826000 20.6193 8.36847 21.5124 7.87857 5.07901 13.2718 21.4838 13.4536 -18.4386 TIMING: 3826000 CPU: 10494.7, 0.00259953/step Wall: 10494.7, 0.00259953/step, 0.847735 hours remaining, 211.074219 MB of memory in use. ENERGY: 3826000 589.2437 1816.8572 1716.9218 95.0659 -212106.4363 18168.5036 0.0000 0.0000 34503.3459 -155216.4982 299.2309 -189719.8441 -155127.7509 299.4971 -10.6798 16.8165 561254.0692 2.2883 2.4199 PRESSURE: 3827000 -74.6539 -57.5578 35.199 -57.5582 -230.87 72.0345 35.1991 72.0333 -316.004 GPRESSURE: 3827000 -66.9382 -121.317 43.2272 -35.314 -218.021 61.3238 43.4972 63.5984 -231.023 PRESSAVG: 3827000 5.57217 1.09631 17.7436 1.0963 -4.23134 -8.89119 17.7436 -8.89121 18.0941 GPRESSAVG: 3827000 5.49526 0.910117 17.8703 1.18952 -4.5276 -8.84678 17.3611 -8.82344 18.278 TIMING: 3827000 CPU: 10497.3, 0.00257895/step Wall: 10497.3, 0.00257895/step, 0.840307 hours remaining, 211.074219 MB of memory in use. ENERGY: 3827000 576.2253 1755.6646 1702.5062 102.8739 -211561.1756 17774.9237 0.0000 0.0000 34566.4124 -155082.5695 299.7779 -189648.9819 -154987.9022 299.6704 -207.1759 -171.9943 562594.2163 6.4783 6.4152 PRESSURE: 3828000 133.791 123.623 2.51069 123.622 -108.339 -60.5472 2.51173 -60.5468 97.8479 GPRESSURE: 3828000 169.938 180.73 54.9683 115.781 -7.16506 -87.3867 16.2467 -48.1939 70.9274 PRESSAVG: 3828000 -29.2393 18.2742 10.757 18.2742 16.6111 30.4743 10.757 30.4743 17.8833 GPRESSAVG: 3828000 -29.3304 18.8364 10.5073 17.839 16.9374 30.2195 11.065 30.4509 17.8467 TIMING: 3828000 CPU: 10499.9, 0.00257471/step Wall: 10499.9, 0.00257471/step, 0.838211 hours remaining, 211.074219 MB of memory in use. ENERGY: 3828000 606.3938 1746.1807 1717.7171 115.5310 -212638.5733 18521.7113 0.0000 0.0000 34656.5191 -155274.5203 300.5593 -189931.0394 -155183.6504 299.5118 41.0999 77.9000 561741.6348 1.7517 1.8179 LDB: ============= START OF LOAD BALANCING ============== 10503.9 LDB: ============== END OF LOAD BALANCING =============== 10503.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10503.9 LDB: ============= START OF LOAD BALANCING ============== 10504.2 LDB: Largest compute 5832 load 0.026232 is 22.0% of average load 0.119094 LDB: Average compute 0.001338 is 1.1% of average load 0.119094 LDB: TIME 10504.2 LOAD: AVG 0.119094 MAX 0.170926 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.836 MB LDB: TIME 10504.2 LOAD: AVG 0.119094 MAX 0.170926 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: TIME 10504.2 LOAD: AVG 0.119094 MAX 0.170926 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10504.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10504.2 PRESSURE: 3829000 -139.518 70.4937 31.9463 70.4941 96.4851 -149.258 31.9461 -149.258 -17.9078 GPRESSURE: 3829000 -113.294 13.9048 52.1079 94.629 171.922 -142.941 62.4077 -168.96 -14.6962 PRESSAVG: 3829000 0.95702 46.2203 38.971 46.2203 10.4678 -7.33936 38.971 -7.33929 2.22737 GPRESSAVG: 3829000 1.14798 45.8137 39.028 46.7911 10.2657 -7.60346 39.0163 -7.17522 2.20098 TIMING: 3829000 CPU: 10502.5, 0.00259286/step Wall: 10502.5, 0.00259286/step, 0.8434 hours remaining, 208.218750 MB of memory in use. ENERGY: 3829000 588.2286 1835.0560 1721.8767 93.7054 -212708.1482 18372.8052 0.0000 0.0000 34422.1474 -155674.3288 298.5267 -190096.4763 -155581.3808 298.3540 -20.3136 14.6440 562850.3999 4.5507 4.5382 PRESSURE: 3830000 108.529 1.78837 204.036 1.78773 75.6585 -119.925 204.036 -119.924 121.067 GPRESSURE: 3830000 144.148 -26.2921 222.302 -73.6109 86.1236 -62.9523 224.955 -173.198 174.454 PRESSAVG: 3830000 32.6155 24.9331 16.9565 24.9331 -15.547 -12.9927 16.9565 -12.9927 -11.7715 GPRESSAVG: 3830000 32.8672 24.817 17.0209 24.9451 -15.8417 -12.9312 17.0198 -12.7196 -11.8844 TIMING: 3830000 CPU: 10505, 0.00258307/step Wall: 10505, 0.00258307/step, 0.839499 hours remaining, 208.421875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3830000 588.4726 1769.2547 1717.6196 92.9972 -212579.2239 18378.0547 0.0000 0.0000 34670.0296 -155362.7955 300.6765 -190032.8251 -155273.4166 299.2930 101.7516 134.9084 561920.1217 1.7657 1.7137 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 217.35 -106.117 -20.0969 -106.117 121.334 78.3139 -20.0969 78.3129 -102.363 GPRESSURE: 3831000 268.99 -30.7208 -32.9389 -127.111 78.8825 43.7514 1.9181 40.0827 -19.8386 PRESSAVG: 3831000 33.9811 1.93293 -2.84309 1.93291 -5.06482 -5.53782 -2.84312 -5.53787 -25.9683 GPRESSAVG: 3831000 33.8305 2.20409 -3.10092 1.6522 -5.06914 -5.24644 -2.90892 -5.70399 -26.0447 TIMING: 3831000 CPU: 10507.7, 0.00267677/step Wall: 10507.7, 0.00267677/step, 0.869206 hours remaining, 208.421875 MB of memory in use. ENERGY: 3831000 629.8111 1777.0371 1730.7813 97.4713 -212739.5535 18555.6983 0.0000 0.0000 34802.2395 -155146.5149 301.8231 -189948.7544 -155045.7017 299.5784 78.7738 109.3446 561854.5881 0.9826 0.9055 PRESSURE: 3832000 -249.318 4.04603 119.755 4.04518 -376.712 127.098 119.756 127.097 27.3176 GPRESSURE: 3832000 -196.196 -31.0192 136.637 43.8035 -344.936 108.358 169.995 34.2318 41.9782 PRESSAVG: 3832000 10.4265 -19.5341 -2.28891 -19.5341 2.90116 18.4675 -2.28893 18.4675 -5.4592 GPRESSAVG: 3832000 10.3808 -19.6556 -2.32744 -19.2862 2.9474 18.5593 -2.58009 18.2984 -5.35839 TIMING: 3832000 CPU: 10510.3, 0.00258062/step Wall: 10510.3, 0.00258062/step, 0.837269 hours remaining, 208.421875 MB of memory in use. ENERGY: 3832000 606.0064 1799.8719 1718.9236 99.3209 -212146.9380 18008.7475 0.0000 0.0000 34582.4459 -155331.6219 299.9169 -189914.0677 -155238.2593 299.6465 -199.5709 -166.3847 562137.4020 2.6228 2.6566 LDB: ============= START OF LOAD BALANCING ============== 10514.3 LDB: ============== END OF LOAD BALANCING =============== 10514.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10514.3 LDB: ============= START OF LOAD BALANCING ============== 10514.6 LDB: Largest compute 5832 load 0.024297 is 20.4% of average load 0.119156 LDB: Average compute 0.001340 is 1.1% of average load 0.119156 LDB: TIME 10514.6 LOAD: AVG 0.119156 MAX 0.171668 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.707 MB LDB: TIME 10514.6 LOAD: AVG 0.119156 MAX 0.171668 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: TIME 10514.6 LOAD: AVG 0.119156 MAX 0.171668 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.707 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10514.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10514.6 PRESSURE: 3833000 -108.613 -87.229 -104.93 -87.2287 -11.4812 -48.4871 -104.931 -48.4869 83.71 GPRESSURE: 3833000 -50.4349 14.1494 3.73605 -173.241 11.7966 66.1335 -185.034 -60.8747 104.412 PRESSAVG: 3833000 -27.2083 -14.6141 -4.33509 -14.6141 28.2567 1.12673 -4.3351 1.12674 9.1184 GPRESSAVG: 3833000 -27.4335 -14.5127 -3.8693 -14.9084 28.4068 1.51307 -4.78897 1.38899 9.02891 TIMING: 3833000 CPU: 10512.9, 0.00258149/step Wall: 10512.9, 0.00258149/step, 0.836834 hours remaining, 210.023438 MB of memory in use. ENERGY: 3833000 587.5623 1809.7325 1713.0214 98.9259 -212632.9438 18390.0409 0.0000 0.0000 34474.1771 -155559.4838 298.9779 -190033.6609 -155463.0992 299.3713 -12.1281 21.9246 562530.7318 3.3889 3.3341 PRESSURE: 3834000 79.5443 -231.278 -0.230297 -231.277 79.8562 35.0402 -0.230048 35.0408 -153.913 GPRESSURE: 3834000 135.919 -151.866 34.7919 -225.955 136.903 32.4411 -14.4662 4.45344 -166.698 PRESSAVG: 3834000 -16.7941 -8.52787 16.6502 -8.52786 42.3322 15.4164 16.6502 15.4163 -25.7438 GPRESSAVG: 3834000 -16.7418 -8.70291 16.7466 -8.18024 42.0714 15.0348 16.6495 15.5828 -25.6382 TIMING: 3834000 CPU: 10515.4, 0.00256289/step Wall: 10515.4, 0.00256289/step, 0.83009 hours remaining, 210.089844 MB of memory in use. ENERGY: 3834000 595.6736 1822.1738 1709.1189 97.7974 -211953.3114 18033.8223 0.0000 0.0000 34478.1700 -155216.5554 299.0126 -189694.7254 -155126.3472 299.0420 1.8290 35.3745 562167.5103 -0.0686 -0.1029 PRESSURE: 3835000 -251.06 32.7917 -5.93318 32.7914 -15.3134 58.9775 -5.93405 58.9753 -172.166 GPRESSURE: 3835000 -200.256 47.8295 -9.24001 97.7785 -0.0631814 -10.4671 6.18544 57.8982 -142.506 PRESSAVG: 3835000 -22.4002 -24.8098 -15.5077 -24.8098 11.5212 20.8022 -15.5077 20.8023 18.7963 GPRESSAVG: 3835000 -22.6193 -24.6123 -15.536 -25.2756 11.8191 20.7798 -15.3145 20.6978 18.7111 TIMING: 3835000 CPU: 10518, 0.00257348/step Wall: 10518, 0.00257348/step, 0.832806 hours remaining, 210.089844 MB of memory in use. ENERGY: 3835000 619.5121 1757.6411 1710.8306 101.1813 -212220.8477 18055.1864 0.0000 0.0000 34533.5320 -155442.9641 299.4927 -189976.4962 -155356.6566 299.2750 -146.1799 -114.2748 561147.5821 2.6391 2.6370 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 61.7335 -58.7437 -11.0538 -58.7439 121.597 154.189 -11.0549 154.187 14.6773 GPRESSURE: 3836000 116.792 -74.3581 -18.0962 -29.6418 184.148 156.676 -104.567 135.44 9.24791 PRESSAVG: 3836000 -6.62456 21.0024 -19.7667 21.0024 28.5424 -2.39469 -19.7667 -2.3947 -5.20532 GPRESSAVG: 3836000 -6.47561 21.0653 -19.9616 21.1297 28.2585 -2.35044 -20.1954 -2.58372 -4.90119 TIMING: 3836000 CPU: 10520.6, 0.00262819/step Wall: 10520.6, 0.00262819/step, 0.849781 hours remaining, 210.089844 MB of memory in use. ENERGY: 3836000 572.3720 1769.3387 1739.2351 115.8311 -212368.3176 18303.4028 0.0000 0.0000 34520.7015 -155347.4363 299.3814 -189868.1378 -155255.1605 299.2326 66.0027 103.3959 560667.2768 5.5708 5.6272 LDB: ============= START OF LOAD BALANCING ============== 10524.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10524.7 LDB: =============== DONE WITH MIGRATION ================ 10524.7 LDB: ============= START OF LOAD BALANCING ============== 10524.9 LDB: Largest compute 5832 load 0.023324 is 19.6% of average load 0.119192 LDB: Average compute 0.001337 is 1.1% of average load 0.119192 LDB: TIME 10524.9 LOAD: AVG 0.119192 MAX 0.170436 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.512 MB LDB: TIME 10524.9 LOAD: AVG 0.119192 MAX 0.170436 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: TIME 10524.9 LOAD: AVG 0.119192 MAX 0.170436 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: ============== END OF LOAD BALANCING =============== 10524.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10524.9 PRESSURE: 3837000 -36.3787 -7.67276 -37.3832 -7.67385 -164.876 -0.0779998 -37.3821 -0.0785242 63.3147 GPRESSURE: 3837000 -0.0734745 -75.1 -29.546 63.7789 -77.6005 10.2615 -15.8276 52.3372 37.9244 PRESSAVG: 3837000 -22.8845 9.3143 2.29748 9.31426 17.5295 -11.0328 2.29743 -11.0328 11.762 GPRESSAVG: 3837000 -22.9693 9.22337 2.17093 9.31875 17.6159 -10.9636 2.65346 -11.3417 11.6902 TIMING: 3837000 CPU: 10523.2, 0.00257901/step Wall: 10523.2, 0.00257901/step, 0.833165 hours remaining, 210.417969 MB of memory in use. ENERGY: 3837000 607.4391 1766.8792 1689.6022 93.4610 -212294.1743 18241.1530 0.0000 0.0000 34474.1086 -155421.5313 298.9773 -189895.6398 -155319.6645 299.3337 -45.9799 -13.2498 561222.9572 2.1357 2.1123 PRESSURE: 3838000 -103.446 143.201 86.2677 143.2 -157.793 -62.1308 86.2678 -62.1304 -106.966 GPRESSURE: 3838000 -81.6044 107.164 19.4918 149.637 -120.999 34.8414 38.2609 -87.3855 -55.9874 PRESSAVG: 3838000 -14.1889 -6.33832 -30.6024 -6.33834 -21.6074 27.3496 -30.6025 27.3495 35.0198 GPRESSAVG: 3838000 -14.2864 -6.53003 -30.3857 -5.76396 -21.6839 27.328 -31.0379 27.6414 35.0387 TIMING: 3838000 CPU: 10525.8, 0.00256077/step Wall: 10525.8, 0.00256077/step, 0.826559 hours remaining, 210.488281 MB of memory in use. ENERGY: 3838000 586.9866 1734.1834 1745.0240 103.8906 -211763.1716 18075.6617 0.0000 0.0000 34412.6036 -155104.8215 298.4439 -189517.4251 -155015.0995 299.8085 -122.7348 -86.1970 563789.0412 -0.2588 -0.3105 PRESSURE: 3839000 -230.536 -66.9097 109.878 -66.9092 -213.973 -149.064 109.877 -149.064 152.698 GPRESSURE: 3839000 -263.597 -25.6165 123.244 -38.2603 -130.114 -199.323 71.8862 -123.941 187.488 PRESSAVG: 3839000 4.3012 17.859 -37.9457 17.859 -1.40045 11.8319 -37.9457 11.832 0.940942 GPRESSAVG: 3839000 4.50816 18.1519 -38.2233 17.4484 -1.43653 11.7332 -37.7667 12.0148 0.855594 TIMING: 3839000 CPU: 10528.4, 0.00258621/step Wall: 10528.4, 0.00258621/step, 0.834054 hours remaining, 210.488281 MB of memory in use. ENERGY: 3839000 632.2078 1755.0133 1736.2438 98.6497 -212568.9502 18318.8140 0.0000 0.0000 34392.9054 -155635.1163 298.2731 -190028.0217 -155543.5327 299.5911 -97.2701 -68.7409 563273.1906 1.2806 1.3091 PRESSURE: 3840000 -107.953 -134.72 145.108 -134.722 -177.687 83.5306 145.108 83.5307 -101.076 GPRESSURE: 3840000 -53.2429 -26.9086 145.423 -120.711 -157.877 9.18248 142.387 177.572 -68.104 PRESSAVG: 3840000 4.90284 15.3675 -3.29498 15.3674 19.2818 -12.5553 -3.295 -12.5553 -30.3377 GPRESSAVG: 3840000 4.57933 15.1261 -3.44277 15.6225 19.4541 -12.3333 -2.95627 -12.6538 -30.0969 TIMING: 3840000 CPU: 10531, 0.00258769/step Wall: 10531, 0.00258769/step, 0.833812 hours remaining, 210.488281 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: 3840000 588.0118 1844.5889 1729.6747 104.7125 -212515.3754 18202.1497 0.0000 0.0000 34422.7543 -155623.4835 298.5320 -190046.2378 -155532.2318 298.1960 -128.9051 -93.0747 563132.9495 -2.0510 -2.0212 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 ============== 10535 LDB: ============== END OF LOAD BALANCING =============== 10535 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10535 LDB: ============= START OF LOAD BALANCING ============== 10535.3 LDB: Largest compute 5832 load 0.022615 is 19.0% of average load 0.119142 LDB: Average compute 0.001336 is 1.1% of average load 0.119142 LDB: TIME 10535.3 LOAD: AVG 0.119142 MAX 0.171773 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 10535.3 LOAD: AVG 0.119142 MAX 0.171773 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 10535.3 LOAD: AVG 0.119142 MAX 0.171773 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10535.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10535.3 PRESSURE: 3841000 117.813 -139.367 34.264 -139.368 396.121 16.6789 34.2642 16.6768 81.0832 GPRESSURE: 3841000 182.277 -39.5815 -9.16665 -142.818 363.917 50.5493 64.2363 42.055 141.424 PRESSAVG: 3841000 -4.52616 26.927 -13.1255 26.927 8.08678 22.7451 -13.1255 22.7451 -5.46907 GPRESSAVG: 3841000 -4.18929 27.3906 -12.862 26.5738 7.96328 22.7085 -13.1941 23.2638 -5.47196 TIMING: 3841000 CPU: 10533.6, 0.0026096/step Wall: 10533.6, 0.0026096/step, 0.840146 hours remaining, 209.390625 MB of memory in use. ENERGY: 3841000 607.4745 1806.0646 1761.6503 89.8636 -213288.5433 18608.9396 0.0000 0.0000 34770.9818 -155643.5690 301.5520 -190414.5508 -155549.8980 299.0448 198.3389 229.2059 559205.7018 -0.6361 -0.5660 PRESSURE: 3842000 -80.7505 -84.2624 -136.909 -84.2622 74.1606 39.6173 -136.908 39.6181 -51.4358 GPRESSURE: 3842000 -66.4026 -17.6468 -143.535 -8.6797 123.704 48.3629 -95.2719 11.6656 -11.0524 PRESSAVG: 3842000 -9.424 -15.1446 4.01111 -15.1445 -11.5391 12.3401 4.0111 12.3401 25.5479 GPRESSAVG: 3842000 -9.42252 -14.9889 4.34401 -15.2522 -11.3687 12.624 3.80279 11.8071 25.5819 TIMING: 3842000 CPU: 10536.1, 0.00257336/step Wall: 10536.1, 0.00257336/step, 0.827765 hours remaining, 209.460938 MB of memory in use. ENERGY: 3842000 582.8701 1824.1160 1713.0826 102.6306 -212443.3059 18280.7998 0.0000 0.0000 34470.5322 -155469.2746 298.9463 -189939.8068 -155377.4625 297.8756 -19.3419 15.4163 561996.3245 1.5283 1.5969 PRESSURE: 3843000 -28.1368 -47.1828 2.40377 -47.1826 -41.8124 -54.2613 2.40442 -54.2602 -104.535 GPRESSURE: 3843000 9.52528 -54.1319 -41.6546 68.0257 22.7524 -21.6825 70.0478 -25.5165 -114.177 PRESSAVG: 3843000 36.9253 -7.23597 -21.6834 -7.23595 -22.0302 -26.0925 -21.6834 -26.0925 -28.0191 GPRESSAVG: 3843000 36.6421 -7.63895 -22.0037 -7.23864 -21.9165 -26.3618 -21.4684 -25.7133 -28.1286 TIMING: 3843000 CPU: 10538.7, 0.0025689/step Wall: 10538.7, 0.0025689/step, 0.825615 hours remaining, 209.460938 MB of memory in use. ENERGY: 3843000 574.2698 1818.0658 1719.0681 104.4140 -212001.4354 18173.0099 0.0000 0.0000 34307.3675 -155305.2404 297.5313 -189612.6079 -155212.0209 298.6853 -58.1615 -27.2998 562154.5476 -4.3747 -4.4677 PRESSURE: 3844000 -116.899 3.30499 -23.119 3.30489 -118.264 -46.1316 -23.1189 -46.1318 -36.4889 GPRESSURE: 3844000 -86.6193 -20.491 27.5479 33.5948 -56.3032 -81.7179 -121.44 -13.2071 -30.8277 PRESSAVG: 3844000 5.53352 4.30063 6.93361 4.30062 2.31102 -24.0069 6.93358 -24.0069 -11.0193 GPRESSAVG: 3844000 5.89173 4.2179 7.16885 4.57417 1.83301 -24.2975 6.52545 -23.8916 -11.0562 TIMING: 3844000 CPU: 10541.3, 0.00258413/step Wall: 10541.3, 0.00258413/step, 0.829793 hours remaining, 209.460938 MB of memory in use. ENERGY: 3844000 581.7350 1702.7907 1726.9128 97.7497 -211771.4410 17974.9486 0.0000 0.0000 34545.3219 -155141.9823 299.5949 -189687.3042 -155043.8317 299.4394 -90.5505 -57.9167 562674.5945 -1.0583 -1.1105 LDB: ============= START OF LOAD BALANCING ============== 10545.3 LDB: ============== END OF LOAD BALANCING =============== 10545.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10545.3 LDB: ============= START OF LOAD BALANCING ============== 10545.6 LDB: Largest compute 5832 load 0.022867 is 19.2% of average load 0.119053 LDB: Average compute 0.001335 is 1.1% of average load 0.119053 LDB: TIME 10545.6 LOAD: AVG 0.119053 MAX 0.172379 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.117 MB LDB: TIME 10545.6 LOAD: AVG 0.119053 MAX 0.172379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 10545.6 LOAD: AVG 0.119053 MAX 0.172379 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: ============== END OF LOAD BALANCING =============== 10545.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10545.6 PRESSURE: 3845000 1.72505 103.582 -119.122 103.581 183.361 105.179 -119.124 105.179 104.08 GPRESSURE: 3845000 68.5575 92.0957 -60.2254 114.793 174.382 184.169 -174.369 73.2787 130.001 PRESSAVG: 3845000 3.40574 -1.53261 18.3851 -1.5326 22.2105 -0.690641 18.3851 -0.690611 -26.1041 GPRESSAVG: 3845000 3.20495 -1.86484 18.1368 -1.63507 22.4389 -0.573225 18.2918 -0.924371 -26.1451 TIMING: 3845000 CPU: 10543.9, 0.00260043/step Wall: 10543.9, 0.00260043/step, 0.834304 hours remaining, 208.917969 MB of memory in use. ENERGY: 3845000 577.1882 1810.9235 1711.2377 111.1110 -212262.2193 18125.9994 0.0000 0.0000 34810.9977 -155114.7618 301.8990 -189925.7595 -155024.8785 299.6001 96.3884 124.3135 559585.2007 -0.1626 -0.1671 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3845000 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: 3846000 -48.8653 -30.7018 -119.141 -30.7025 -133.765 -158.736 -119.14 -158.737 -8.00609 GPRESSURE: 3846000 -9.95925 -10.6855 -95.0129 -103.336 -74.7527 -130.19 -110.32 -147.223 -6.62488 PRESSAVG: 3846000 5.94697 -5.13148 2.7113 -5.13149 30.3678 8.18529 2.71131 8.18521 -22.1159 GPRESSAVG: 3846000 6.03211 -4.74418 2.57677 -4.98672 30.1755 8.49414 3.14507 7.80491 -22.0204 TIMING: 3846000 CPU: 10546.9, 0.0029578/step Wall: 10546.9, 0.0029578/step, 0.948139 hours remaining, 209.121094 MB of memory in use. ENERGY: 3846000 631.5058 1775.2191 1734.7146 103.0398 -212389.6699 18183.9851 0.0000 0.0000 34623.9749 -155337.2306 300.2771 -189961.2055 -155247.7980 299.9843 -63.5455 -30.4456 562413.1839 4.7330 4.7291 PRESSURE: 3847000 2.24484 -222.835 31.6745 -222.834 -11.0023 -100.028 31.6744 -100.027 -118.711 GPRESSURE: 3847000 6.29443 -200.21 -38.8802 -209.725 64.6026 -50.0102 8.32411 -166.1 -105.195 PRESSAVG: 3847000 7.36191 7.56747 15.5156 7.56749 3.36186 25.8866 15.5156 25.8866 -5.21497 GPRESSAVG: 3847000 7.5667 7.73156 15.6202 7.35516 3.4586 25.7693 15.1816 26.3184 -5.45623 TIMING: 3847000 CPU: 10549.4, 0.00258882/step Wall: 10549.4, 0.00258882/step, 0.829141 hours remaining, 209.121094 MB of memory in use. ENERGY: 3847000 583.2567 1798.4234 1713.8440 103.1274 -212111.2079 18181.0905 0.0000 0.0000 34629.8166 -155101.6493 300.3277 -189731.4659 -155011.4486 299.5773 -42.4895 -11.4327 563541.7872 1.8363 1.8564 PRESSURE: 3848000 -45.3589 14.7007 221.205 14.7001 -60.6523 4.1164 221.205 4.11777 -13.7595 GPRESSURE: 3848000 -35.5915 37.5397 182.389 60.0585 8.48006 58.8185 140.055 -22.1272 -0.536849 PRESSAVG: 3848000 0.845712 -9.70917 35.0172 -9.70922 11.7419 -14.946 35.0172 -14.946 -24.1265 GPRESSAVG: 3848000 0.828227 -10.2142 35.3666 -9.44359 11.8243 -14.992 35.1287 -14.9789 -24.3827 TIMING: 3848000 CPU: 10552, 0.00258356/step Wall: 10552, 0.00258356/step, 0.826741 hours remaining, 209.121094 MB of memory in use. ENERGY: 3848000 573.9063 1718.2304 1740.6635 98.7498 -211883.0320 18195.9931 0.0000 0.0000 34449.0009 -155106.4879 298.7596 -189555.4889 -155014.1048 299.6804 -39.9236 -9.2161 564759.1723 -3.8463 -3.9101 LDB: ============= START OF LOAD BALANCING ============== 10556.1 LDB: ============== END OF LOAD BALANCING =============== 10556.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10556.1 LDB: ============= START OF LOAD BALANCING ============== 10556.3 LDB: Largest compute 5832 load 0.025753 is 21.6% of average load 0.119032 LDB: Average compute 0.001340 is 1.1% of average load 0.119032 LDB: TIME 10556.3 LOAD: AVG 0.119032 MAX 0.174465 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.219 MB LDB: TIME 10556.3 LOAD: AVG 0.119032 MAX 0.174465 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: TIME 10556.3 LOAD: AVG 0.119032 MAX 0.174465 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: ============== END OF LOAD BALANCING =============== 10556.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10556.3 PRESSURE: 3849000 75.8568 51.2484 15.7221 51.2478 6.83244 -99.4996 15.721 -99.4998 78.1713 GPRESSURE: 3849000 112.021 95.3168 -103.727 -14.8629 26.8973 -143.635 14.2085 -70.5418 121.564 PRESSAVG: 3849000 -23.4262 -3.95244 -10.1434 -3.95243 16.5947 -3.88813 -10.1434 -3.88811 -15.1477 GPRESSAVG: 3849000 -23.4444 -3.76521 -10.4098 -3.93391 16.6394 -3.84786 -10.5126 -4.25355 -15.1824 TIMING: 3849000 CPU: 10554.6, 0.00259981/step Wall: 10554.6, 0.00259981/step, 0.831216 hours remaining, 208.160156 MB of memory in use. ENERGY: 3849000 606.5836 1798.7090 1734.1531 101.4979 -212365.7348 18486.2591 0.0000 0.0000 34628.1528 -155010.3793 300.3133 -189638.5321 -154924.4237 299.5157 53.6202 86.8275 562551.3410 -7.3264 -7.3292 PRESSURE: 3850000 -163.075 -122.686 19.261 -122.686 -177.85 -31.9693 19.2612 -31.9693 -53.098 GPRESSURE: 3850000 -175.762 -84.9822 42.1572 -140.757 -83.9212 94.9403 18.8815 -100.853 -46.0703 PRESSAVG: 3850000 14.088 10.3493 -13.5726 10.3493 11.4511 6.65671 -13.5726 6.65671 -9.02206 GPRESSAVG: 3850000 14.0762 10.4444 -13.3694 10.4222 11.1839 6.26851 -13.4936 7.14491 -8.98766 TIMING: 3850000 CPU: 10557.2, 0.00259058/step Wall: 10557.2, 0.00259058/step, 0.827548 hours remaining, 208.160156 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: 3850000 621.8383 1775.1838 1710.6053 99.9427 -211724.2296 18081.7676 0.0000 0.0000 34426.3066 -155008.5853 298.5628 -189434.8919 -154907.1543 300.0439 -131.3413 -101.9178 563417.4189 5.5057 5.4242 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3850000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3850000 WRITING COORDINATES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3850000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3851000 -275.72 -1.21798 94.5419 -1.21766 120.853 20.6973 94.5414 20.698 147.746 GPRESSURE: 3851000 -184.105 19.3526 59.497 -36.3649 117.756 -83.8142 113.161 62.9644 146.633 PRESSAVG: 3851000 -2.77365 -16.598 -23.7733 -16.598 -9.06796 13.6988 -23.7733 13.6987 19.9506 GPRESSAVG: 3851000 -2.76862 -17.2859 -24.1705 -16.5567 -9.03023 13.9097 -23.6973 13.113 20.1936 TIMING: 3851000 CPU: 10559.9, 0.00266867/step Wall: 10559.9, 0.00266867/step, 0.851751 hours remaining, 208.160156 MB of memory in use. ENERGY: 3851000 609.6873 1825.4613 1703.4651 102.9092 -212123.1541 18253.0317 0.0000 0.0000 34616.8224 -155011.7772 300.2150 -189628.5996 -154921.0186 300.1040 -2.3735 26.7612 564844.5472 2.7030 2.7982 PRESSURE: 3852000 333.731 28.4328 61.9865 28.4332 -9.88025 -153.757 61.9868 -153.758 110.507 GPRESSURE: 3852000 333.714 -47.1272 53.5442 91.6291 -1.54588 -146.445 30.0111 -187.315 201.803 PRESSAVG: 3852000 -19.1475 10.539 -17.5327 10.539 -21.5431 13.9675 -17.5327 13.9675 30.0531 GPRESSAVG: 3852000 -19.2307 10.772 -17.2544 10.7503 -21.4756 13.7967 -17.6578 13.9002 29.9552 TIMING: 3852000 CPU: 10562.5, 0.00258924/step Wall: 10562.5, 0.00258924/step, 0.825679 hours remaining, 208.160156 MB of memory in use. ENERGY: 3852000 593.1585 1853.7416 1690.3747 107.2041 -212427.4994 18501.7648 0.0000 0.0000 34466.2591 -155214.9966 298.9093 -189681.2557 -155133.8463 299.9481 144.7859 177.9905 560682.4452 -3.5458 -3.5837 LDB: ============= START OF LOAD BALANCING ============== 10566.5 LDB: ============== END OF LOAD BALANCING =============== 10566.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10566.5 LDB: ============= START OF LOAD BALANCING ============== 10566.8 LDB: Largest compute 5832 load 0.023629 is 19.8% of average load 0.119096 LDB: Average compute 0.001346 is 1.1% of average load 0.119096 LDB: TIME 10566.8 LOAD: AVG 0.119096 MAX 0.174205 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.984 MB LDB: TIME 10566.8 LOAD: AVG 0.119096 MAX 0.174205 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 MB LDB: TIME 10566.8 LOAD: AVG 0.119096 MAX 0.174205 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.055 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: 3853000 -146.925 -22.271 85.1418 -22.2715 92.0985 -93.3916 85.1419 -93.3919 -171.286 GPRESSURE: 3853000 -146.032 -53.2148 51.8839 -11.0575 116.366 -74.055 16.5247 -77.2033 -87.7604 PRESSAVG: 3853000 2.80164 -10.8812 2.18428 -10.8812 -29.1918 33.5869 2.18423 33.5869 21.3599 GPRESSAVG: 3853000 2.71162 -11.2367 2.2611 -11.2646 -29.4099 33.6199 2.09757 33.7974 21.5821 TIMING: 3853000 CPU: 10565.1, 0.00260366/step Wall: 10565.1, 0.00260366/step, 0.829554 hours remaining, 210.597656 MB of memory in use. ENERGY: 3853000 568.0792 1810.2038 1698.9935 96.0348 -212157.9601 18059.8314 0.0000 0.0000 34563.6557 -155361.1617 299.7539 -189924.8174 -155275.6505 298.7096 -75.3709 -39.1421 561567.8133 -1.6768 -1.7054 PRESSURE: 3854000 101.845 -3.53043 -60.0186 -3.52967 -32.0435 187.359 -60.0201 187.358 304.305 GPRESSURE: 3854000 171.903 1.01841 -10.2797 -6.25844 -15.8319 55.814 -103.722 258.396 313.054 PRESSAVG: 3854000 9.36072 -9.24056 4.91973 -9.24056 -11.9035 -15.5337 4.91969 -15.5336 -5.18855 GPRESSAVG: 3854000 9.50136 -9.14662 5.22791 -9.2898 -11.7614 -15.6682 4.95886 -15.6356 -5.44256 TIMING: 3854000 CPU: 10567.7, 0.00258903/step Wall: 10567.7, 0.00258903/step, 0.824176 hours remaining, 210.605469 MB of memory in use. ENERGY: 3854000 581.0312 1770.2584 1709.8613 98.4731 -212578.7680 18489.6164 0.0000 0.0000 34523.5865 -155405.9412 299.4064 -189929.5277 -155314.0258 299.0848 124.7021 156.3749 560604.7779 -2.5771 -2.5675 PRESSURE: 3855000 41.3629 -95.7482 -121.647 -95.7478 120.114 -235.604 -121.648 -235.605 405.639 GPRESSURE: 3855000 116.486 -25.542 -108.164 -77.4343 135.181 -241.99 -96.7123 -214.542 415.838 PRESSAVG: 3855000 -3.83081 -23.9342 -22.1082 -23.9342 6.62615 15.3288 -22.1082 15.3288 7.54232 GPRESSAVG: 3855000 -3.87311 -23.5204 -22.2751 -24.1312 6.77434 15.349 -22.2249 15.4345 7.62908 TIMING: 3855000 CPU: 10570.3, 0.00258743/step Wall: 10570.3, 0.00258743/step, 0.822948 hours remaining, 210.605469 MB of memory in use. ENERGY: 3855000 565.7238 1748.3771 1696.8673 98.4415 -212437.2973 18616.7052 0.0000 0.0000 34569.7393 -155141.4432 299.8067 -189711.1825 -155046.0649 299.2488 189.0387 222.5014 561888.8659 3.4459 3.5101 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 -192.712 -16.4288 30.3482 -16.43 -174.046 -85.5277 30.348 -85.5285 -113.301 GPRESSURE: 3856000 -172.656 35.7454 12.7927 -66.9932 -130.438 -63.383 10.803 -92.6959 -63.6509 PRESSAVG: 3856000 9.24676 -8.33824 12.1585 -8.33824 -15.9626 -7.3478 12.1584 -7.34781 14.3016 GPRESSAVG: 3856000 9.24573 -8.89363 12.1923 -8.13505 -16.0264 -7.22133 12.2831 -7.74831 14.3824 TIMING: 3856000 CPU: 10572.9, 0.00260273/step Wall: 10572.9, 0.00260273/step, 0.827091 hours remaining, 210.605469 MB of memory in use. ENERGY: 3856000 592.5777 1797.5689 1718.9650 102.8747 -211880.9371 17967.1655 0.0000 0.0000 34357.0998 -155344.6854 297.9626 -189701.7852 -155256.1964 299.7380 -160.0198 -122.2483 561601.8238 2.5286 2.5339 LDB: ============= START OF LOAD BALANCING ============== 10576.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10576.9 LDB: =============== DONE WITH MIGRATION ================ 10576.9 LDB: ============= START OF LOAD BALANCING ============== 10577.1 LDB: Largest compute 5832 load 0.023671 is 19.9% of average load 0.118996 LDB: Average compute 0.001343 is 1.1% of average load 0.118996 LDB: TIME 10577.2 LOAD: AVG 0.118996 MAX 0.170523 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.363 MB LDB: TIME 10577.2 LOAD: AVG 0.118996 MAX 0.170523 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: TIME 10577.2 LOAD: AVG 0.118996 MAX 0.170523 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10577.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10577.2 PRESSURE: 3857000 21.5678 -48.3972 -80.3305 -48.3983 -118.676 -139.13 -80.3295 -139.129 111.684 GPRESSURE: 3857000 79.9933 -56.6661 -83.8506 -2.10674 -149.336 -265.77 -199.537 -45.4977 165.969 PRESSAVG: 3857000 -3.95183 -15.1013 8.73296 -15.1013 35.4095 -3.65828 8.73295 -3.6583 -22.5645 GPRESSAVG: 3857000 -4.23769 -14.7259 8.64771 -15.0892 35.4797 -3.86092 8.96394 -3.21435 -22.4695 TIMING: 3857000 CPU: 10575.5, 0.00259367/step Wall: 10575.5, 0.00259367/step, 0.823489 hours remaining, 208.929688 MB of memory in use. ENERGY: 3857000 590.0397 1797.7509 1697.1109 111.5023 -212345.5230 18189.6227 0.0000 0.0000 34477.7636 -155481.7330 299.0090 -189959.4966 -155380.5767 299.2934 4.8587 32.2086 560506.1859 2.9644 2.9242 PRESSURE: 3858000 43.8967 -94.2807 103.716 -94.2798 40.1002 -61.1319 103.715 -61.1324 -240.817 GPRESSURE: 3858000 52.8109 -141.038 37.1264 -73.9598 122.542 -73.547 116.157 -42.1303 -227.344 PRESSAVG: 3858000 -11.1206 -17.9241 -5.00285 -17.9242 -7.91491 21.6113 -5.00286 21.6112 9.09737 GPRESSAVG: 3858000 -10.6136 -17.9992 -4.84472 -18.2082 -8.22337 22.1846 -4.90023 21.5314 9.05752 TIMING: 3858000 CPU: 10578, 0.00258177/step Wall: 10578, 0.00258177/step, 0.818994 hours remaining, 208.929688 MB of memory in use. ENERGY: 3858000 599.7897 1791.1191 1714.7553 90.3799 -212277.1929 18118.9305 0.0000 0.0000 34581.3984 -155380.8201 299.9078 -189962.2185 -155296.0978 300.0451 -52.2735 -17.3306 562035.3675 -3.3127 -3.2598 PRESSURE: 3859000 -165.07 -15.8165 25.338 -15.8154 -160.742 152.81 25.3376 152.809 -19.3558 GPRESSURE: 3859000 -132.234 41.5879 -24.6358 14.5096 -115.242 169.596 46.1886 75.2749 -1.16621 PRESSAVG: 3859000 12.1638 3.53587 39.5957 3.53587 19.7331 -25.4722 39.5957 -25.4723 -12.1352 GPRESSAVG: 3859000 11.9743 2.93496 39.6831 3.86638 19.7251 -25.6708 39.4487 -25.3214 -11.8648 TIMING: 3859000 CPU: 10580.6, 0.00258357/step Wall: 10580.6, 0.00258357/step, 0.818849 hours remaining, 208.929688 MB of memory in use. ENERGY: 3859000 601.7895 1771.6303 1740.8460 99.8131 -212044.2207 17971.5031 0.0000 0.0000 34413.5350 -155445.1036 298.4520 -189858.6386 -155348.5601 299.7744 -115.0559 -82.8805 561633.2534 6.5872 6.6115 PRESSURE: 3860000 -75.6851 -13.9772 -73.4987 -13.978 192.83 153.191 -73.4982 153.192 15.8234 GPRESSURE: 3860000 7.77986 -45.5869 -59.2012 -70.6664 175.713 168.673 21.279 142.705 46.4666 PRESSAVG: 3860000 -46.2753 -35.5178 24.8375 -35.5178 21.1079 15.2656 24.8375 15.2656 23.0038 GPRESSAVG: 3860000 -46.2659 -34.985 24.7542 -35.7423 20.9346 15.2686 24.685 14.8848 23.1671 TIMING: 3860000 CPU: 10583.2, 0.00258311/step Wall: 10583.2, 0.00258311/step, 0.817983 hours remaining, 208.929688 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: 3860000 616.0342 1740.0018 1740.5634 104.3627 -212226.3901 18343.0132 0.0000 0.0000 34503.5448 -155178.8700 299.2326 -189682.4148 -155085.9258 299.9701 44.3227 76.6532 561044.5032 -0.7212 -0.7214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3860000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3860000 WRITING COORDINATES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3860000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10587.3 LDB: ============== END OF LOAD BALANCING =============== 10587.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10587.3 LDB: ============= START OF LOAD BALANCING ============== 10587.5 LDB: Largest compute 5832 load 0.024812 is 20.8% of average load 0.119077 LDB: Average compute 0.001349 is 1.1% of average load 0.119077 LDB: TIME 10587.5 LOAD: AVG 0.119077 MAX 0.171544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.5 MB LDB: TIME 10587.5 LOAD: AVG 0.119077 MAX 0.171544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.609 MB LDB: TIME 10587.5 LOAD: AVG 0.119077 MAX 0.171544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10587.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10587.5 PRESSURE: 3861000 79.4119 144.75 -33.2596 144.75 -199.762 -88.0951 -33.2588 -88.0949 -192.309 GPRESSURE: 3861000 108.39 216.447 -83.2222 34.7611 -152.306 -105.83 -51.5155 -64.4468 -167.662 PRESSAVG: 3861000 25.0369 15.6771 21.6468 15.6771 13.2559 12.3976 21.6468 12.3976 -28.516 GPRESSAVG: 3861000 24.8918 15.784 21.7393 15.602 13.6019 12.1189 21.4376 12.8716 -28.8103 TIMING: 3861000 CPU: 10585.8, 0.00261466/step Wall: 10585.8, 0.00261466/step, 0.827249 hours remaining, 209.765625 MB of memory in use. ENERGY: 3861000 652.5890 1751.1451 1723.0609 112.6606 -212268.7192 18260.1829 0.0000 0.0000 34337.6830 -155431.3977 297.7942 -189769.0807 -155335.5239 299.5209 -104.2196 -70.5259 561068.6299 3.2589 3.2278 PRESSURE: 3862000 161.178 -22.1738 -44.007 -22.1732 299.806 14.8962 -44.0076 14.8967 140.088 GPRESSURE: 3862000 185.652 -38.0054 -55.6688 -105.579 301.221 16.8297 52.5171 -10.9597 219.753 PRESSAVG: 3862000 18.7361 -7.76539 17.7757 -7.76537 24.9425 -15.3007 17.7757 -15.3007 -18.2871 GPRESSAVG: 3862000 18.7383 -8.07887 17.412 -7.7468 24.8918 -15.0855 17.9152 -15.5877 -18.1481 TIMING: 3862000 CPU: 10588.4, 0.00258378/step Wall: 10588.4, 0.00258378/step, 0.816761 hours remaining, 209.835938 MB of memory in use. ENERGY: 3862000 625.5242 1780.2819 1715.9494 91.3216 -212720.1429 18594.1836 0.0000 0.0000 34355.1107 -155557.7715 297.9453 -189912.8821 -155469.4598 299.3914 200.3575 235.5422 560240.6658 8.4638 8.4940 PRESSURE: 3863000 43.1329 164.95 -108.678 164.951 -326.019 -100.547 -108.676 -100.546 -80.9627 GPRESSURE: 3863000 110.39 150.497 -93.4927 183.312 -312.919 -70.2104 -173.879 -139.893 -58.7675 PRESSAVG: 3863000 -4.04802 -2.21975 -30.6619 -2.21975 2.0799 9.84855 -30.6619 9.84854 -5.14809 GPRESSAVG: 3863000 -3.96792 -1.99265 -30.93 -2.28649 1.9641 9.40352 -30.566 9.7119 -5.20403 TIMING: 3863000 CPU: 10591, 0.00257972/step Wall: 10591, 0.00257972/step, 0.814761 hours remaining, 209.835938 MB of memory in use. ENERGY: 3863000 605.5271 1788.0557 1723.7323 84.9839 -212300.7883 18212.1128 0.0000 0.0000 34634.4451 -155251.9313 300.3679 -189886.3764 -155157.9351 299.5790 -121.2828 -87.0988 561399.4739 -2.3721 -2.4026 PRESSURE: 3864000 -249.388 -13.2731 -42.5519 -13.2736 -318.262 92.5536 -42.5521 92.5532 -151.603 GPRESSURE: 3864000 -253.485 -95.1705 -44.6949 47.2271 -272.626 247.831 34.0301 23.7342 -114.576 PRESSAVG: 3864000 -42.8718 10.3742 9.01224 10.3743 19.9686 -7.89936 9.01227 -7.89938 27.0605 GPRESSAVG: 3864000 -43.1423 10.1628 8.94198 11.0249 20.444 -7.84039 9.20056 -7.6931 26.9093 TIMING: 3864000 CPU: 10593.6, 0.00258642/step Wall: 10593.6, 0.00258642/step, 0.816159 hours remaining, 209.835938 MB of memory in use. ENERGY: 3864000 634.3661 1802.8037 1703.7086 84.5451 -211464.6209 17866.0856 0.0000 0.0000 34637.7585 -154735.3534 300.3966 -189373.1119 -154638.6878 300.1887 -239.7508 -213.5620 563034.4527 1.3858 1.4037 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 ============== 10597.9 LDB: Largest compute 5786 load 0.023940 is 20.1% of average load 0.119008 LDB: Average compute 0.001341 is 1.1% of average load 0.119008 LDB: TIME 10597.9 LOAD: AVG 0.119008 MAX 0.172366 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.734 MB LDB: TIME 10597.9 LOAD: AVG 0.119008 MAX 0.172366 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: TIME 10597.9 LOAD: AVG 0.119008 MAX 0.172366 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.934 MB LDB: ============== END OF LOAD BALANCING =============== 10597.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10597.9 PRESSURE: 3865000 -95.2892 -2.4694 -61.6179 -2.46858 4.11816 -20.5982 -61.6172 -20.5992 -148.07 GPRESSURE: 3865000 -81.2725 97.7302 -45.6404 -96.7301 48.0713 -11.0659 -23.5776 -48.1418 -103.648 PRESSAVG: 3865000 -10.4739 4.2277 -2.88629 4.22769 -14.5844 -7.04395 -2.88629 -7.04395 19.7362 GPRESSAVG: 3865000 -10.3055 4.71966 -2.95615 3.9855 -15.0519 -6.97674 -2.85983 -7.10414 20.0982 TIMING: 3865000 CPU: 10596.2, 0.00259223/step Wall: 10596.2, 0.00259223/step, 0.817272 hours remaining, 208.933594 MB of memory in use. ENERGY: 3865000 572.3318 1754.5302 1724.8873 94.3766 -212182.5152 18186.5833 0.0000 0.0000 34445.6283 -155404.1778 298.7304 -189849.8061 -155310.2517 299.8317 -79.7472 -45.6163 563227.6367 -1.7740 -1.7531 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 29.3579 42.7593 70.6179 42.76 -3.13135 184.871 70.6182 184.874 139.827 GPRESSURE: 3866000 49.9305 25.1351 55.946 33.813 3.61147 183.69 61.9778 191.82 213.036 PRESSAVG: 3866000 -8.1909 25.8005 1.58951 25.8005 -3.86955 4.7281 1.5895 4.72813 -0.389825 GPRESSAVG: 3866000 -8.18952 25.4978 1.68835 25.1929 -3.86712 4.74618 1.00656 4.70016 -0.566714 TIMING: 3866000 CPU: 10598.9, 0.00269118/step Wall: 10598.9, 0.00269118/step, 0.847721 hours remaining, 209.136719 MB of memory in use. ENERGY: 3866000 607.4869 1812.8876 1721.2443 115.2211 -211969.5680 18234.1804 0.0000 0.0000 34326.5700 -155151.9778 297.6978 -189478.5477 -155059.8741 299.1605 55.3512 88.8595 560802.1533 -4.1501 -4.2078 PRESSURE: 3867000 -114.567 -67.0354 56.4652 -67.0352 5.8461 7.641 56.4644 7.63855 -119.686 GPRESSURE: 3867000 -119.831 -62.5998 -14.8759 -66.2225 53.2473 -46.1409 39.1257 65.5826 -67.591 PRESSAVG: 3867000 0.358774 -21.792 -18.5497 -21.792 26.9184 10.4651 -18.5497 10.4651 -18.6878 GPRESSAVG: 3867000 0.672645 -21.792 -18.5764 -21.241 26.8759 10.4301 -18.3014 10.4552 -18.5883 TIMING: 3867000 CPU: 10601.4, 0.00259142/step Wall: 10601.4, 0.00259142/step, 0.815577 hours remaining, 209.136719 MB of memory in use. ENERGY: 3867000 581.1387 1842.4170 1759.0074 102.1242 -212411.6514 18173.5752 0.0000 0.0000 34561.2340 -155392.1549 299.7329 -189953.3889 -155299.0060 300.2581 -76.1356 -44.7249 560973.1943 2.8631 2.9868 PRESSURE: 3868000 -6.98496 -202.336 -76.4961 -202.336 -9.14086 -28.0687 -76.4953 -28.0686 72.1849 GPRESSURE: 3868000 96.9705 -151.796 -74.0801 -242.637 -6.84197 -62.8636 -110.561 50.4804 64.4452 PRESSAVG: 3868000 -17.1644 -27.6755 -15.822 -27.6755 -18.5477 -4.8907 -15.822 -4.89069 47.59 GPRESSAVG: 3868000 -17.2902 -27.3445 -15.7554 -28.2034 -18.6549 -4.49219 -16.0393 -4.79837 47.5389 TIMING: 3868000 CPU: 10604, 0.00258868/step Wall: 10604, 0.00258868/step, 0.813996 hours remaining, 209.136719 MB of memory in use. ENERGY: 3868000 584.4276 1766.5252 1706.1474 90.7574 -212093.5056 18173.1613 0.0000 0.0000 34512.8898 -155259.5969 299.3137 -189772.4866 -155167.4073 299.6493 18.6864 51.5246 561988.5230 3.9593 3.8646 LDB: ============= START OF LOAD BALANCING ============== 10608.1 LDB: ============== END OF LOAD BALANCING =============== 10608.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10608.1 LDB: ============= START OF LOAD BALANCING ============== 10608.3 LDB: Largest compute 5786 load 0.024797 is 20.8% of average load 0.119033 LDB: Average compute 0.001340 is 1.1% of average load 0.119033 LDB: TIME 10608.3 LOAD: AVG 0.119033 MAX 0.173702 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 10608.3 LOAD: AVG 0.119033 MAX 0.173702 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: TIME 10608.3 LOAD: AVG 0.119033 MAX 0.173702 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.852 MB LDB: ============== END OF LOAD BALANCING =============== 10608.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10608.3 PRESSURE: 3869000 145.504 73.7631 -74.6199 73.7641 158.078 74.4151 -74.6195 74.4148 64.5939 GPRESSURE: 3869000 197.445 98.6918 -89.3918 65.5251 170.961 109.948 -11.309 48.2595 88.325 PRESSAVG: 3869000 -2.1318 2.56786 -4.99327 2.56788 -20.0054 28.125 -4.99327 28.1249 36.3291 GPRESSAVG: 3869000 -2.39346 2.19224 -4.88638 2.62403 -19.9833 27.892 -5.21863 28.031 36.6845 TIMING: 3869000 CPU: 10606.6, 0.00259648/step Wall: 10606.6, 0.00259648/step, 0.815728 hours remaining, 208.933594 MB of memory in use. ENERGY: 3869000 625.8452 1821.2114 1709.8564 111.9625 -212222.1122 18261.0058 0.0000 0.0000 34685.5003 -155006.7305 300.8106 -189692.2308 -154916.0397 300.0924 122.7254 152.2438 561136.7527 4.7306 4.7692 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: 3870000 169.039 204.802 -52.4021 204.801 -158.142 -25.3106 -52.4018 -25.3106 5.07548 GPRESSURE: 3870000 142.917 163.89 -40.8028 215.927 -129.676 -92.2802 -15.3042 28.8884 97.1321 PRESSAVG: 3870000 9.08704 -18.5994 -0.584563 -18.5994 -34.1263 9.81562 -0.584542 9.8156 22.7667 GPRESSAVG: 3870000 9.40368 -18.7692 -0.286016 -18.4872 -34.2435 9.86768 -0.390327 9.67638 22.3714 TIMING: 3870000 CPU: 10609.2, 0.00259988/step Wall: 10609.2, 0.00259988/step, 0.816072 hours remaining, 209.136719 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: 3870000 600.5975 1801.9370 1721.7825 101.8217 -212351.8872 18340.4121 0.0000 0.0000 34500.7306 -155284.6057 299.2082 -189785.3363 -155192.4718 299.8561 5.3244 36.7911 561680.8718 -0.7575 -0.8228 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3870000 PRESSURE: 3871000 -178.968 -152.47 91.9629 -152.471 -64.6179 1.48746 91.9621 1.48807 4.95984 GPRESSURE: 3871000 -116.302 -59.4714 53.6526 -162.499 6.97714 -79.3629 113.553 57.0669 -43.2919 PRESSAVG: 3871000 -0.979386 6.9154 -0.723803 6.91538 -22.6939 -9.42983 -0.723798 -9.42986 31.0369 GPRESSAVG: 3871000 -1.21718 7.07695 -0.988656 7.03183 -22.4251 -9.14941 -0.484048 -9.38795 30.9955 TIMING: 3871000 CPU: 10611.8, 0.00258088/step Wall: 10611.8, 0.00258088/step, 0.809392 hours remaining, 209.136719 MB of memory in use. ENERGY: 3871000 624.5286 1857.7947 1728.9032 98.3854 -212080.8425 17946.1726 0.0000 0.0000 34461.5618 -155363.4963 298.8685 -189825.0581 -155272.3676 299.3337 -79.5419 -50.8724 560737.4050 2.4545 2.4511 PRESSURE: 3872000 -22.4404 152.176 -163.097 152.175 -23.1313 -111.397 -163.097 -111.398 -174.596 GPRESSURE: 3872000 4.17688 159.03 -212.376 175.012 43.1339 -154.433 -82.4408 -7.57258 -156.449 PRESSAVG: 3872000 -21.2491 5.64566 33.361 5.64566 16.0159 35.9959 33.361 35.9959 -6.34505 GPRESSAVG: 3872000 -21.1097 5.41775 33.4597 5.48126 15.6815 35.6756 33.2057 36.2991 -6.13628 TIMING: 3872000 CPU: 10614.4, 0.00258824/step Wall: 10614.4, 0.00258824/step, 0.810983 hours remaining, 209.136719 MB of memory in use. ENERGY: 3872000 597.6402 1798.6044 1723.6586 92.4390 -212626.4631 18420.3656 0.0000 0.0000 34259.5451 -155734.2103 297.1165 -189993.7554 -155643.9829 298.2936 -73.3891 -36.3795 562600.6368 -3.8594 -3.8548 LDB: ============= START OF LOAD BALANCING ============== 10618.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10618.4 LDB: =============== DONE WITH MIGRATION ================ 10618.4 LDB: ============= START OF LOAD BALANCING ============== 10618.7 LDB: Largest compute 5785 load 0.022960 is 19.3% of average load 0.119112 LDB: Average compute 0.001339 is 1.1% of average load 0.119112 LDB: TIME 10618.7 LOAD: AVG 0.119112 MAX 0.173462 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.902 MB LDB: TIME 10618.7 LOAD: AVG 0.119112 MAX 0.173462 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: TIME 10618.7 LOAD: AVG 0.119112 MAX 0.173462 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: ============== END OF LOAD BALANCING =============== 10618.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10618.7 PRESSURE: 3873000 90.1127 113.422 -30.5552 113.423 75.9297 -227.246 -30.5563 -227.246 282.896 GPRESSURE: 3873000 134.185 210.373 14.8326 37.2497 126.001 -279.877 -51.329 -136.811 293.158 PRESSAVG: 3873000 4.82609 7.13121 -10.9671 7.13122 6.50947 -16.4393 -10.9671 -16.4393 -12.505 GPRESSAVG: 3873000 4.9671 7.05052 -10.6448 7.63413 6.42519 -16.3688 -10.6903 -16.3772 -12.4968 TIMING: 3873000 CPU: 10617, 0.0026048/step Wall: 10617, 0.0026048/step, 0.815446 hours remaining, 209.765625 MB of memory in use. ENERGY: 3873000 634.7171 1853.5254 1713.1419 104.1130 -212940.6394 18594.7020 0.0000 0.0000 34655.8667 -155384.5731 300.5536 -190040.4399 -155301.7197 298.4822 149.6463 184.4482 561713.4029 -0.3898 -0.3682 PRESSURE: 3874000 -44.0893 -37.6668 108.117 -37.6668 -134.404 158.16 108.116 158.16 -98.3703 GPRESSURE: 3874000 -66.5005 -9.17707 93.5388 -45.8501 -99.1649 211.442 146.279 167.914 -2.54527 PRESSAVG: 3874000 -25.0931 -9.54065 -8.61292 -9.54072 5.72972 -1.61716 -8.6129 -1.61711 11.1673 GPRESSAVG: 3874000 -25.0645 -9.38339 -8.70384 -10.0475 5.7215 -1.20259 -8.77314 -1.96496 10.9929 TIMING: 3874000 CPU: 10619.6, 0.00258709/step Wall: 10619.6, 0.00258709/step, 0.809185 hours remaining, 209.968750 MB of memory in use. ENERGY: 3874000 611.3121 1789.1801 1699.8757 112.6841 -212545.2935 18205.1017 0.0000 0.0000 34515.2913 -155611.8485 299.3345 -190127.1398 -155511.7091 299.1075 -92.2878 -56.0702 562266.5660 -2.7320 -2.7834 PRESSURE: 3875000 -94.2963 112.929 5.41495 112.931 -117.096 14.278 5.414 14.2776 68.6586 GPRESSURE: 3875000 -62.4064 117.11 14.0371 123 -85.059 26.3829 28.9278 56.1806 97.0597 PRESSAVG: 3875000 2.17715 -18.6347 3.56325 -18.6347 5.83571 -8.88299 3.56323 -8.88298 7.5879 GPRESSAVG: 3875000 2.05994 -18.0211 3.8768 -18.9806 5.78814 -8.48048 3.17753 -8.85163 7.51259 TIMING: 3875000 CPU: 10622.2, 0.0025872/step Wall: 10622.2, 0.0025872/step, 0.8085 hours remaining, 209.968750 MB of memory in use. ENERGY: 3875000 628.9242 1769.7815 1704.9205 114.2567 -212504.6216 18281.5971 0.0000 0.0000 34370.3962 -155634.7453 298.0779 -190005.1415 -155540.4148 298.3486 -47.5780 -16.8019 562298.2039 5.2003 5.1202 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 -14.7216 18.0694 54.6791 18.07 228.603 69.4909 54.6786 69.4917 142.949 GPRESSURE: 3876000 63.1795 39.2637 98.0175 36.8823 221.102 98.8285 75.185 24.0111 171.423 PRESSAVG: 3876000 -6.82725 -2.71523 37.9759 -2.71522 -9.19587 -2.21566 37.9759 -2.21575 23.9078 GPRESSAVG: 3876000 -6.93029 -3.08948 37.4528 -2.1755 -9.12713 -2.5438 38.4721 -1.89951 24.105 TIMING: 3876000 CPU: 10624.8, 0.00260103/step Wall: 10624.8, 0.00260103/step, 0.8121 hours remaining, 210.093750 MB of memory in use. ENERGY: 3876000 628.2179 1770.3736 1696.7488 90.4241 -213275.2182 18643.4039 0.0000 0.0000 34597.0828 -155848.9671 300.0438 -190446.0499 -155753.6694 298.4702 118.9433 151.9016 560552.2433 2.6282 2.6825 LDB: ============= START OF LOAD BALANCING ============== 10628.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10628.8 LDB: =============== DONE WITH MIGRATION ================ 10628.8 LDB: ============= START OF LOAD BALANCING ============== 10629.1 LDB: Largest compute 5786 load 0.024015 is 20.2% of average load 0.118979 LDB: Average compute 0.001339 is 1.1% of average load 0.118979 LDB: TIME 10629.1 LOAD: AVG 0.118979 MAX 0.173766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.973 MB LDB: TIME 10629.1 LOAD: AVG 0.118979 MAX 0.173766 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.973 MB LDB: TIME 10629.1 LOAD: AVG 0.118979 MAX 0.173766 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.973 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10629.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10629.1 PRESSURE: 3877000 172.973 -60.8476 -54.9256 -60.8471 286.189 -150.134 -54.9245 -150.133 -73.9801 GPRESSURE: 3877000 179.949 42.3837 -85.4883 -80.093 354.275 -78.8599 -66.6822 -145.94 -52.4128 PRESSAVG: 3877000 1.64378 30.3604 -3.51582 30.3604 33.6828 5.10096 -3.51582 5.10098 -13.8784 GPRESSAVG: 3877000 1.61464 30.5387 -3.38393 30.5413 33.7463 5.13575 -3.79237 5.05993 -13.9991 TIMING: 3877000 CPU: 10627.4, 0.00259453/step Wall: 10627.4, 0.00259453/step, 0.809348 hours remaining, 210.992188 MB of memory in use. ENERGY: 3877000 624.9136 1751.3401 1709.8927 92.5333 -212945.8892 18503.7658 0.0000 0.0000 34436.7910 -155826.6528 298.6537 -190263.4438 -155730.0500 297.9865 128.3940 160.6035 560516.4333 7.1494 7.1206 PRESSURE: 3878000 -127.029 -158.238 17.1887 -158.237 2.1471 82.1592 17.1878 82.1595 86.6888 GPRESSURE: 3878000 -23.2104 -230.162 6.80698 -218.958 -3.04258 87.3401 -90.7506 32.5424 88.9707 PRESSAVG: 3878000 4.47888 -20.0287 2.40024 -20.0288 28.3864 -0.123017 2.40024 -0.123024 -40.8478 GPRESSAVG: 3878000 4.6482 -20.2984 2.54448 -20.1431 28.1393 -0.138283 2.54594 -0.533904 -40.8155 TIMING: 3878000 CPU: 10630, 0.00258876/step Wall: 10630, 0.00258876/step, 0.80683 hours remaining, 211.191406 MB of memory in use. ENERGY: 3878000 600.0764 1801.2623 1731.4809 99.7267 -212643.6041 18201.5598 0.0000 0.0000 34536.0519 -155673.4462 299.5146 -190209.4981 -155573.4097 297.7860 -12.7311 20.9059 559741.4689 -2.6608 -2.6760 PRESSURE: 3879000 -108.736 15.4081 63.4618 15.4076 87.1522 52.7607 63.4627 52.7617 -28.6348 GPRESSURE: 3879000 -89.47 34.842 -55.9938 -7.18514 113.783 76.8892 122.735 -43.8299 11.7925 PRESSAVG: 3879000 31.8101 -15.6699 9.7635 -15.6699 -14.9641 35.9025 9.76355 35.9025 -2.93912 GPRESSAVG: 3879000 31.6505 -15.8896 9.63595 -15.4245 -14.8109 36.398 9.66112 35.8021 -3.09584 TIMING: 3879000 CPU: 10632.5, 0.00258683/step Wall: 10632.5, 0.00258683/step, 0.805509 hours remaining, 211.191406 MB of memory in use. ENERGY: 3879000 571.2072 1793.7724 1714.5176 107.3184 -212927.6938 18429.7320 0.0000 0.0000 34669.6136 -155641.5325 300.6729 -190311.1461 -155543.1727 298.2892 -16.7396 12.0351 561574.1258 4.6356 4.5813 WRITING VELOCITIES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3880000 WRITING COORDINATES TO RESTART FILE AT STEP 3880000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3880000 -35.2329 -66.8514 226.618 -66.8514 113.007 58.1806 226.618 58.1818 -208.744 GPRESSURE: 3880000 -41.0103 -113.965 269.375 -33.8553 133.874 11.4022 181.57 54.1888 -133.36 PRESSAVG: 3880000 7.08612 -30.0102 7.73437 -30.0102 -4.78033 22.5622 7.73437 22.5623 -7.51183 GPRESSAVG: 3880000 6.83925 -29.5403 7.75346 -30.2027 -4.6446 22.0726 7.36931 22.7381 -7.57402 TIMING: 3880000 CPU: 10635.2, 0.00265545/step Wall: 10635.2, 0.00265545/step, 0.826141 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: 3880000 606.7899 1784.6547 1717.1488 103.5045 -212279.0805 18276.9161 0.0000 0.0000 34612.0407 -155178.0259 300.1736 -189790.0666 -155083.8356 298.8769 -43.6565 -13.4989 563521.1451 -1.7353 -1.7931 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3880000 LDB: ============= START OF LOAD BALANCING ============== 10639.2 LDB: ============== END OF LOAD BALANCING =============== 10639.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10639.2 LDB: ============= START OF LOAD BALANCING ============== 10639.5 LDB: Largest compute 5786 load 0.023257 is 19.5% of average load 0.119092 LDB: Average compute 0.001344 is 1.1% of average load 0.119092 LDB: TIME 10639.5 LOAD: AVG 0.119092 MAX 0.16884 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.715 MB LDB: TIME 10639.5 LOAD: AVG 0.119092 MAX 0.16884 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: TIME 10639.5 LOAD: AVG 0.119092 MAX 0.16884 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.789 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10639.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10639.5 PRESSURE: 3881000 -150.239 47.9717 -0.874203 47.9712 -243.539 -45.109 -0.874827 -45.1104 -25.5294 GPRESSURE: 3881000 -80.6267 10.928 -35.8941 3.4343 -163.442 -21.4538 53.4993 -10.323 -73.2379 PRESSAVG: 3881000 -16.023 1.98993 -16.1681 1.98997 -3.84362 17.9453 -16.1681 17.9452 11.006 GPRESSAVG: 3881000 -15.8739 1.86017 -16.0088 1.86077 -3.98778 17.8427 -16.0773 18.2546 10.9198 TIMING: 3881000 CPU: 10637.8, 0.00259438/step Wall: 10637.8, 0.00259438/step, 0.806419 hours remaining, 209.703125 MB of memory in use. ENERGY: 3881000 607.6253 1785.0948 1697.6692 87.7271 -212045.0120 17972.9289 0.0000 0.0000 34424.1412 -155469.8257 298.5440 -189893.9668 -155379.4839 299.5933 -139.7694 -105.7687 561539.1929 -2.9536 -2.9806 PRESSURE: 3882000 7.62908 -59.843 163.024 -59.8434 -120.427 -235.584 163.025 -235.586 30.7394 GPRESSURE: 3882000 79.2307 -3.15941 167.8 9.25968 -120.432 -134.345 193.301 -262.521 64.2206 PRESSAVG: 3882000 15.9115 -36.5967 -20.9301 -36.5966 6.51963 -7.40379 -20.9301 -7.40375 -6.604 GPRESSAVG: 3882000 16.0384 -36.7983 -20.669 -36.0605 6.48972 -7.44078 -21.5674 -7.84813 -6.43354 TIMING: 3882000 CPU: 10640.4, 0.00258579/step Wall: 10640.4, 0.00258579/step, 0.803032 hours remaining, 209.906250 MB of memory in use. ENERGY: 3882000 629.4805 1815.3355 1721.3333 102.2371 -212424.5000 18208.8208 0.0000 0.0000 34325.0010 -155622.2917 297.6842 -189947.2927 -155527.3591 298.9183 -27.3529 7.6730 562147.2003 5.2757 5.3649 PRESSURE: 3883000 34.8801 -176.757 -179.519 -176.757 -260.078 -106.313 -179.521 -106.314 -67.3969 GPRESSURE: 3883000 51.8969 -230.81 -134.826 -116.895 -204.571 -79.6886 -145.818 -158.913 -37.1634 PRESSAVG: 3883000 12.9644 -44.135 24.6707 -44.1351 -9.8231 -14.3544 24.6708 -14.3544 0.00856295 GPRESSAVG: 3883000 12.9884 -43.7879 24.1828 -44.5563 -9.55825 -14.768 25.3184 -14.0046 -0.215411 TIMING: 3883000 CPU: 10643, 0.00258032/step Wall: 10643, 0.00258032/step, 0.800617 hours remaining, 209.906250 MB of memory in use. ENERGY: 3883000 608.6862 1811.9551 1738.1024 112.7675 -212138.1815 18288.7314 0.0000 0.0000 34554.0312 -155023.9077 299.6705 -189577.9389 -154930.4618 299.2924 -97.5316 -63.2791 562656.2413 1.0500 1.0716 PRESSURE: 3884000 233.529 63.4662 -16.8312 63.4653 172.23 -179.572 -16.8315 -179.572 9.5403 GPRESSURE: 3884000 286.515 11.6988 -9.81273 30.152 151.82 -267.878 41.0168 -187.113 86.8116 PRESSAVG: 3884000 -6.83506 8.05959 -4.77717 8.05957 -19.9702 8.30825 -4.77718 8.30823 22.302 GPRESSAVG: 3884000 -6.63273 7.80831 -4.40535 8.64215 -20.0209 8.10541 -4.71584 8.60404 22.4613 TIMING: 3884000 CPU: 10645.5, 0.00256851/step Wall: 10645.5, 0.00256851/step, 0.796237 hours remaining, 209.906250 MB of memory in use. ENERGY: 3884000 572.7323 1840.2141 1714.8044 103.3428 -212394.5474 18423.2652 0.0000 0.0000 34777.4272 -154962.7615 301.6079 -189740.1887 -154870.0235 300.1517 138.4333 175.0487 560256.2928 -1.5011 -1.3974 LDB: ============= START OF LOAD BALANCING ============== 10649.6 LDB: ============== END OF LOAD BALANCING =============== 10649.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10649.6 LDB: ============= START OF LOAD BALANCING ============== 10649.8 LDB: Largest compute 5786 load 0.022607 is 19.0% of average load 0.119070 LDB: Average compute 0.001345 is 1.1% of average load 0.119070 LDB: TIME 10649.8 LOAD: AVG 0.11907 MAX 0.168929 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.391 MB LDB: TIME 10649.8 LOAD: AVG 0.11907 MAX 0.168929 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.395 MB LDB: TIME 10649.8 LOAD: AVG 0.11907 MAX 0.168929 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10649.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10649.8 PRESSURE: 3885000 395.927 -245.036 65.1961 -245.035 -203.469 109.202 65.1978 109.201 34.3151 GPRESSURE: 3885000 393.056 -226.375 -16.4811 -131.237 -212.472 159.091 117.577 81.0145 148.167 PRESSAVG: 3885000 16.4205 -4.43296 -7.94352 -4.43298 19.5489 7.68564 -7.94355 7.68559 -38.3652 GPRESSAVG: 3885000 16.1926 -4.32739 -7.97196 -5.07053 19.2631 7.92633 -8.63487 7.47419 -37.9559 TIMING: 3885000 CPU: 10648.1, 0.00259069/step Wall: 10648.1, 0.00259069/step, 0.802396 hours remaining, 210.605469 MB of memory in use. ENERGY: 3885000 569.2415 1795.1737 1733.6563 100.0435 -212117.8244 18277.3027 0.0000 0.0000 34526.2617 -155116.1449 299.4296 -189642.4066 -155022.4927 299.9106 75.5911 109.5836 561087.9868 -0.7986 -0.8334 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3885000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3885000 WRITING COORDINATES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3885000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3886000 -139.806 46.7149 -95.4682 46.7145 100.388 5.29555 -95.4694 5.29552 11.8275 GPRESSURE: 3886000 -82.5126 41.6906 -107.227 60.5193 136.848 6.09339 -19.4919 104.845 23.2051 PRESSAVG: 3886000 -40.3808 2.02501 24.9827 2.02502 22.6721 -20.9223 24.9827 -20.9223 18.9772 GPRESSAVG: 3886000 -40.3017 2.33998 24.5661 2.19032 22.8677 -20.5391 25.9786 -21.3664 18.5842 TIMING: 3886000 CPU: 10650.7, 0.00259103/step Wall: 10650.7, 0.00259103/step, 0.801781 hours remaining, 210.730469 MB of memory in use. ENERGY: 3886000 607.8865 1785.8802 1736.7248 112.1061 -212076.7260 18273.5045 0.0000 0.0000 34525.5969 -155035.0269 299.4239 -189560.6239 -154939.3349 299.9464 -9.1969 25.8468 562485.4157 0.4228 0.3834 PRESSURE: 3887000 118.138 -120.363 -3.92095 -120.364 -46.3021 51.0173 -3.92123 51.0178 -434.172 GPRESSURE: 3887000 161.524 -22.9616 63.7081 -85.9739 -46.8212 31.1629 50.3733 43.1197 -375.941 PRESSAVG: 3887000 -9.15335 -18.7107 -14.7406 -18.7107 35.6084 19.6116 -14.7406 19.6116 -9.55321 GPRESSAVG: 3887000 -9.54931 -18.8448 -14.1472 -18.4804 35.5738 19.2391 -15.224 19.6966 -8.90923 TIMING: 3887000 CPU: 10653.3, 0.00257159/step Wall: 10653.3, 0.00257159/step, 0.79505 hours remaining, 210.730469 MB of memory in use. ENERGY: 3887000 589.0844 1816.6444 1731.8331 100.6368 -211904.6763 18098.2577 0.0000 0.0000 34367.5578 -155200.6621 298.0533 -189568.2199 -155111.4170 300.4270 -120.7789 -87.0792 564319.4783 5.6339 5.7051 PRESSURE: 3888000 72.5185 -51.9436 22.3212 -51.9422 150.177 -154.851 22.3216 -154.849 46.474 GPRESSURE: 3888000 88.0075 -29.0822 5.89589 -56.9049 214.08 -176.234 57.6141 -149.686 62.9144 PRESSAVG: 3888000 22.6657 -20.2422 -11.8194 -20.2422 -25.3456 -10.1488 -11.8194 -10.1488 -5.39873 GPRESSAVG: 3888000 22.7784 -20.2287 -12.0028 -20.625 -25.3383 -9.64859 -12.1322 -10.5622 -5.80548 TIMING: 3888000 CPU: 10655.9, 0.00257605/step Wall: 10655.9, 0.00257605/step, 0.795713 hours remaining, 210.730469 MB of memory in use. ENERGY: 3888000 579.5285 1760.2989 1729.0101 84.6611 -212507.1652 18448.0263 0.0000 0.0000 34417.4739 -155488.1664 298.4862 -189905.6403 -155395.9031 298.8193 89.7231 121.6674 560702.9516 -2.6929 -2.7884 LDB: ============= START OF LOAD BALANCING ============== 10659.9 LDB: ============== END OF LOAD BALANCING =============== 10659.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10659.9 LDB: ============= START OF LOAD BALANCING ============== 10660.2 LDB: Largest compute 5785 load 0.023118 is 19.4% of average load 0.119037 LDB: Average compute 0.001343 is 1.1% of average load 0.119037 LDB: TIME 10660.2 LOAD: AVG 0.119037 MAX 0.166532 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 10660.2 LOAD: AVG 0.119037 MAX 0.166532 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 10660.2 LOAD: AVG 0.119037 MAX 0.166532 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: ============== END OF LOAD BALANCING =============== 10660.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10660.2 PRESSURE: 3889000 -111.43 -3.84057 124.977 -3.84074 -187.026 124.261 124.979 124.261 -221.764 GPRESSURE: 3889000 -90.0406 -35.5635 94.3137 26.1381 -133.747 64.0279 67.724 123.997 -211.171 PRESSAVG: 3889000 25.0634 5.91439 -13.5194 5.91436 -36.022 36.8029 -13.5194 36.8029 4.18934 GPRESSAVG: 3889000 24.6662 6.04679 -13.585 5.85392 -35.9557 36.2225 -12.9942 37.5526 4.39335 TIMING: 3889000 CPU: 10658.5, 0.0025983/step Wall: 10658.5, 0.0025983/step, 0.801865 hours remaining, 208.679688 MB of memory in use. ENERGY: 3889000 614.4129 1817.0840 1737.9834 88.8172 -211976.0822 17918.6992 0.0000 0.0000 34335.4544 -155463.6310 297.7749 -189799.0854 -155369.2737 298.8790 -173.4068 -144.9863 562094.4089 -2.2564 -2.2987 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: 3890000 -144.137 -21.7707 -125.192 -21.7714 80.0778 -36.8564 -125.192 -36.8565 80.3058 GPRESSURE: 3890000 -113.575 36.0631 -138.747 -49.0085 137.119 -69.7776 -76.5197 -15.1093 83.3211 PRESSAVG: 3890000 -19.0953 -10.1878 18.0818 -10.1878 5.76304 -9.55257 18.0819 -9.55255 16.5419 GPRESSAVG: 3890000 -19.0601 -10.1556 18.1952 -10.4548 6.13786 -9.12862 18.2332 -9.73614 16.4841 TIMING: 3890000 CPU: 10661, 0.00259119/step Wall: 10661, 0.00259119/step, 0.79895 hours remaining, 208.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3890000 600.6640 1785.9929 1730.4448 98.7140 -212240.1746 18151.5470 0.0000 0.0000 34538.2139 -155334.5981 299.5333 -189872.8120 -155243.3370 299.0306 5.4154 35.6218 561294.0915 1.0699 1.1873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3890000 PRESSURE: 3891000 -12.2962 -21.3883 96.9071 -21.3883 -96.8718 -61.321 96.9077 -61.3213 -38.8169 GPRESSURE: 3891000 27.7184 -10.7201 115.195 -76.4915 -40.7576 -14.2417 99.3037 -114.435 -35.516 PRESSAVG: 3891000 4.47626 10.2499 5.72032 10.2499 13.5974 26.3773 5.72034 26.3773 -9.66486 GPRESSAVG: 3891000 4.47947 10.3716 5.50469 10.2043 13.4206 26.3025 5.66239 26.3742 -9.37273 TIMING: 3891000 CPU: 10663.6, 0.00255986/step Wall: 10663.6, 0.00255986/step, 0.78858 hours remaining, 208.679688 MB of memory in use. ENERGY: 3891000 627.6453 1794.3597 1714.6073 106.5515 -212043.2137 18073.2258 0.0000 0.0000 34814.3082 -154912.5158 301.9277 -189726.8241 -154818.6742 300.2688 -49.3283 -16.1851 560716.4618 2.8029 2.8424 PRESSURE: 3892000 360.165 -91.2721 -46.8099 -91.2716 57.7627 -85.061 -46.8106 -85.0624 270.649 GPRESSURE: 3892000 446.132 -63.0625 -52.828 -150.955 52.6576 -47.7048 -41.7638 -22.4938 305.87 PRESSAVG: 3892000 15.3925 -4.17953 7.72718 -4.1795 13.0828 -6.1626 7.72716 -6.16259 -30.5252 GPRESSAVG: 3892000 15.1892 -4.23103 7.7744 -4.18682 13.2358 -6.07057 7.41719 -6.40591 -30.3604 TIMING: 3892000 CPU: 10666.2, 0.00256268/step Wall: 10666.2, 0.00256268/step, 0.788737 hours remaining, 208.679688 MB of memory in use. ENERGY: 3892000 586.5549 1783.0617 1715.7815 107.9444 -212492.1278 18505.3238 0.0000 0.0000 34441.6036 -155351.8579 298.6954 -189793.4615 -155267.6547 299.8191 229.5257 268.2199 560233.4744 -0.6833 -0.6452 LDB: ============= START OF LOAD BALANCING ============== 10670.2 LDB: ============== END OF LOAD BALANCING =============== 10670.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10670.2 LDB: ============= START OF LOAD BALANCING ============== 10670.5 LDB: Largest compute 5785 load 0.022611 is 19.0% of average load 0.119081 LDB: Average compute 0.001346 is 1.1% of average load 0.119081 LDB: TIME 10670.5 LOAD: AVG 0.119081 MAX 0.16454 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 10670.5 LOAD: AVG 0.119081 MAX 0.16454 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 10670.5 LOAD: AVG 0.119081 MAX 0.16454 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10670.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10670.5 PRESSURE: 3893000 -252.675 41.1982 -181.351 41.1988 -329.999 -195.794 -181.351 -195.794 -355.91 GPRESSURE: 3893000 -212.009 54.1895 -127.643 59.7491 -330.157 -140.8 -156.643 -199.023 -310.817 PRESSAVG: 3893000 40.8522 5.01136 45.1216 5.01137 -28.5553 3.03219 45.1216 3.03222 -6.82987 GPRESSAVG: 3893000 40.7163 5.13857 45.4203 4.98076 -28.2892 2.90415 45.1526 3.30563 -6.62496 TIMING: 3893000 CPU: 10668.8, 0.00259026/step Wall: 10668.8, 0.00259026/step, 0.796506 hours remaining, 209.828125 MB of memory in use. ENERGY: 3893000 608.7110 1818.6209 1712.0886 96.4831 -211848.6739 17760.6539 0.0000 0.0000 34472.8444 -155379.2721 298.9664 -189852.1165 -155283.8797 299.2311 -312.8613 -284.3276 562121.1297 1.8223 1.9341 PRESSURE: 3894000 82.3129 181.481 38.5175 181.481 323.834 -72.9407 38.5179 -72.942 -182.923 GPRESSURE: 3894000 151.705 115.1 84.3504 234.611 340.573 -70.4141 -49.8478 -45.2489 -185.348 PRESSAVG: 3894000 19.5211 9.25443 -17.4997 9.25442 -22.4521 16.0774 -17.4997 16.0773 8.92578 GPRESSAVG: 3894000 20.0012 8.6639 -17.5477 9.62128 -22.6484 15.9955 -17.5314 16.232 8.87527 TIMING: 3894000 CPU: 10671.3, 0.00256658/step Wall: 10671.3, 0.00256658/step, 0.78851 hours remaining, 210.027344 MB of memory in use. ENERGY: 3894000 577.7181 1803.9692 1744.8445 97.0659 -212072.7780 18312.6300 0.0000 0.0000 34262.9033 -155273.6470 297.1457 -189536.5503 -155183.4774 299.2640 74.4081 102.3103 560227.2518 1.9983 2.0760 PRESSURE: 3895000 140.837 -94.6202 99.7092 -94.6195 -57.3296 62.2001 99.7085 62.1993 -5.81789 GPRESSURE: 3895000 150.586 -86.82 -21.3936 -98.1509 -24.8317 -4.93863 112.81 29.3279 39.8954 PRESSAVG: 3895000 -0.170821 15.9157 3.74894 15.9157 24.848 -40.1909 3.74892 -40.1909 -19.0845 GPRESSAVG: 3895000 -0.0574752 16.075 3.73035 15.764 24.6547 -40.2356 3.81565 -40.2845 -19.157 TIMING: 3895000 CPU: 10673.9, 0.00258041/step Wall: 10673.9, 0.00258041/step, 0.792043 hours remaining, 210.027344 MB of memory in use. ENERGY: 3895000 586.0497 1761.0815 1694.5901 108.2179 -212381.5534 18134.2509 0.0000 0.0000 34840.1903 -155257.1729 302.1522 -190097.3632 -155153.5489 300.2052 25.8964 55.2164 559483.9734 1.8642 1.8134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3895000 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: 3896000 -143.825 77.0674 -76.3705 77.0658 -148.346 183.742 -76.371 183.742 -136.857 GPRESSURE: 3896000 -103.764 77.1771 -82.9128 83.4192 -106.895 228.639 -15.6312 212.239 -118.52 PRESSAVG: 3896000 8.41705 17.6011 -23.2246 17.6011 12.5012 14.2342 -23.2246 14.2342 -13.8055 GPRESSAVG: 3896000 8.12372 17.9448 -22.9633 17.4289 12.9307 14.1897 -23.1923 14.5136 -13.7997 TIMING: 3896000 CPU: 10676.7, 0.00276978/step Wall: 10676.7, 0.00276978/step, 0.849399 hours remaining, 210.027344 MB of memory in use. ENERGY: 3896000 631.6158 1791.6596 1726.1603 113.4494 -212645.4653 18200.4638 0.0000 0.0000 34561.3810 -155620.7353 299.7342 -190182.1163 -155527.6401 299.2294 -143.0096 -109.7264 561769.2280 2.3709 2.4182 LDB: ============= START OF LOAD BALANCING ============== 10680.7 LDB: ============== END OF LOAD BALANCING =============== 10680.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10680.7 LDB: ============= START OF LOAD BALANCING ============== 10681 LDB: Largest compute 5785 load 0.022710 is 19.1% of average load 0.119080 LDB: Average compute 0.001332 is 1.1% of average load 0.119080 LDB: TIME 10681 LOAD: AVG 0.11908 MAX 0.166237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.273 MB LDB: TIME 10681 LOAD: AVG 0.11908 MAX 0.166238 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: TIME 10681 LOAD: AVG 0.11908 MAX 0.166238 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.453 MB LDB: Reverting to original mapping 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: 3897000 21.5698 53.3982 24.8822 53.3983 -93.7098 -6.1953 24.8819 -6.19465 -120.691 GPRESSURE: 3897000 11.9635 42.6066 -14.285 -1.27232 -44.4753 100.115 33.235 -55.9531 -56.9583 PRESSAVG: 3897000 -28.2535 41.0326 -4.72098 41.0327 9.71673 4.0935 -4.72098 4.09351 10.2424 GPRESSAVG: 3897000 -28.139 41.1989 -4.62956 41.3449 9.82278 4.02666 -4.67388 4.18489 9.99894 TIMING: 3897000 CPU: 10679.3, 0.00257926/step Wall: 10679.3, 0.00257926/step, 0.790258 hours remaining, 207.066406 MB of memory in use. ENERGY: 3897000 625.9972 1744.5626 1757.3872 108.2855 -212140.7213 18295.3728 0.0000 0.0000 34251.3305 -155357.7855 297.0453 -189609.1159 -155266.2687 299.1297 -64.2769 -29.8233 561708.5798 -2.7648 -2.7724 PRESSURE: 3898000 51.6048 -28.4 53.1203 -28.4005 -259.36 138.745 53.1192 138.745 -63.1406 GPRESSURE: 3898000 91.6175 -21.8624 38.1891 -74.8876 -208.971 157.062 91.8259 85.0613 -31.6171 PRESSAVG: 3898000 20.8862 -4.22659 25.9201 -4.22657 -31.2394 -6.51179 25.9201 -6.51178 11.9569 GPRESSAVG: 3898000 21.316 -4.48299 26.0356 -3.93564 -31.4331 -5.92425 25.7338 -7.01692 12.1336 TIMING: 3898000 CPU: 10681.8, 0.00257521/step Wall: 10681.8, 0.00257521/step, 0.7883 hours remaining, 207.066406 MB of memory in use. ENERGY: 3898000 573.9579 1783.3834 1723.4667 105.1677 -212141.0213 17976.6070 0.0000 0.0000 34414.7926 -155563.6460 298.4629 -189978.4385 -155468.3979 298.7305 -90.2985 -49.6567 562486.1498 0.5346 0.6722 PRESSURE: 3899000 -28.5168 76.9644 -164.382 76.9648 21.3729 -22.0459 -164.382 -22.0452 -153.304 GPRESSURE: 3899000 14.0161 32.4736 -174.516 74.9114 -14.5919 -109.884 -102.013 83.2306 -79.582 PRESSAVG: 3899000 19.811 8.86998 -14.1783 8.87003 -25.7703 21.2046 -14.1783 21.2046 22.3725 GPRESSAVG: 3899000 19.6001 8.99442 -13.6883 8.36145 -25.8479 20.8859 -14.1841 21.5704 22.483 TIMING: 3899000 CPU: 10684.4, 0.00257833/step Wall: 10684.4, 0.00257833/step, 0.788538 hours remaining, 207.066406 MB of memory in use. ENERGY: 3899000 631.0139 1849.3430 1723.2375 99.6856 -212706.5890 18293.5182 0.0000 0.0000 34510.8422 -155598.9486 299.2959 -190109.7908 -155506.0067 298.2949 -53.4828 -26.7192 560641.8465 5.4711 5.4117 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3900000 WRITING COORDINATES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3900000 -53.2629 54.1599 -28.2208 54.1593 -18.7234 17.1822 -28.2214 17.1814 -73.8987 GPRESSURE: 3900000 21.0207 100.15 -109.506 3.1597 -13.7183 20.7259 3.36717 39.7405 -60.3844 PRESSAVG: 3900000 11.5908 9.87139 5.60456 9.87143 5.4078 11.9431 5.60456 11.9431 3.06589 GPRESSAVG: 3900000 11.4531 9.99412 5.61065 9.97322 5.44994 11.5971 5.04493 12.045 3.00223 TIMING: 3900000 CPU: 10687, 0.00259422/step Wall: 10687, 0.00259422/step, 0.792677 hours remaining, 207.066406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3900000 614.7083 1749.6718 1738.1955 108.2547 -212070.6060 18013.0774 0.0000 0.0000 34556.9327 -155289.7657 299.6956 -189846.6984 -155199.1440 298.9162 -48.6283 -17.6940 560002.9444 6.6882 6.6351 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3900000 WRITING VELOCITIES TO RESTART FILE AT STEP 3900000 FINISHED WRITING RESTART VELOCITIES 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 5832 load 0.022762 is 19.1% of average load 0.119047 LDB: Average compute 0.001345 is 1.1% of average load 0.119047 LDB: TIME 10691.3 LOAD: AVG 0.119047 MAX 0.166654 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.379 MB LDB: TIME 10691.3 LOAD: AVG 0.119047 MAX 0.166654 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: TIME 10691.3 LOAD: AVG 0.119047 MAX 0.166654 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: Reverting to original mapping 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: 3901000 -75.7903 -34.8665 62.7076 -34.8656 -44.9104 51.1663 62.7077 51.1644 49.9749 GPRESSURE: 3901000 -57.2183 -50.3395 103.411 -28.0281 70.0513 1.55026 26.1502 94.4777 17.6174 PRESSAVG: 3901000 -11.1956 -17.4961 4.62775 -17.4961 -1.93013 -3.01118 4.62776 -3.01119 10.0322 GPRESSAVG: 3901000 -10.9662 -17.7729 4.23075 -17.1593 -1.88192 -3.02602 5.37226 -2.9142 9.90493 TIMING: 3901000 CPU: 10689.6, 0.00260058/step Wall: 10689.6, 0.00260058/step, 0.7939 hours remaining, 210.722656 MB of memory in use. ENERGY: 3901000 589.0874 1790.5175 1703.2845 94.2451 -212193.1192 18276.4250 0.0000 0.0000 34261.3714 -155478.1883 297.1324 -189739.5597 -155390.1527 298.9829 -23.5753 10.1501 561076.7038 -1.0312 -0.9811 PRESSURE: 3902000 59.3714 33.4592 -19.8786 33.4584 27.8316 -43.3177 -19.8782 -43.3171 28.625 GPRESSURE: 3902000 155.129 103.092 -36.424 47.5923 -15.0285 -114.181 -54.7897 50.8361 73.5764 PRESSAVG: 3902000 19.8953 -19.642 15.0171 -19.642 24.5244 -18.6815 15.0171 -18.6815 -41.2531 GPRESSAVG: 3902000 19.8384 -19.5069 15.4172 -19.8478 24.3943 -18.4847 14.7771 -18.8064 -40.8422 TIMING: 3902000 CPU: 10692.2, 0.00258506/step Wall: 10692.2, 0.00258506/step, 0.788442 hours remaining, 210.789062 MB of memory in use. ENERGY: 3902000 572.4422 1805.1609 1756.7167 99.3414 -212338.2958 18193.1549 0.0000 0.0000 34524.1396 -155387.3401 299.4112 -189911.4797 -155295.2558 298.8640 38.6094 71.2255 559945.1076 1.0556 1.1302 PRESSURE: 3903000 57.6778 -62.2566 41.1241 -62.2572 -17.495 -86.876 41.1242 -86.876 -132.372 GPRESSURE: 3903000 26.2886 -58.6706 49.2707 -88.5264 14.0714 -124.712 226.339 -52.476 -33.387 PRESSAVG: 3903000 -25.7504 -9.28373 15.5048 -9.2837 -2.35279 28.8088 15.5047 28.8088 16.887 GPRESSAVG: 3903000 -25.6579 -9.60836 15.3685 -9.24599 -2.2598 29.1719 15.8459 28.6579 16.9109 TIMING: 3903000 CPU: 10694.8, 0.00257726/step Wall: 10694.8, 0.00257726/step, 0.785347 hours remaining, 210.789062 MB of memory in use. ENERGY: 3903000 618.2097 1789.4463 1745.6589 102.0188 -212365.5939 18240.3685 0.0000 0.0000 34442.8390 -155427.0527 298.7062 -189869.8918 -155341.0936 299.4990 -30.7297 2.3243 560573.5429 -3.7387 -3.6689 PRESSURE: 3904000 -355.638 52.4137 76.6383 52.4147 -190.536 -64.4346 76.6379 -64.4338 -305.283 GPRESSURE: 3904000 -303.838 -41.2014 87.027 79.994 -153.957 -33.611 43.0129 -96.2109 -303.115 PRESSAVG: 3904000 22.0418 -2.99212 -17.0448 -2.99209 -16.5286 18.8594 -17.0448 18.8594 -5.67026 GPRESSAVG: 3904000 22.2461 -2.72319 -16.3594 -3.10855 -16.26 19.1746 -17.5879 18.794 -5.58567 TIMING: 3904000 CPU: 10697.4, 0.00259039/step Wall: 10697.4, 0.00259039/step, 0.788629 hours remaining, 210.789062 MB of memory in use. ENERGY: 3904000 613.9653 1740.9683 1749.9047 106.6238 -212004.4662 18050.5331 0.0000 0.0000 34616.8555 -155125.6156 300.2153 -189742.4710 -155031.9227 299.2313 -283.8189 -253.6366 563738.7804 -0.0523 0.1335 LDB: ============= START OF LOAD BALANCING ============== 10701.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10701.4 LDB: =============== DONE WITH MIGRATION ================ 10701.4 LDB: ============= START OF LOAD BALANCING ============== 10701.6 LDB: Largest compute 5832 load 0.022612 is 19.0% of average load 0.119089 LDB: Average compute 0.001349 is 1.1% of average load 0.119089 LDB: TIME 10701.7 LOAD: AVG 0.119089 MAX 0.166068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.453 MB LDB: TIME 10701.7 LOAD: AVG 0.119089 MAX 0.166068 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.457 MB LDB: TIME 10701.7 LOAD: AVG 0.119089 MAX 0.166068 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.457 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: 3905000 -118.72 -26.2464 -49.2621 -26.2464 253.899 171.169 -49.2602 171.168 52.2071 GPRESSURE: 3905000 -59.8286 -4.41499 13.5663 -36.3167 211.891 225.623 -60.9549 100.461 136.604 PRESSAVG: 3905000 -24.7938 -11.5068 -5.86679 -11.5068 16.3468 33.9637 -5.86679 33.9638 -2.79196 GPRESSAVG: 3905000 -24.7258 -11.6899 -6.25917 -11.2114 16.3173 33.59 -5.51331 34.0351 -2.54558 TIMING: 3905000 CPU: 10700, 0.00259666/step Wall: 10700, 0.00259666/step, 0.789816 hours remaining, 208.929688 MB of memory in use. ENERGY: 3905000 596.3417 1750.1596 1723.5323 102.8701 -212169.7193 18359.8344 0.0000 0.0000 34483.9657 -155153.0155 299.0628 -189636.9812 -155067.7945 299.7305 62.4620 96.2222 561844.3163 -3.7463 -3.6513 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 4.12367 -23.5904 -120.262 -23.5909 11.5948 -55.141 -120.263 -55.1404 -58.9657 GPRESSURE: 3906000 70.0566 -12.8016 -167.544 34.2724 27.3093 -52.6859 -127.156 42.8022 -47.2118 PRESSAVG: 3906000 5.86385 -12.6617 6.13099 -12.6616 -1.86276 -5.01416 6.13103 -5.01419 -15.2426 GPRESSAVG: 3906000 5.7493 -12.8509 6.26628 -12.7913 -1.95038 -4.66894 6.16977 -5.08231 -15.1535 TIMING: 3906000 CPU: 10702.5, 0.00259108/step Wall: 10702.5, 0.00259108/step, 0.7874 hours remaining, 209.121094 MB of memory in use. ENERGY: 3906000 611.2839 1800.1957 1746.0593 110.1341 -212317.4266 18290.5216 0.0000 0.0000 34337.6028 -155421.6292 297.7935 -189759.2320 -155327.5139 299.3147 -14.4157 16.7181 561807.7783 -3.7472 -3.7849 PRESSURE: 3907000 -263.435 -57.5252 101.778 -57.5258 -179.081 -146.828 101.779 -146.828 -186.519 GPRESSURE: 3907000 -230.353 -126.185 125.22 -12.3394 -136.361 -116.953 103.3 -127.422 -165.879 PRESSAVG: 3907000 14.2905 18.4236 26.9053 18.4237 -16.0702 5.04717 26.9053 5.04724 -7.09591 GPRESSAVG: 3907000 14.2107 18.2021 27.1428 18.5884 -15.8351 4.98484 27.02 4.80176 -7.27863 TIMING: 3907000 CPU: 10705.1, 0.00256957/step Wall: 10705.1, 0.00256957/step, 0.780149 hours remaining, 209.121094 MB of memory in use. ENERGY: 3907000 618.9276 1771.9365 1732.3154 105.8650 -212012.7529 17817.7351 0.0000 0.0000 34560.8872 -155405.0862 299.7299 -189965.9734 -155316.9038 298.8624 -209.6785 -177.5314 560379.8188 -2.9585 -2.9677 PRESSURE: 3908000 261.564 -28.525 -75.906 -28.5253 2.55905 -86.7704 -75.9061 -86.7709 59.0763 GPRESSURE: 3908000 265.11 -77.1624 5.98916 76.2226 44.8048 -74.9477 6.30471 -136.789 120.361 PRESSAVG: 3908000 27.5864 32.7919 17.9193 32.7919 -13.8723 -10.7121 17.9193 -10.7121 -1.3116 GPRESSAVG: 3908000 27.4067 33.0277 17.4915 32.4998 -13.7994 -10.6864 17.6508 -10.9476 -1.26957 TIMING: 3908000 CPU: 10707.7, 0.00258028/step Wall: 10707.7, 0.00258029/step, 0.782686 hours remaining, 209.121094 MB of memory in use. ENERGY: 3908000 619.9800 1777.9023 1704.6392 102.2300 -212984.7631 18611.7796 0.0000 0.0000 34554.3925 -155613.8396 299.6736 -190168.2321 -155513.3761 299.0293 107.7331 143.4252 560906.5763 4.1342 4.1126 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 5785 load 0.022652 is 19.0% of average load 0.119091 LDB: Average compute 0.001339 is 1.1% of average load 0.119091 LDB: TIME 10712 LOAD: AVG 0.119091 MAX 0.167311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 10712 LOAD: AVG 0.119091 MAX 0.167311 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: TIME 10712 LOAD: AVG 0.119091 MAX 0.167311 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.902 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 PRESSURE: 3909000 79.0246 -47.3715 27.8866 -47.3731 153.002 65.202 27.8866 65.2017 -40.8349 GPRESSURE: 3909000 98.955 -133.993 9.10913 -16.0542 214.517 2.06935 19.1371 97.2584 -22.7723 PRESSAVG: 3909000 36.7496 15.4868 -20.8436 15.4868 -5.8146 3.76475 -20.8436 3.76472 -33.469 GPRESSAVG: 3909000 36.7639 15.5744 -21.255 15.4132 -6.08902 3.7394 -20.8283 3.81326 -33.1784 TIMING: 3909000 CPU: 10710.3, 0.00258636/step Wall: 10710.3, 0.00258636/step, 0.78381 hours remaining, 209.000000 MB of memory in use. ENERGY: 3909000 601.0190 1809.4958 1746.9737 111.0536 -212519.8196 18306.7706 0.0000 0.0000 34610.6852 -155333.8217 300.1618 -189944.5069 -155243.7278 298.4215 63.7305 96.8998 560316.8581 -0.8447 -0.8345 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 -73.3905 -75.8888 -198.564 -75.8888 -136.121 15.9421 -198.563 15.9439 235.408 GPRESSURE: 3910000 -20.7753 -39.964 -152.192 -90.4515 -96.2808 67.2128 -181.35 -23.7775 246.577 PRESSAVG: 3910000 18.4181 -2.80748 -0.735371 -2.8075 15.326 9.15015 -0.735395 9.15014 -24.9156 GPRESSAVG: 3910000 18.3547 -3.26865 -0.44428 -2.35365 15.5184 9.31715 -0.6214 9.21077 -25.0009 TIMING: 3910000 CPU: 10713.1, 0.00277151/step Wall: 10713.1, 0.00277151/step, 0.83915 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: 3910000 613.5545 1799.1816 1739.2372 89.3898 -212480.6851 18347.7809 0.0000 0.0000 34589.5386 -155302.0026 299.9784 -189891.5411 -155211.8256 299.3726 8.6321 43.1736 561787.0976 2.9428 2.9574 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3910000 PRESSURE: 3911000 -54.8027 231.981 -68.75 231.981 -183.916 -23.4955 -68.7506 -23.4966 68.6974 GPRESSURE: 3911000 -42.8027 144.744 -69.6208 242.684 -134.345 -18.4227 51.2966 -57.4174 105.167 PRESSAVG: 3911000 -16.9819 19.0168 -51.6925 19.0168 6.50041 6.9215 -51.6925 6.92148 -3.67769 GPRESSAVG: 3911000 -16.9481 19.488 -51.4171 18.8514 6.33511 7.15811 -51.9931 7.09401 -3.70867 TIMING: 3911000 CPU: 10715.6, 0.00258999/step Wall: 10715.6, 0.00258999/step, 0.783473 hours remaining, 209.203125 MB of memory in use. ENERGY: 3911000 594.9985 1851.0507 1742.7206 110.9581 -212503.1504 18255.4645 0.0000 0.0000 34738.1456 -155209.8124 301.2672 -189947.9580 -155113.9544 299.4839 -56.6738 -23.9933 562033.4265 -4.7197 -4.7739 PRESSURE: 3912000 223.648 -25.1883 42.7655 -25.1887 61.7795 100.012 42.7649 100.011 155.176 GPRESSURE: 3912000 236.222 -71.7335 36.912 -56.8876 110.056 87.6542 118.811 78.6264 196.277 PRESSAVG: 3912000 -9.92221 -18.678 11.3349 -18.678 8.60069 14.1668 11.3349 14.1668 1.06679 GPRESSAVG: 3912000 -10.0629 -19.0767 11.0932 -18.5501 8.75199 13.4673 11.1044 14.4432 1.07166 TIMING: 3912000 CPU: 10718.2, 0.00258269/step Wall: 10718.2, 0.00258269/step, 0.780547 hours remaining, 209.203125 MB of memory in use. ENERGY: 3912000 589.9343 1802.6630 1712.8896 96.3485 -212323.6945 18376.3650 0.0000 0.0000 34389.6927 -155355.8014 298.2452 -189745.4940 -155264.7381 299.4139 146.8678 180.8515 561271.9377 -0.0849 -0.0798 LDB: ============= START OF LOAD BALANCING ============== 10722.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10722.3 LDB: =============== DONE WITH MIGRATION ================ 10722.3 LDB: ============= START OF LOAD BALANCING ============== 10722.5 LDB: Largest compute 5785 load 0.022193 is 18.6% of average load 0.119019 LDB: Average compute 0.001343 is 1.1% of average load 0.119019 LDB: TIME 10722.5 LOAD: AVG 0.119019 MAX 0.170057 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 10722.5 LOAD: AVG 0.119019 MAX 0.170057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 10722.5 LOAD: AVG 0.119019 MAX 0.170057 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10722.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10722.5 PRESSURE: 3913000 1.10542 -61.7603 7.97704 -61.7602 187.275 -155.564 7.97676 -155.564 80.8479 GPRESSURE: 3913000 35.9418 -117.6 21.4914 -19.0646 190.528 -184.633 11.3917 -117.904 145.854 PRESSAVG: 3913000 5.54964 2.53204 -11.5947 2.53206 6.66809 -8.3933 -11.5947 -8.39332 -14.1815 GPRESSAVG: 3913000 5.58295 2.7017 -11.262 2.34963 6.26112 -8.16424 -11.5813 -8.61067 -13.9524 TIMING: 3913000 CPU: 10720.8, 0.00260332/step Wall: 10720.8, 0.00260332/step, 0.786058 hours remaining, 209.906250 MB of memory in use. ENERGY: 3913000 603.5513 1787.9163 1730.1708 105.1130 -212603.8363 18322.9809 0.0000 0.0000 34633.4155 -155420.6884 300.3589 -190054.1039 -155322.1551 299.2984 89.7427 124.1081 558584.0268 -0.6546 -0.7028 PRESSURE: 3914000 150.17 0.26636 -4.71365 0.267045 196.979 -42.7405 -4.71519 -42.7415 115.082 GPRESSURE: 3914000 148.707 14.4642 36.2383 35.7052 286.546 -103.732 -37.8485 -63.4829 124.459 PRESSAVG: 3914000 26.2617 -32.696 -12.9717 -32.696 25.0004 -3.93665 -12.9718 -3.93664 -33.6243 GPRESSAVG: 3914000 26.0509 -32.6227 -13.1207 -32.8603 25.0789 -3.94227 -13.0061 -3.7076 -33.2843 TIMING: 3914000 CPU: 10723.4, 0.00257561/step Wall: 10723.4, 0.00257561/step, 0.776975 hours remaining, 209.976562 MB of memory in use. ENERGY: 3914000 608.5493 1771.4078 1738.2218 96.3705 -212644.7842 18543.4540 0.0000 0.0000 34429.7080 -155457.0729 298.5923 -189886.7809 -155364.0693 299.0089 154.0771 186.5705 559775.6485 5.8793 5.9485 WRITING VELOCITIES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3915000 WRITING COORDINATES TO RESTART FILE AT STEP 3915000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3915000 -114.933 75.6318 -2.82717 75.6305 29.6491 -47.5772 -2.82566 -47.5768 -122.964 GPRESSURE: 3915000 -71.0632 94.9151 -52.7696 48.5888 53.1244 -105.984 37.0204 -35.3918 -94.4892 PRESSAVG: 3915000 4.95518 -2.73393 7.5004 -2.73391 0.176255 1.57505 7.50043 1.57509 9.40132 GPRESSAVG: 3915000 5.16629 -2.91955 7.20002 -2.90299 0.143415 1.63115 7.73394 1.36488 9.22313 TIMING: 3915000 CPU: 10726, 0.00259822/step Wall: 10726, 0.00259822/step, 0.783076 hours remaining, 210.101562 MB of memory in use. ENERGY: 3915000 620.8834 1763.7931 1696.5309 106.4633 -212527.2534 18467.5992 0.0000 0.0000 34389.5159 -155482.4676 298.2437 -189871.9835 -155388.0305 299.0865 -69.4159 -37.4760 563103.1727 4.8442 4.8443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3915000 PRESSURE: 3916000 -49.1277 69.1682 -213.012 69.1671 147.376 -141.23 -213.012 -141.231 -78.4641 GPRESSURE: 3916000 45.7918 54.0719 -227.202 150.209 150.582 -90.1175 -181.573 -121.25 -79.4757 PRESSAVG: 3916000 -5.65898 -10.8105 -17.487 -10.8105 -12.1833 10.8297 -17.487 10.8298 26.1402 GPRESSAVG: 3916000 -5.7757 -10.6536 -17.9505 -10.9342 -12.1266 10.766 -16.9996 10.8814 26.1479 TIMING: 3916000 CPU: 10728.6, 0.0025767/step Wall: 10728.6, 0.0025767/step, 0.775872 hours remaining, 210.101562 MB of memory in use. ENERGY: 3916000 658.3631 1809.2743 1728.8180 100.3937 -212228.1154 18323.3381 0.0000 0.0000 34730.2205 -154877.7076 301.1985 -189607.9282 -154794.1831 299.7870 6.5946 38.9661 564054.7041 2.7660 2.7485 LDB: ============= START OF LOAD BALANCING ============== 10732.6 LDB: ============== END OF LOAD BALANCING =============== 10732.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10732.6 LDB: ============= START OF LOAD BALANCING ============== 10732.9 LDB: Largest compute 5785 load 0.021039 is 17.7% of average load 0.119098 LDB: Average compute 0.001343 is 1.1% of average load 0.119098 LDB: TIME 10732.9 LOAD: AVG 0.119098 MAX 0.166157 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 10732.9 LOAD: AVG 0.119098 MAX 0.166157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 10732.9 LOAD: AVG 0.119098 MAX 0.166157 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10732.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10732.9 PRESSURE: 3917000 -112.779 89.5861 107.59 89.5869 24.6692 69.342 107.59 69.3411 -38.5638 GPRESSURE: 3917000 -120.878 19.3222 211.54 144.082 74.2979 69.6682 10.3766 90.4874 24.3615 PRESSAVG: 3917000 42.7142 -6.62915 17.8034 -6.62917 -5.56106 -14.5949 17.8034 -14.595 -40.876 GPRESSAVG: 3917000 42.4355 -6.95482 18.4567 -6.149 -5.419 -14.1798 17.2937 -14.4903 -41.0146 TIMING: 3917000 CPU: 10731.2, 0.00257858/step Wall: 10731.2, 0.00257858/step, 0.775722 hours remaining, 209.191406 MB of memory in use. ENERGY: 3917000 594.5353 1780.6784 1706.3364 118.4093 -212105.8285 18248.8212 0.0000 0.0000 34766.6951 -154890.3529 301.5148 -189657.0480 -154793.8194 300.8158 -42.2244 -7.4061 561755.9668 -1.2410 -1.3327 PRESSURE: 3918000 -193.877 72.6765 -198.145 72.6762 23.8253 -35.8286 -198.145 -35.8287 77.121 GPRESSURE: 3918000 -156.403 42.9997 -180.928 92.4217 65.7109 -101.394 -137.327 11.8683 101.301 PRESSAVG: 3918000 -4.07482 26.6899 -12.3817 26.6899 35.1125 38.699 -12.3817 38.699 -14.32 GPRESSAVG: 3918000 -4.13148 26.8718 -13.1052 26.7904 35.1529 38.0433 -12.4016 38.6279 -14.1949 TIMING: 3918000 CPU: 10733.7, 0.00256989/step Wall: 10733.7, 0.00256989/step, 0.772396 hours remaining, 209.191406 MB of memory in use. ENERGY: 3918000 596.2644 1788.3831 1701.8197 94.2738 -212119.6811 18268.7154 0.0000 0.0000 34749.1761 -154921.0486 301.3629 -189670.2247 -154829.6814 300.8050 -30.9769 3.5366 564637.9269 5.5726 5.6088 PRESSURE: 3919000 185.976 -5.00483 -33.2867 -5.00585 53.7986 117.767 -33.2876 117.766 90.4102 GPRESSURE: 3919000 273.026 5.69164 38.1183 6.31588 88.6764 123.182 22.0317 168.561 60.6157 PRESSAVG: 3919000 28.03 17.9267 -16.0183 17.9267 -21.4112 7.46354 -16.0183 7.46361 4.06133 GPRESSAVG: 3919000 28.3769 17.6344 -15.4587 17.8314 -21.4906 7.94574 -15.7556 7.48951 3.79229 TIMING: 3919000 CPU: 10736.3, 0.00256544/step Wall: 10736.3, 0.00256544/step, 0.770346 hours remaining, 209.191406 MB of memory in use. ENERGY: 3919000 615.3064 1797.7355 1738.0468 113.4832 -212600.2697 18448.6610 0.0000 0.0000 34743.4473 -155143.5896 301.3132 -189887.0369 -155054.5125 300.2734 110.0615 140.7728 563178.4140 3.5600 3.5596 PRESSURE: 3920000 -5.48874 54.1659 79.0406 54.1673 26.2329 -40.1114 79.0399 -40.1115 -182.282 GPRESSURE: 3920000 11.4873 15.4352 -46.5617 94.4524 34.1205 36.7925 70.8623 3.49654 -103.016 PRESSAVG: 3920000 39.7884 23.7786 9.51968 23.7786 5.41385 38.2937 9.51969 38.2937 -36.2928 GPRESSAVG: 3920000 39.8556 23.6704 9.14819 23.6433 5.36584 38.2407 9.83758 37.7405 -36.0796 TIMING: 3920000 CPU: 10738.9, 0.00257828/step Wall: 10738.9, 0.00257828/step, 0.773483 hours remaining, 209.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3920000 629.0294 1758.1453 1699.9916 108.7092 -212323.3614 18269.9651 0.0000 0.0000 34565.2209 -155292.2999 299.7675 -189857.5207 -155203.1595 299.7716 -53.8459 -19.1361 562804.1360 2.9698 3.0473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3920000 WRITING VELOCITIES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3920000 WRITING COORDINATES TO RESTART FILE AT STEP 3920000 FINISHED WRITING RESTART COORDINATES 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 ============== 10743.2 LDB: Largest compute 5785 load 0.021888 is 18.4% of average load 0.119110 LDB: Average compute 0.001346 is 1.1% of average load 0.119110 LDB: TIME 10743.2 LOAD: AVG 0.11911 MAX 0.168164 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.738 MB LDB: TIME 10743.2 LOAD: AVG 0.11911 MAX 0.168164 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: TIME 10743.2 LOAD: AVG 0.11911 MAX 0.168164 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.738 MB LDB: ============== END OF LOAD BALANCING =============== 10743.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10743.2 PRESSURE: 3921000 -212.104 8.97115 -177.631 8.9719 34.5286 -25.8867 -177.63 -25.8854 138.576 GPRESSURE: 3921000 -210.496 -46.895 -214.46 25.767 65.6367 -48 -56.0908 -79.816 178.779 PRESSAVG: 3921000 -28.3907 7.09823 -8.88657 7.09823 19.4035 -14.3137 -8.88659 -14.3136 -13.4989 GPRESSAVG: 3921000 -28.5586 7.50202 -8.58203 7.42752 19.0979 -14.4465 -9.27515 -13.4498 -13.1404 TIMING: 3921000 CPU: 10741.5, 0.00261349/step Wall: 10741.5, 0.00261349/step, 0.783322 hours remaining, 210.671875 MB of memory in use. ENERGY: 3921000 619.7008 1791.9974 1725.0152 109.3091 -212731.7138 18288.5014 0.0000 0.0000 34711.0443 -155486.1456 301.0322 -190197.1899 -155396.8802 299.0629 -12.9995 11.3067 561562.7395 -7.4954 -7.5337 PRESSURE: 3922000 -207.02 60.9909 -82.485 60.9917 -230.286 -60.3418 -82.4862 -60.3433 33.8556 GPRESSURE: 3922000 -163.774 59.4277 -101.057 60.626 -196.254 -164.768 -69.73 -75.5107 54.3164 PRESSAVG: 3922000 5.22677 25.9709 -19.1658 25.9709 -21.1213 8.58604 -19.1658 8.58599 14.1637 GPRESSAVG: 3922000 5.33162 25.8718 -19.2535 25.781 -20.7527 8.95758 -19.4904 7.76507 13.7777 TIMING: 3922000 CPU: 10744.1, 0.00258621/step Wall: 10744.1, 0.00258621/step, 0.774426 hours remaining, 210.871094 MB of memory in use. ENERGY: 3922000 596.8282 1821.3574 1723.3600 105.6217 -212378.1260 18070.1116 0.0000 0.0000 34526.7505 -155534.0966 299.4339 -190060.8471 -155439.4917 298.9537 -134.4835 -101.9037 562014.8901 -0.5769 -0.5478 PRESSURE: 3923000 127.845 17.0661 75.8999 17.0662 72.3332 -61.5051 75.9 -61.506 -40.7192 GPRESSURE: 3923000 131.191 57.9327 46.2058 35.7227 89.8338 -157.269 93.3591 -34.4467 30.9987 PRESSAVG: 3923000 30.8393 15.3912 -8.2507 15.3912 -3.5949 16.4128 -8.25071 16.4128 -10.3614 GPRESSAVG: 3923000 31.0424 15.9626 -8.37917 15.3753 -3.60581 16.012 -8.14415 16.7259 -10.2147 TIMING: 3923000 CPU: 10746.7, 0.00257992/step Wall: 10746.7, 0.00257992/step, 0.771825 hours remaining, 210.871094 MB of memory in use. ENERGY: 3923000 566.8135 1795.3321 1707.9055 100.7652 -212520.9526 18384.6231 0.0000 0.0000 34430.2156 -155535.2977 298.5967 -189965.5133 -155439.5513 298.5545 53.1530 84.0079 560372.7960 5.6277 5.7406 PRESSURE: 3924000 153.64 -49.2643 -53.7033 -49.2645 -97.4464 -12.6811 -53.7036 -12.682 24.9765 GPRESSURE: 3924000 165.811 -8.06062 -37.9066 -77.4833 -10.3492 28.1761 -71.4723 -14.0446 30.2881 PRESSAVG: 3924000 19.9583 12.9539 -14.6675 12.9539 -0.329893 15.6777 -14.6675 15.6777 -6.19507 GPRESSAVG: 3924000 19.7695 12.8876 -14.5915 12.7354 -0.19806 15.8516 -14.9101 15.3344 -6.16555 TIMING: 3924000 CPU: 10749.2, 0.00257823/step Wall: 10749.2, 0.00257823/step, 0.770605 hours remaining, 210.871094 MB of memory in use. ENERGY: 3924000 611.1540 1827.2962 1698.0570 99.3375 -212670.7317 18283.5535 0.0000 0.0000 34303.4201 -155847.9135 297.4970 -190151.3337 -155757.9989 299.0737 27.0566 61.9165 558873.5665 4.4778 4.4686 LDB: ============= START OF LOAD BALANCING ============== 10753.3 LDB: ============== END OF LOAD BALANCING =============== 10753.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10753.3 LDB: ============= START OF LOAD BALANCING ============== 10753.5 LDB: Largest compute 5786 load 0.021929 is 18.4% of average load 0.119123 LDB: Average compute 0.001345 is 1.1% of average load 0.119123 LDB: TIME 10753.5 LOAD: AVG 0.119123 MAX 0.164704 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.77 MB LDB: TIME 10753.5 LOAD: AVG 0.119123 MAX 0.164704 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB LDB: TIME 10753.5 LOAD: AVG 0.119123 MAX 0.164704 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.844 MB 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 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3925000 WRITING COORDINATES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART COORDINATES PRESSURE: 3925000 267.634 -90.4946 65.0487 -90.4943 -117.778 -43.0967 65.0494 -43.0971 -55.3694 GPRESSURE: 3925000 252.004 -171.095 68.9608 50.7865 -44.9516 30.5734 34.8595 -33.1625 -6.64576 PRESSAVG: 3925000 -2.9169 41.9969 13.0107 41.9969 11.3155 -19.3741 13.0107 -19.3741 -16.5539 GPRESSAVG: 3925000 -2.63743 41.4847 12.7774 42.6878 11.1852 -19.3798 12.951 -18.8101 -16.8226 TIMING: 3925000 CPU: 10751.9, 0.00263494/step Wall: 10751.9, 0.00263494/step, 0.786823 hours remaining, 207.910156 MB of memory in use. ENERGY: 3925000 617.9788 1762.6499 1704.7431 98.2277 -212674.5283 18447.6373 0.0000 0.0000 34329.1482 -155714.1433 297.7202 -190043.2915 -155616.2335 297.7227 31.4955 66.8024 561208.9642 -2.7185 -2.7583 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3925000 WRITING VELOCITIES TO RESTART FILE AT STEP 3925000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3926000 -86.8423 -81.767 -73.9631 -81.767 239.541 -16.7224 -73.963 -16.7215 -96.1414 GPRESSURE: 3926000 -73.3814 -149.991 -128.679 -53.7917 233.133 -51.8434 -59.7941 40.1621 -10.7155 PRESSAVG: 3926000 28.4246 12.0129 6.82145 12.0129 23.0163 23.7211 6.82142 23.7212 -43.4243 GPRESSAVG: 3926000 28.1557 12.4101 6.97302 11.6661 22.9909 23.8971 7.01875 23.6192 -43.1479 TIMING: 3926000 CPU: 10754.5, 0.00258704/step Wall: 10754.5, 0.00258704/step, 0.771801 hours remaining, 207.910156 MB of memory in use. ENERGY: 3926000 583.8324 1792.4759 1712.5233 107.3729 -212563.5119 18254.1658 0.0000 0.0000 34699.0052 -155414.1364 300.9278 -190113.1416 -155321.0685 298.9258 18.8524 49.6786 560425.7911 2.6722 2.6662 PRESSURE: 3927000 -16.4339 -58.5327 -125.735 -58.535 22.6232 56.1859 -125.734 56.186 69.3259 GPRESSURE: 3927000 39.1933 -80.8365 -203.93 31.647 5.60114 -9.382 -59.5787 97.4878 105.898 PRESSAVG: 3927000 4.91398 -32.1628 -10.8416 -32.1629 10.3622 9.20551 -10.8416 9.2055 5.61791 GPRESSAVG: 3927000 5.06767 -32.158 -10.4795 -32.0483 10.3307 9.03538 -10.9896 9.25134 5.28471 TIMING: 3927000 CPU: 10757, 0.00258951/step Wall: 10757, 0.00258951/step, 0.771819 hours remaining, 207.910156 MB of memory in use. ENERGY: 3927000 600.3802 1831.8448 1736.1505 101.2729 -212383.3913 18266.7653 0.0000 0.0000 34364.4970 -155482.4806 298.0267 -189846.9776 -155394.2490 298.6892 25.1717 50.2307 563551.0211 6.9647 6.8944 PRESSURE: 3928000 -218.408 0.404767 53.4595 0.40455 62.3666 -57.3588 53.461 -57.3596 -28.5615 GPRESSURE: 3928000 -139.059 22.8221 -31.2588 -29.2074 36.101 -121.093 64.0439 21.531 23.839 PRESSAVG: 3928000 -35.1876 16.1475 5.0177 16.1475 25.1657 -2.86759 5.01769 -2.86754 -2.42267 GPRESSAVG: 3928000 -35.2269 15.9033 4.44856 15.9585 25.1506 -3.13089 5.19328 -2.42172 -2.50628 TIMING: 3928000 CPU: 10759.6, 0.00257824/step Wall: 10759.6, 0.00257824/step, 0.767744 hours remaining, 207.910156 MB of memory in use. ENERGY: 3928000 608.8870 1804.1598 1749.8034 93.5241 -212316.8137 18242.1180 0.0000 0.0000 34251.9122 -155566.4091 297.0503 -189818.3213 -155475.6272 298.7508 -61.5343 -26.3729 563364.9123 -4.1482 -4.1942 LDB: ============= START OF LOAD BALANCING ============== 10763.7 LDB: ============== END OF LOAD BALANCING =============== 10763.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10763.7 LDB: ============= START OF LOAD BALANCING ============== 10763.9 LDB: Largest compute 5786 load 0.020588 is 17.3% of average load 0.119079 LDB: Average compute 0.001341 is 1.1% of average load 0.119079 LDB: TIME 10763.9 LOAD: AVG 0.119079 MAX 0.165063 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.965 MB LDB: TIME 10763.9 LOAD: AVG 0.119079 MAX 0.165063 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: TIME 10763.9 LOAD: AVG 0.119079 MAX 0.165063 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: ============== END OF LOAD BALANCING =============== 10763.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10763.9 PRESSURE: 3929000 43.1222 -17.1673 -39.3479 -17.1665 -127.847 70.753 -39.3481 70.753 -43.7618 GPRESSURE: 3929000 94.7698 -76.5231 10.1275 47.866 -102.826 65.0192 -40.9895 103.524 -24.6568 PRESSAVG: 3929000 3.69846 -4.42062 14.4624 -4.42064 -5.00606 -40.6107 14.4623 -40.6107 13.5089 GPRESSAVG: 3929000 3.75298 -4.42111 14.6382 -4.01432 -4.9992 -40.2994 14.1776 -40.9513 13.3098 TIMING: 3929000 CPU: 10762.2, 0.00259029/step Wall: 10762.2, 0.00259029/step, 0.770613 hours remaining, 209.964844 MB of memory in use. ENERGY: 3929000 591.6994 1759.0945 1741.5556 99.8300 -212386.5235 18144.2437 0.0000 0.0000 34625.7156 -155424.3847 300.2922 -190050.1003 -155330.4313 298.7687 -42.8290 -10.9042 559613.9745 4.0671 4.0212 PRESSURE: 3930000 -185.623 88.4323 119.505 88.431 25.4773 41.0783 119.506 41.0796 14.7001 GPRESSURE: 3930000 -133.946 121.882 25.3953 -5.06363 38.7169 163.144 95.573 36.1255 55.671 PRESSAVG: 3930000 -23.3472 -19.9237 21.5165 -19.9237 -14.0802 1.3968 21.5165 1.39679 29.5664 GPRESSAVG: 3930000 -23.5073 -19.7965 21.7101 -20.31 -14.0918 1.33711 21.2756 1.99254 29.7575 TIMING: 3930000 CPU: 10764.8, 0.00257962/step Wall: 10764.8, 0.00257962/step, 0.76672 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: 3930000 570.6198 1745.7338 1715.1255 91.4078 -212278.1067 18203.0092 0.0000 0.0000 34675.2834 -155276.9273 300.7220 -189952.2106 -155179.6320 299.5924 -48.4817 -13.1861 562525.1160 -2.6203 -2.6139 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3930000 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: 3931000 -254.867 91.0077 -85.1209 91.0079 56.3648 -75.34 -85.1217 -75.338 24.6173 GPRESSURE: 3931000 -191.983 114.342 -50.3864 59.9257 13.5462 -113.636 -183.217 -71.8654 97.7643 PRESSAVG: 3931000 7.00505 7.61603 10.6378 7.61603 -11.2791 -2.60551 10.6378 -2.60544 8.09127 GPRESSAVG: 3931000 7.20124 7.75367 10.7371 7.9468 -11.3087 -2.62557 10.5191 -2.68176 8.11551 TIMING: 3931000 CPU: 10768.2, 0.00339738/step Wall: 10768.2, 0.00339738/step, 1.00883 hours remaining, 210.035156 MB of memory in use. ENERGY: 3931000 587.5999 1788.2915 1730.3244 99.4189 -212039.2259 18058.9681 0.0000 0.0000 34424.8985 -155349.7246 298.5506 -189774.6231 -155258.9292 299.6662 -57.9615 -26.8908 561788.3237 1.2724 1.3360 PRESSURE: 3932000 61.9507 -72.2197 -89.7086 -72.2191 -127.882 23.2694 -89.709 23.269 276.856 GPRESSURE: 3932000 96.521 13.8669 -88.8798 -45.1986 -38.8222 18.3731 -55.1532 -76.2077 263.709 PRESSAVG: 3932000 8.14769 0.483773 -16.7875 0.483742 -1.49491 -22.8116 -16.7875 -22.8117 9.35712 GPRESSAVG: 3932000 7.60864 0.469132 -16.8583 0.246738 -1.20441 -22.6371 -16.6786 -22.5588 9.35766 TIMING: 3932000 CPU: 10770.8, 0.00258593/step Wall: 10770.8, 0.00258593/step, 0.767159 hours remaining, 210.035156 MB of memory in use. ENERGY: 3932000 641.8101 1782.9851 1715.3220 106.7157 -212486.7014 18331.1296 0.0000 0.0000 34514.7600 -155393.9787 299.3299 -189908.7387 -155299.7248 299.4954 70.3082 107.1360 561375.7466 5.3366 5.2540 LDB: ============= START OF LOAD BALANCING ============== 10774.8 LDB: ============== END OF LOAD BALANCING =============== 10774.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10774.8 LDB: ============= START OF LOAD BALANCING ============== 10775.1 LDB: Largest compute 5785 load 0.022509 is 18.9% of average load 0.119014 LDB: Average compute 0.001340 is 1.1% of average load 0.119014 LDB: TIME 10775.1 LOAD: AVG 0.119014 MAX 0.169123 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.305 MB LDB: TIME 10775.1 LOAD: AVG 0.119014 MAX 0.169123 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: TIME 10775.1 LOAD: AVG 0.119014 MAX 0.169123 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.305 MB LDB: ============== END OF LOAD BALANCING =============== 10775.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10775.1 PRESSURE: 3933000 69.7126 -82.7703 -12.5837 -82.7706 106.134 -102.444 -12.5837 -102.445 71.5246 GPRESSURE: 3933000 106.951 -42.8066 -44.2932 -154.353 161.703 -69.5978 -45.3585 -72.3444 77.431 PRESSAVG: 3933000 -57.3842 -7.96671 -7.14778 -7.96671 30.2977 -9.35894 -7.14776 -9.35897 20.964 GPRESSAVG: 3933000 -57.1697 -7.70297 -7.11445 -7.85378 29.774 -9.2912 -6.9567 -9.63192 21.1135 TIMING: 3933000 CPU: 10773.4, 0.00259193/step Wall: 10773.4, 0.00259193/step, 0.76822 hours remaining, 210.210938 MB of memory in use. ENERGY: 3933000 599.6096 1829.6602 1743.2074 97.7894 -212484.5457 18314.7188 0.0000 0.0000 34627.7946 -155271.7657 300.3102 -189899.5603 -155178.4730 298.7447 82.4570 115.3616 560627.4580 -2.0408 -2.0941 PRESSURE: 3934000 -287.593 -108.995 -24.1943 -108.995 -426.268 114.19 -24.1947 114.19 -258.235 GPRESSURE: 3934000 -239.043 -67.2716 -35.1803 -47.3082 -395.966 87.0973 -33.0881 79.7296 -225.164 PRESSAVG: 3934000 9.55113 39.8988 -11.3369 39.8988 -0.458321 -35.8692 -11.3369 -35.8692 -6.29288 GPRESSAVG: 3934000 9.3652 39.6974 -10.8918 40.3221 -0.328141 -35.6038 -11.6774 -35.8792 -6.40005 TIMING: 3934000 CPU: 10776, 0.00258361/step Wall: 10776, 0.00258361/step, 0.765037 hours remaining, 210.410156 MB of memory in use. ENERGY: 3934000 619.9259 1786.2461 1712.5922 111.7965 -211935.1187 17851.7250 0.0000 0.0000 34502.1731 -155350.6598 299.2207 -189852.8330 -155254.4386 299.2736 -324.0323 -286.7243 563055.1532 0.9333 0.8790 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 -325.539 -41.6508 95.0703 -41.6529 152.681 23.9918 95.0709 23.991 116.783 GPRESSURE: 3935000 -339.978 25.619 69.317 -25.73 217.372 27.4954 149.052 -75.4362 164.962 PRESSAVG: 3935000 2.23207 4.54095 -18.7473 4.54094 3.30359 3.57118 -18.7474 3.57115 -0.710721 GPRESSAVG: 3935000 2.27448 4.20732 -18.7303 4.91908 3.34965 3.32108 -18.5874 3.34599 -0.561563 TIMING: 3935000 CPU: 10778.5, 0.00259117/step Wall: 10778.5, 0.00259117/step, 0.766553 hours remaining, 210.410156 MB of memory in use. ENERGY: 3935000 631.1806 1812.3250 1713.4832 112.4329 -212472.3010 18239.2427 0.0000 0.0000 34573.7961 -155389.8405 299.8419 -189963.6366 -155300.0589 299.5933 -18.6918 14.1185 560888.3029 1.6083 1.6875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3935000 PRESSURE: 3936000 14.6526 -10.3009 -41.5057 -10.3015 70.2483 162.929 -41.506 162.928 -140.965 GPRESSURE: 3936000 84.565 63.0547 -86.1147 -36.1123 121.946 170.038 -39.5671 115.473 -167.299 PRESSAVG: 3936000 -3.19137 7.0552 -14.6227 7.05521 25.4546 25.0883 -14.6227 25.0883 -4.25117 GPRESSAVG: 3936000 -3.24331 7.26126 -14.9451 6.46246 25.4663 25.248 -14.4973 25.2769 -4.4219 TIMING: 3936000 CPU: 10781.1, 0.00258133/step Wall: 10781.1, 0.00258133/step, 0.762928 hours remaining, 210.410156 MB of memory in use. ENERGY: 3936000 553.6589 1753.5757 1729.0847 101.1849 -212381.3354 18202.5183 0.0000 0.0000 34525.8814 -155515.4315 299.4263 -190041.3129 -155418.3059 299.1144 -18.6881 13.0708 560180.4805 6.0040 5.9337 LDB: ============= START OF LOAD BALANCING ============== 10785.2 LDB: ============== END OF LOAD BALANCING =============== 10785.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10785.2 LDB: ============= START OF LOAD BALANCING ============== 10785.4 LDB: Largest compute 5785 load 0.022441 is 18.8% of average load 0.119132 LDB: Average compute 0.001341 is 1.1% of average load 0.119132 LDB: TIME 10785.4 LOAD: AVG 0.119132 MAX 0.166372 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 212.602 MB LDB: TIME 10785.4 LOAD: AVG 0.119132 MAX 0.166372 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.602 MB LDB: TIME 10785.4 LOAD: AVG 0.119132 MAX 0.166372 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.602 MB LDB: ============== END OF LOAD BALANCING =============== 10785.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10785.4 PRESSURE: 3937000 -153.096 -61.7134 -54.9994 -61.7132 -145.979 37.8341 -54.9993 37.8359 -81.1006 GPRESSURE: 3937000 -144.598 -15.7385 -104.485 -12.1533 -109.375 6.45989 -44.0456 88.6227 -30.9083 PRESSAVG: 3937000 14.7549 -26.6407 -5.60189 -26.6407 35.5479 25.4119 -5.60187 25.4119 -46.0221 GPRESSAVG: 3937000 14.7225 -26.7273 -5.21774 -26.3671 35.374 25.2053 -5.78117 25.3574 -45.8418 TIMING: 3937000 CPU: 10783.7, 0.00259692/step Wall: 10783.7, 0.00259692/step, 0.766814 hours remaining, 206.625000 MB of memory in use. ENERGY: 3937000 610.0610 1815.0590 1712.2378 107.7509 -212463.8779 18147.4598 0.0000 0.0000 34747.3962 -155323.9134 301.3474 -190071.3095 -155224.4303 299.4571 -126.7253 -94.9605 561659.9537 1.4269 1.4182 PRESSURE: 3938000 237.204 -40.7769 15.4862 -40.7761 -22.0757 -64 15.4865 -63.9994 -77.1648 GPRESSURE: 3938000 223.421 -121.689 8.70766 86.8993 68.208 12.6846 -42.4785 -76.8228 -46.3239 PRESSAVG: 3938000 -22.796 30.4574 -9.85784 30.4574 20.7475 33.4049 -9.85786 33.4048 13.6627 GPRESSAVG: 3938000 -22.5551 30.5962 -10.0811 30.425 20.7121 33.8465 -9.69152 33.4638 13.5726 TIMING: 3938000 CPU: 10786.3, 0.00258835/step Wall: 10786.3, 0.00258835/step, 0.763563 hours remaining, 206.625000 MB of memory in use. ENERGY: 3938000 606.9200 1742.9332 1708.0903 101.3851 -212083.3717 18326.9339 0.0000 0.0000 34531.1564 -155065.9529 299.4721 -189597.1093 -154968.3077 299.9272 45.9878 81.7685 563008.1057 3.8714 3.9099 PRESSURE: 3939000 -75.9114 -153.799 -126.703 -153.8 45.7693 -3.66184 -126.703 -3.66124 -1.019 GPRESSURE: 3939000 4.72491 -89.4764 -96.9456 -215.26 9.74876 -47.3954 -136.344 0.567499 57.3293 PRESSAVG: 3939000 -12.4133 -35.8746 -17.2559 -35.8746 -20.3443 -24.2335 -17.2558 -24.2335 45.6694 GPRESSAVG: 3939000 -12.2532 -35.9067 -17.079 -35.7943 -20.3216 -24.9824 -17.2909 -24.4245 45.3693 TIMING: 3939000 CPU: 10788.9, 0.00258747/step Wall: 10788.9, 0.00258747/step, 0.762584 hours remaining, 206.625000 MB of memory in use. ENERGY: 3939000 594.6463 1735.9543 1757.5693 96.8707 -212040.3099 18182.9273 0.0000 0.0000 34727.5265 -154944.8154 301.1751 -189672.3420 -154843.8223 300.1651 -10.3870 23.9343 563070.8188 4.3039 4.2649 PRESSURE: 3940000 -232.614 -153.968 112.326 -153.967 1.68814 -21.8803 112.327 -21.8821 -77.5094 GPRESSURE: 3940000 -155.053 -208.47 112.79 -112.054 8.93353 35.5705 157.666 -65.2239 -70.9317 PRESSAVG: 3940000 14.8041 -21.3959 -40.0709 -21.3959 12.3546 6.55559 -40.0709 6.55554 -10.8976 GPRESSAVG: 3940000 14.4462 -21.1534 -39.9459 -21.2807 12.2585 7.00287 -40.4578 6.74976 -10.3803 TIMING: 3940000 CPU: 10791.5, 0.00258834/step Wall: 10791.5, 0.00258834/step, 0.762122 hours remaining, 206.625000 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: 3940000 591.1478 1850.0237 1724.2072 89.7631 -211781.3723 17953.0541 0.0000 0.0000 34671.3330 -154901.8434 300.6878 -189573.1764 -154804.2856 300.3874 -102.8118 -72.3503 562459.0304 5.4204 5.4415 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 ============== 10795.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10795.6 LDB: =============== DONE WITH MIGRATION ================ 10795.6 LDB: ============= START OF LOAD BALANCING ============== 10795.8 LDB: Largest compute 5785 load 0.022604 is 19.0% of average load 0.119098 LDB: Average compute 0.001341 is 1.1% of average load 0.119098 LDB: TIME 10795.8 LOAD: AVG 0.119098 MAX 0.170999 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.473 MB LDB: TIME 10795.8 LOAD: AVG 0.119098 MAX 0.170999 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: TIME 10795.8 LOAD: AVG 0.119098 MAX 0.170999 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.672 MB LDB: ============== END OF LOAD BALANCING =============== 10795.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10795.9 PRESSURE: 3941000 -1.30535 -95.172 -43.3957 -95.1719 93.3349 -106.052 -43.3955 -106.053 256.797 GPRESSURE: 3941000 17.0034 -111.74 12.995 -17.2416 161.785 -58.9537 -58.2807 -61.1957 273.354 PRESSAVG: 3941000 -3.66146 -0.95661 -12.2305 -0.95665 15.6648 8.3056 -12.2305 8.30562 15.4724 GPRESSAVG: 3941000 -3.57481 -1.44264 -12.1064 -0.937418 15.7525 8.36317 -11.8699 8.21454 15.6155 TIMING: 3941000 CPU: 10794.1, 0.00266104/step Wall: 10794.1, 0.00266104/step, 0.782789 hours remaining, 208.488281 MB of memory in use. ENERGY: 3941000 603.6664 1771.1894 1743.2331 89.4479 -212699.6858 18511.8880 0.0000 0.0000 34351.2088 -155629.0522 297.9115 -189980.2610 -155525.8697 299.1989 116.2755 150.7143 561971.6001 9.1586 9.2644 PRESSURE: 3942000 -131.162 -35.8007 -94.6802 -35.8011 5.17164 67.8832 -94.6807 67.8839 63.0264 GPRESSURE: 3942000 -61.9304 46.6129 -108.711 -16.9916 83.611 52.4395 -65.1304 3.22022 6.32582 PRESSAVG: 3942000 -38.4182 -7.87193 4.83816 -7.87191 5.97156 -7.69535 4.83819 -7.69534 36.3536 GPRESSAVG: 3942000 -38.2395 -7.59602 4.51177 -8.42656 6.13754 -7.8878 4.54098 -7.58752 36.2604 TIMING: 3942000 CPU: 10796.7, 0.00258548/step Wall: 10796.7, 0.00258548/step, 0.759843 hours remaining, 208.488281 MB of memory in use. ENERGY: 3942000 621.8524 1775.9689 1747.5400 97.3936 -212099.0039 18202.9924 0.0000 0.0000 34299.5602 -155353.6965 297.4636 -189653.2567 -155253.5052 299.0012 -20.9879 9.3355 559149.4457 1.3023 1.3861 PRESSURE: 3943000 -94.903 51.0059 -128.49 51.0057 -80.9778 -38.7091 -128.491 -38.708 -175.694 GPRESSURE: 3943000 -66.8029 21.5304 -180.459 -10.84 15.9587 -62.4239 -60.158 -46.3519 -213.925 PRESSAVG: 3943000 -0.588454 10.7989 -5.85028 10.7988 17.4141 14.9854 -5.85027 14.9853 -5.16505 GPRESSAVG: 3943000 -0.404078 10.8348 -6.21156 11.0059 17.4971 14.5632 -5.25443 14.9808 -5.12078 TIMING: 3943000 CPU: 10799.3, 0.00258139/step Wall: 10799.3, 0.00258139/step, 0.757926 hours remaining, 208.488281 MB of memory in use. ENERGY: 3943000 622.7796 1777.2026 1724.0613 116.1119 -212368.0180 18069.7752 0.0000 0.0000 34557.9002 -155500.1871 299.7040 -190058.0873 -155402.5647 299.1291 -117.1916 -88.2563 562360.3542 3.8869 3.9907 PRESSURE: 3944000 -167.547 -109.675 -38.5434 -109.676 -243.754 4.8338 -38.5427 4.8332 -30.915 GPRESSURE: 3944000 -149.499 -53.8603 -101.74 -143.373 -205.364 -8.13685 -42.1573 -40.5491 0.792565 PRESSAVG: 3944000 -21.6516 10.6858 -5.42991 10.6858 39.6827 13.6314 -5.42987 13.6314 -35.8392 GPRESSAVG: 3944000 -21.7687 10.4176 -5.08079 10.8997 39.6342 14.2016 -6.01805 13.117 -35.8999 TIMING: 3944000 CPU: 10801.9, 0.00259433/step Wall: 10801.9, 0.00259433/step, 0.761002 hours remaining, 208.488281 MB of memory in use. ENERGY: 3944000 623.1918 1831.9878 1758.3832 110.2519 -212481.8107 18379.6682 0.0000 0.0000 34279.2157 -155499.1121 297.2871 -189778.3278 -155405.7512 298.4416 -147.4055 -118.0233 562234.6662 -5.9360 -6.0115 LDB: ============= START OF LOAD BALANCING ============== 10805.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10805.9 LDB: =============== DONE WITH MIGRATION ================ 10805.9 LDB: ============= START OF LOAD BALANCING ============== 10806.2 LDB: Largest compute 5785 load 0.021920 is 18.4% of average load 0.119018 LDB: Average compute 0.001342 is 1.1% of average load 0.119018 LDB: TIME 10806.2 LOAD: AVG 0.119018 MAX 0.16823 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.512 MB LDB: TIME 10806.2 LOAD: AVG 0.119018 MAX 0.16823 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.711 MB LDB: TIME 10806.2 LOAD: AVG 0.119018 MAX 0.16823 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10806.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10806.2 PRESSURE: 3945000 188.938 -134.248 43.7749 -134.247 170.475 -34.0119 43.776 -34.0127 -20.9388 GPRESSURE: 3945000 205.697 -166.531 61.0333 -43.2748 200.661 48.1832 39.6347 -60.5079 22.8537 PRESSAVG: 3945000 29.1538 24.7042 -6.16816 24.7042 -24.5177 -12.2093 -6.16814 -12.2093 -5.51588 GPRESSAVG: 3945000 29.3583 24.8191 -6.10801 24.5249 -24.4571 -12.3213 -5.8321 -12.0308 -5.57745 TIMING: 3945000 CPU: 10804.5, 0.00260305/step Wall: 10804.5, 0.00260305/step, 0.762837 hours remaining, 208.160156 MB of memory in use. ENERGY: 3945000 550.6716 1804.2889 1740.4452 88.0848 -212859.2705 18595.9120 0.0000 0.0000 34222.4488 -155857.4192 296.7948 -190079.8680 -155761.1337 298.7965 112.8246 143.0705 561684.2278 -0.2932 -0.2254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3945000 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: 3946000 -30.515 -89.2839 -171.696 -89.2838 -115.902 50.5203 -171.697 50.521 111.905 GPRESSURE: 3946000 -18.7212 -106.359 -218.338 -75.4278 -7.75146 43.2436 -194.792 76.5404 80.3401 PRESSAVG: 3946000 -23.1779 -12.642 8.13106 -12.642 10.4291 -1.6269 8.13111 -1.62689 7.55519 GPRESSAVG: 3946000 -23.3577 -12.6072 8.37003 -12.2254 10.6171 -1.18585 8.04524 -2.25342 7.67588 TIMING: 3946000 CPU: 10807.1, 0.00261276/step Wall: 10807.1, 0.00261276/step, 0.764957 hours remaining, 208.160156 MB of memory in use. ENERGY: 3946000 605.4344 1824.4943 1732.2328 97.3174 -211951.5749 18033.0709 0.0000 0.0000 34621.7447 -155037.2804 300.2577 -189659.0250 -154946.5449 298.9300 -11.5040 17.9558 562661.6798 -1.7312 -1.6883 PRESSURE: 3947000 51.356 -6.35559 -79.501 -6.35567 -69.2788 15.8894 -79.5012 15.8885 -229.956 GPRESSURE: 3947000 71.6596 58.5822 -136.669 -103.783 -12.7541 -13.7061 -47.0206 -20.7223 -200.041 PRESSAVG: 3947000 44.6896 7.26561 -19.2258 7.26562 -47.3138 7.55199 -19.2258 7.55202 15.7133 GPRESSAVG: 3947000 44.7466 7.49761 -19.4582 7.07638 -47.2613 7.57567 -19.0735 7.75682 15.8121 TIMING: 3947000 CPU: 10809.7, 0.00257716/step Wall: 10809.7, 0.00257716/step, 0.75382 hours remaining, 208.160156 MB of memory in use. ENERGY: 3947000 634.1547 1750.7389 1752.7211 108.8477 -212293.4825 18193.0470 0.0000 0.0000 34653.6940 -155200.2791 300.5348 -189853.9731 -155101.3447 299.9681 -82.6263 -47.0451 562593.1179 4.3630 4.4325 PRESSURE: 3948000 253.129 -13.6169 78.1417 -13.6176 -24.5232 24.7582 78.1412 24.7598 -47.3985 GPRESSURE: 3948000 257.717 -36.5014 77.931 19.1234 53.8897 -8.10667 90.9783 17.5014 -43.8327 PRESSAVG: 3948000 44.6964 -29.0512 23.7363 -29.0512 -22.0051 34.4306 23.7363 34.4306 -36.9879 GPRESSAVG: 3948000 44.7922 -29.3276 23.7149 -28.8722 -21.978 34.5783 23.5765 34.4569 -37.0745 TIMING: 3948000 CPU: 10812.3, 0.00258002/step Wall: 10812.3, 0.00258002/step, 0.753939 hours remaining, 208.160156 MB of memory in use. ENERGY: 3948000 591.4144 1808.9621 1719.6290 91.3498 -212578.6465 18249.0462 0.0000 0.0000 34483.0930 -155635.1519 299.0553 -190118.2450 -155539.8576 298.7649 60.4024 89.2581 561159.3796 -4.7655 -4.7534 LDB: ============= START OF LOAD BALANCING ============== 10816.3 LDB: ============== END OF LOAD BALANCING =============== 10816.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10816.3 LDB: ============= START OF LOAD BALANCING ============== 10816.6 LDB: Largest compute 5785 load 0.022896 is 19.2% of average load 0.119063 LDB: Average compute 0.001343 is 1.1% of average load 0.119063 LDB: TIME 10816.6 LOAD: AVG 0.119063 MAX 0.165381 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 10816.6 LOAD: AVG 0.119063 MAX 0.165381 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.266 MB LDB: TIME 10816.6 LOAD: AVG 0.119063 MAX 0.165381 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.266 MB LDB: ============== END OF LOAD BALANCING =============== 10816.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10816.6 PRESSURE: 3949000 -138.853 152.125 -93.7552 152.125 -20.1489 35.4283 -93.7564 35.4283 -201.943 GPRESSURE: 3949000 -65.109 203.949 -124.525 152.057 -6.79998 14.2986 -78.2814 -12.3194 -198.198 PRESSAVG: 3949000 28.851 5.93617 8.61266 5.93619 16.1324 4.18288 8.61266 4.18288 -45.5102 GPRESSAVG: 3949000 29.1032 5.90779 8.16492 5.88339 16.0042 3.75003 9.02236 4.49753 -45.5397 TIMING: 3949000 CPU: 10814.9, 0.00259808/step Wall: 10814.9, 0.00259808/step, 0.758495 hours remaining, 210.933594 MB of memory in use. ENERGY: 3949000 639.6789 1785.4609 1731.4480 97.8646 -212200.0175 18249.3629 0.0000 0.0000 34439.4431 -155256.7590 298.6767 -189696.2022 -155163.2291 299.3375 -120.3152 -90.0357 562230.3148 -0.1756 -0.1441 PRESSURE: 3950000 116.99 -101.048 -107.219 -101.047 98.8955 -35.3726 -107.219 -35.3733 124.932 GPRESSURE: 3950000 151.932 -68.8981 -79.0723 -121.512 145.151 -35.3134 -113.714 -66.6671 147.259 PRESSAVG: 3950000 19.3213 -22.7014 -20.1097 -22.7014 -24.2115 18.8874 -20.1098 18.8875 19.7549 GPRESSAVG: 3950000 19.2509 -22.2962 -19.5798 -22.6601 -24.0536 19.3994 -20.2912 18.7019 19.7422 TIMING: 3950000 CPU: 10817.5, 0.00259414/step Wall: 10817.5, 0.00259414/step, 0.756624 hours remaining, 211.136719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 3950000 593.1641 1831.3316 1735.4421 93.6030 -212173.1316 18606.7187 0.0000 0.0000 34369.1233 -154943.7489 298.0669 -189312.8722 -154854.5369 300.3025 113.6057 148.1141 564420.3937 4.9549 4.9798 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 43.1183 61.6093 185.389 61.6097 158.455 -56.3724 185.388 -56.3712 79.4443 GPRESSURE: 3951000 84.4621 10.7017 204.14 58.4299 228.242 -66.0497 157.359 -103.077 64.9734 PRESSAVG: 3951000 3.04297 -31.3366 1.21944 -31.3366 9.91783 -5.74359 1.21945 -5.74354 -5.64268 GPRESSAVG: 3951000 3.17019 -31.2821 1.19983 -31.3816 9.87524 -5.59417 1.24956 -5.7385 -5.67279 TIMING: 3951000 CPU: 10820.3, 0.00283528/step Wall: 10820.3, 0.00283528/step, 0.82617 hours remaining, 211.261719 MB of memory in use. ENERGY: 3951000 598.6932 1775.6517 1736.0034 114.7196 -212333.6527 18376.4190 0.0000 0.0000 34538.4211 -155193.7447 299.5351 -189732.1658 -155099.9747 300.1111 93.6725 125.8924 561318.6703 2.4394 2.4575 PRESSURE: 3952000 85.6229 4.88977 121.426 4.89036 -38.1341 123.206 121.426 123.205 34.0788 GPRESSURE: 3952000 137.525 1.57462 70.653 -53.4942 30.4105 145.251 109.73 103.347 15.9614 PRESSAVG: 3952000 -1.80015 4.14843 0.25294 4.14845 -13.5333 -1.38681 0.252937 -1.3868 23.2464 GPRESSAVG: 3952000 -2.16231 4.44999 0.228004 3.98487 -13.2605 -1.9688 -0.0921273 -1.47896 23.1773 TIMING: 3952000 CPU: 10822.9, 0.00260071/step Wall: 10822.9, 0.00260071/step, 0.757095 hours remaining, 211.261719 MB of memory in use. ENERGY: 3952000 622.6954 1791.0191 1778.8645 110.7416 -212626.1939 18361.6313 0.0000 0.0000 34551.4359 -155409.8062 299.6480 -189961.2421 -155322.2268 299.0750 27.1892 61.2990 560494.9838 2.6377 2.5848 LDB: ============= START OF LOAD BALANCING ============== 10826.9 LDB: ============== END OF LOAD BALANCING =============== 10826.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10826.9 LDB: ============= START OF LOAD BALANCING ============== 10827.2 LDB: Largest compute 5785 load 0.021776 is 18.3% of average load 0.119022 LDB: Average compute 0.001341 is 1.1% of average load 0.119022 LDB: TIME 10827.2 LOAD: AVG 0.119022 MAX 0.164234 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.215 MB LDB: TIME 10827.2 LOAD: AVG 0.119022 MAX 0.164234 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.418 MB LDB: TIME 10827.2 LOAD: AVG 0.119022 MAX 0.164234 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10827.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10827.2 PRESSURE: 3953000 -53.3342 96.5168 -69.7458 96.5162 222.344 -27.1645 -69.7465 -27.1638 41.2551 GPRESSURE: 3953000 -39.6351 98.8848 -107.174 44.9274 222.29 -42.9742 -32.814 -48.5651 126.022 PRESSAVG: 3953000 -30.9974 -19.3299 -10.9125 -19.3299 27.6021 4.02263 -10.9125 4.02262 4.40049 GPRESSAVG: 3953000 -30.8762 -19.633 -10.8836 -19.2289 27.5418 3.94668 -10.5026 4.39233 4.28306 TIMING: 3953000 CPU: 10825.5, 0.00260549/step Wall: 10825.5, 0.00260549/step, 0.757764 hours remaining, 209.132812 MB of memory in use. ENERGY: 3953000 608.0733 1758.3044 1726.5514 89.6304 -212287.4585 18338.1397 0.0000 0.0000 34663.2656 -155103.4938 300.6178 -189766.7594 -155012.2710 299.8702 70.0883 102.8920 560441.2351 0.3351 0.3162 PRESSURE: 3954000 -32.142 138.762 53.2791 138.762 137.177 -62.9575 53.279 -62.9585 44.7559 GPRESSURE: 3954000 -26.1926 115.348 28.6316 95.8971 188.659 -72.5034 97.464 -49.434 75.2977 PRESSAVG: 3954000 -16.8805 -6.974 -23.0971 -6.97399 25.7467 6.47677 -23.0971 6.47677 2.86024 GPRESSAVG: 3954000 -16.8278 -7.1527 -22.9631 -6.69687 25.5483 6.68515 -23.6073 5.98092 2.9109 TIMING: 3954000 CPU: 10828.1, 0.00259096/step Wall: 10828.1, 0.00259096/step, 0.752818 hours remaining, 209.132812 MB of memory in use. ENERGY: 3954000 589.7748 1826.2053 1739.1750 103.0304 -212456.8092 18430.6967 0.0000 0.0000 34360.0240 -155407.9029 297.9879 -189767.9269 -155317.9059 299.3995 49.9304 79.2547 561431.1805 3.9088 3.8771 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3955000 WRITING COORDINATES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3955000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3955000 -139.87 34.1646 88.9661 34.1649 -216.034 -2.81039 88.9655 -2.80892 -6.82244 GPRESSURE: 3955000 -137.869 47.7655 118.838 8.99833 -194.683 -24.6766 99.8967 7.68788 66.7219 PRESSAVG: 3955000 -26.0355 -21.398 -26.3381 -21.398 -8.49201 -9.31189 -26.3381 -9.31186 36.7868 GPRESSAVG: 3955000 -26.0854 -21.4238 -26.2056 -21.714 -8.18933 -9.43234 -25.7929 -9.18054 36.7972 TIMING: 3955000 CPU: 10830.7, 0.00264203/step Wall: 10830.7, 0.00264203/step, 0.766924 hours remaining, 209.132812 MB of memory in use. ENERGY: 3955000 610.7610 1808.9625 1709.4610 105.6040 -212354.7172 18180.9866 0.0000 0.0000 34520.6835 -155418.2585 299.3813 -189938.9421 -155324.2084 298.5829 -120.9089 -88.6101 562909.4808 0.7531 0.8408 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3955000 PRESSURE: 3956000 -168.44 -47.307 -39.1012 -47.3083 -194.471 32.726 -39.0996 32.7243 -241.675 GPRESSURE: 3956000 -175.334 -99.947 -84.1166 -6.50022 -137.356 79.0417 -32.9155 5.60047 -192.747 PRESSAVG: 3956000 -21.0337 -33.3089 -7.2736 -33.3089 23.9191 -5.90124 -7.27358 -5.90128 -13.5899 GPRESSAVG: 3956000 -21.1411 -33.0675 -7.3708 -32.8793 24.2098 -5.5223 -7.33294 -5.89186 -13.6065 TIMING: 3956000 CPU: 10833.6, 0.00282014/step Wall: 10833.6, 0.00282014/step, 0.817841 hours remaining, 209.132812 MB of memory in use. ENERGY: 3956000 624.5563 1824.7865 1741.9496 103.5034 -212407.1575 17881.4410 0.0000 0.0000 34513.0000 -155717.9207 299.3146 -190230.9207 -155628.0482 298.7622 -201.5288 -168.4790 560290.2577 -3.5682 -3.5126 LDB: ============= START OF LOAD BALANCING ============== 10837.6 LDB: ============== END OF LOAD BALANCING =============== 10837.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10837.6 LDB: ============= START OF LOAD BALANCING ============== 10837.9 LDB: Largest compute 5785 load 0.021600 is 18.1% of average load 0.119165 LDB: Average compute 0.001340 is 1.1% of average load 0.119165 LDB: TIME 10837.9 LOAD: AVG 0.119165 MAX 0.16544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 10837.9 LOAD: AVG 0.119165 MAX 0.16544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: TIME 10837.9 LOAD: AVG 0.119165 MAX 0.16544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: ============== END OF LOAD BALANCING =============== 10837.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10837.9 PRESSURE: 3957000 135.967 82.3644 35.0999 82.3638 -354.339 -50.1463 35.0995 -50.1475 25.2485 GPRESSURE: 3957000 156.429 48.6667 -10.5438 152.816 -295.194 -3.62792 3.99556 -58.2376 42.4025 PRESSAVG: 3957000 26.5003 -6.21332 -1.4684 -6.21335 11.1806 12.3689 -1.46837 12.369 -39.9737 GPRESSAVG: 3957000 26.7618 -6.4449 -1.47358 -6.09096 11.0671 12.6091 -1.43832 12.3556 -40.0821 TIMING: 3957000 CPU: 10836.2, 0.00259048/step Wall: 10836.2, 0.00259048/step, 0.75052 hours remaining, 209.703125 MB of memory in use. ENERGY: 3957000 616.8561 1807.8286 1746.2175 115.0403 -212735.2330 18341.0927 0.0000 0.0000 34400.2025 -155707.9953 298.3364 -190108.1978 -155617.8938 298.4151 -64.3745 -32.1208 560581.8596 -0.7643 -0.7511 PRESSURE: 3958000 -232.971 -34.3942 -22.4484 -34.3944 315.883 -9.9091 -22.4494 -9.90912 -128.46 GPRESSURE: 3958000 -160.625 -32.9943 -96.9069 -86.7017 297.252 69.1663 -93.8629 14.7522 -99.2945 PRESSAVG: 3958000 -2.57392 -31.2491 9.67947 -31.2492 -10.5375 -13.9579 9.67952 -13.9579 1.27439 GPRESSAVG: 3958000 -2.68455 -31.0954 9.47101 -31.4498 -11.0137 -14.2025 9.62267 -14.2154 1.58108 TIMING: 3958000 CPU: 10838.8, 0.0025946/step Wall: 10838.8, 0.0025946/step, 0.750994 hours remaining, 209.906250 MB of memory in use. ENERGY: 3958000 656.4183 1816.6801 1720.6625 104.7173 -212916.8099 18545.7308 0.0000 0.0000 34436.3883 -155636.2127 298.6502 -190072.6009 -155543.2909 298.1770 -15.1827 12.4439 563708.1569 -3.9457 -4.0390 PRESSURE: 3959000 -125.29 10.7997 -68.4278 10.799 -42.0568 187.068 -68.4262 187.069 -52.7824 GPRESSURE: 3959000 -26.8981 -16.3864 -128.362 -31.0512 -70.4351 147.935 25.318 121.239 -22.2823 PRESSAVG: 3959000 -5.19855 5.95849 17.9112 5.95844 -10.3541 -11.0367 17.9113 -11.0366 17.6891 GPRESSAVG: 3959000 -5.0495 6.00909 18.3126 5.69099 -10.0923 -10.9411 18.3123 -10.9556 17.3019 TIMING: 3959000 CPU: 10841.3, 0.00259169/step Wall: 10841.3, 0.00259169/step, 0.749431 hours remaining, 209.906250 MB of memory in use. ENERGY: 3959000 615.4991 1877.7774 1721.4517 110.4711 -212822.5033 18383.4399 0.0000 0.0000 34516.8564 -155597.0077 299.3481 -190113.8641 -155503.3132 298.6473 -73.3764 -39.8718 561673.5024 0.7122 0.7201 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3960000 WRITING COORDINATES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3960000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 3960000 -253.424 77.2819 -115.447 77.2822 -54.7987 -47.603 -115.445 -47.6042 -16.0239 GPRESSURE: 3960000 -232.675 116.608 -142.974 76.1226 -24.6834 -93.3947 -90.4509 -17.9758 26.0307 PRESSAVG: 3960000 -33.5822 -4.14739 -23.099 -4.14738 14.6445 18.8785 -23.0989 18.8785 15.7981 GPRESSAVG: 3960000 -33.5805 -4.01452 -23.1438 -3.90508 14.6491 19.0492 -23.646 18.8653 15.904 TIMING: 3960000 CPU: 10844, 0.00262196/step Wall: 10844, 0.00262196/step, 0.757454 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: 3960000 590.3862 1813.8578 1717.0067 103.4289 -212614.3159 18212.4482 0.0000 0.0000 34466.4206 -155710.7674 298.9107 -190177.1881 -155616.5976 298.7864 -108.0821 -77.1093 561483.4432 -1.0466 -1.0091 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3960000 LDB: ============= START OF LOAD BALANCING ============== 10848 LDB: ============== END OF LOAD BALANCING =============== 10848 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10848 LDB: ============= START OF LOAD BALANCING ============== 10848.3 LDB: Largest compute 5785 load 0.019517 is 16.4% of average load 0.119102 LDB: Average compute 0.001338 is 1.1% of average load 0.119102 LDB: TIME 10848.3 LOAD: AVG 0.119102 MAX 0.164289 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.277 MB LDB: TIME 10848.3 LOAD: AVG 0.119102 MAX 0.164289 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.48 MB LDB: TIME 10848.3 LOAD: AVG 0.119102 MAX 0.164289 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.48 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10848.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10848.3 PRESSURE: 3961000 21.9755 97.2271 -122.68 97.2282 -9.83372 -143.076 -122.68 -143.077 -168.931 GPRESSURE: 3961000 23.7525 26.4707 -91.1796 116.805 88.6445 -122.241 -133.829 -98.02 -166.943 PRESSAVG: 3961000 3.41336 11.4893 -22.6019 11.4893 22.7539 -16.6713 -22.6018 -16.6713 -23.3655 GPRESSAVG: 3961000 3.45005 11.1524 -22.5275 11.4979 22.7632 -16.7105 -22.2386 -16.8858 -23.2767 TIMING: 3961000 CPU: 10846.6, 0.00260179/step Wall: 10846.6, 0.00260179/step, 0.750906 hours remaining, 210.664062 MB of memory in use. ENERGY: 3961000 620.6028 1844.3999 1718.1295 101.1042 -212574.0007 18239.4936 0.0000 0.0000 34576.0765 -155474.1942 299.8617 -190050.2707 -155380.6415 298.8938 -52.2630 -18.1821 561131.1309 0.9339 0.9788 PRESSURE: 3962000 -308.242 146.749 67.1137 146.75 17.1055 -18.3111 67.112 -18.311 -376.576 GPRESSURE: 3962000 -266.063 157.995 16.7339 188.43 -34.4083 74.9715 32.6833 -16.2023 -274.958 PRESSAVG: 3962000 -19.9757 -5.49025 0.193451 -5.49029 16.3467 -17.6595 0.193443 -17.6596 0.0996306 GPRESSAVG: 3962000 -20.1063 -5.2093 0.120608 -5.76652 16.6101 -17.8028 -0.0287141 -17.2895 0.154825 TIMING: 3962000 CPU: 10849.2, 0.00258493/step Wall: 10849.2, 0.00258493/step, 0.745321 hours remaining, 210.804688 MB of memory in use. ENERGY: 3962000 590.7256 1784.7479 1729.1255 102.3941 -211955.6648 17871.4976 0.0000 0.0000 34333.9251 -155543.2491 297.7616 -189877.1742 -155450.9060 299.1116 -222.5709 -191.8100 563181.2881 -1.1765 -1.1138 PRESSURE: 3963000 117.402 133.287 78.748 133.288 -39.2889 60.8668 78.7483 60.8666 -268.065 GPRESSURE: 3963000 153.65 142.393 57.6402 78.1029 -31.2223 7.83341 106.283 69.9553 -220.959 PRESSAVG: 3963000 9.60127 -28.0017 -24.6315 -28.0017 21.5398 17.9215 -24.6315 17.9215 -27.902 GPRESSAVG: 3963000 9.8083 -28.4569 -25.0386 -27.8361 21.686 18.0103 -23.9598 17.582 -28.0487 TIMING: 3963000 CPU: 10851.7, 0.00258561/step Wall: 10851.7, 0.00258561/step, 0.744799 hours remaining, 210.804688 MB of memory in use. ENERGY: 3963000 627.9005 1729.0492 1753.7225 94.9194 -212099.4587 18220.3505 0.0000 0.0000 34222.3883 -155451.1283 296.7943 -189673.5165 -155362.3514 298.5320 -63.3171 -32.8438 561524.3848 1.0797 1.1485 PRESSURE: 3964000 73.2443 -65.8611 -71.9188 -65.8602 121.908 153.75 -71.9191 153.751 431.728 GPRESSURE: 3964000 121.563 -34.3831 -117.997 36.9281 134.679 133.034 -20.3652 155.262 465.835 PRESSAVG: 3964000 11.1302 9.63791 18.1782 9.6379 32.4876 0.808784 18.1782 0.808736 -46.3035 GPRESSAVG: 3964000 11.0577 9.97239 18.2391 9.83263 32.5551 0.956743 17.8267 1.01211 -46.2242 TIMING: 3964000 CPU: 10854.3, 0.00258762/step Wall: 10854.3, 0.00258762/step, 0.744659 hours remaining, 210.804688 MB of memory in use. ENERGY: 3964000 603.3189 1774.5614 1760.9898 99.8672 -212730.7906 18589.5187 0.0000 0.0000 34341.1299 -155561.4047 297.8241 -189902.5346 -155475.5726 299.1590 208.9600 240.6924 558781.5263 -0.8953 -0.8705 LDB: ============= START OF LOAD BALANCING ============== 10858.4 LDB: ============== END OF LOAD BALANCING =============== 10858.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10858.4 LDB: ============= START OF LOAD BALANCING ============== 10858.6 LDB: Largest compute 5843 load 0.019312 is 16.2% of average load 0.119151 LDB: Average compute 0.001332 is 1.1% of average load 0.119151 LDB: TIME 10858.6 LOAD: AVG 0.119151 MAX 0.166813 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.68 MB LDB: TIME 10858.6 LOAD: AVG 0.119151 MAX 0.166813 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: TIME 10858.6 LOAD: AVG 0.119151 MAX 0.166813 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.734 MB LDB: ============== END OF LOAD BALANCING =============== 10858.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10858.6 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: 3965000 -326.421 68.1264 -129.782 68.1261 -251.297 -126.173 -129.783 -126.172 76.1922 GPRESSURE: 3965000 -242.967 45.2543 -238.362 24.7751 -254.196 -125.731 -63.5223 -94.3792 93.7074 PRESSAVG: 3965000 -3.38214 -6.39494 26.2122 -6.39498 -5.65295 6.40015 26.2122 6.40017 14.7548 GPRESSAVG: 3965000 -3.30946 -6.21356 26.3992 -6.39986 -5.80717 5.92828 26.6867 6.63412 14.5958 TIMING: 3965000 CPU: 10856.9, 0.00262476/step Wall: 10856.9, 0.00262476/step, 0.75462 hours remaining, 210.421875 MB of memory in use. ENERGY: 3965000 560.2991 1768.4559 1750.5240 100.8619 -211689.7540 17788.8666 0.0000 0.0000 34560.8952 -155159.8513 299.7300 -189720.7465 -155062.5788 299.3539 -167.1752 -134.4854 561699.0164 1.9066 1.8264 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3965000 PRESSURE: 3966000 -115.837 25.09 129.465 25.0897 148.466 89.7658 129.465 89.766 187.388 GPRESSURE: 3966000 -4.43886 86.9823 123.616 52.436 101.786 34.9245 83.962 84.8553 217.679 PRESSAVG: 3966000 -11.1378 0.313127 7.93403 0.313115 21.2158 26.088 7.93403 26.088 -21.9625 GPRESSAVG: 3966000 -11.0983 0.283272 7.84332 0.172603 21.3555 26.244 8.28771 25.968 -22.2194 TIMING: 3966000 CPU: 10859.5, 0.00259556/step Wall: 10859.5, 0.00259556/step, 0.745502 hours remaining, 210.421875 MB of memory in use. ENERGY: 3966000 611.4208 1801.2834 1755.6863 90.5985 -212490.2170 18433.7042 0.0000 0.0000 34753.4101 -155044.1136 301.3996 -189797.5237 -154943.8015 299.5616 73.3394 105.0087 561680.1740 -3.9615 -3.9874 PRESSURE: 3967000 -2.11873 41.3759 39.8623 41.3753 164.019 -7.24997 39.8639 -7.24854 249.1 GPRESSURE: 3967000 28.3802 95.1559 -11.807 -66.3052 213.222 -64.7163 -13.8032 37.7521 264.401 PRESSAVG: 3967000 -12.0297 5.95468 16.9762 5.9547 13.5901 -6.64738 16.9762 -6.64735 -7.00853 GPRESSAVG: 3967000 -12.1477 5.66975 17.2419 6.36592 13.5065 -6.66865 16.6542 -6.62162 -6.58621 TIMING: 3967000 CPU: 10862.1, 0.00258256/step Wall: 10862.1, 0.00258256/step, 0.74105 hours remaining, 210.421875 MB of memory in use. ENERGY: 3967000 578.7607 1775.9294 1730.9836 112.3918 -212303.1294 18492.9981 0.0000 0.0000 34497.3857 -155114.6801 299.1792 -189612.0658 -155023.8944 299.5597 136.9999 168.6676 561618.3148 -1.8160 -1.7424 PRESSURE: 3968000 -215.45 -48.1521 -88.5466 -48.1533 -150.928 -3.41355 -88.5472 -3.41456 -44.7994 GPRESSURE: 3968000 -242.757 -146.568 -39.9629 -7.01234 -109.234 23.1589 -48.4403 -20.0783 44.7725 PRESSAVG: 3968000 -29.5192 7.60605 11.2648 7.60604 -1.77216 -7.48623 11.2648 -7.48625 39.0171 GPRESSAVG: 3968000 -29.4994 7.41504 11.6697 7.69332 -1.48808 -7.64497 11.0283 -7.50341 38.7545 TIMING: 3968000 CPU: 10864.7, 0.00258249/step Wall: 10864.7, 0.00258249/step, 0.740313 hours remaining, 210.421875 MB of memory in use. ENERGY: 3968000 576.4971 1757.7641 1715.3899 123.9366 -211994.1666 18058.3501 0.0000 0.0000 34655.2104 -155107.0184 300.5480 -189762.2288 -155006.4216 299.8310 -137.0591 -102.4061 565150.8912 2.5752 2.5890 LDB: ============= START OF LOAD BALANCING ============== 10868.7 LDB: ============== END OF LOAD BALANCING =============== 10868.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10868.7 LDB: ============= START OF LOAD BALANCING ============== 10869 LDB: Largest compute 5785 load 0.018680 is 15.7% of average load 0.119108 LDB: Average compute 0.001336 is 1.1% of average load 0.119108 LDB: TIME 10869 LOAD: AVG 0.119108 MAX 0.1655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.125 MB LDB: TIME 10869 LOAD: AVG 0.119108 MAX 0.1655 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: TIME 10869 LOAD: AVG 0.119108 MAX 0.1655 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.332 MB LDB: ============== END OF LOAD BALANCING =============== 10869 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10869 PRESSURE: 3969000 -174.076 63.7498 179.868 63.7507 59.36 -96.6825 179.869 -96.6825 -124.601 GPRESSURE: 3969000 -124.274 69.6046 188.274 -0.380143 96.7857 -17.4332 197.688 -143.127 -104.562 PRESSAVG: 3969000 21.6202 -25.6605 18.8375 -25.6605 -20.8636 -11.8468 18.8376 -11.8468 12.3981 GPRESSAVG: 3969000 21.6361 -25.0204 18.1496 -26.1335 -20.9057 -11.762 18.7184 -12.1609 12.4043 TIMING: 3969000 CPU: 10867.3, 0.00260301/step Wall: 10867.3, 0.00260301/step, 0.745474 hours remaining, 207.507812 MB of memory in use. ENERGY: 3969000 582.4275 1794.8063 1718.5058 91.4983 -211799.0023 17895.7902 0.0000 0.0000 34464.5139 -155251.4603 298.8941 -189715.9742 -155166.6919 299.6171 -79.7721 -44.0166 560378.5324 4.3849 4.3782 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: 3970000 -54.6697 187.413 79.2824 187.412 -78.3409 36.1016 79.2836 36.0991 -244.984 GPRESSURE: 3970000 -7.24563 160.308 53.0949 92.3517 -110.871 15.0581 87.6399 48.9239 -163.012 PRESSAVG: 3970000 -17.9381 -0.837207 16.5736 -0.837203 1.10339 20.5959 16.5736 20.5959 8.90608 GPRESSAVG: 3970000 -18.1259 -0.826849 16.4865 -0.815455 1.11533 20.7148 16.5885 20.9263 8.98727 TIMING: 3970000 CPU: 10870, 0.002662/step Wall: 10870, 0.002662/step, 0.761629 hours remaining, 207.507812 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: 3970000 593.9062 1793.4816 1736.9820 94.0602 -211948.4816 17964.7332 0.0000 0.0000 34514.2788 -155251.0396 299.3257 -189765.3185 -155157.5051 299.5631 -125.9982 -93.7097 561854.1206 -2.6429 -2.6744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3970000 PRESSURE: 3971000 268.556 73.357 -97.8189 73.3576 75.5152 86.8221 -97.8189 86.8228 164.812 GPRESSURE: 3971000 251.526 11.4566 -156.953 47.5717 153.894 132.703 -23.6853 38.9528 209.407 PRESSAVG: 3971000 30.8955 20.7165 -5.03995 20.7165 -18.405 -13.8772 -5.03996 -13.8772 3.97319 GPRESSAVG: 3971000 30.869 20.824 -4.6808 21.1341 -18.267 -14.0872 -4.83644 -13.5619 3.67195 TIMING: 3971000 CPU: 10872.6, 0.00258994/step Wall: 10872.6, 0.00258994/step, 0.740291 hours remaining, 207.507812 MB of memory in use. ENERGY: 3971000 564.1747 1749.0268 1755.4125 93.3863 -212651.4278 18563.1416 0.0000 0.0000 34630.5183 -155295.7677 300.3338 -189926.2860 -155205.4832 299.5394 169.6278 204.9425 559497.2984 5.4879 5.4247 PRESSURE: 3972000 -14.5722 5.65223 -96.7288 5.65186 331.619 -194.061 -96.7287 -194.061 188.068 GPRESSURE: 3972000 7.3043 7.74714 -160.574 -63.5812 341.567 -147.774 -111.488 -219.308 253.955 PRESSAVG: 3972000 17.0882 12.3156 -4.71596 12.3156 -3.80129 25.6464 -4.71592 25.6464 3.84991 GPRESSAVG: 3972000 17.069 12.1779 -4.14553 12.3553 -4.11699 25.7015 -5.31418 25.5157 4.05858 TIMING: 3972000 CPU: 10875.2, 0.00259301/step Wall: 10875.2, 0.00259301/step, 0.740449 hours remaining, 207.507812 MB of memory in use. ENERGY: 3972000 585.8933 1710.8279 1753.7920 91.2473 -212447.9774 18499.9399 0.0000 0.0000 34409.9756 -155396.3015 298.4212 -189806.2770 -155308.1282 299.4876 168.3714 200.9422 561099.2611 5.7123 5.6702 LDB: ============= START OF LOAD BALANCING ============== 10879.2 LDB: ============== END OF LOAD BALANCING =============== 10879.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10879.2 LDB: ============= START OF LOAD BALANCING ============== 10879.5 LDB: Largest compute 5785 load 0.020126 is 16.9% of average load 0.119055 LDB: Average compute 0.001341 is 1.1% of average load 0.119055 LDB: TIME 10879.5 LOAD: AVG 0.119055 MAX 0.163988 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.824 MB LDB: TIME 10879.5 LOAD: AVG 0.119055 MAX 0.163988 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.934 MB LDB: TIME 10879.5 LOAD: AVG 0.119055 MAX 0.163988 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10879.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10879.5 PRESSURE: 3973000 -32.7963 -58.2256 11.5963 -58.2262 98.6423 -51.4908 11.596 -51.4917 5.562 GPRESSURE: 3973000 -40.6885 -100.483 -48.7878 -22.5644 157.177 12.3635 6.84229 -53.9651 58.605 PRESSAVG: 3973000 22.1167 -31.2666 3.07518 -31.2666 -42.766 6.76988 3.07519 6.76987 44.3821 GPRESSAVG: 3973000 21.7653 -31.2665 2.44879 -31.5901 -42.5986 7.17722 3.31738 6.43862 44.5344 TIMING: 3973000 CPU: 10877.8, 0.0025992/step Wall: 10877.8, 0.0025992/step, 0.741495 hours remaining, 210.222656 MB of memory in use. ENERGY: 3973000 593.2771 1730.2387 1740.8706 107.1139 -212579.2665 18341.3904 0.0000 0.0000 34414.2498 -155652.1261 298.4582 -190066.3758 -155564.2115 298.5784 23.8027 58.3646 561109.0181 7.9109 7.9003 PRESSURE: 3974000 -254.137 125.472 214.005 125.472 142.429 -81.6516 214.005 -81.6516 36.7386 GPRESSURE: 3974000 -218.492 96.521 274.208 154.687 147.529 -61.3003 111.284 -78.2579 93.9703 PRESSAVG: 3974000 -11.9657 -20.3805 13.1581 -20.3805 23.1309 18.2993 13.1581 18.2992 -0.135834 GPRESSAVG: 3974000 -12.0505 -20.0883 13.3632 -20.1397 23.2239 18.4247 13.0904 18.0376 -0.30821 TIMING: 3974000 CPU: 10880.3, 0.00258198/step Wall: 10880.3, 0.00258198/step, 0.735865 hours remaining, 210.222656 MB of memory in use. ENERGY: 3974000 616.8907 1775.6762 1739.1390 89.9709 -212195.3530 18213.2215 0.0000 0.0000 34420.2593 -155340.1954 298.5103 -189760.4547 -155253.1361 298.8796 -24.9897 7.6692 561048.5573 3.6765 3.6217 PRESSURE: 3975000 -48.2116 -20.394 219.42 -20.3952 49.4672 92.2085 219.42 92.2076 -232.83 GPRESSURE: 3975000 -17.3661 -15.354 179.56 3.51998 87.164 87.3315 237.622 49.8957 -185.215 PRESSAVG: 3975000 9.9772 17.9224 20.5597 17.9224 27.0718 -19.0752 20.5596 -19.0752 -9.44191 GPRESSAVG: 3975000 9.90611 17.5778 20.0094 17.5647 26.8315 -19.1439 20.7112 -18.7759 -9.25454 TIMING: 3975000 CPU: 10882.9, 0.00257561/step Wall: 10882.9, 0.00257561/step, 0.733334 hours remaining, 210.222656 MB of memory in use. ENERGY: 3975000 595.5128 1771.2977 1718.9272 99.1231 -212207.1668 18121.3298 0.0000 0.0000 34689.1063 -155211.8699 300.8419 -189900.9762 -155117.0508 299.5556 -77.1915 -38.4722 562025.7610 9.2024 9.1610 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3975000 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: 3976000 -125.307 26.2377 80.6522 26.2376 -93.8557 -22.1669 80.6522 -22.1668 -151.746 GPRESSURE: 3976000 -68.7627 63.2389 171.59 30.6896 -41.9024 33.106 36.8654 -74.7115 -169.858 PRESSAVG: 3976000 14.6039 21.2258 4.59685 21.2258 -6.53664 15.4446 4.59683 15.4445 -4.01281 GPRESSAVG: 3976000 14.8559 21.0045 5.0641 21.762 -6.73075 15.9042 4.35973 15.0271 -3.81858 TIMING: 3976000 CPU: 10885.5, 0.0026155/step Wall: 10885.5, 0.0026155/step, 0.743966 hours remaining, 210.222656 MB of memory in use. ENERGY: 3976000 600.2747 1783.9763 1750.7519 96.0215 -212052.1123 18082.7247 0.0000 0.0000 34535.7956 -155202.5676 299.5123 -189738.3631 -155103.1193 299.1923 -123.6362 -93.5077 561728.1265 1.3515 1.4355 LDB: ============= START OF LOAD BALANCING ============== 10889.6 LDB: ============== END OF LOAD BALANCING =============== 10889.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10889.6 LDB: ============= START OF LOAD BALANCING ============== 10889.8 LDB: Largest compute 5785 load 0.018819 is 15.8% of average load 0.119195 LDB: Average compute 0.001335 is 1.1% of average load 0.119195 LDB: TIME 10889.8 LOAD: AVG 0.119195 MAX 0.167506 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.672 MB LDB: TIME 10889.8 LOAD: AVG 0.119195 MAX 0.167506 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 10889.8 LOAD: AVG 0.119195 MAX 0.167506 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10889.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10889.8 PRESSURE: 3977000 -118.081 -76.0255 26.406 -76.0256 -284.235 -164.489 26.406 -164.489 -193.988 GPRESSURE: 3977000 -43.583 -114.943 -55.7784 -34.8358 -306.597 -126.418 55.4425 -96.3952 -142.124 PRESSAVG: 3977000 -15.928 -26.1785 17.9949 -26.1785 7.94039 4.60141 17.9949 4.60145 -2.61732 GPRESSAVG: 3977000 -16.1096 -25.7121 18.268 -26.541 8.37783 4.49299 17.6567 4.97883 -2.67192 TIMING: 3977000 CPU: 10888.1, 0.0025928/step Wall: 10888.1, 0.0025928/step, 0.736787 hours remaining, 208.550781 MB of memory in use. ENERGY: 3977000 605.0197 1816.8836 1760.2447 108.0468 -212098.3903 18000.3359 0.0000 0.0000 34316.9862 -155490.8735 297.6147 -189807.8597 -155395.8760 298.7737 -198.7682 -164.1012 563723.9291 -3.5350 -3.4679 PRESSURE: 3978000 186.915 88.4382 -84.2372 88.4374 71.569 -161.107 -84.238 -161.105 24.3483 GPRESSURE: 3978000 225.887 40.8226 -19.4537 74.8249 133.197 -144.114 -146.118 -68.9403 18.9113 PRESSAVG: 3978000 38.7399 -7.72974 4.17373 -7.72974 -18.549 -23.5477 4.17373 -23.5477 -16.7104 GPRESSAVG: 3978000 38.628 -7.51096 3.88473 -7.7592 -18.8755 -23.7148 4.58576 -23.7725 -16.7137 TIMING: 3978000 CPU: 10890.7, 0.0025854/step Wall: 10890.7, 0.0025854/step, 0.733965 hours remaining, 208.753906 MB of memory in use. ENERGY: 3978000 585.4060 1777.5885 1727.1676 105.2878 -212380.0534 18377.8434 0.0000 0.0000 34515.7448 -155291.0152 299.3384 -189806.7600 -155195.6367 299.1121 94.2776 125.9985 561277.0830 1.1602 1.0129 PRESSURE: 3979000 -9.69568 73.1748 160.211 73.175 -431.647 -20.3271 160.212 -20.3269 -293.503 GPRESSURE: 3979000 -1.78094 75.6232 109.051 57.388 -371.008 -3.0509 132.508 -27.8172 -267.83 PRESSAVG: 3979000 20.5785 4.40552 40.7639 4.40555 -28.8187 -3.22257 40.7639 -3.22255 8.34485 GPRESSAVG: 3979000 20.4802 4.41356 40.3828 4.25841 -28.7483 -3.32209 40.7882 -2.54244 8.17121 TIMING: 3979000 CPU: 10893.3, 0.00258103/step Wall: 10893.3, 0.00258103/step, 0.732009 hours remaining, 208.753906 MB of memory in use. ENERGY: 3979000 590.5100 1810.2271 1721.1450 103.6620 -211970.8749 17949.1960 0.0000 0.0000 34637.2867 -155158.8482 300.3925 -189796.1349 -155060.9818 300.1014 -244.9485 -213.5397 563034.4620 0.0349 -0.0323 PRESSURE: 3980000 -168.462 -123.141 -142.19 -123.141 -172.267 -43.0593 -142.188 -43.0598 -74.0234 GPRESSURE: 3980000 -149.178 -46.0068 -78.4917 -192.723 -124.555 -82.5729 -192.659 -22.8718 -42.424 PRESSAVG: 3980000 36.4485 -9.64109 11.0324 -9.64101 -57.8343 -11.8803 11.0324 -11.8804 1.47423 GPRESSAVG: 3980000 36.2696 -9.52718 11.5931 -10.2152 -58.254 -11.6519 10.9291 -12.4708 1.91945 TIMING: 3980000 CPU: 10895.9, 0.00257381/step Wall: 10895.9, 0.00257381/step, 0.729245 hours remaining, 208.753906 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: 3980000 624.5912 1761.5238 1728.4736 101.8995 -211839.2791 18023.6281 0.0000 0.0000 34443.7065 -155155.4565 298.7137 -189599.1630 -155061.9705 300.1005 -138.2506 -105.3858 562155.9104 -6.6372 -6.6883 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3980000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 3980000 WRITING COORDINATES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 3980000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10899.9 LDB: ============== END OF LOAD BALANCING =============== 10899.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10899.9 LDB: ============= START OF LOAD BALANCING ============== 10900.2 LDB: Largest compute 5843 load 0.019673 is 16.5% of average load 0.119107 LDB: Average compute 0.001333 is 1.1% of average load 0.119107 LDB: TIME 10900.2 LOAD: AVG 0.119107 MAX 0.164204 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.066 MB LDB: TIME 10900.2 LOAD: AVG 0.119107 MAX 0.164204 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: TIME 10900.2 LOAD: AVG 0.119107 MAX 0.164204 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.27 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10900.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10900.2 PRESSURE: 3981000 141.099 -125.048 -75.9558 -125.048 167.544 -4.27586 -75.955 -4.27541 102.961 GPRESSURE: 3981000 185.067 -76.3282 -38.6216 -101.482 222.801 -62.738 -66.2667 50.3355 101.833 PRESSAVG: 3981000 23.3162 0.972326 -28.618 0.972352 -47.9914 10.079 -28.618 10.079 16.4919 GPRESSAVG: 3981000 23.2301 0.331139 -29.164 1.47107 -47.9999 9.75308 -28.5058 10.2243 16.1048 TIMING: 3981000 CPU: 10898.5, 0.00260416/step Wall: 10898.5, 0.00260416/step, 0.737122 hours remaining, 209.445312 MB of memory in use. ENERGY: 3981000 588.2364 1746.4658 1724.9223 102.0049 -212617.5233 18462.5054 0.0000 0.0000 34389.7710 -155603.6175 298.2459 -189993.3885 -155504.1511 298.9647 137.2014 169.9001 560027.8587 -2.7278 -2.8883 PRESSURE: 3982000 -65.463 19.1735 96.7776 19.1732 42.7655 8.7028 96.7776 8.70454 38.1394 GPRESSURE: 3982000 22.6875 110.464 108.043 -59.8104 86.896 -19.9345 103.857 -22.2339 4.7009 PRESSAVG: 3982000 -18.0558 30.4596 7.40525 30.4596 -7.27791 -3.45029 7.40526 -3.45029 25.9095 GPRESSAVG: 3982000 -17.9696 31.1296 7.9781 30.1697 -7.29524 -3.3464 7.39908 -3.71296 25.7457 TIMING: 3982000 CPU: 10901, 0.00257743/step Wall: 10901, 0.00257743/step, 0.72884 hours remaining, 209.515625 MB of memory in use. ENERGY: 3982000 597.0789 1767.1874 1723.4143 109.9956 -212447.5610 18271.4219 0.0000 0.0000 34283.6148 -155694.8481 297.3253 -189978.4629 -155595.6806 298.7970 5.1473 38.0948 560474.9622 0.1919 0.1603 PRESSURE: 3983000 112.733 -71.3262 71.8968 -71.3259 -75.8489 95.0299 71.898 95.0293 -209.938 GPRESSURE: 3983000 162.803 -60.0414 83.2278 -159.283 -22.3928 102.537 166.472 176.988 -207.73 PRESSAVG: 3983000 6.60797 19.2511 -13.8548 19.251 -2.51972 31.2076 -13.8548 31.2076 11.698 GPRESSAVG: 3983000 6.39564 19.0606 -13.983 18.722 -2.38403 31.4887 -13.8202 30.6654 11.7556 TIMING: 3983000 CPU: 10903.6, 0.00257523/step Wall: 10903.6, 0.00257523/step, 0.727503 hours remaining, 209.515625 MB of memory in use. ENERGY: 3983000 565.4690 1754.0005 1729.5120 95.5463 -212249.9759 18178.7392 0.0000 0.0000 34429.2249 -155497.4840 298.5881 -189926.7089 -155402.8209 298.4203 -57.6847 -22.4401 563065.3891 5.2621 5.2557 PRESSURE: 3984000 -215.495 19.7463 14.5118 19.7478 93.134 -14.5053 14.511 -14.5032 -14.1022 GPRESSURE: 3984000 -149.167 -21.7633 35.8926 20.649 132.204 -59.9133 -35.6796 -50.8422 -19.2425 PRESSAVG: 3984000 8.04197 0.42792 14.082 0.427901 -5.4815 -7.61587 14.0819 -7.61587 1.45034 GPRESSAVG: 3984000 8.0832 0.161763 13.779 1.24741 -5.7799 -7.326 14.2019 -7.52805 1.42712 TIMING: 3984000 CPU: 10906.2, 0.00257492/step Wall: 10906.2, 0.00257492/step, 0.726698 hours remaining, 209.515625 MB of memory in use. ENERGY: 3984000 588.2445 1779.7785 1712.5396 104.4085 -212231.1313 18030.7877 0.0000 0.0000 34535.8430 -155479.5296 299.5127 -190015.3725 -155380.3615 299.0099 -45.4879 -12.0685 560130.8996 1.3369 1.2435 LDB: ============= START OF LOAD BALANCING ============== 10910.2 LDB: ============== END OF LOAD BALANCING =============== 10910.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10910.2 LDB: ============= START OF LOAD BALANCING ============== 10910.5 LDB: Largest compute 5843 load 0.018839 is 15.8% of average load 0.119056 LDB: Average compute 0.001336 is 1.1% of average load 0.119056 LDB: TIME 10910.5 LOAD: AVG 0.119056 MAX 0.166974 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.992 MB LDB: TIME 10910.5 LOAD: AVG 0.119056 MAX 0.166974 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 10910.5 LOAD: AVG 0.119056 MAX 0.166974 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: ============== END OF LOAD BALANCING =============== 10910.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10910.5 PRESSURE: 3985000 -140.333 149.052 -106.771 149.052 -57.9233 -91.1677 -106.77 -91.1675 140.779 GPRESSURE: 3985000 -162.204 96.3323 -53.8679 139.136 -44.6082 52.133 -177.515 -126.871 240.531 PRESSAVG: 3985000 23.8793 23.5715 3.40805 23.5714 5.13892 17.5242 3.40804 17.5242 -12.4046 GPRESSAVG: 3985000 23.7225 23.9777 3.8696 22.6873 5.57309 17.5247 3.07884 17.6762 -12.8331 TIMING: 3985000 CPU: 10908.8, 0.00260426/step Wall: 10908.8, 0.00260426/step, 0.734257 hours remaining, 208.480469 MB of memory in use. ENERGY: 3985000 635.9680 1733.1055 1764.7114 116.1117 -212292.5692 18344.6705 0.0000 0.0000 34247.8022 -155450.2000 297.0147 -189698.0022 -155366.4442 298.4435 -19.1591 11.2394 562804.9208 5.5379 5.4875 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 -81.4246 -52.5416 167.42 -52.5411 69.8672 -137.565 167.42 -137.565 118.937 GPRESSURE: 3986000 -16.3721 -46.5221 156.852 -41.7473 48.1061 -80.1272 144.385 -151.456 169.943 PRESSAVG: 3986000 1.89185 -9.89162 25.5041 -9.89162 -14.2687 -19.3289 25.5041 -19.329 -8.03894 GPRESSAVG: 3986000 2.07071 -9.96675 25.5396 -9.66789 -14.5733 -19.5277 25.7712 -19.1941 -8.00948 TIMING: 3986000 CPU: 10911.4, 0.00262227/step Wall: 10911.4, 0.00262227/step, 0.738606 hours remaining, 208.480469 MB of memory in use. ENERGY: 3986000 615.5935 1740.2285 1721.9411 98.4391 -212569.9074 18347.7759 0.0000 0.0000 34399.7126 -155646.2168 298.3321 -190045.9294 -155546.4120 299.1203 35.7931 67.2257 560687.1058 -6.8053 -6.8374 PRESSURE: 3987000 -71.7238 -37.0176 112.056 -37.017 -230.296 -20.4876 112.057 -20.4872 78.0212 GPRESSURE: 3987000 -94.2957 -43.6345 121.337 -11.5062 -147.666 15.3838 89.2265 21.234 122.866 PRESSAVG: 3987000 36.1972 5.6838 1.95055 5.68382 -27.2145 20.3547 1.95059 20.3547 5.21386 GPRESSAVG: 3987000 36.0815 5.94754 1.13513 5.25886 -26.9933 20.243 2.54212 20.3477 5.38881 TIMING: 3987000 CPU: 10914, 0.00257345/step Wall: 10914, 0.00257345/step, 0.72414 hours remaining, 208.480469 MB of memory in use. ENERGY: 3987000 583.0739 1792.3302 1728.9819 105.3987 -211647.7778 17838.2072 0.0000 0.0000 34342.6257 -155257.1602 297.8371 -189599.7860 -155175.3453 298.8317 -74.6662 -39.6983 560732.9781 4.7322 4.8257 PRESSURE: 3988000 1.98941 139.381 -10.7909 139.382 172.029 10.7837 -10.7905 10.7836 54.919 GPRESSURE: 3988000 78.9496 145.44 88.4515 240.553 188.153 7.16007 -26.7346 49.7744 75.2955 PRESSAVG: 3988000 2.21027 -16.656 6.1947 -16.656 -23.1313 21.312 6.19473 21.312 16.664 GPRESSAVG: 3988000 2.3698 -16.57 6.29689 -16.4831 -23.1437 21.5926 6.02578 21.4016 16.9048 TIMING: 3988000 CPU: 10916.6, 0.00256526/step Wall: 10916.6, 0.00256526/step, 0.721122 hours remaining, 208.480469 MB of memory in use. ENERGY: 3988000 579.5265 1747.0692 1710.6262 118.5236 -212447.6458 18354.0632 0.0000 0.0000 34484.5868 -155453.2503 299.0682 -189937.8371 -155361.6925 299.1005 76.3124 114.1326 562031.0267 -1.4190 -1.2897 LDB: ============= START OF LOAD BALANCING ============== 10920.6 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10920.6 LDB: =============== DONE WITH MIGRATION ================ 10920.6 LDB: ============= START OF LOAD BALANCING ============== 10920.8 LDB: Largest compute 5843 load 0.019653 is 16.5% of average load 0.119137 LDB: Average compute 0.001337 is 1.1% of average load 0.119137 LDB: TIME 10920.9 LOAD: AVG 0.119137 MAX 0.16424 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.285 MB LDB: TIME 10920.9 LOAD: AVG 0.119137 MAX 0.16424 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.285 MB LDB: TIME 10920.9 LOAD: AVG 0.119137 MAX 0.16424 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.285 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10920.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10920.9 PRESSURE: 3989000 -187.777 -2.1133 -131.955 -2.11371 -75.73 37.8849 -131.954 37.8821 329.704 GPRESSURE: 3989000 -93.6132 29.0093 -153.359 -18.9215 -38.3032 95.1826 -128.713 -66.6916 300.605 PRESSAVG: 3989000 -25.7674 -6.3312 20.8745 -6.33118 5.02853 53.1771 20.8745 53.1771 30.132 GPRESSAVG: 3989000 -25.5888 -6.4388 20.8351 -6.13772 5.08154 52.9065 20.6456 53.1165 30.1171 TIMING: 3989000 CPU: 10919.2, 0.00259095/step Wall: 10919.2, 0.00259095/step, 0.727624 hours remaining, 209.132812 MB of memory in use. ENERGY: 3989000 590.0333 1751.3403 1693.2185 91.0849 -212630.2882 18440.3121 0.0000 0.0000 34672.0879 -155392.2111 300.6943 -190064.2990 -155297.1680 298.7430 22.0657 56.2295 561710.3285 3.1310 3.2033 PRESSURE: 3990000 28.8998 -261.971 -5.10222 -261.972 64.3741 -127.004 -5.10262 -127.005 155.457 GPRESSURE: 3990000 94.907 -117.143 -4.70296 -294.443 65.1216 -123.384 20.4045 -90.4259 171.338 PRESSAVG: 3990000 -25.5983 -10.0211 -2.83156 -10.0211 -20.5547 19.942 -2.83157 19.9421 35.3998 GPRESSAVG: 3990000 -25.4142 -10.3754 -2.55215 -10.2105 -20.8806 20.0768 -2.9738 20.2477 35.5346 TIMING: 3990000 CPU: 10921.7, 0.00258248/step Wall: 10921.7, 0.00258248/step, 0.724529 hours remaining, 209.132812 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: 3990000 580.4594 1800.4095 1726.0987 101.6360 -212582.7426 18429.8197 0.0000 0.0000 34436.5055 -155507.8136 298.6512 -189944.3191 -155411.0530 298.4569 82.9102 110.4555 561777.1557 -3.5844 -3.5867 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 3990000 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: 3991000 169.852 39.5255 10.3158 39.5253 95.3671 -16.5755 10.3162 -16.5741 -44.2993 GPRESSURE: 3991000 190.905 26.5898 -41.4697 -4.31166 130.425 16.738 98.2086 -16.6969 -13.8942 PRESSAVG: 3991000 14.0559 -2.96633 34.9677 -2.96629 -21.4429 -3.54588 34.9676 -3.54587 -15.2817 GPRESSAVG: 3991000 13.7431 -3.05643 34.6139 -2.67077 -21.0876 -3.22792 34.9516 -3.85509 -15.4241 TIMING: 3991000 CPU: 10924.3, 0.00260651/step Wall: 10924.3, 0.00260651/step, 0.730547 hours remaining, 209.257812 MB of memory in use. ENERGY: 3991000 568.1027 1786.0620 1712.6361 100.6195 -211920.1545 18372.6018 0.0000 0.0000 34374.3142 -155005.8182 298.1119 -189380.1324 -154923.4262 299.7112 73.6400 102.4787 561813.6211 -7.5562 -7.5896 PRESSURE: 3992000 -7.96348 -21.1424 -14.6161 -21.1429 -84.2225 -73.1903 -14.6153 -73.1909 -235.806 GPRESSURE: 3992000 11.3506 -31.0223 -77.2952 16.1781 -45.664 -13.8891 42.324 -172.795 -195.391 PRESSAVG: 3992000 49.1239 -1.54853 -15.9908 -1.54854 -8.38023 -12.1007 -15.9908 -12.1007 -47.129 GPRESSAVG: 3992000 49.312 -1.36823 -16.3335 -1.87708 -8.50275 -12.1933 -15.866 -11.6922 -47.1649 TIMING: 3992000 CPU: 10926.9, 0.00256887/step Wall: 10926.9, 0.00256888/step, 0.719285 hours remaining, 209.257812 MB of memory in use. ENERGY: 3992000 628.2647 1768.0386 1722.2382 106.8004 -211932.9141 18124.0272 0.0000 0.0000 34531.8171 -155051.7281 299.4778 -189583.5451 -154964.4137 299.4676 -109.3307 -76.5682 562361.6334 -2.1284 -2.1186 LDB: ============= START OF LOAD BALANCING ============== 10930.9 LDB: ============== END OF LOAD BALANCING =============== 10930.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10930.9 LDB: ============= START OF LOAD BALANCING ============== 10931.2 LDB: Largest compute 5843 load 0.019895 is 16.7% of average load 0.119065 LDB: Average compute 0.001344 is 1.1% of average load 0.119065 LDB: TIME 10931.2 LOAD: AVG 0.119065 MAX 0.164144 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.09 MB LDB: TIME 10931.2 LOAD: AVG 0.119065 MAX 0.164144 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.293 MB LDB: TIME 10931.2 LOAD: AVG 0.119065 MAX 0.164144 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.293 MB LDB: ============== END OF LOAD BALANCING =============== 10931.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10931.2 PRESSURE: 3993000 -129.214 -148.703 -102.986 -148.703 -73.5639 40.0533 -102.986 40.0531 -367.363 GPRESSURE: 3993000 -103.334 -158.323 -130.715 -241.477 -112.796 60.3152 -96.6961 21.419 -256.496 PRESSAVG: 3993000 -2.21678 4.61131 14.0311 4.61129 14.5904 3.70321 14.0312 3.70326 -19.1667 GPRESSAVG: 3993000 -2.18476 4.49867 14.3612 4.78736 14.8526 3.49419 14.0946 3.83501 -19.3715 TIMING: 3993000 CPU: 10929.5, 0.00258167/step Wall: 10929.5, 0.00258167/step, 0.722151 hours remaining, 207.910156 MB of memory in use. ENERGY: 3993000 648.0837 1804.2638 1743.3784 89.8038 -212173.3556 17998.5728 0.0000 0.0000 34479.4190 -155409.8341 299.0234 -189889.2531 -155312.7679 299.4237 -190.0467 -157.5418 561123.4758 -2.2644 -2.2345 PRESSURE: 3994000 -227.417 -0.256031 -106.778 -0.255695 170.926 -114.244 -106.778 -114.244 -36.6377 GPRESSURE: 3994000 -200.146 -24.0067 -55.0417 -14.5592 207.632 -179.207 -166.993 -56.2297 -8.46375 PRESSAVG: 3994000 17.7104 23.7726 8.73395 23.7726 -13.3008 2.08011 8.73396 2.08006 -3.76733 GPRESSAVG: 3994000 17.8206 24.0951 9.13866 23.6677 -13.2684 2.30547 8.67087 2.11196 -3.8736 TIMING: 3994000 CPU: 10932.1, 0.00256469/step Wall: 10932.1, 0.00256469/step, 0.71669 hours remaining, 207.910156 MB of memory in use. ENERGY: 3994000 621.7774 1838.4415 1720.5478 108.1106 -212407.7413 18253.0233 0.0000 0.0000 34440.6139 -155425.2267 298.6869 -189865.8406 -155339.1849 299.1883 -31.0430 -0.3258 560931.4813 0.2141 0.2262 PRESSURE: 3995000 -36.8593 -173.72 -7.41506 -173.719 157.404 89.7581 -7.41508 89.758 112.909 GPRESSURE: 3995000 6.67367 -109.593 78.0592 -265.211 194.304 57.6264 -63.1906 97.023 115.616 PRESSAVG: 3995000 4.83363 -5.57511 -42.7777 -5.57515 13.8751 -5.80752 -42.7777 -5.80751 -3.8416 GPRESSAVG: 3995000 4.8444 -5.57806 -43.3708 -6.05983 13.7093 -6.03084 -43.2633 -5.51065 -3.69334 TIMING: 3995000 CPU: 10934.6, 0.00256092/step Wall: 10934.6, 0.00256092/step, 0.714924 hours remaining, 207.910156 MB of memory in use. ENERGY: 3995000 608.4920 1794.9591 1719.5064 94.4552 -212471.0928 18344.3920 0.0000 0.0000 34463.4625 -155445.8257 298.8850 -189909.2882 -155347.3497 299.2155 77.8179 105.5313 560030.8843 4.9557 4.9535 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 6.91363 -80.3638 -106.888 -80.3626 -9.17608 -53.3565 -106.889 -53.3548 -417.894 GPRESSURE: 3996000 -8.80186 -99.3119 -99.3351 20.0814 30.8941 -26.3719 -82.1852 -47.8562 -350.118 PRESSAVG: 3996000 -10.8224 4.34991 -7.80199 4.3499 31.4662 -22.2864 -7.80198 -22.2864 -13.6458 GPRESSAVG: 3996000 -11.0763 4.4139 -7.94502 4.57434 31.2359 -21.8209 -7.07883 -22.7254 -13.3091 TIMING: 3996000 CPU: 10937.2, 0.00258104/step Wall: 10937.2, 0.00258104/step, 0.719824 hours remaining, 207.910156 MB of memory in use. ENERGY: 3996000 618.3134 1767.5505 1755.2273 96.0584 -212230.3947 18199.5605 0.0000 0.0000 34551.6486 -155242.0360 299.6498 -189793.6847 -155148.3199 299.2659 -140.0523 -109.3419 563910.1727 2.3327 2.2835 LDB: ============= START OF LOAD BALANCING ============== 10941.2 LDB: ============== END OF LOAD BALANCING =============== 10941.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10941.2 LDB: ============= START OF LOAD BALANCING ============== 10941.5 LDB: Largest compute 5843 load 0.020162 is 16.9% of average load 0.119052 LDB: Average compute 0.001346 is 1.1% of average load 0.119052 LDB: TIME 10941.5 LOAD: AVG 0.119052 MAX 0.164511 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.387 MB LDB: TIME 10941.5 LOAD: AVG 0.119052 MAX 0.164511 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: TIME 10941.5 LOAD: AVG 0.119052 MAX 0.164511 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: ============== END OF LOAD BALANCING =============== 10941.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10941.5 PRESSURE: 3997000 -277.763 39.5236 159.935 39.5223 -328.861 12.9256 159.936 12.926 -312.525 GPRESSURE: 3997000 -210.162 -41.6873 166.792 96.2015 -313.341 22.9516 102.308 5.54192 -297.82 PRESSAVG: 3997000 25.8031 2.75712 -18.782 2.75711 -10.641 -18.0481 -18.782 -18.0481 -12.0727 GPRESSAVG: 3997000 25.6916 2.56341 -18.85 2.81987 -10.2997 -17.9399 -19.0474 -17.7038 -12.4791 TIMING: 3997000 CPU: 10939.8, 0.00258113/step Wall: 10939.8, 0.00258113/step, 0.719131 hours remaining, 209.906250 MB of memory in use. ENERGY: 3997000 623.3765 1779.7969 1762.0235 113.0904 -211632.8171 17643.2374 0.0000 0.0000 34320.2894 -155391.0030 297.6433 -189711.2923 -155304.8114 299.6022 -306.3830 -273.7746 561102.9448 1.0298 0.9709 PRESSURE: 3998000 -194.65 186.615 -157.376 186.615 -180.129 -16.587 -157.377 -16.5869 -174.451 GPRESSURE: 3998000 -150.249 163.889 -152.009 262.506 -174.382 18.5897 -146.426 4.59729 -120.719 PRESSAVG: 3998000 21.3477 1.73527 -2.72387 1.73526 9.20256 -2.38365 -2.72381 -2.3837 -12.8609 GPRESSAVG: 3998000 21.4946 1.53276 -2.65912 1.84128 9.10266 -2.79081 -2.63318 -2.49757 -13.0895 TIMING: 3998000 CPU: 10942.3, 0.00255817/step Wall: 10942.3, 0.00255817/step, 0.712023 hours remaining, 209.906250 MB of memory in use. ENERGY: 3998000 615.6846 1801.9236 1737.9932 94.3093 -212314.2959 18097.1322 0.0000 0.0000 34446.5543 -155520.6986 298.7384 -189967.2530 -155426.5743 299.5111 -183.0768 -148.4503 562850.2881 5.8965 5.8359 PRESSURE: 3999000 90.5126 -43.0851 -72.4384 -43.0854 -58.9086 -168.903 -72.4389 -168.905 96.5037 GPRESSURE: 3999000 162.76 -84.5774 -132.839 -67.0468 -47.3956 -207.996 -51.4192 -191.945 117.184 PRESSAVG: 3999000 6.44418 2.98196 1.38115 2.98199 -14.9459 -26.7065 1.38112 -26.7065 22.2193 GPRESSAVG: 3999000 6.49621 2.84976 1.45703 2.56866 -14.8157 -26.6162 0.928166 -26.9666 22.2709 TIMING: 3999000 CPU: 10944.9, 0.0025681/step Wall: 10944.9, 0.0025681/step, 0.714075 hours remaining, 209.906250 MB of memory in use. ENERGY: 3999000 595.5068 1832.0426 1711.0884 88.0513 -211773.7925 18030.8397 0.0000 0.0000 34491.5670 -155024.6967 299.1288 -189516.2637 -154923.7445 299.3922 42.7026 77.5163 561212.6674 4.5725 4.6504 PRESSURE: 4000000 -2.40452 122.166 52.2458 122.165 109.002 56.0332 52.2453 56.0345 194.867 GPRESSURE: 4000000 34.5121 141.214 100.002 50.5551 169.071 -41.326 33.5626 -21.6025 195.622 PRESSAVG: 4000000 -10.2716 -6.97984 2.58935 -6.97981 -25.2163 -10.7643 2.58938 -10.7644 30.6886 GPRESSAVG: 4000000 -10.2981 -6.72424 2.51186 -6.65159 -25.4988 -11.0772 2.53245 -10.0246 30.8365 TIMING: 4000000 CPU: 10947.5, 0.0025691/step Wall: 10947.5, 0.0025691/step, 0.713638 hours remaining, 209.906250 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: 4000000 614.4894 1791.5188 1739.6609 89.1637 -212207.6274 18338.6072 0.0000 0.0000 34704.6550 -154929.5324 300.9768 -189634.1874 -154841.4500 300.0322 100.4883 133.0683 562076.4546 -1.5998 -1.6534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4000000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4000000 WRITING COORDINATES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4000000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 10951.6 LDB: ============== END OF LOAD BALANCING =============== 10951.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10951.6 LDB: ============= START OF LOAD BALANCING ============== 10951.8 LDB: Largest compute 5832 load 0.019630 is 16.5% of average load 0.119061 LDB: Average compute 0.001345 is 1.1% of average load 0.119061 LDB: TIME 10951.8 LOAD: AVG 0.119061 MAX 0.163396 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 10951.8 LOAD: AVG 0.119061 MAX 0.163396 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: TIME 10951.8 LOAD: AVG 0.119061 MAX 0.163396 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.777 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 10951.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10951.8 PRESSURE: 4001000 -134.978 110.942 57.9246 110.943 -72.4927 111.055 57.9261 111.054 103.384 GPRESSURE: 4001000 -95.1253 187.495 -26.9958 20.985 -40.044 65.8462 75.767 130.147 125.385 PRESSAVG: 4001000 21.2676 11.9172 10.9083 11.9172 -15.4651 6.21855 10.9084 6.21859 13.0846 GPRESSAVG: 4001000 21.388 12.076 11.0634 11.7713 -15.2713 6.57762 10.9504 6.14922 12.4918 TIMING: 4001000 CPU: 10950.1, 0.00262083/step Wall: 10950.1, 0.00262083/step, 0.727279 hours remaining, 209.046875 MB of memory in use. ENERGY: 4001000 629.2656 1795.0815 1726.8929 104.4355 -211957.4009 18092.8294 0.0000 0.0000 34751.7488 -154857.1472 301.3852 -189608.8961 -154763.0472 300.6381 -34.6953 -3.2613 560382.0340 6.2957 6.2028 PRESSURE: 4002000 258.218 66.6585 58.6194 66.6592 8.66819 53.5184 58.6183 53.5178 221.93 GPRESSURE: 4002000 264.338 41.577 76.3869 143.289 56.5971 62.1162 83.6619 1.77531 259.2 PRESSAVG: 4002000 42.2894 28.5663 -16.7715 28.5663 -45.093 -4.65269 -16.7715 -4.65269 -3.18223 GPRESSAVG: 4002000 41.9239 28.1132 -16.2056 28.6437 -45.2969 -4.76126 -16.8875 -4.68466 -2.56937 TIMING: 4002000 CPU: 10952.6, 0.00255543/step Wall: 10952.6, 0.00255543/step, 0.708423 hours remaining, 209.046875 MB of memory in use. ENERGY: 4002000 573.3155 1794.9573 1765.6716 103.9408 -212120.0590 18315.7754 0.0000 0.0000 34519.8849 -155046.5135 299.3743 -189566.3984 -154960.1116 300.7045 162.9387 193.3781 561886.3538 -1.9953 -1.9808 PRESSURE: 4003000 -73.3587 97.2619 5.18274 97.2614 -181.56 -19.6756 5.18277 -19.6774 -253.731 GPRESSURE: 4003000 13.1393 77.719 -39.7597 85.6427 -216.22 -50.2731 -34.8026 44.8005 -212.343 PRESSAVG: 4003000 50.8417 52.4879 -20.321 52.4879 -6.30074 6.95486 -20.321 6.95482 -29.9632 GPRESSAVG: 4003000 51.0678 52.8266 -20.9263 52.735 -6.5325 6.93334 -20.5059 7.14165 -30.1505 TIMING: 4003000 CPU: 10955.2, 0.00256703/step Wall: 10955.2, 0.00256703/step, 0.710925 hours remaining, 209.046875 MB of memory in use. ENERGY: 4003000 608.1305 1745.5137 1731.4213 108.3533 -211931.2598 17904.0504 0.0000 0.0000 34384.7581 -155449.0325 298.2025 -189833.7905 -155358.4759 299.7373 -169.5502 -138.4746 561954.2678 4.8593 4.7949 PRESSURE: 4004000 -52.1523 -41.264 -139.284 -41.2655 51.3711 -155.715 -139.284 -155.716 -192.613 GPRESSURE: 4004000 -14.7016 -59.5852 -172.116 -145.339 67.099 -200.583 -198.869 -175.8 -144.977 PRESSAVG: 4004000 17.1385 -4.28612 -26.1811 -4.28615 -0.330532 9.64729 -26.1811 9.64734 -21.8553 GPRESSAVG: 4004000 17.1444 -4.16471 -26.5057 -4.60179 -0.326798 9.51164 -26.0021 9.50488 -21.8066 TIMING: 4004000 CPU: 10957.8, 0.00256188/step Wall: 10957.8, 0.00256188/step, 0.708786 hours remaining, 209.046875 MB of memory in use. ENERGY: 4004000 608.0057 1838.4891 1740.5356 90.1682 -212574.8282 18316.3993 0.0000 0.0000 34447.7006 -155533.5297 298.7483 -189981.2303 -155436.4885 298.7852 -64.4648 -30.8600 560061.1268 -1.6825 -1.6630 LDB: ============= START OF LOAD BALANCING ============== 10961.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 10961.8 LDB: =============== DONE WITH MIGRATION ================ 10961.8 LDB: ============= START OF LOAD BALANCING ============== 10962.1 LDB: Largest compute 5843 load 0.019129 is 16.1% of average load 0.119099 LDB: Average compute 0.001346 is 1.1% of average load 0.119099 LDB: TIME 10962.1 LOAD: AVG 0.119099 MAX 0.165312 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.438 MB LDB: TIME 10962.1 LOAD: AVG 0.119099 MAX 0.165312 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.508 MB LDB: TIME 10962.1 LOAD: AVG 0.119099 MAX 0.165312 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.508 MB LDB: ============== END OF LOAD BALANCING =============== 10962.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10962.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4005000 WRITING COORDINATES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4005000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4005000 -102.846 -31.8843 33.47 -31.8842 -88.1733 -35.3552 33.4697 -35.3566 -92.5321 GPRESSURE: 4005000 -115.787 -82.9487 50.4803 7.35359 -63.6365 -46.3517 37.6832 10.8703 -15.9556 PRESSAVG: 4005000 7.55118 10.5698 4.86325 10.5698 4.38239 -28.8872 4.86324 -28.8872 -9.21586 GPRESSAVG: 4005000 7.80302 9.99835 5.25424 10.5482 4.06226 -28.5271 4.70376 -28.9086 -9.27984 TIMING: 4005000 CPU: 10960.4, 0.00264489/step Wall: 10960.4, 0.00264489/step, 0.731018 hours remaining, 210.089844 MB of memory in use. ENERGY: 4005000 592.5980 1765.8234 1739.8321 97.5094 -212198.0857 18031.0618 0.0000 0.0000 34303.1342 -155668.1268 297.4946 -189971.2611 -155570.2235 298.3839 -94.5172 -65.1265 562393.0220 0.9059 0.8618 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4005000 PRESSURE: 4006000 -113.526 160.876 -26.8222 160.877 132.956 -14.453 -26.8221 -14.4535 72.1986 GPRESSURE: 4006000 -41.6221 261.342 43.6986 103.377 231.52 -34.97 -68.7946 78.238 7.73555 PRESSAVG: 4006000 -11.6436 8.95931 -4.87172 8.95935 -4.02976 7.38173 -4.87173 7.38176 4.75102 GPRESSAVG: 4006000 -11.9074 9.52969 -4.98329 8.91619 -4.12685 7.18757 -4.94622 7.56487 4.97327 TIMING: 4006000 CPU: 10963, 0.0025649/step Wall: 10963, 0.0025649/step, 0.708199 hours remaining, 210.089844 MB of memory in use. ENERGY: 4006000 609.4905 1804.2267 1696.6579 95.5203 -212046.7175 18188.1453 0.0000 0.0000 34370.2227 -155282.4541 298.0764 -189652.6768 -155181.9699 298.9335 30.5427 65.8778 560780.3022 -3.6408 -3.6870 PRESSURE: 4007000 -75.4487 33.5402 52.5664 33.5408 -345.759 -55.3212 52.5666 -55.3217 -2.28349 GPRESSURE: 4007000 -63.5595 127.843 101.01 -35.4635 -276.242 -54.6284 28.6618 -28.3882 20.2785 PRESSAVG: 4007000 44.9527 19.084 -32.6865 19.084 -18.5657 -19.8829 -32.6866 -19.8829 -15.3629 GPRESSAVG: 4007000 44.7646 18.7172 -33.0118 19.5331 -18.6078 -19.7419 -32.4733 -20.0328 -15.2012 TIMING: 4007000 CPU: 10965.5, 0.00255433/step Wall: 10965.5, 0.00255433/step, 0.704569 hours remaining, 210.089844 MB of memory in use. ENERGY: 4007000 594.0210 1779.3128 1737.6094 101.0788 -212197.6126 18135.2202 0.0000 0.0000 34483.3921 -155366.9784 299.0579 -189850.3704 -155268.9234 299.6947 -141.1638 -106.5075 562209.9827 3.6747 3.6519 PRESSURE: 4008000 -37.1623 37.9381 -14.7103 37.9378 -131.622 -135.227 -14.7111 -135.226 -196.325 GPRESSURE: 4008000 29.0069 28.686 16.5169 74.1677 -150.762 -91.8446 33.8792 -122.915 -139.115 PRESSAVG: 4008000 4.22696 -7.42688 -18.4469 -7.42687 -23.6936 21.4502 -18.4469 21.4502 0.953563 GPRESSAVG: 4008000 4.51302 -7.41835 -17.8599 -7.62996 -23.8163 21.2997 -18.8259 21.7401 1.10132 TIMING: 4008000 CPU: 10968.1, 0.00256385/step Wall: 10968.1, 0.00256385/step, 0.706482 hours remaining, 210.089844 MB of memory in use. ENERGY: 4008000 624.8622 1795.6349 1717.3267 89.1281 -211969.5496 17996.9011 0.0000 0.0000 34558.3408 -155187.3557 299.7079 -189745.6966 -155095.3287 299.9317 -121.7030 -86.9569 560679.5891 -6.1710 -6.0673 LDB: ============= START OF LOAD BALANCING ============== 10972.1 LDB: ============== END OF LOAD BALANCING =============== 10972.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10972.1 LDB: ============= START OF LOAD BALANCING ============== 10972.4 LDB: Largest compute 5843 load 0.019675 is 16.5% of average load 0.119051 LDB: Average compute 0.001353 is 1.1% of average load 0.119051 LDB: TIME 10972.4 LOAD: AVG 0.119051 MAX 0.163599 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.535 MB LDB: TIME 10972.4 LOAD: AVG 0.119051 MAX 0.163599 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: TIME 10972.4 LOAD: AVG 0.119051 MAX 0.163599 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.559 MB LDB: ============== END OF LOAD BALANCING =============== 10972.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10972.4 PRESSURE: 4009000 -149.335 -169.298 121.374 -169.297 -13.1735 79.5496 121.374 79.5491 -18.41 GPRESSURE: 4009000 -70.3048 -120.799 4.33632 -185.328 27.3513 29.0031 151.768 49.6326 -31.7854 PRESSAVG: 4009000 -5.50595 -11.2455 5.37126 -11.2455 6.67049 25.8793 5.37129 25.8793 18.2819 GPRESSAVG: 4009000 -5.46762 -11.3599 5.02269 -11.3121 6.53573 25.6263 5.83501 26.0566 18.3954 TIMING: 4009000 CPU: 10970.7, 0.00258176/step Wall: 10970.7, 0.00258176/step, 0.7107 hours remaining, 208.738281 MB of memory in use. ENERGY: 4009000 613.3932 1823.7278 1726.4752 102.0486 -212093.3949 18099.3289 0.0000 0.0000 34683.6578 -155044.7634 300.7947 -189728.4212 -154951.5592 300.3778 -60.3063 -24.9130 561869.5454 6.4822 6.4878 PRESSURE: 4010000 94.1339 39.6357 55.6372 39.6352 146.838 15.6353 55.6366 15.6371 -64.7728 GPRESSURE: 4010000 153.938 134.07 72.7078 -38.2099 141.402 85.1221 66.3802 -9.83368 -11.2214 PRESSAVG: 4010000 -26.6365 -11.5755 -22.33 -11.5755 31.2594 -7.50992 -22.33 -7.50993 -22.2347 GPRESSAVG: 4010000 -26.5287 -11.4349 -22.0815 -11.9106 31.4987 -7.16007 -22.6063 -7.5951 -22.5475 TIMING: 4010000 CPU: 10973.3, 0.00257061/step Wall: 10973.3, 0.00257061/step, 0.706919 hours remaining, 208.937500 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: 4010000 619.4257 1842.0209 1706.7460 97.1258 -212346.9244 18180.7611 0.0000 0.0000 34698.3840 -155202.4609 300.9224 -189900.8450 -155107.2631 300.2943 58.7331 94.7064 560658.3127 -5.8706 -5.8592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4010000 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: 4011000 -80.4481 -30.559 -59.6513 -30.5574 -40.2742 -11.301 -59.6516 -11.3029 -35.6588 GPRESSURE: 4011000 -117.701 4.22653 -16.3088 45.3278 15.7822 -5.31895 -164.436 3.18378 37.9425 PRESSAVG: 4011000 -12.8946 -26.3226 18.0981 -26.3226 34.284 7.01363 18.0981 7.01367 -14.53 GPRESSAVG: 4011000 -12.943 -26.6755 18.05 -25.3651 34.7093 6.62521 17.9672 6.69309 -14.5346 TIMING: 4011000 CPU: 10975.8, 0.00258752/step Wall: 10975.8, 0.00258752/step, 0.710848 hours remaining, 208.937500 MB of memory in use. ENERGY: 4011000 611.8935 1836.2646 1708.9352 108.9634 -212366.7355 18279.8012 0.0000 0.0000 34518.7231 -155302.1544 299.3643 -189820.8775 -155206.8565 299.5431 -52.1271 -21.3253 561374.9802 2.2864 2.4106 PRESSURE: 4012000 -40.5572 81.6939 59.0511 81.694 119.349 25.617 59.0507 25.6177 -312.865 GPRESSURE: 4012000 -62.251 54.6596 82.2013 141.61 164.11 67.0376 58.2714 -8.6562 -240.521 PRESSAVG: 4012000 45.9973 -20.2797 -1.79939 -20.2797 -3.89057 -24.3018 -1.79937 -24.3018 -34.4619 GPRESSAVG: 4012000 45.8022 -19.8181 -1.90904 -20.7016 -3.92768 -24.1957 -1.70415 -24.5594 -34.2234 TIMING: 4012000 CPU: 10978.4, 0.00256998/step Wall: 10978.4, 0.00256998/step, 0.705318 hours remaining, 208.937500 MB of memory in use. ENERGY: 4012000 582.5064 1757.8117 1734.8656 101.3906 -212342.2341 18133.7817 0.0000 0.0000 34613.3786 -155418.4995 300.1852 -190031.8781 -155316.3001 299.0460 -78.0244 -46.2208 561706.0302 2.5483 2.5504 LDB: ============= START OF LOAD BALANCING ============== 10982.4 LDB: ============== END OF LOAD BALANCING =============== 10982.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10982.4 LDB: ============= START OF LOAD BALANCING ============== 10982.7 LDB: Largest compute 5843 load 0.019192 is 16.1% of average load 0.119174 LDB: Average compute 0.001342 is 1.1% of average load 0.119174 LDB: TIME 10982.7 LOAD: AVG 0.119174 MAX 0.164773 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.773 MB LDB: TIME 10982.7 LOAD: AVG 0.119174 MAX 0.164772 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: TIME 10982.7 LOAD: AVG 0.119174 MAX 0.164772 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.977 MB LDB: ============== END OF LOAD BALANCING =============== 10982.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 10982.7 PRESSURE: 4013000 57.8151 201.037 -183.672 201.039 391.826 149.658 -183.673 149.658 103.104 GPRESSURE: 4013000 22.7903 106.149 -147.197 247.49 461.431 119.004 -123.714 61.8627 183.901 PRESSAVG: 4013000 13.6527 -5.95331 5.15984 -5.9533 35.1269 31.8193 5.15985 31.8194 -33.1925 GPRESSAVG: 4013000 13.7093 -6.19602 5.34223 -6.07162 35.2072 31.9926 4.85125 31.8556 -33.0817 TIMING: 4013000 CPU: 10981, 0.00258893/step Wall: 10981, 0.00258893/step, 0.709797 hours remaining, 209.644531 MB of memory in use. ENERGY: 4013000 559.0208 1806.2005 1729.8791 104.2057 -212451.5854 18338.2894 0.0000 0.0000 34595.3130 -155318.6770 300.0285 -189913.9900 -155225.7278 299.0387 184.2484 222.7074 561051.5887 5.1957 5.2782 PRESSURE: 4014000 -53.2696 32.2879 -8.34819 32.2869 27.8838 -88.8544 -8.34804 -88.8553 104.049 GPRESSURE: 4014000 -10.0578 -4.45241 -21.0853 34.2087 43.5563 -26.6379 -77.6219 -48.6229 150.708 PRESSAVG: 4014000 -0.726752 6.88806 1.08635 6.88806 3.28541 7.24434 1.08635 7.24436 -0.318271 GPRESSAVG: 4014000 -0.58636 7.00357 1.04925 6.99294 3.39394 6.76086 0.870389 7.52508 -0.367811 TIMING: 4014000 CPU: 10983.6, 0.00258145/step Wall: 10983.6, 0.00258145/step, 0.70703 hours remaining, 209.847656 MB of memory in use. ENERGY: 4014000 591.7479 1746.5944 1767.9528 107.4571 -212335.6186 18284.4700 0.0000 0.0000 34536.7594 -155300.6370 299.5207 -189837.3965 -155208.5570 299.2470 26.2212 61.4023 561724.8735 0.7468 0.8133 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 -413.085 17.6284 146.652 17.6282 -169.035 -127.926 146.651 -127.927 -174.339 GPRESSURE: 4015000 -378.73 85.0812 190.37 41.6866 -106.359 -126.552 178.383 -85.8819 -174.273 PRESSAVG: 4015000 -24.615 -20.0319 17.1994 -20.0319 30.2731 10.3939 17.1994 10.3939 -3.96861 GPRESSAVG: 4015000 -24.5741 -20.0622 16.8676 -20.276 30.1358 10.4607 17.4748 10.4086 -3.85568 TIMING: 4015000 CPU: 10986.2, 0.00264808/step Wall: 10986.2, 0.00264808/step, 0.724545 hours remaining, 209.847656 MB of memory in use. ENERGY: 4015000 571.5873 1806.9274 1716.6660 96.7200 -211848.4664 17800.5131 0.0000 0.0000 34580.0324 -155276.0202 299.8960 -189856.0526 -155177.4598 299.2888 -252.1528 -219.7873 562698.0939 0.5632 0.5687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4015000 PRESSURE: 4016000 -258.167 1.46704 7.25507 1.46683 -139.334 -36.2836 7.25436 -36.2834 -369.761 GPRESSURE: 4016000 -166.708 17.6457 12.5603 -29.2318 -122.1 -12.8687 18.896 -45.8085 -380.665 PRESSAVG: 4016000 11.7922 18.0237 -10.2116 18.0237 -2.18255 -17.8673 -10.2116 -17.8673 -14.326 GPRESSAVG: 4016000 11.865 18.0399 -10.2022 18.4076 -2.04349 -18.5464 -10.4545 -17.4318 -14.4781 TIMING: 4016000 CPU: 11003, 0.0167448/step Wall: 11003, 0.0167448/step, 4.57692 hours remaining, 209.847656 MB of memory in use. ENERGY: 4016000 626.4541 1789.1645 1725.8417 98.9185 -211946.7349 17848.9866 0.0000 0.0000 34256.9120 -155600.4574 297.0937 -189857.3694 -155508.0353 298.9179 -255.7539 -223.1577 563048.8982 -1.5721 -1.5522 LDB: ============= START OF LOAD BALANCING ============== 11007 LDB: ============== END OF LOAD BALANCING =============== 11007 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11007 LDB: ============= START OF LOAD BALANCING ============== 11007.3 LDB: Largest compute 5843 load 0.019119 is 16.1% of average load 0.119048 LDB: Average compute 0.001341 is 1.1% of average load 0.119048 LDB: TIME 11007.3 LOAD: AVG 0.119048 MAX 0.165587 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.441 MB LDB: TIME 11007.3 LOAD: AVG 0.119048 MAX 0.165587 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: TIME 11007.3 LOAD: AVG 0.119048 MAX 0.165587 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: ============== END OF LOAD BALANCING =============== 11007.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11007.3 PRESSURE: 4017000 -80.0024 33.1347 -0.267147 33.1357 230.265 148.163 -0.266936 148.163 -145.585 GPRESSURE: 4017000 -38.4444 0.279205 21.9091 -2.62521 206.702 95.1166 -20.7347 124.707 -69.8319 PRESSAVG: 4017000 7.04691 34.2155 8.87503 34.2155 -29.6531 21.0168 8.87503 21.0169 36.1521 GPRESSAVG: 4017000 6.95172 34.4751 8.70238 33.7112 -29.7118 21.4579 9.06011 20.6616 36.1497 TIMING: 4017000 CPU: 11005.6, 0.00258785/step Wall: 11005.6, 0.00258785/step, 0.706626 hours remaining, 210.402344 MB of memory in use. ENERGY: 4017000 598.6216 1762.3076 1752.4828 98.7513 -212216.9205 18274.4687 0.0000 0.0000 34324.9055 -155405.3830 297.6834 -189730.2885 -155320.2981 298.9124 1.5592 32.8086 562742.4511 4.5153 4.4632 PRESSURE: 4018000 58.6954 90.0983 -99.6508 90.0982 228.882 -26.1498 -99.65 -26.149 -392.105 GPRESSURE: 4018000 53.332 166.178 -127.608 -4.88189 274.745 -101.036 -104.426 -54.1268 -354.034 PRESSAVG: 4018000 -1.06472 14.7699 23.7924 14.7699 6.44252 0.984723 23.7924 0.984747 -11.2077 GPRESSAVG: 4018000 -0.997751 14.6775 23.559 14.8721 6.63197 1.45841 24.0848 0.616643 -11.3002 TIMING: 4018000 CPU: 11008.1, 0.00257066/step Wall: 11008.1, 0.00257066/step, 0.70122 hours remaining, 210.605469 MB of memory in use. ENERGY: 4018000 615.5857 1779.6282 1744.0065 102.6133 -212413.2601 18295.5946 0.0000 0.0000 34549.8302 -155326.0016 299.6340 -189875.8318 -155231.5665 298.9764 -34.8426 -8.6524 562870.2972 -1.9433 -1.8887 PRESSURE: 4019000 307.353 181.169 -43.3711 181.171 11.3597 -78.7685 -43.3718 -78.7681 28.2906 GPRESSURE: 4019000 330.861 317.93 -101.693 132.587 49.8402 -61.9737 -11.4012 -101.085 60.436 PRESSAVG: 4019000 -17.3476 7.65629 28.9588 7.65631 36.314 -33.5777 28.9587 -33.5777 -18.6266 GPRESSAVG: 4019000 -17.2608 6.96472 29.0923 7.71832 36.0896 -33.6649 28.9021 -33.2421 -18.5753 TIMING: 4019000 CPU: 11010.7, 0.00256611/step Wall: 11010.7, 0.00256611/step, 0.699265 hours remaining, 210.605469 MB of memory in use. ENERGY: 4019000 575.4538 1816.1777 1734.8890 92.9227 -212872.5366 18608.4898 0.0000 0.0000 34604.2215 -155440.3821 300.1058 -190044.6036 -155353.3257 299.1774 115.6677 147.0457 560224.9405 0.1133 0.0845 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 47.9918 -20.2858 103.831 -20.2857 93.1319 -81.1099 103.831 -81.1098 181.445 GPRESSURE: 4020000 110.266 -18.4132 154.757 -9.64173 125.164 14.6199 -1.67675 -96.9701 202.343 PRESSAVG: 4020000 -18.7103 -13.2168 -25.4012 -13.2167 -3.13084 23.868 -25.4012 23.8681 13.2273 GPRESSAVG: 4020000 -18.9343 -13.3304 -25.4018 -13.4529 -2.86201 23.9885 -25.4747 23.4315 13.0755 TIMING: 4020000 CPU: 11013.3, 0.00257687/step Wall: 11013.3, 0.00257687/step, 0.701482 hours remaining, 210.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4020000 611.7386 1773.0564 1722.2950 93.9304 -213179.9382 18698.0557 0.0000 0.0000 34522.1177 -155758.7445 299.3937 -190280.8621 -155672.1883 298.4165 107.5228 145.9246 561263.4021 -2.8713 -2.9069 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4020000 LDB: ============= START OF LOAD BALANCING ============== 11017.3 LDB: ============== END OF LOAD BALANCING =============== 11017.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11017.3 LDB: ============= START OF LOAD BALANCING ============== 11017.6 LDB: Largest compute 5843 load 0.018766 is 15.7% of average load 0.119161 LDB: Average compute 0.001347 is 1.1% of average load 0.119161 LDB: TIME 11017.6 LOAD: AVG 0.119161 MAX 0.1632 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.918 MB LDB: TIME 11017.6 LOAD: AVG 0.119161 MAX 0.1632 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: TIME 11017.6 LOAD: AVG 0.119161 MAX 0.1632 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11017.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11017.6 PRESSURE: 4021000 -170.653 -31.2642 56.1156 -31.2643 265.55 -87.4491 56.1156 -87.4498 -41.7049 GPRESSURE: 4021000 -128.955 -52.1709 62.8168 -20.492 299.894 -150.674 143.372 -85.9921 -14.8913 PRESSAVG: 4021000 -47.127 24.21 -12.4903 24.21 24.7313 -17.0619 -12.4903 -17.0619 19.7845 GPRESSAVG: 4021000 -47.0575 24.9895 -11.9841 24.0913 24.6918 -17.4158 -12.464 -16.8974 20.0058 TIMING: 4021000 CPU: 11015.9, 0.00258162/step Wall: 11015.9, 0.00258162/step, 0.702056 hours remaining, 209.062500 MB of memory in use. ENERGY: 4021000 624.4440 1749.3918 1729.0555 95.2245 -212917.7499 18571.4859 0.0000 0.0000 34429.8935 -155718.2549 298.5939 -190148.1484 -155625.0104 297.9684 17.7306 52.0159 561042.6349 -0.8704 -0.7866 PRESSURE: 4022000 -102.04 -48.1996 17.6767 -48.1997 137.85 -95.4249 17.676 -95.4234 -85.9908 GPRESSURE: 4022000 -76.0604 -55.6305 82.0125 -32.7052 141.3 -12.6644 -9.59611 -118.785 -26.9184 PRESSAVG: 4022000 -2.72982 -1.77655 -18.5946 -1.77654 10.5181 21.8137 -18.5946 21.8137 10.5262 GPRESSAVG: 4022000 -2.58495 -2.20207 -19.6228 -1.41352 10.495 21.8615 -18.684 22.2958 10.4777 TIMING: 4022000 CPU: 11018.4, 0.00256314/step Wall: 11018.4, 0.00256314/step, 0.696319 hours remaining, 209.062500 MB of memory in use. ENERGY: 4022000 577.0082 1796.8979 1765.6004 111.8218 -212398.7944 18231.3685 0.0000 0.0000 34398.1933 -155517.9042 298.3190 -189916.0975 -155424.8652 298.6969 -16.7269 12.7737 561438.2075 6.1048 6.1292 PRESSURE: 4023000 302.564 -97.8724 61.8459 -97.8719 60.8348 -103.356 61.8463 -103.356 250.72 GPRESSURE: 4023000 327.043 -114.551 66.9671 -62.4782 98.0275 -81.9934 59.4746 -56.6317 294.601 PRESSAVG: 4023000 -1.54277 -16.0325 -22.4627 -16.0325 -22.6866 22.5382 -22.4626 22.5382 22.2573 GPRESSAVG: 4023000 -1.55536 -15.9779 -21.8278 -16.598 -22.8783 23.0432 -22.5042 22.0309 22.5347 TIMING: 4023000 CPU: 11021, 0.00256331/step Wall: 11021, 0.00256331/step, 0.695653 hours remaining, 209.062500 MB of memory in use. ENERGY: 4023000 576.0852 1801.4139 1740.2743 93.7588 -212951.2645 18808.4897 0.0000 0.0000 34534.7603 -155396.4822 299.5034 -189931.2425 -155302.3915 298.8303 204.7062 239.8905 561712.6795 -0.6573 -0.6330 PRESSURE: 4024000 16.6503 -113.572 36.9937 -113.573 22.111 -53.1372 36.9936 -53.1371 -35.2754 GPRESSURE: 4024000 85.2078 -97.4967 13.5386 -118.574 8.97539 -23.9616 21.8043 -85.0695 25.9909 PRESSAVG: 4024000 8.4077 13.3134 27.1043 13.3134 12.3119 -6.10929 27.1043 -6.10933 -5.96905 GPRESSAVG: 4024000 8.43489 13.3862 27.2185 13.6827 12.1564 -6.51774 26.8307 -5.74499 -5.96408 TIMING: 4024000 CPU: 11023.6, 0.00256691/step Wall: 11023.6, 0.00256691/step, 0.695917 hours remaining, 209.062500 MB of memory in use. ENERGY: 4024000 643.7563 1812.9374 1763.0406 109.6082 -212170.8809 18156.2980 0.0000 0.0000 34843.0881 -154842.1522 302.1773 -189685.2403 -154751.4061 299.3968 1.1620 40.0580 561902.3276 4.9168 4.8757 LDB: ============= START OF LOAD BALANCING ============== 11027.6 LDB: ============== END OF LOAD BALANCING =============== 11027.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11027.6 LDB: ============= START OF LOAD BALANCING ============== 11027.8 LDB: Largest compute 5843 load 0.019228 is 16.1% of average load 0.119168 LDB: Average compute 0.001342 is 1.1% of average load 0.119168 LDB: TIME 11027.8 LOAD: AVG 0.119168 MAX 0.162414 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.375 MB LDB: TIME 11027.8 LOAD: AVG 0.119168 MAX 0.162414 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: TIME 11027.8 LOAD: AVG 0.119168 MAX 0.162414 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11027.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11027.8 PRESSURE: 4025000 -245.155 -20.2939 138.26 -20.2951 -73.6047 -108.713 138.261 -108.714 -33.8025 GPRESSURE: 4025000 -205.946 134.949 93.9187 -33.376 -26.8016 -93.2316 140.043 -163.078 -9.86614 PRESSAVG: 4025000 -45.9136 -43.9843 -3.96614 -43.9843 -0.375792 -8.55115 -3.96614 -8.55116 47.8758 GPRESSAVG: 4025000 -45.803 -43.8603 -4.22304 -44.4896 -0.131336 -8.61291 -3.52203 -8.88606 47.5805 TIMING: 4025000 CPU: 11026.1, 0.0025674/step Wall: 11026.1, 0.0025674/step, 0.695336 hours remaining, 210.476562 MB of memory in use. ENERGY: 4025000 623.1232 1801.5734 1707.8968 91.5241 -211374.6437 17805.5154 0.0000 0.0000 34281.6723 -155063.3384 297.3084 -189345.0108 -154979.2605 300.2263 -117.5207 -80.8714 561590.4450 0.5288 0.5487 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4025000 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: 4026000 -65.545 96.8379 63.4732 96.8375 57.0626 -44.4077 63.4731 -44.4072 -42.4779 GPRESSURE: 4026000 -15.6897 142.984 133.913 54.4928 90.3789 -65.4969 35.3557 -52.1867 -29.0704 PRESSAVG: 4026000 20.7586 11.0886 18.4323 11.0886 -21.6358 9.11166 18.4323 9.11168 2.49059 GPRESSAVG: 4026000 21.0206 10.8996 18.6999 11.4794 -21.6911 8.9557 18.1878 9.04369 2.25539 TIMING: 4026000 CPU: 11028.8, 0.00263738/step Wall: 11028.8, 0.00263738/step, 0.713558 hours remaining, 210.671875 MB of memory in use. ENERGY: 4026000 642.6751 1823.9072 1710.0074 94.0492 -212465.3865 18305.6672 0.0000 0.0000 34626.9176 -155262.1628 300.3026 -189889.0804 -155165.1425 300.0403 -16.9868 15.2063 560750.9645 0.5378 0.5283 PRESSURE: 4027000 151.163 -103.877 -247.831 -103.876 140.367 -79.7917 -247.83 -79.7935 -57.3016 GPRESSURE: 4027000 205.773 -72.2794 -296.607 -128.342 105.511 -155.074 -227.081 -81.0442 21.6047 PRESSAVG: 4027000 -8.90166 -6.7476 -19.8409 -6.74764 4.63427 -36.0729 -19.8409 -36.0729 6.35451 GPRESSAVG: 4027000 -8.57702 -6.88306 -19.9034 -6.58 4.19827 -35.6857 -19.5441 -35.9942 6.38141 TIMING: 4027000 CPU: 11031.3, 0.00255975/step Wall: 11031.3, 0.00255975/step, 0.691845 hours remaining, 210.671875 MB of memory in use. ENERGY: 4027000 608.1056 1812.5669 1712.7047 91.2214 -212340.7440 18305.0395 0.0000 0.0000 34584.6327 -155226.4732 299.9359 -189811.1059 -155138.5255 299.5144 78.0762 110.9630 560665.9233 0.6957 0.6676 PRESSURE: 4028000 -189.113 -27.6765 70.2953 -27.6758 -139.576 -89.3888 70.2941 -89.3875 -86.7032 GPRESSURE: 4028000 -105.864 -11.1783 124.284 -41.2714 -139.127 -36.3056 29.2556 -128.443 -74.0247 PRESSAVG: 4028000 26.8392 -17.7307 10.1093 -17.7307 17.3534 1.93127 10.1093 1.93127 -39.5308 GPRESSAVG: 4028000 26.4751 -17.8369 10.2403 -17.7519 17.6487 1.97914 9.98283 1.91502 -39.2676 TIMING: 4028000 CPU: 11033.9, 0.00256486/step Wall: 11033.9, 0.00256486/step, 0.692511 hours remaining, 210.671875 MB of memory in use. ENERGY: 4028000 589.1730 1785.9910 1739.6266 105.8353 -212401.3584 18130.5706 0.0000 0.0000 34337.8099 -155712.3520 297.7953 -190050.1619 -155619.4545 298.2216 -138.4642 -106.3387 561982.1209 1.5539 1.6187 LDB: ============= START OF LOAD BALANCING ============== 11037.9 LDB: ============== END OF LOAD BALANCING =============== 11037.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11037.9 LDB: ============= START OF LOAD BALANCING ============== 11038.2 LDB: Largest compute 5843 load 0.021072 is 17.7% of average load 0.119054 LDB: Average compute 0.001347 is 1.1% of average load 0.119054 LDB: TIME 11038.2 LOAD: AVG 0.119054 MAX 0.162156 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.633 MB LDB: TIME 11038.2 LOAD: AVG 0.119054 MAX 0.162156 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: TIME 11038.2 LOAD: AVG 0.119054 MAX 0.162156 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.832 MB LDB: ============== END OF LOAD BALANCING =============== 11038.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11038.2 PRESSURE: 4029000 -156.292 21.8943 -32.8811 21.8953 -161.261 -88.7552 -32.8813 -88.7544 -156.436 GPRESSURE: 4029000 -141.073 5.41808 -125.819 -10.3825 -122.475 -6.34622 -56.6784 -198.703 -121.168 PRESSAVG: 4029000 -15.6354 -12.3156 30.2999 -12.3156 9.17817 8.90295 30.2999 8.90296 7.31921 GPRESSAVG: 4029000 -15.6802 -12.4488 30.4677 -12.528 9.49975 8.73363 30.1161 8.9074 7.23791 TIMING: 4029000 CPU: 11036.5, 0.00256788/step Wall: 11036.5, 0.00256788/step, 0.692615 hours remaining, 209.050781 MB of memory in use. ENERGY: 4029000 588.2814 1794.3071 1737.0029 95.0608 -212333.5309 18176.5403 0.0000 0.0000 34413.4106 -155528.9278 298.4509 -189942.3384 -155444.5783 298.9584 -157.9963 -128.2385 563649.4861 0.2873 0.3525 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4030000 WRITING COORDINATES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4030000 -243.821 -118.677 71.3721 -118.676 -97.4184 36.3346 71.3731 36.335 10.7495 GPRESSURE: 4030000 -237.171 -151.883 84.7194 -35.8131 -61.3035 9.86723 123.38 30.637 63.828 PRESSAVG: 4030000 16.117 22.778 32.793 22.778 -21.7081 -3.89978 32.793 -3.89981 1.55373 GPRESSAVG: 4030000 16.0038 22.8031 32.5338 22.9569 -21.8627 -3.86348 33.4178 -4.16412 1.70456 TIMING: 4030000 CPU: 11039, 0.00257641/step Wall: 11039, 0.00257641/step, 0.694199 hours remaining, 209.050781 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: 4030000 595.9217 1862.6849 1718.2115 95.8276 -212417.7970 18184.5826 0.0000 0.0000 34460.4105 -155500.1581 298.8586 -189960.5686 -155403.5526 298.8550 -110.1634 -78.2155 563311.0424 -1.3458 -1.3848 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4030000 WRITING VELOCITIES TO RESTART FILE AT STEP 4030000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4031000 -123.06 -10.4699 -115.721 -10.4698 -247.704 -76.838 -115.722 -76.8389 -136.645 GPRESSURE: 4031000 -50.9241 5.64602 -163.995 -57.1823 -205.944 -76.5674 -57.45 -77.7346 -166.577 PRESSAVG: 4031000 19.5766 23.0947 26.8267 23.0946 -2.3174 5.44848 26.8267 5.44844 -16.4854 GPRESSAVG: 4031000 19.6277 22.9651 26.8867 23.0452 -2.26196 5.07198 26.4514 5.87968 -16.6351 TIMING: 4031000 CPU: 11041.6, 0.00256626/step Wall: 11041.6, 0.00256626/step, 0.69075 hours remaining, 209.050781 MB of memory in use. ENERGY: 4031000 594.6294 1786.0369 1737.5504 108.8184 -212284.3162 18201.8323 0.0000 0.0000 34422.0238 -155433.4250 298.5256 -189855.4487 -155328.4386 298.7274 -169.1364 -141.1485 563262.6807 0.2579 0.2435 PRESSURE: 4032000 -8.34724 42.1438 -37.4739 42.1439 -29.7382 97.0907 -37.4736 97.0909 -116.993 GPRESSURE: 4032000 -41.2757 16.3104 -30.9211 61.2739 13.6388 116.702 -35.6663 144.937 -17.2786 PRESSAVG: 4032000 4.88476 11.8466 -21.5231 11.8467 -33.1774 -22.0359 -21.5231 -22.0359 27.9732 GPRESSAVG: 4032000 4.71322 11.7211 -21.266 12.0047 -33.3323 -21.3935 -21.8191 -22.2483 28.0254 TIMING: 4032000 CPU: 11044.2, 0.00256829/step Wall: 11044.2, 0.00256829/step, 0.690586 hours remaining, 209.050781 MB of memory in use. ENERGY: 4032000 606.9206 1798.7340 1716.3184 107.1612 -212176.0208 18082.6902 0.0000 0.0000 34490.9003 -155373.2961 299.1230 -189864.1964 -155278.2244 298.7876 -51.6928 -14.9718 561207.5994 -0.1065 -0.1979 LDB: ============= START OF LOAD BALANCING ============== 11048.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11048.2 LDB: =============== DONE WITH MIGRATION ================ 11048.2 LDB: ============= START OF LOAD BALANCING ============== 11048.5 LDB: Largest compute 5843 load 0.021516 is 18.1% of average load 0.119059 LDB: Average compute 0.001340 is 1.1% of average load 0.119059 LDB: TIME 11048.5 LOAD: AVG 0.119059 MAX 0.163064 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.855 MB LDB: TIME 11048.5 LOAD: AVG 0.119059 MAX 0.163064 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.93 MB LDB: TIME 11048.5 LOAD: AVG 0.119059 MAX 0.163064 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.93 MB LDB: ============== END OF LOAD BALANCING =============== 11048.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11048.5 PRESSURE: 4033000 -90.071 -28.976 -186.296 -28.9762 -201.518 -95.8499 -186.295 -95.8496 -49.0451 GPRESSURE: 4033000 -76.8893 -8.4535 -207.253 5.60011 -140.957 -75.176 -175.965 -18.8427 -22.4997 PRESSAVG: 4033000 -15.2972 24.4539 -3.4026 24.4539 -45.4595 20.8329 -3.40259 20.8329 37.5902 GPRESSAVG: 4033000 -15.0793 24.6417 -3.76115 24.4512 -45.3644 20.7353 -2.66223 20.9332 37.8082 TIMING: 4033000 CPU: 11046.7, 0.0025762/step Wall: 11046.7, 0.0025762/step, 0.691997 hours remaining, 209.125000 MB of memory in use. ENERGY: 4033000 637.3150 1791.3104 1749.4743 97.6957 -211856.8402 17894.7335 0.0000 0.0000 34478.5880 -155207.7234 299.0162 -189686.3113 -155114.4834 299.4479 -113.5446 -80.1154 561537.2777 -7.7222 -7.5452 PRESSURE: 4034000 -144.898 -69.6304 19.9874 -69.6294 -127.977 -83.9987 19.9878 -83.9984 -384.348 GPRESSURE: 4034000 -115.306 -42.707 -49.3349 11.8251 -140.535 -50.7865 61.1455 -128.709 -320.124 PRESSAVG: 4034000 -21.8509 -21.3174 10.5245 -21.3173 20.5105 -31.3646 10.5246 -31.3646 -2.30848 GPRESSAVG: 4034000 -21.8074 -21.5754 10.5685 -21.0298 20.4489 -31.3795 9.98437 -31.5722 -2.20178 TIMING: 4034000 CPU: 11049.3, 0.00255721/step Wall: 11049.3, 0.00255721/step, 0.686185 hours remaining, 209.328125 MB of memory in use. ENERGY: 4034000 589.8792 1841.8985 1722.2387 116.6839 -211589.0004 17864.2761 0.0000 0.0000 34532.6658 -154921.3583 299.4852 -189454.0241 -154820.3177 300.0557 -219.0741 -191.9883 563398.2441 -1.2163 -1.1868 PRESSURE: 4035000 158.092 -41.4969 -145.341 -41.4967 157.655 191.272 -145.341 191.273 131.657 GPRESSURE: 4035000 190.503 -16.4891 -105.922 -12.8039 189.814 170.247 -161.355 232.843 162.237 PRESSAVG: 4035000 11.7822 -9.7919 -10.6247 -9.79191 0.536379 0.639865 -10.6247 0.63983 -0.881331 GPRESSAVG: 4035000 12.1064 -9.79584 -10.0614 -9.77757 0.606073 0.441506 -10.6103 0.731341 -1.03844 TIMING: 4035000 CPU: 11051.9, 0.00256442/step Wall: 11051.9, 0.00256442/step, 0.687408 hours remaining, 209.328125 MB of memory in use. ENERGY: 4035000 592.3212 1773.7941 1728.1513 105.5810 -212495.8460 18559.5843 0.0000 0.0000 34723.4275 -155012.9868 301.1396 -189736.4143 -154917.6249 300.5021 149.1346 180.8515 562054.3775 3.8124 3.8914 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 193.503 61.0425 -85.555 61.042 84.4815 -79.5747 -85.555 -79.5738 -120.146 GPRESSURE: 4036000 198.172 64.4306 -152.155 71.0758 119.657 -71.0159 -29.1001 -75.3196 -73.8443 PRESSAVG: 4036000 13.3273 33.6021 -11.8381 33.6021 -22.7105 -2.79248 -11.8381 -2.79249 18.3157 GPRESSAVG: 4036000 13.062 33.9664 -12.5131 33.1539 -22.766 -2.50274 -11.7736 -3.19556 18.5345 TIMING: 4036000 CPU: 11054.4, 0.00257709/step Wall: 11054.4, 0.00257709/step, 0.690089 hours remaining, 209.328125 MB of memory in use. ENERGY: 4036000 613.9898 1771.2134 1705.6055 101.1412 -212420.6695 18401.7403 0.0000 0.0000 34537.7226 -155289.2567 299.5290 -189826.9793 -155195.6208 299.8181 52.6130 81.3281 561780.8927 2.9775 2.9435 LDB: ============= START OF LOAD BALANCING ============== 11058.5 LDB: ============== END OF LOAD BALANCING =============== 11058.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11058.5 LDB: ============= START OF LOAD BALANCING ============== 11058.7 LDB: Largest compute 5843 load 0.021043 is 17.7% of average load 0.119182 LDB: Average compute 0.001338 is 1.1% of average load 0.119182 LDB: TIME 11058.7 LOAD: AVG 0.119182 MAX 0.162476 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.836 MB LDB: TIME 11058.7 LOAD: AVG 0.119182 MAX 0.162476 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 11058.7 LOAD: AVG 0.119182 MAX 0.162476 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11058.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11058.7 PRESSURE: 4037000 40.6883 84.8943 16.6245 84.8947 -118.139 -42.4473 16.6239 -42.4473 56.5461 GPRESSURE: 4037000 85.7501 52.7017 70.166 157.354 -72.8215 -54.1529 25.3365 -80.2543 53.138 PRESSAVG: 4037000 -20.3554 11.8367 4.65354 11.8367 -15.721 1.70926 4.65355 1.70926 52.0817 GPRESSAVG: 4037000 -20.0744 12.0085 4.86076 11.9705 -15.7681 1.52569 4.4504 1.98038 51.7691 TIMING: 4037000 CPU: 11057, 0.0025703/step Wall: 11057, 0.0025703/step, 0.687556 hours remaining, 209.449219 MB of memory in use. ENERGY: 4037000 623.2908 1753.3776 1727.0733 92.0210 -212173.0739 18169.4264 0.0000 0.0000 34447.1352 -155360.7496 298.7434 -189807.8848 -155276.3322 299.3861 -6.9683 22.0222 561365.7673 5.3351 5.3089 PRESSURE: 4038000 30.2932 175.395 -21.4424 175.395 -11.6495 -31.3445 -21.443 -31.3446 18.3063 GPRESSURE: 4038000 32.4719 56.7185 -17.4109 183.897 61.7644 47.0961 -28.0538 -1.62527 41.3501 PRESSAVG: 4038000 -35.2668 12.0044 43.6857 12.0044 30.3049 4.80246 43.6857 4.80245 23.7076 GPRESSAVG: 4038000 -35.4142 11.834 43.6324 11.6652 30.1352 5.03549 44.471 4.39951 24.0438 TIMING: 4038000 CPU: 11059.6, 0.00255852/step Wall: 11059.6, 0.00255852/step, 0.683693 hours remaining, 209.449219 MB of memory in use. ENERGY: 4038000 589.0199 1732.9172 1745.7074 88.9701 -212209.6682 18189.2166 0.0000 0.0000 34614.7905 -155249.0464 300.1974 -189863.8369 -155146.2176 299.5578 12.3167 45.1955 561798.9954 6.2486 6.2550 PRESSURE: 4039000 -331.273 -38.5098 124.924 -38.509 -333.963 145.734 124.925 145.735 -148.045 GPRESSURE: 4039000 -324.671 -43.6658 88.6532 20.1356 -312.101 78.8513 184.69 148.862 -81.2388 PRESSAVG: 4039000 6.45081 5.28104 8.77091 5.28107 64.6629 8.54781 8.77088 8.54777 -63.5382 GPRESSAVG: 4039000 6.41879 5.16504 8.75881 5.52319 64.9388 8.50906 7.95996 8.97214 -63.7115 TIMING: 4039000 CPU: 11062.1, 0.00257018/step Wall: 11062.1, 0.00257018/step, 0.686096 hours remaining, 209.449219 MB of memory in use. ENERGY: 4039000 651.1344 1820.4994 1721.7523 96.1737 -211947.7512 18014.1668 0.0000 0.0000 34423.4620 -155220.5627 298.5381 -189644.0246 -155128.2590 299.8944 -271.0937 -239.3370 562407.9509 2.5252 2.5487 PRESSURE: 4040000 11.5566 -103.349 -50.4945 -103.348 -169.75 -138.403 -50.4933 -138.403 -225.893 GPRESSURE: 4040000 17.6293 -96.6886 -33.0334 -55.4037 -126.31 -58.5299 -51.8908 -189.089 -184.964 PRESSAVG: 4040000 -30.2457 -28.8467 15.0484 -28.8467 6.82431 -4.09853 15.0484 -4.09854 17.7248 GPRESSAVG: 4040000 -30.4153 -28.9822 15.1311 -28.8362 7.05841 -4.27859 15.3999 -4.67018 17.5395 TIMING: 4040000 CPU: 11064.7, 0.00257287/step Wall: 11064.7, 0.00257287/step, 0.6861 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: 4040000 607.1818 1817.5146 1702.1473 88.3524 -212053.5762 18124.5112 0.0000 0.0000 34473.5365 -155240.3326 298.9724 -189713.8691 -155143.4161 299.8168 -128.0289 -97.8814 562492.2257 -1.8989 -1.9391 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4040000 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 LDB: ============= START OF LOAD BALANCING ============== 11068.8 LDB: ============== END OF LOAD BALANCING =============== 11068.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11068.8 LDB: ============= START OF LOAD BALANCING ============== 11069 LDB: Largest compute 5843 load 0.022362 is 18.8% of average load 0.119071 LDB: Average compute 0.001344 is 1.1% of average load 0.119071 LDB: TIME 11069.1 LOAD: AVG 0.119071 MAX 0.161798 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.633 MB LDB: TIME 11069.1 LOAD: AVG 0.119071 MAX 0.161798 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: TIME 11069.1 LOAD: AVG 0.119071 MAX 0.161798 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.836 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11069.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11069.1 PRESSURE: 4041000 -172.676 79.1233 61.8574 79.124 -133.7 102.298 61.8558 102.298 -79.3907 GPRESSURE: 4041000 -120.574 172.547 68.0353 -14.1051 -117.996 174.102 29.0332 91.7055 -48.0744 PRESSAVG: 4041000 4.24241 -9.70404 -17.275 -9.70404 -10.5926 16.7718 -17.275 16.7718 12.3596 GPRESSAVG: 4041000 4.38143 -9.49914 -17.6998 -9.95096 -10.9372 17.0548 -17.2982 16.8998 12.6147 TIMING: 4041000 CPU: 11067.3, 0.00263388/step Wall: 11067.3, 0.00263388/step, 0.701635 hours remaining, 209.960938 MB of memory in use. ENERGY: 4041000 616.0462 1724.1025 1718.2063 106.1660 -212101.2466 17966.4322 0.0000 0.0000 34564.7979 -155405.4956 299.7639 -189970.2935 -155305.0208 299.8082 -128.5889 -95.5482 560927.9867 2.0031 2.0196 PRESSURE: 4042000 247.139 -124.207 -128.96 -124.206 -3.64884 -65.0691 -128.96 -65.0692 -212.691 GPRESSURE: 4042000 312.764 -136.907 -198.11 -112.23 23.4553 -101.866 -102.491 -111.656 -213.234 PRESSAVG: 4042000 28.2529 17.9807 -44.533 17.9807 17.5426 2.00656 -44.533 2.00657 -45.3828 GPRESSAVG: 4042000 28.1856 18.022 -44.8139 18.2339 17.6005 1.62059 -43.6595 2.4689 -45.8266 TIMING: 4042000 CPU: 11069.9, 0.00255077/step Wall: 11069.9, 0.00255077/step, 0.678788 hours remaining, 209.960938 MB of memory in use. ENERGY: 4042000 631.8540 1753.0072 1729.5205 95.5066 -212342.6948 18289.9448 0.0000 0.0000 34723.3394 -155119.5223 301.1388 -189842.8618 -155037.9031 299.9400 10.2664 40.9949 560011.9873 0.1376 -0.0135 PRESSURE: 4043000 -247.916 -11.4946 -22.2972 -11.4949 -134.306 141.997 -22.2979 141.997 -174.998 GPRESSURE: 4043000 -193.105 -54.4593 -29.0275 24.3813 -82.1599 151.808 -3.87939 115.655 -178.199 PRESSAVG: 4043000 23.3556 13.9331 6.0794 13.9331 -26.1593 -9.52755 6.07939 -9.52753 8.32078 GPRESSAVG: 4043000 23.5288 13.7316 6.55149 13.8148 -26.1548 -9.43577 5.53376 -9.8434 8.23515 TIMING: 4043000 CPU: 11072.5, 0.00255773/step Wall: 11072.5, 0.00255773/step, 0.679929 hours remaining, 209.960938 MB of memory in use. ENERGY: 4043000 610.0401 1815.9960 1707.6232 96.2100 -212169.2971 17851.3483 0.0000 0.0000 34537.5548 -155550.5247 299.5276 -190088.0795 -155457.6630 299.3018 -185.7401 -151.1548 560251.7493 1.8390 1.8697 PRESSURE: 4044000 -243.042 38.9478 137.818 38.9484 -75.6291 0.601269 137.817 0.6005 -163.42 GPRESSURE: 4044000 -187.884 120.095 158.01 58.2803 -94.0531 4.16589 95.4191 -84.5527 -100.937 PRESSAVG: 4044000 21.6222 11.0337 -6.00561 11.0337 -2.38476 5.87812 -6.00566 5.87813 -15.1448 GPRESSAVG: 4044000 21.4599 10.8072 -6.45067 11.0899 -2.41148 5.61785 -5.9593 5.85075 -15.1618 TIMING: 4044000 CPU: 11075, 0.00256821/step Wall: 11075, 0.00256821/step, 0.682002 hours remaining, 209.960938 MB of memory in use. ENERGY: 4044000 619.0759 1846.7830 1735.1007 101.3114 -212110.0215 18083.1041 0.0000 0.0000 34479.2414 -155245.4050 299.0219 -189724.6464 -155146.2445 298.9147 -160.6971 -127.6249 562818.6124 1.3642 1.2955 LDB: ============= START OF LOAD BALANCING ============== 11079.1 LDB: ============== END OF LOAD BALANCING =============== 11079.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11079.1 LDB: ============= START OF LOAD BALANCING ============== 11079.3 LDB: Largest compute 5843 load 0.021409 is 18.0% of average load 0.119073 LDB: Average compute 0.001338 is 1.1% of average load 0.119073 LDB: TIME 11079.3 LOAD: AVG 0.119073 MAX 0.163578 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.633 MB LDB: TIME 11079.3 LOAD: AVG 0.119073 MAX 0.163578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: TIME 11079.3 LOAD: AVG 0.119073 MAX 0.163578 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.637 MB LDB: ============== END OF LOAD BALANCING =============== 11079.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11079.3 PRESSURE: 4045000 -273.746 102.037 34.7083 102.037 -32.9082 134.398 34.7086 134.399 -346.463 GPRESSURE: 4045000 -256.231 106.296 19.3908 119.87 -21.5727 105.715 3.90286 105.895 -274.774 PRESSAVG: 4045000 -22.2619 2.29167 14.9083 2.29165 18.1738 27.8338 14.9083 27.8338 15.879 GPRESSAVG: 4045000 -22.6675 2.80627 14.6939 2.55232 18.2924 27.6527 15.001 27.8737 15.9691 TIMING: 4045000 CPU: 11077.6, 0.00258185/step Wall: 11077.6, 0.00258185/step, 0.684907 hours remaining, 211.437500 MB of memory in use. ENERGY: 4045000 607.8968 1817.1368 1730.6395 106.4007 -212278.2892 18050.2124 0.0000 0.0000 34653.0056 -155312.9975 300.5288 -189966.0030 -155216.7414 299.3410 -217.7056 -184.1925 563362.3634 3.9303 3.8647 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4045000 WRITING VELOCITIES TO RESTART FILE AT STEP 4045000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4045000 WRITING COORDINATES TO RESTART FILE AT STEP 4045000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4046000 -49.4576 -103.786 -33.0564 -103.786 -9.38382 101.247 -33.0568 101.248 296.666 GPRESSURE: 4046000 -37.1525 -94.3038 9.18845 -56.0782 59.1598 116.262 35.8638 100.833 319.019 PRESSAVG: 4046000 -5.74182 -4.61208 11.288 -4.61208 -9.19802 17.3543 11.2881 17.3543 9.50782 GPRESSAVG: 4046000 -5.83279 -4.76718 11.6924 -4.5376 -9.50762 18.52 11.1554 17.0172 9.83047 TIMING: 4046000 CPU: 11080.2, 0.00257488/step Wall: 11080.2, 0.00257488/step, 0.682342 hours remaining, 211.632812 MB of memory in use. ENERGY: 4046000 596.9843 1766.7813 1735.2457 107.2641 -212691.1275 18470.8091 0.0000 0.0000 34438.7493 -155575.2936 298.6707 -190014.0429 -155479.5028 298.6894 79.2750 113.6755 560989.9926 -1.8107 -1.8366 PRESSURE: 4047000 0.110674 133.505 44.7855 133.504 -69.9518 17.7924 44.7848 17.7918 43.6559 GPRESSURE: 4047000 19.1478 114.379 56.034 98.3791 -12.3442 -48.236 29.8662 14.3854 84.5946 PRESSAVG: 4047000 7.07423 -8.94486 10.7745 -8.94485 -22.0995 -16.7036 10.7745 -16.7035 -5.62617 GPRESSAVG: 4047000 7.1762 -9.22067 10.6555 -8.82279 -22.1763 -17.6895 10.7443 -16.2578 -5.81034 TIMING: 4047000 CPU: 11082.8, 0.00257253/step Wall: 11082.8, 0.00257253/step, 0.681007 hours remaining, 211.632812 MB of memory in use. ENERGY: 4047000 580.5344 1788.9445 1713.9831 100.9298 -211977.4267 18056.5185 0.0000 0.0000 34579.4124 -155157.1040 299.8906 -189736.5164 -155071.9521 299.0248 -8.7284 30.4661 561325.2886 -6.8838 -6.9368 PRESSURE: 4048000 -63.7371 -2.54476 -35.0822 -2.54399 -61.0783 -41.8258 -35.0827 -41.8271 158.617 GPRESSURE: 4048000 32.2243 -41.2497 -146.478 96.7329 -31.762 -69.3893 -66.4988 85.333 118.442 PRESSAVG: 4048000 41.247 15.8855 3.46123 15.8855 -11.3225 -7.53131 3.46123 -7.53133 -18.8133 GPRESSAVG: 4048000 41.7051 15.9892 3.22756 15.3134 -11.4554 -7.67878 3.75084 -7.39103 -19.1649 TIMING: 4048000 CPU: 11085.3, 0.00256776/step Wall: 11085.3, 0.00256776/step, 0.679031 hours remaining, 211.632812 MB of memory in use. ENERGY: 4048000 575.4627 1747.6718 1732.7781 94.0611 -212111.9041 18124.9613 0.0000 0.0000 34664.0319 -155172.9373 300.6245 -189836.9692 -155072.8503 299.8380 11.2673 39.6347 561243.0241 3.7037 3.6950 LDB: ============= START OF LOAD BALANCING ============== 11089.3 LDB: ============== END OF LOAD BALANCING =============== 11089.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11089.3 LDB: ============= START OF LOAD BALANCING ============== 11089.6 LDB: Largest compute 5843 load 0.018287 is 15.4% of average load 0.119125 LDB: Average compute 0.001334 is 1.1% of average load 0.119125 LDB: TIME 11089.6 LOAD: AVG 0.119125 MAX 0.166316 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.773 MB LDB: TIME 11089.6 LOAD: AVG 0.119125 MAX 0.166316 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: TIME 11089.6 LOAD: AVG 0.119125 MAX 0.166316 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.773 MB LDB: ============== END OF LOAD BALANCING =============== 11089.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11089.6 PRESSURE: 4049000 -81.6018 50.6125 25.0675 50.6124 37.3177 -43.2709 25.0681 -43.272 90.8834 GPRESSURE: 4049000 -73.7348 30.293 12.559 -26.2733 96.3933 24.9608 -11.8647 -27.6678 114.999 PRESSAVG: 4049000 7.96856 -9.81571 -24.6671 -9.81573 18.5357 -16.0318 -24.6671 -16.0318 -24.0864 GPRESSAVG: 4049000 7.90818 -9.45316 -24.5815 -9.77362 18.6091 -15.8306 -24.9624 -16.246 -24.128 TIMING: 4049000 CPU: 11087.9, 0.0025807/step Wall: 11087.9, 0.0025807/step, 0.681735 hours remaining, 207.648438 MB of memory in use. ENERGY: 4049000 565.2838 1837.5057 1746.9417 97.6726 -212289.6591 18317.5913 0.0000 0.0000 34464.3065 -155260.3575 298.8923 -189724.6641 -155168.8565 299.7499 15.5331 45.8860 564145.3961 0.8059 0.7964 PRESSURE: 4050000 -105.953 -172.778 25.7505 -172.778 -59.7224 -146.704 25.7501 -146.705 -167.966 GPRESSURE: 4050000 -59.334 -131.425 38.0149 -138.23 -23.663 -96.739 -83.7457 -141.153 -152.982 PRESSAVG: 4050000 14.7155 12.1304 -7.41283 12.1304 38.5417 -26.4792 -7.41287 -26.4792 -39.7332 GPRESSAVG: 4050000 14.6039 12.2383 -7.11872 12.0818 38.5835 -26.5835 -7.65024 -26.5887 -39.8541 TIMING: 4050000 CPU: 11090.5, 0.00256495/step Wall: 11090.5, 0.00256495/step, 0.676862 hours remaining, 207.648438 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: 4050000 561.4482 1812.8313 1707.8990 107.6209 -211967.7084 17911.6786 0.0000 0.0000 34546.2097 -155320.0207 299.6026 -189866.2304 -155220.5787 299.3911 -111.2139 -78.6595 561749.0565 4.5080 4.4444 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 67.2286 109.241 -185.975 109.241 -96.247 29.11 -185.975 29.1095 210.925 GPRESSURE: 4051000 181.208 136.256 -183.791 57.1182 -122.687 50.4198 -116.504 86.266 222.682 PRESSAVG: 4051000 -30.9606 -10.8645 -19.1478 -10.8645 9.98206 16.97 -19.1478 16.97 23.0468 GPRESSAVG: 4051000 -30.8702 -10.9213 -19.1783 -10.7283 9.86358 16.9892 -18.8287 16.9494 23.1061 TIMING: 4051000 CPU: 11093.1, 0.00258766/step Wall: 11093.1, 0.00258766/step, 0.682136 hours remaining, 207.648438 MB of memory in use. ENERGY: 4051000 626.3955 1825.6687 1747.7965 100.9246 -212387.3854 18293.8566 0.0000 0.0000 34128.0513 -155664.6922 295.9762 -189792.7435 -155574.9144 299.0298 60.6357 93.7342 560411.8246 0.6894 0.6998 PRESSURE: 4052000 -2.28537 -87.6899 -194.832 -87.689 3.23574 76.2447 -194.831 76.2451 146.315 GPRESSURE: 4052000 6.83489 -63.0345 -153.329 -83.9352 32.0864 108.42 -226.269 -2.00053 208.86 PRESSAVG: 4052000 14.964 -6.15899 15.945 -6.159 -11.795 21.3201 15.945 21.3201 2.30776 GPRESSAVG: 4052000 14.6531 -5.78099 15.9167 -6.06724 -11.6544 21.234 16.2015 21.3164 2.25755 TIMING: 4052000 CPU: 11095.6, 0.0025626/step Wall: 11095.6, 0.0025626/step, 0.674818 hours remaining, 207.648438 MB of memory in use. ENERGY: 4052000 569.9648 1796.0490 1704.5171 108.6856 -212400.6817 18273.4385 0.0000 0.0000 34300.4090 -155647.6177 297.4709 -189948.0267 -155552.2905 298.5917 49.0883 82.5939 560914.6850 1.8256 1.7521 LDB: ============= START OF LOAD BALANCING ============== 11099.6 LDB: ============== END OF LOAD BALANCING =============== 11099.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11099.6 LDB: ============= START OF LOAD BALANCING ============== 11099.9 LDB: Largest compute 5843 load 0.019882 is 16.7% of average load 0.119131 LDB: Average compute 0.001341 is 1.1% of average load 0.119131 LDB: TIME 11099.9 LOAD: AVG 0.119131 MAX 0.167309 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 11099.9 LOAD: AVG 0.119131 MAX 0.167309 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 11099.9 LOAD: AVG 0.119131 MAX 0.167309 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: ============== END OF LOAD BALANCING =============== 11099.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11099.9 PRESSURE: 4053000 -243.126 195.446 92.8036 195.446 -5.16442 135.84 92.8034 135.84 -94.8767 GPRESSURE: 4053000 -247.095 208.377 90.6982 151.006 25.2973 104.583 145.48 171.213 -16.3829 PRESSAVG: 4053000 -40.1347 21.847 -2.5728 21.8469 7.17803 25.5488 -2.5728 25.5488 34.664 GPRESSAVG: 4053000 -39.8365 21.6518 -2.66089 21.6989 7.40068 25.3618 -2.68418 25.7052 34.4758 TIMING: 4053000 CPU: 11098.2, 0.00258209/step Wall: 11098.2, 0.00258209/step, 0.679234 hours remaining, 209.902344 MB of memory in use. ENERGY: 4053000 578.1506 1770.6772 1728.9708 103.4530 -212811.9311 18338.8795 0.0000 0.0000 34521.3381 -155770.4620 299.3869 -190291.8000 -155670.8057 298.1486 -114.3889 -79.3934 563037.4834 0.5691 0.6800 PRESSURE: 4054000 -7.43586 -81.0733 5.74205 -81.074 -42.9993 -170.41 5.7419 -170.411 -254.768 GPRESSURE: 4054000 33.4471 -32.1751 -1.37632 -84.4984 31.94 -158.317 -19.7854 -141.6 -270.391 PRESSAVG: 4054000 13.6655 -16.2098 14.6 -16.2098 -13.1175 -10.3469 14.6 -10.3469 14.1943 GPRESSAVG: 4054000 13.7456 -16.1959 14.6986 -15.8623 -13.5197 -10.2083 14.5874 -10.1101 14.4275 TIMING: 4054000 CPU: 11100.8, 0.00255648/step Wall: 11100.8, 0.00255648/step, 0.671786 hours remaining, 209.968750 MB of memory in use. ENERGY: 4054000 604.7815 1779.8524 1731.9536 102.2655 -212508.9046 18161.6247 0.0000 0.0000 34477.9694 -155650.4576 299.0108 -190128.4270 -155557.5416 298.2559 -101.7345 -68.3347 560420.4307 4.9141 4.8845 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4055000 WRITING COORDINATES TO RESTART FILE AT STEP 4055000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4055000 -12.7851 106.966 -86.08 106.964 21.3104 -38.2558 -86.0798 -38.2551 -132.446 GPRESSURE: 4055000 48.4077 57.6614 -120.322 130.391 39.56 -89.5652 -28.6539 26.0407 -103.458 PRESSAVG: 4055000 34.0893 7.20137 -37.6556 7.20133 8.90905 0.918285 -37.6557 0.918319 -18.7581 GPRESSAVG: 4055000 33.9404 6.93422 -38.1239 7.34671 9.12601 1.05644 -37.6331 0.654337 -18.859 TIMING: 4055000 CPU: 11103.4, 0.00261396/step Wall: 11103.4, 0.00261396/step, 0.686164 hours remaining, 209.968750 MB of memory in use. ENERGY: 4055000 595.5494 1778.1324 1717.0524 103.6025 -212752.4193 18238.1841 0.0000 0.0000 34509.0978 -155810.8008 299.2808 -190319.8986 -155721.2842 298.2865 -41.3070 -5.1635 559461.9380 8.0801 8.0692 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4055000 WRITING VELOCITIES TO RESTART FILE AT STEP 4055000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4056000 -149.821 48.0893 28.3128 48.0897 159.94 -55.0528 28.3139 -55.0522 -105.53 GPRESSURE: 4056000 -78.3422 99.3122 -18.9091 -3.39092 157.241 -65.3709 50.2137 -19.6033 -73.9615 PRESSAVG: 4056000 11.0652 9.40341 3.45076 9.40346 21.5571 40.8016 3.45077 40.8016 -35.7851 GPRESSAVG: 4056000 10.8565 9.59766 3.44374 9.06531 21.955 40.6529 3.26155 40.8833 -35.9117 TIMING: 4056000 CPU: 11105.9, 0.00257116/step Wall: 11105.9, 0.00257116/step, 0.674215 hours remaining, 209.968750 MB of memory in use. ENERGY: 4056000 582.5005 1823.9944 1714.7476 113.0623 -212694.7406 18259.3817 0.0000 0.0000 34454.7465 -155746.3077 298.8094 -190201.0542 -155654.9549 298.7863 -31.8036 1.6458 559748.3013 -1.0543 -1.0334 LDB: ============= START OF LOAD BALANCING ============== 11110 LDB: ============== END OF LOAD BALANCING =============== 11110 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11110 LDB: ============= START OF LOAD BALANCING ============== 11110.2 LDB: Largest compute 5843 load 0.019118 is 16.1% of average load 0.119054 LDB: Average compute 0.001330 is 1.1% of average load 0.119054 LDB: TIME 11110.2 LOAD: AVG 0.119054 MAX 0.167058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.828 MB LDB: TIME 11110.2 LOAD: AVG 0.119054 MAX 0.167058 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.027 MB LDB: TIME 11110.2 LOAD: AVG 0.119054 MAX 0.167058 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.027 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11110.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11110.2 PRESSURE: 4057000 -106.012 -76.3624 72.8139 -76.3621 -168.118 -3.83592 72.8145 -3.83404 -6.3955 GPRESSURE: 4057000 -49.905 -51.4377 28.2196 -53.2145 -121.571 -47.5145 92.4649 106.681 -10.7476 PRESSAVG: 4057000 14.4998 15.7947 25.8644 15.7946 -7.2109 2.61198 25.8644 2.61195 22.1198 GPRESSAVG: 4057000 14.7113 15.6256 26.2437 16.4774 -7.47988 2.44678 26.0302 2.94659 22.4169 TIMING: 4057000 CPU: 11108.5, 0.00258738/step Wall: 11108.5, 0.00258738/step, 0.67775 hours remaining, 208.363281 MB of memory in use. ENERGY: 4057000 606.2901 1752.5654 1768.5778 108.6345 -212475.6019 18033.2941 0.0000 0.0000 34527.0490 -155679.1910 299.4365 -190206.2400 -155586.0319 298.2758 -93.5085 -60.7413 558969.1792 9.8029 9.8828 PRESSURE: 4058000 -48.6604 147.419 172.417 147.42 56.0831 103.663 172.417 103.664 -73.0177 GPRESSURE: 4058000 31.0305 156.366 199.336 139.339 40.4347 71.1711 83.7225 89.8618 -47.104 PRESSAVG: 4058000 1.71731 10.3796 9.29619 10.3797 -2.54428 9.43622 9.29622 9.4362 -0.196028 GPRESSAVG: 4058000 1.73813 10.3375 8.97752 10.242 -2.54387 9.35511 9.45987 9.02159 -0.173041 TIMING: 4058000 CPU: 11111.1, 0.00257291/step Wall: 11111.1, 0.00257291/step, 0.673245 hours remaining, 208.363281 MB of memory in use. ENERGY: 4058000 576.8125 1793.8106 1756.1831 97.7635 -212394.5985 18171.3513 0.0000 0.0000 34569.4174 -155429.2602 299.8039 -189998.6776 -155346.4444 298.8859 -21.8650 8.1204 561883.6723 -0.3410 -0.3263 PRESSURE: 4059000 -37.6859 -31.6263 -126.698 -31.6264 245.785 14.8795 -126.698 14.8796 95.0927 GPRESSURE: 4059000 29.0272 -120.946 -116.37 -34.615 286.734 -1.51173 -157.296 -8.84307 75.2458 PRESSAVG: 4059000 -31.8716 -23.418 -9.44615 -23.418 43.4301 -4.79544 -9.4461 -4.79544 -10.5086 GPRESSAVG: 4059000 -31.9448 -23.7277 -9.24531 -23.7921 43.2264 -4.44016 -9.66828 -4.82212 -10.4369 TIMING: 4059000 CPU: 11113.7, 0.00257475/step Wall: 11113.7, 0.00257475/step, 0.673011 hours remaining, 208.363281 MB of memory in use. ENERGY: 4059000 612.0442 1787.0633 1733.5302 102.8086 -212567.7630 18539.5932 0.0000 0.0000 34432.9698 -155359.7537 298.6206 -189792.7235 -155262.9329 298.9129 101.0638 130.3356 562640.7616 0.3499 0.2816 PRESSURE: 4060000 -83.9582 -17.156 8.1516 -17.1556 -482.116 -100.89 8.15173 -100.89 -184.105 GPRESSURE: 4060000 -83.4108 -17.0886 44.3582 -53.0843 -440.464 -50.2352 -13.0382 -42.9655 -141.312 PRESSAVG: 4060000 -10.5257 -10.3754 -13.1239 -10.3754 -3.87882 -2.28018 -13.1239 -2.28015 31.0879 GPRESSAVG: 4060000 -10.7369 -10.266 -12.8321 -10.1997 -3.41466 -2.69233 -13.2151 -1.90185 30.5948 TIMING: 4060000 CPU: 11116.2, 0.00257441/step Wall: 11116.2, 0.00257441/step, 0.672208 hours remaining, 208.363281 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: 4060000 624.9085 1761.6112 1709.0791 93.8234 -212178.7167 18057.9431 0.0000 0.0000 34337.4247 -155593.9269 297.7920 -189931.3515 -155501.2486 298.8962 -250.0598 -221.7288 562450.0636 5.5611 5.4811 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 ============== 11120.3 LDB: ============== END OF LOAD BALANCING =============== 11120.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11120.3 LDB: ============= START OF LOAD BALANCING ============== 11120.6 LDB: Largest compute 5843 load 0.017369 is 14.6% of average load 0.119077 LDB: Average compute 0.001334 is 1.1% of average load 0.119077 LDB: TIME 11120.6 LOAD: AVG 0.119077 MAX 0.167092 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 11120.6 LOAD: AVG 0.119077 MAX 0.167092 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: TIME 11120.6 LOAD: AVG 0.119077 MAX 0.167092 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.367 MB LDB: ============== END OF LOAD BALANCING =============== 11120.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11120.6 PRESSURE: 4061000 -150.021 43.2274 -59.0879 43.2282 91.6372 -44.1234 -59.0888 -44.1227 -41.1624 GPRESSURE: 4061000 -138.557 38.6531 -123.105 16.3704 86.8776 -96.1662 -0.550708 -7.2498 34.9846 PRESSAVG: 4061000 -1.65078 -22.0154 6.91482 -22.0155 13.6046 -20.9144 6.91485 -20.9144 -15.9471 GPRESSAVG: 4061000 -1.69536 -22.2267 6.53325 -22.1121 13.4029 -21.1183 7.26988 -20.9296 -15.8351 TIMING: 4061000 CPU: 11118.9, 0.0026029/step Wall: 11118.9, 0.0026029/step, 0.678923 hours remaining, 210.675781 MB of memory in use. ENERGY: 4061000 595.3591 1806.0503 1736.0313 103.8276 -212571.9512 18238.2303 0.0000 0.0000 34094.4684 -155997.9843 295.6849 -190092.4527 -155905.2375 298.1215 -33.1822 -5.5648 560934.3171 -1.3311 -1.3759 PRESSURE: 4062000 -109.1 70.1427 85.5337 70.144 40.672 -39.9471 85.5339 -39.9474 -237.5 GPRESSURE: 4062000 -16.5024 137.098 86.9906 58.5332 35.182 45.2583 77.8208 -25.369 -229.037 PRESSAVG: 4062000 7.69536 12.8566 12.1727 12.8566 39.8753 28.7921 12.1727 28.7921 -34.8166 GPRESSAVG: 4062000 7.68711 12.8987 12.5339 12.6667 40.168 29.2473 12.1858 28.6979 -34.9964 TIMING: 4062000 CPU: 11121.4, 0.00256503/step Wall: 11121.4, 0.00256503/step, 0.668333 hours remaining, 210.746094 MB of memory in use. ENERGY: 4062000 612.1940 1741.2554 1737.9551 94.6550 -212549.7411 18076.6798 0.0000 0.0000 34366.7848 -155920.2171 298.0466 -190287.0019 -155828.9734 297.7869 -101.9762 -70.1190 560940.9988 4.2513 4.2862 PRESSURE: 4063000 126.688 100.924 -55.4577 100.925 -362.603 47.0316 -55.4568 47.032 -212.229 GPRESSURE: 4063000 173.736 172.197 -71.6969 54.8208 -361.439 38.3275 -19.3931 14.6305 -154.018 PRESSAVG: 4063000 -12.9304 0.202279 29.0383 0.202261 -6.08155 -31.7743 29.0382 -31.7742 15.1798 GPRESSAVG: 4063000 -12.9715 0.270351 29.2037 0.432538 -6.36142 -31.7275 29.104 -31.7936 15.4746 TIMING: 4063000 CPU: 11124, 0.00257267/step Wall: 11124, 0.00257267/step, 0.669609 hours remaining, 210.746094 MB of memory in use. ENERGY: 4063000 588.2411 1793.7960 1736.0176 97.1802 -212403.5285 18166.3324 0.0000 0.0000 34448.5868 -155573.3743 298.7560 -190021.9611 -155469.7090 298.3387 -149.3814 -113.9072 562436.1581 -1.2774 -1.2861 PRESSURE: 4064000 7.30683 -121.462 -74.5854 -121.461 53.1613 102.494 -74.5848 102.493 57.6889 GPRESSURE: 4064000 37.2752 -205.029 -56.3891 -86.4392 59.6859 110.618 -92.5805 84.8858 112.644 PRESSAVG: 4064000 14.4331 44.4909 -25.0835 44.4909 -1.22802 -12.8441 -25.0835 -12.8441 -0.241047 GPRESSAVG: 4064000 14.4936 44.2024 -25.1181 44.5077 -1.09166 -13.0759 -25.1325 -12.6764 -0.591143 TIMING: 4064000 CPU: 11126.6, 0.00256676/step Wall: 11126.6, 0.00256676/step, 0.667357 hours remaining, 210.746094 MB of memory in use. ENERGY: 4064000 598.6526 1776.6964 1736.1635 101.0309 -212136.9699 18273.7903 0.0000 0.0000 34428.3408 -155222.2954 298.5804 -189650.6362 -155127.6661 299.2414 39.3857 69.8685 561738.0167 4.3213 4.2703 LDB: ============= START OF LOAD BALANCING ============== 11130.6 LDB: ============== END OF LOAD BALANCING =============== 11130.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11130.6 LDB: ============= START OF LOAD BALANCING ============== 11130.8 LDB: Largest compute 5843 load 0.019311 is 16.2% of average load 0.119085 LDB: Average compute 0.001338 is 1.1% of average load 0.119085 LDB: TIME 11130.8 LOAD: AVG 0.119085 MAX 0.166163 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 11130.8 LOAD: AVG 0.119085 MAX 0.166163 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: TIME 11130.8 LOAD: AVG 0.119085 MAX 0.166163 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.492 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11130.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11130.9 PRESSURE: 4065000 -82.657 -16.746 -149.509 -16.7453 180.096 27.3632 -149.508 27.3632 80.3635 GPRESSURE: 4065000 -34.9105 -34.9651 -63.214 -17.2651 198.016 -62.945 -173.776 141.792 114.801 PRESSAVG: 4065000 -13.2954 1.74926 -17.7723 1.7493 0.0889071 -2.19023 -17.7723 -2.1903 22.7514 GPRESSAVG: 4065000 -12.9805 2.06545 -17.9836 1.43433 0.0858594 -2.32499 -17.2441 -2.18278 22.6484 TIMING: 4065000 CPU: 11129.1, 0.00258111/step Wall: 11129.1, 0.00258111/step, 0.670371 hours remaining, 209.191406 MB of memory in use. ENERGY: 4065000 607.9326 1749.2647 1718.2871 108.0083 -212275.2162 18209.4720 0.0000 0.0000 34530.4888 -155351.7626 299.4663 -189882.2514 -155251.0393 299.9889 59.2676 92.6353 561363.3073 3.1816 3.2512 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 -71.2687 -75.5327 -16.9915 -75.5322 -179.344 -82.5064 -16.992 -82.5061 -190.818 GPRESSURE: 4066000 -29.486 -7.41929 -9.10789 -119.684 -169.705 -42.1461 -34.4588 -64.1503 -158.455 PRESSAVG: 4066000 27.7971 2.85968 1.1413 2.85968 -9.82143 40.3801 1.14128 40.3801 -30.4981 GPRESSAVG: 4066000 27.6216 2.49415 1.08899 3.24257 -9.67123 40.3948 0.654734 40.6834 -30.635 TIMING: 4066000 CPU: 11131.8, 0.00261508/step Wall: 11131.8, 0.00261508/step, 0.678468 hours remaining, 209.191406 MB of memory in use. ENERGY: 4066000 591.4525 1776.3021 1732.9622 111.9502 -212255.7418 18105.4527 0.0000 0.0000 34499.0461 -155438.5759 299.1936 -189937.6221 -155350.0163 299.2618 -147.1435 -119.2151 561410.3221 -4.1742 -4.2282 PRESSURE: 4067000 7.01934 43.0058 99.5275 43.0064 38.0316 -135.688 99.5293 -135.688 -162.562 GPRESSURE: 4067000 64.0794 81.8158 119.75 44.4312 34.5995 -181.543 30.8209 -118.634 -107.836 PRESSAVG: 4067000 10.0276 -13.8946 -13.9758 -13.8946 -8.98855 10.296 -13.9758 10.296 3.29889 GPRESSAVG: 4067000 9.93494 -13.7169 -13.7557 -13.9283 -9.17299 10.1959 -13.8252 10.1039 3.64444 TIMING: 4067000 CPU: 11134.3, 0.00256125/step Wall: 11134.3, 0.00256125/step, 0.663791 hours remaining, 209.191406 MB of memory in use. ENERGY: 4067000 597.0621 1783.8180 1733.5907 94.0649 -212465.0450 18363.1485 0.0000 0.0000 34458.9764 -155434.3843 298.8461 -189893.3607 -155337.6350 298.9407 -39.1702 -3.0523 562934.9114 1.4460 1.4688 PRESSURE: 4068000 -45.2847 -15.1062 -138.735 -15.1069 -155.628 121.466 -138.736 121.466 85.7585 GPRESSURE: 4068000 35.3092 -66.8318 -168.117 -19.6751 -179.632 213.236 -144.843 81.486 121.562 PRESSAVG: 4068000 -8.25754 -13.8976 -12.6864 -13.8976 17.2526 -9.81599 -12.6864 -9.81603 -10.1403 GPRESSAVG: 4068000 -8.33517 -14.3811 -13.1047 -13.8772 17.509 -10.087 -12.9736 -9.77994 -10.2617 TIMING: 4068000 CPU: 11136.9, 0.00255634/step Wall: 11136.9, 0.00255634/step, 0.661808 hours remaining, 209.191406 MB of memory in use. ENERGY: 4068000 632.5684 1798.3263 1723.2502 110.1800 -212504.1470 18305.4055 0.0000 0.0000 34537.1353 -155397.2813 299.5239 -189934.4166 -155305.1432 298.9113 -38.3848 -7.5872 561679.9822 -0.3818 -0.3626 LDB: ============= START OF LOAD BALANCING ============== 11140.9 LDB: ============== END OF LOAD BALANCING =============== 11140.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11140.9 LDB: ============= START OF LOAD BALANCING ============== 11141.2 LDB: Largest compute 5843 load 0.021004 is 17.6% of average load 0.119108 LDB: Average compute 0.001339 is 1.1% of average load 0.119108 LDB: TIME 11141.2 LOAD: AVG 0.119108 MAX 0.16353 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.672 MB LDB: TIME 11141.2 LOAD: AVG 0.119108 MAX 0.16353 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.672 MB LDB: TIME 11141.2 LOAD: AVG 0.119108 MAX 0.16353 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.672 MB LDB: ============== END OF LOAD BALANCING =============== 11141.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11141.2 PRESSURE: 4069000 180.052 5.78086 -1.75444 5.78082 82.2605 74.7556 -1.75522 74.7547 4.56689 GPRESSURE: 4069000 196.978 -30.1183 17.0998 21.0934 120.362 31.3315 -34.5479 31.575 51.3239 PRESSAVG: 4069000 -16.3022 -14.7201 18.5395 -14.7201 23.8151 -7.92094 18.5395 -7.92094 -0.43231 GPRESSAVG: 4069000 -15.9274 -14.3256 18.8507 -14.9227 23.6791 -7.90902 18.4173 -7.84232 -0.395896 TIMING: 4069000 CPU: 11139.4, 0.00257555/step Wall: 11139.4, 0.00257555/step, 0.666067 hours remaining, 207.136719 MB of memory in use. ENERGY: 4069000 580.9375 1766.3356 1752.7464 107.1652 -212380.1926 18332.4068 0.0000 0.0000 34299.5864 -155541.0149 297.4638 -189840.6012 -155444.9525 298.6300 88.9597 122.8880 562276.1138 2.3602 2.4519 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4070000 WRITING COORDINATES TO RESTART FILE AT STEP 4070000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4070000 -137.351 -56.4323 -274.107 -56.4329 -93.3368 14.851 -274.106 14.853 101.227 GPRESSURE: 4070000 -73.256 -33.1293 -167.542 -78.5998 -90.5229 90.4606 -270.965 -58.4095 143.856 PRESSAVG: 4070000 20.4188 3.23571 -27.624 3.23571 -9.37072 23.2726 -27.624 23.2726 -15.7139 GPRESSAVG: 4070000 20.2687 3.23901 -27.7575 3.5669 -9.31259 22.926 -27.4231 23.1755 -15.598 TIMING: 4070000 CPU: 11142.1, 0.00267011/step Wall: 11142.1, 0.00267011/step, 0.689778 hours remaining, 207.136719 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: 4070000 569.1852 1746.1931 1719.7095 103.5847 -212481.8199 18168.3730 0.0000 0.0000 34792.4473 -155382.3271 301.7381 -190174.7743 -155281.9736 299.4004 -43.1535 -6.6410 560134.3926 -1.5553 -1.5473 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4070000 WRITING VELOCITIES TO RESTART FILE AT STEP 4070000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4071000 2.67359 -79.1997 84.0313 -79.1995 54.1695 160.868 84.032 160.868 -111.286 GPRESSURE: 4071000 53.684 -130.132 69.2788 0.224609 89.5911 168.31 25.1867 116.564 -98.5559 PRESSAVG: 4071000 -54.7119 -1.66636 7.34546 -1.66634 3.84445 2.73238 7.34542 2.73233 36.4684 GPRESSAVG: 4071000 -54.8923 -1.74165 6.8588 -1.55713 4.03306 3.25495 7.55538 2.63506 36.4959 TIMING: 4071000 CPU: 11144.7, 0.00257385/step Wall: 11144.7, 0.00257386/step, 0.664198 hours remaining, 207.136719 MB of memory in use. ENERGY: 4071000 609.0091 1786.4087 1754.2453 103.3686 -212341.0162 18367.6887 0.0000 0.0000 34415.8978 -155304.3981 298.4725 -189720.2959 -155207.1890 300.0320 -18.1477 14.9064 563371.9856 -4.7997 -4.7878 PRESSURE: 4072000 -186.271 120.045 -107.672 120.045 -306.028 52.0576 -107.67 52.0573 -267.634 GPRESSURE: 4072000 -165.776 116.898 -42.5022 209.277 -281.64 25.7903 -145.455 21.8114 -208.503 PRESSAVG: 4072000 34.6813 -7.58434 -13.231 -7.58437 -26.7331 -20.3957 -13.231 -20.3957 3.61879 GPRESSAVG: 4072000 34.9772 -7.39614 -12.6153 -7.43946 -26.7221 -20.2803 -13.7759 -20.3798 3.63444 TIMING: 4072000 CPU: 11147.3, 0.00256267/step Wall: 11147.3, 0.00256267/step, 0.660599 hours remaining, 207.136719 MB of memory in use. ENERGY: 4072000 616.4910 1799.1954 1735.1195 93.5695 -212186.8001 18186.7832 0.0000 0.0000 34491.0334 -155264.6080 299.1241 -189755.6414 -155175.1331 299.3153 -253.3111 -218.6398 564489.7228 3.8557 3.9632 LDB: ============= START OF LOAD BALANCING ============== 11151.3 LDB: ============== END OF LOAD BALANCING =============== 11151.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11151.3 LDB: ============= START OF LOAD BALANCING ============== 11151.5 LDB: Largest compute 5843 load 0.021244 is 17.8% of average load 0.119078 LDB: Average compute 0.001337 is 1.1% of average load 0.119078 LDB: TIME 11151.5 LOAD: AVG 0.119078 MAX 0.164186 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.445 MB LDB: TIME 11151.5 LOAD: AVG 0.119078 MAX 0.164186 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: TIME 11151.5 LOAD: AVG 0.119078 MAX 0.164186 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.445 MB LDB: ============== END OF LOAD BALANCING =============== 11151.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11151.5 PRESSURE: 4073000 -24.4363 -41.0503 72.2806 -41.0506 -50.2988 -26.5548 72.2814 -26.5546 -131.993 GPRESSURE: 4073000 56.3292 -57.1589 44.238 10.9582 -48.8753 3.11376 40.1504 -78.91 -115.763 PRESSAVG: 4073000 35.6857 -14.1185 33.6856 -14.1184 -2.46063 8.67251 33.6856 8.67253 -5.98632 GPRESSAVG: 4073000 35.5103 -13.5073 33.4979 -14.4627 -2.36781 8.73853 33.6627 8.89068 -5.70206 TIMING: 4073000 CPU: 11149.8, 0.00257443/step Wall: 11149.8, 0.00257443/step, 0.662915 hours remaining, 209.644531 MB of memory in use. ENERGY: 4073000 573.6239 1730.3241 1707.7570 104.3834 -212237.9734 18145.9711 0.0000 0.0000 34598.7849 -155377.1289 300.0586 -189975.9139 -155287.6339 298.9439 -68.9093 -36.1030 562550.0435 9.0796 9.1468 PRESSURE: 4074000 -77.8299 -7.41375 -159.595 -7.41433 23.722 -0.715689 -159.594 -0.716856 -12.7435 GPRESSURE: 4074000 -41.2829 -4.78803 -120.879 -23.2422 8.83862 10.8214 -163.587 20.9957 67.4201 PRESSAVG: 4074000 -0.902275 -13.6639 -16.6885 -13.6639 22.3592 -3.34849 -16.6885 -3.34852 -21.7307 GPRESSAVG: 4074000 -1.03698 -13.5768 -17.2299 -14.1826 22.4616 -3.73403 -15.9191 -3.50532 -21.9103 TIMING: 4074000 CPU: 11152.4, 0.00256501/step Wall: 11152.4, 0.00256501/step, 0.659777 hours remaining, 209.644531 MB of memory in use. ENERGY: 4074000 548.1363 1759.0697 1740.9601 109.2728 -212123.2102 18291.4360 0.0000 0.0000 34393.0450 -155281.2903 298.2743 -189674.3352 -155184.9733 299.8152 -22.2838 11.6586 564255.9404 -0.0913 -0.1619 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 144.769 -49.9368 -49.32 -49.9359 -66.8303 -42.7613 -49.3201 -42.7614 -60.8223 GPRESSURE: 4075000 194.547 58.8105 34.4193 -114.427 -24.8963 -32.8531 -93.9213 4.72189 -55.7156 PRESSAVG: 4075000 -0.239917 -3.44281 2.28638 -3.44278 -23.8729 -8.28457 2.28638 -8.28462 26.8463 GPRESSAVG: 4075000 -0.484846 -3.41329 2.82441 -2.84441 -23.7939 -7.96296 1.77021 -8.03414 27.0454 TIMING: 4075000 CPU: 11155.6, 0.00322437/step Wall: 11155.6, 0.00322437/step, 0.828484 hours remaining, 209.644531 MB of memory in use. ENERGY: 4075000 609.0302 1755.5176 1755.5942 101.1788 -212152.2180 18258.2348 0.0000 0.0000 34405.6294 -155267.0331 298.3835 -189672.6625 -155174.2260 299.4787 5.7054 37.9784 562487.0758 0.9112 0.9222 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4075000 PRESSURE: 4076000 -103.952 27.0578 -75.5564 27.0581 109.624 -29.2949 -75.5577 -29.2953 1.94429 GPRESSURE: 4076000 -59.5935 -21.2037 -52.2986 111.339 124.835 -3.96532 -126.965 -18.8322 50.1053 PRESSAVG: 4076000 -10.9041 -10.3785 28.8406 -10.3785 13.2121 22.62 28.8405 22.6199 -8.91927 GPRESSAVG: 4076000 -10.525 -11.0594 28.9136 -9.92915 13.0045 22.1525 28.5723 22.5791 -9.12301 TIMING: 4076000 CPU: 11158.2, 0.0026125/step Wall: 11158.2, 0.0026125/step, 0.670542 hours remaining, 209.644531 MB of memory in use. ENERGY: 4076000 585.9405 1774.6978 1727.6058 98.4112 -212163.4838 18268.5837 0.0000 0.0000 34650.6913 -155057.5535 300.5088 -189708.2448 -154960.2284 299.5309 2.5389 38.4489 562677.5158 -2.2038 -2.2145 LDB: ============= START OF LOAD BALANCING ============== 11162.3 LDB: ============== END OF LOAD BALANCING =============== 11162.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11162.3 LDB: ============= START OF LOAD BALANCING ============== 11162.5 LDB: Largest compute 5843 load 0.019614 is 16.5% of average load 0.119092 LDB: Average compute 0.001337 is 1.1% of average load 0.119092 LDB: TIME 11162.5 LOAD: AVG 0.119092 MAX 0.163073 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 11162.5 LOAD: AVG 0.119092 MAX 0.163073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 11162.5 LOAD: AVG 0.119092 MAX 0.163073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: ============== END OF LOAD BALANCING =============== 11162.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11162.5 PRESSURE: 4077000 -166.58 9.72443 -96.2831 9.72494 -55.8134 53.011 -96.2828 53.0122 92.5886 GPRESSURE: 4077000 -93.0563 -27.2078 -91.8833 5.81315 -6.98489 73.1555 -50.7881 22.784 54.9699 PRESSAVG: 4077000 -18.1541 -12.1782 -8.63478 -12.1783 18.8356 -3.92046 -8.63479 -3.92051 11.6915 GPRESSAVG: 4077000 -18.3292 -12.1638 -8.91329 -12.689 19.0278 -3.17194 -8.3911 -4.15733 11.6773 TIMING: 4077000 CPU: 11160.8, 0.00257073/step Wall: 11160.8, 0.00257073/step, 0.659107 hours remaining, 209.652344 MB of memory in use. ENERGY: 4077000 584.7226 1748.0236 1747.9797 100.6080 -212065.9542 18136.1705 0.0000 0.0000 34412.7773 -155335.6726 298.4455 -189748.4499 -155244.0789 299.5317 -43.2683 -15.0238 562754.9195 4.1244 4.1253 PRESSURE: 4078000 20.372 11.4784 106.007 11.4786 271.645 -30.1715 106.006 -30.1695 132.882 GPRESSURE: 4078000 34.6949 -46.166 116.589 129.003 348.883 -175.64 99.3346 -38.0767 139.329 PRESSAVG: 4078000 -20.9314 9.57316 -2.20482 9.57316 11.9538 11.7829 -2.20486 11.7829 -9.20418 GPRESSAVG: 4078000 -20.9435 9.67389 -2.05342 9.97455 11.8622 11.6273 -2.09954 11.7041 -9.07688 TIMING: 4078000 CPU: 11163.4, 0.00255768/step Wall: 11163.4, 0.00255768/step, 0.65505 hours remaining, 209.652344 MB of memory in use. ENERGY: 4078000 605.7919 1776.4488 1730.0189 94.6708 -212418.3340 18451.7125 0.0000 0.0000 34613.2292 -155146.4618 300.1839 -189759.6911 -155058.9307 299.5523 141.6330 174.3023 561242.4333 -6.0606 -6.0527 PRESSURE: 4079000 251.084 85.4348 -51.3385 85.435 -58.2817 59.7791 -51.3389 59.7772 33.3772 GPRESSURE: 4079000 310.129 179.404 14.9834 -73.7174 -17.6828 56.3155 -41.6965 57.6588 30.6376 PRESSAVG: 4079000 41.7577 -4.44281 -11.5407 -4.44285 -32.7553 -3.43987 -11.5408 -3.43987 -9.05635 GPRESSAVG: 4079000 41.9647 -4.40142 -11.4859 -4.75477 -33.0995 -3.42535 -11.6317 -2.94165 -8.94402 TIMING: 4079000 CPU: 11165.9, 0.00255412/step Wall: 11165.9, 0.00255412/step, 0.65343 hours remaining, 209.652344 MB of memory in use. ENERGY: 4079000 579.3330 1787.8681 1747.5715 103.0511 -212168.9714 18211.4802 0.0000 0.0000 34314.6320 -155425.0356 297.5943 -189739.6676 -155338.0216 299.7536 75.3931 107.6944 560474.4206 -0.0180 -0.0263 WRITING VELOCITIES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4080000 WRITING COORDINATES TO RESTART FILE AT STEP 4080000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4080000 -259.809 -11.8629 117.623 -11.8629 -59.4446 103.115 117.622 103.116 -15.8708 GPRESSURE: 4080000 -220.363 -7.37189 68.5717 -35.0993 -49.6591 47.6458 107.268 160.967 40.7954 PRESSAVG: 4080000 -11.3298 12.1688 -20.8234 12.1687 25.1836 8.74955 -20.8234 8.74955 -2.78641 GPRESSAVG: 4080000 -11.2039 12.3048 -20.4694 12.3607 25.2559 8.28723 -21.4278 8.6596 -3.00255 TIMING: 4080000 CPU: 11168.5, 0.00257979/step Wall: 11168.5, 0.00257979/step, 0.659281 hours remaining, 209.652344 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: 4080000 599.5299 1804.2526 1720.6489 110.5224 -211765.4621 17939.7443 0.0000 0.0000 34533.9986 -155056.7654 299.4967 -189590.7640 -154968.3970 299.3160 -111.7082 -76.4087 562052.9172 3.6891 3.6832 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4080000 LDB: ============= START OF LOAD BALANCING ============== 11172.5 LDB: ============== END OF LOAD BALANCING =============== 11172.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11172.5 LDB: ============= START OF LOAD BALANCING ============== 11172.8 LDB: Largest compute 5843 load 0.021361 is 17.9% of average load 0.119074 LDB: Average compute 0.001337 is 1.1% of average load 0.119074 LDB: TIME 11172.8 LOAD: AVG 0.119074 MAX 0.163819 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.605 MB LDB: TIME 11172.8 LOAD: AVG 0.119074 MAX 0.163819 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: TIME 11172.8 LOAD: AVG 0.119074 MAX 0.163819 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11172.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11172.8 PRESSURE: 4081000 -177.679 49.6085 -10.9295 49.6087 -88.5143 -59.3583 -10.9298 -59.359 127.139 GPRESSURE: 4081000 -69.7456 7.72537 -6.61792 45.2186 -71.9355 -111.005 3.32021 8.44604 111.186 PRESSAVG: 4081000 22.6651 10.8823 7.01778 10.8823 -30.363 -12.5606 7.01778 -12.5606 -2.0398 GPRESSAVG: 4081000 22.3224 10.9689 7.00449 10.7479 -30.2323 -12.7226 7.27489 -12.4222 -1.72917 TIMING: 4081000 CPU: 11171.1, 0.0025751/step Wall: 11171.1, 0.0025751/step, 0.657367 hours remaining, 209.972656 MB of memory in use. ENERGY: 4081000 594.0582 1765.6945 1742.3495 109.0136 -212285.5813 18151.4233 0.0000 0.0000 34801.0349 -155122.0073 301.8126 -189923.0423 -155026.8757 300.0575 -46.3513 -10.1650 561612.8943 -3.2459 -3.2130 PRESSURE: 4082000 173.685 -136.058 179.85 -136.058 -171.913 -72.3055 179.85 -72.3055 -164.408 GPRESSURE: 4082000 203.858 -197.225 196.097 -174.898 -120.885 -89.5523 193.788 -83.6144 -138.089 PRESSAVG: 4082000 6.68034 9.14677 6.49749 9.14677 3.78967 -14.7412 6.49749 -14.7412 3.50551 GPRESSAVG: 4082000 6.99043 9.24765 6.32766 9.41287 3.72051 -14.4433 6.8133 -15.0948 3.34677 TIMING: 4082000 CPU: 11173.6, 0.00255968/step Wall: 11173.6, 0.00255968/step, 0.652718 hours remaining, 210.175781 MB of memory in use. ENERGY: 4082000 602.4056 1728.9708 1754.1053 90.3493 -212349.2174 18141.5984 0.0000 0.0000 34634.7508 -155397.0373 300.3705 -190031.7881 -155303.5364 299.2120 -54.2120 -18.3724 561670.6048 4.6585 4.6859 PRESSURE: 4083000 114.068 -52.0927 -138.15 -52.091 -228.17 -12.799 -138.15 -12.7984 -133.932 GPRESSURE: 4083000 107.095 -48.9844 -62.6897 -48.9323 -220.287 8.05855 -211.29 -46.0888 -35.2776 PRESSAVG: 4083000 22.7946 -23.6379 -7.50062 -23.6379 -15.1662 10.8212 -7.50061 10.8212 11.4665 GPRESSAVG: 4083000 22.7983 -23.8251 -7.69723 -23.3676 -15.1144 10.5032 -7.27779 11.5627 11.3453 TIMING: 4083000 CPU: 11176.2, 0.00256434/step Wall: 11176.2, 0.00256434/step, 0.653195 hours remaining, 210.175781 MB of memory in use. ENERGY: 4083000 595.4525 1810.0516 1739.5620 110.0827 -212307.1371 18200.1930 0.0000 0.0000 34336.7356 -155515.0597 297.7860 -189851.7953 -155416.4398 299.1354 -82.6784 -49.4899 562240.3116 6.3650 6.3431 PRESSURE: 4084000 -129.298 -120.236 -58.861 -120.237 254.7 -45.1267 -58.8606 -45.1257 -66.8348 GPRESSURE: 4084000 -37.0603 -231.401 -70.0155 -70.8733 247.895 -46.761 -24.9361 -66.5621 -57.806 PRESSAVG: 4084000 36.1676 -13.6519 2.14955 -13.6518 -24.7378 14.371 2.14957 14.371 -14.8196 GPRESSAVG: 4084000 35.9385 -13.4029 2.26083 -14.1539 -24.7912 14.2286 2.06546 14.3521 -14.8932 TIMING: 4084000 CPU: 11178.8, 0.00256403/step Wall: 11178.8, 0.00256403/step, 0.652403 hours remaining, 210.175781 MB of memory in use. ENERGY: 4084000 634.3362 1781.7303 1744.1547 85.9708 -212494.7634 18395.0776 0.0000 0.0000 34575.5081 -155277.9857 299.8567 -189853.4938 -155180.3451 298.6793 19.5223 51.0096 561870.8529 -1.1299 -1.2487 LDB: ============= START OF LOAD BALANCING ============== 11182.8 LDB: ============== END OF LOAD BALANCING =============== 11182.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11182.8 LDB: ============= START OF LOAD BALANCING ============== 11183 LDB: Largest compute 5843 load 0.019860 is 16.7% of average load 0.119062 LDB: Average compute 0.001339 is 1.1% of average load 0.119062 LDB: TIME 11183 LOAD: AVG 0.119062 MAX 0.163183 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 11183 LOAD: AVG 0.119062 MAX 0.163183 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: TIME 11183 LOAD: AVG 0.119062 MAX 0.163183 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.398 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11183 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11183 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: 4085000 264.265 56.045 1.76206 56.0458 140.1 -20.3344 1.76284 -20.3321 236.546 GPRESSURE: 4085000 334.839 65.2037 49.8483 53.8308 156.426 -59.0488 -22.3888 14.4682 245.948 PRESSAVG: 4085000 -3.64284 3.11824 11.3932 3.11822 13.7372 20.4642 11.3932 20.4642 -16.2936 GPRESSAVG: 4085000 -3.42063 3.33873 11.6613 3.30543 13.7013 20.8128 10.7663 20.5526 -16.4113 TIMING: 4085000 CPU: 11181.4, 0.00263588/step Wall: 11181.4, 0.00263588/step, 0.669954 hours remaining, 208.753906 MB of memory in use. ENERGY: 4085000 582.0408 1770.6070 1716.0294 104.0378 -212840.7038 18666.2778 0.0000 0.0000 34420.0886 -155581.6225 298.5089 -190001.7111 -155487.1790 298.9078 213.6369 245.7374 560759.7048 -2.0664 -2.0435 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4085000 PRESSURE: 4086000 -257.356 -131.955 -41.8105 -131.956 -71.7263 -116.986 -41.8106 -116.986 320.993 GPRESSURE: 4086000 -181.841 -93.5088 -81.924 -59.5111 -8.81885 -101.393 -15.4828 -96.7156 305.268 PRESSAVG: 4086000 -44.3458 -1.68969 9.12544 -1.68966 -6.19569 8.52612 9.12545 8.52616 28.5308 GPRESSAVG: 4086000 -44.3261 -1.62576 8.69026 -1.73393 -6.31346 8.67353 9.76723 8.24142 28.7645 TIMING: 4086000 CPU: 11183.9, 0.00255746/step Wall: 11183.9, 0.00255746/step, 0.64931 hours remaining, 208.753906 MB of memory in use. ENERGY: 4086000 593.7681 1769.8899 1740.9164 116.1483 -211934.0582 18218.6039 0.0000 0.0000 34590.3323 -154904.3993 299.9853 -189494.7316 -154810.4078 299.0550 -2.6965 38.2026 562478.2876 -7.3369 -7.2917 PRESSURE: 4087000 36.7405 54.7811 -226.782 54.7817 113.736 -52.5905 -226.783 -52.5911 103.921 GPRESSURE: 4087000 70.6266 57.9593 -266.262 9.15087 153.683 -146.807 -221.244 41.3853 110.138 PRESSAVG: 4087000 11.9803 14.8429 -5.76471 14.8429 -10.8272 9.67893 -5.76472 9.67896 5.40645 GPRESSAVG: 4087000 11.8669 14.5327 -6.01507 14.9004 -10.8555 9.56299 -5.97798 9.79803 5.28159 TIMING: 4087000 CPU: 11186.5, 0.00255855/step Wall: 11186.5, 0.00255855/step, 0.648877 hours remaining, 208.753906 MB of memory in use. ENERGY: 4087000 596.2636 1801.8287 1762.5648 111.2626 -212313.9074 18492.6057 0.0000 0.0000 34433.6118 -155115.7702 298.6261 -189549.3820 -155020.9854 299.8263 84.7993 111.4824 563181.2331 2.1865 2.0977 PRESSURE: 4088000 -4.54174 33.5185 -149.962 33.5182 -85.197 28.6735 -149.962 28.6737 -107.621 GPRESSURE: 4088000 32.2886 40.6635 -131.473 -2.89495 -68.3367 -4.41168 -170.156 79.2101 -57.3899 PRESSAVG: 4088000 -30.1654 9.8866 0.889627 9.88662 23.0053 -3.93671 0.889641 -3.93669 6.54908 GPRESSAVG: 4088000 -29.987 9.62083 1.31171 10.0289 22.9439 -3.76581 0.819131 -3.77483 6.8087 TIMING: 4088000 CPU: 11189.1, 0.0025604/step Wall: 11189.1, 0.0025604/step, 0.648635 hours remaining, 208.753906 MB of memory in use. ENERGY: 4088000 603.0981 1804.3347 1727.7502 101.2322 -212322.5703 18198.5017 0.0000 0.0000 34485.2300 -155402.4234 299.0738 -189887.6534 -155305.1105 299.2720 -65.7866 -31.1460 561923.9321 -0.2037 -0.0781 LDB: ============= START OF LOAD BALANCING ============== 11193.1 LDB: ============== END OF LOAD BALANCING =============== 11193.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11193.1 LDB: ============= START OF LOAD BALANCING ============== 11193.3 LDB: Largest compute 5843 load 0.021223 is 17.8% of average load 0.119072 LDB: Average compute 0.001338 is 1.1% of average load 0.119072 LDB: TIME 11193.4 LOAD: AVG 0.119072 MAX 0.161843 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.117 MB LDB: TIME 11193.4 LOAD: AVG 0.119072 MAX 0.161843 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: TIME 11193.4 LOAD: AVG 0.119072 MAX 0.161843 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11193.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11193.4 PRESSURE: 4089000 -341.291 5.3909 -80.7298 5.39317 -238.478 -131.167 -80.7297 -131.163 -159.211 GPRESSURE: 4089000 -300.522 0.747456 -126 79.1067 -255.489 -107.454 -127.426 -108.699 -83.6275 PRESSAVG: 4089000 -16.146 0.468122 -11.5763 0.468146 1.36801 3.67079 -11.5763 3.67083 9.85351 GPRESSAVG: 4089000 -15.9116 0.691124 -11.3459 0.283867 0.955297 3.60599 -11.5787 3.85801 10.0152 TIMING: 4089000 CPU: 11191.6, 0.00256999/step Wall: 11191.6, 0.00256999/step, 0.65035 hours remaining, 207.839844 MB of memory in use. ENERGY: 4089000 591.3183 1794.1759 1708.9237 101.4242 -211739.2907 17937.5681 0.0000 0.0000 34624.0515 -154981.8290 300.2777 -189605.8805 -154886.5476 300.2475 -246.3267 -213.2126 564151.6481 -1.6415 -1.6470 WRITING VELOCITIES TO RESTART FILE AT STEP 4090000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4090000 WRITING COORDINATES TO RESTART FILE AT STEP 4090000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4090000 44.3613 -117.07 49.3454 -117.07 121.021 3.18179 49.3452 3.18205 141.339 GPRESSURE: 4090000 79.3721 -70.1749 36.3496 -62.142 147.658 8.6591 32.5006 -19.4729 174.468 PRESSAVG: 4090000 -18.0606 -15.0874 17.0258 -15.0874 2.92945 -36.8365 17.0258 -36.8365 14.2607 GPRESSAVG: 4090000 -18.3756 -14.7807 17.4797 -15.1235 3.49787 -36.8982 16.7983 -37.2782 14.3896 TIMING: 4090000 CPU: 11194.2, 0.00259453/step Wall: 11194.2, 0.00259453/step, 0.655839 hours remaining, 207.839844 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: 4090000 611.4791 1817.3287 1745.2715 103.3121 -212186.0875 18413.7163 0.0000 0.0000 34410.0149 -155084.9650 298.4215 -189494.9799 -154996.4103 300.4087 102.2404 133.8328 561255.5385 -0.2902 -0.1627 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4090000 PRESSURE: 4091000 16.4698 -63.2627 -128.347 -63.2623 21.8382 -16.6697 -128.345 -16.6709 -247.12 GPRESSURE: 4091000 7.96696 -66.7472 -39.4743 -39.8475 70.2447 -58.0799 -121.073 -2.95031 -191.881 PRESSAVG: 4091000 18.0006 -12.1321 -8.85702 -12.1321 -7.54326 -13.6073 -8.85703 -13.6073 -11.2994 GPRESSAVG: 4091000 18.2527 -12.3474 -9.43627 -12.2634 -7.49298 -13.7676 -8.58041 -13.4394 -11.7285 TIMING: 4091000 CPU: 11196.8, 0.00256039/step Wall: 11196.8, 0.00256039/step, 0.646499 hours remaining, 207.839844 MB of memory in use. ENERGY: 4091000 602.1534 1820.1242 1724.2304 95.6745 -212069.1552 18145.8051 0.0000 0.0000 34641.0626 -155040.1050 300.4253 -189681.1676 -154952.0588 300.3659 -69.6040 -37.8898 562189.6676 -0.2807 -0.3229 PRESSURE: 4092000 36.4156 34.9386 102.797 34.9376 106.736 -51.9396 102.798 -51.9388 328.842 GPRESSURE: 4092000 100.062 -4.93929 21.3531 -34.4604 107.45 -53.1763 112.369 -27.6105 365.532 PRESSAVG: 4092000 -21.8894 -16.2304 -11.9207 -16.2303 2.71405 -32.6902 -11.9206 -32.6902 25.5984 GPRESSAVG: 4092000 -21.9937 -16.3898 -11.6153 -15.8222 2.51735 -32.8714 -12.2228 -32.9607 25.7542 TIMING: 4092000 CPU: 11199.3, 0.00255491/step Wall: 11199.3, 0.00255491/step, 0.644406 hours remaining, 207.839844 MB of memory in use. ENERGY: 4092000 630.7924 1748.3208 1748.2989 104.8900 -212120.4892 18319.5914 0.0000 0.0000 34596.5120 -154972.0837 300.0389 -189568.5957 -154876.6379 300.2246 157.3310 191.0144 560904.8267 2.1410 2.0926 LDB: ============= START OF LOAD BALANCING ============== 11203.4 LDB: ============== END OF LOAD BALANCING =============== 11203.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11203.4 LDB: ============= START OF LOAD BALANCING ============== 11203.6 LDB: Largest compute 5843 load 0.022812 is 19.2% of average load 0.119073 LDB: Average compute 0.001346 is 1.1% of average load 0.119073 LDB: TIME 11203.6 LOAD: AVG 0.119073 MAX 0.161883 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.09 MB LDB: TIME 11203.6 LOAD: AVG 0.119073 MAX 0.161883 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: TIME 11203.6 LOAD: AVG 0.119073 MAX 0.161883 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.09 MB LDB: ============== END OF LOAD BALANCING =============== 11203.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11203.6 PRESSURE: 4093000 -126.814 200.814 -57.4956 200.816 -72.5631 59.9155 -57.4958 59.9164 63.6018 GPRESSURE: 4093000 -84.6686 146.736 -97.7989 199.538 -32.1371 91.3247 -109.206 5.49731 81.8997 PRESSAVG: 4093000 -12.1238 29.6331 -25.233 29.6331 -2.52161 7.05067 -25.233 7.05066 22.3571 GPRESSAVG: 4093000 -12.1174 29.6689 -25.4488 29.6393 -2.44294 7.69472 -25.4781 6.77205 21.9893 TIMING: 4093000 CPU: 11201.9, 0.00257451/step Wall: 11201.9, 0.00257451/step, 0.648633 hours remaining, 208.683594 MB of memory in use. ENERGY: 4093000 630.9936 1766.3952 1740.1760 104.6193 -212214.7334 18099.4182 0.0000 0.0000 34625.1680 -155247.9630 300.2874 -189873.1311 -155155.8085 300.3638 -45.2586 -11.6354 561153.0065 2.5706 2.4763 PRESSURE: 4094000 -13.0387 -23.5816 26.2367 -23.5807 -158.375 84.016 26.2367 84.0173 40.9299 GPRESSURE: 4094000 17.8281 0.00353921 32.113 -142.716 -98.3468 55.3856 44.7932 70.9777 49.1225 PRESSAVG: 4094000 36.8296 -24.5269 -21.6008 -24.5269 -8.04361 23.2119 -21.6007 23.2119 -18.9498 GPRESSAVG: 4094000 36.8664 -24.4376 -21.4832 -24.4663 -8.27485 22.4989 -21.2155 23.6924 -18.9272 TIMING: 4094000 CPU: 11204.5, 0.00256492/step Wall: 11204.5, 0.00256492/step, 0.645505 hours remaining, 208.683594 MB of memory in use. ENERGY: 4094000 615.1985 1848.2009 1722.8951 110.4661 -212153.4878 18110.8973 0.0000 0.0000 34324.4087 -155421.4212 297.6791 -189745.8298 -155330.2643 299.4654 -43.4946 -10.4654 561409.7630 3.2787 3.2214 PRESSURE: 4095000 91.4884 -145.919 140.505 -145.919 71.6184 -189.54 140.505 -189.541 42.5172 GPRESSURE: 4095000 143.747 -173.118 95.9633 -172.239 112.344 -188.438 150.682 -184.369 48.8016 PRESSAVG: 4095000 -4.07383 -18.0795 -24.4152 -18.0795 9.0955 -3.44493 -24.4152 -3.44496 1.36101 GPRESSAVG: 4095000 -3.96107 -18.4462 -24.2244 -17.7752 9.31044 -3.41568 -24.3675 -3.84729 1.30688 TIMING: 4095000 CPU: 11207.1, 0.00256824/step Wall: 11207.1, 0.00256824/step, 0.645628 hours remaining, 208.683594 MB of memory in use. ENERGY: 4095000 598.6969 1788.3500 1737.9536 107.0684 -212909.2551 18457.6491 0.0000 0.0000 34794.5805 -155424.9566 301.7566 -190219.5371 -155338.2900 299.2259 68.5413 101.6308 561147.7649 2.1276 2.2188 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4095000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4095000 WRITING COORDINATES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4095000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4096000 -21.2219 -188.331 -66.3958 -188.33 -173.156 -143.574 -66.3957 -143.574 -100.382 GPRESSURE: 4096000 -46.6807 -136.691 26.511 -159.006 -97.9439 -193.56 -91.4003 -70.4791 -46.5717 PRESSAVG: 4096000 -2.62206 -36.1864 -38.243 -36.1863 19.9113 17.9125 -38.243 17.9125 -22.1634 GPRESSAVG: 4096000 -2.8599 -36.0912 -37.8423 -36.6891 20.1745 18.0326 -38.0454 17.9844 -22.163 TIMING: 4096000 CPU: 11209.6, 0.0025837/step Wall: 11209.6, 0.0025837/step, 0.648797 hours remaining, 208.683594 MB of memory in use. ENERGY: 4096000 629.2961 1801.8530 1732.6206 104.6308 -212304.0056 18126.2285 0.0000 0.0000 34333.7905 -155575.5860 297.7604 -189909.3765 -155480.0613 299.1838 -98.2532 -63.7321 560588.8170 -1.6247 -1.6161 LDB: ============= START OF LOAD BALANCING ============== 11213.7 LDB: ============== END OF LOAD BALANCING =============== 11213.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11213.7 LDB: ============= START OF LOAD BALANCING ============== 11213.9 LDB: Largest compute 5843 load 0.022378 is 18.8% of average load 0.119205 LDB: Average compute 0.001340 is 1.1% of average load 0.119205 LDB: TIME 11213.9 LOAD: AVG 0.119205 MAX 0.160975 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 11213.9 LOAD: AVG 0.119205 MAX 0.160975 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 11213.9 LOAD: AVG 0.119205 MAX 0.160975 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: ============== END OF LOAD BALANCING =============== 11213.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11213.9 PRESSURE: 4097000 -254.022 -153.926 42.1721 -153.926 -267.212 -53.572 42.1718 -53.5713 74.3489 GPRESSURE: 4097000 -182.632 -187.374 61.1901 -138.569 -250.662 -41.7504 26.0404 -107.528 79.9301 PRESSAVG: 4097000 13.9951 8.09439 -12.9531 8.09442 23.7288 -0.735517 -12.9531 -0.735539 -15.8839 GPRESSAVG: 4097000 14.191 7.79241 -13.3833 8.55086 23.6367 -0.486757 -13.1245 -0.81524 -16.2712 TIMING: 4097000 CPU: 11212.2, 0.00257775/step Wall: 11212.2, 0.00257775/step, 0.646586 hours remaining, 210.417969 MB of memory in use. ENERGY: 4097000 583.1185 1807.0193 1731.2461 87.6370 -212231.6237 17988.3867 0.0000 0.0000 34867.2215 -155166.9946 302.3866 -190034.2161 -155076.7865 299.2864 -148.9618 -117.7881 562116.1058 7.2800 7.1855 PRESSURE: 4098000 118.957 -113.651 28.9873 -113.651 -342.431 -74.4692 28.9865 -74.4684 -333.468 GPRESSURE: 4098000 124.066 -238.97 23.4639 0.674885 -305.651 -72.5961 39.3223 -105.971 -288.642 PRESSAVG: 4098000 15.1368 -17.1401 38.4213 -17.1401 3.67219 25.8469 38.4213 25.8469 -19.2197 GPRESSAVG: 4098000 15.3073 -17.3025 38.3384 -17.498 3.75205 25.9406 39.2424 25.6829 -19.2126 TIMING: 4098000 CPU: 11214.8, 0.0025713/step Wall: 11214.8, 0.0025713/step, 0.644254 hours remaining, 210.417969 MB of memory in use. ENERGY: 4098000 668.7353 1776.7497 1709.0790 85.8934 -212323.8335 18189.7515 0.0000 0.0000 34554.7962 -155338.8285 299.6771 -189893.6246 -155247.5407 299.3522 -185.6471 -156.7423 561735.9070 -0.1369 -0.0511 PRESSURE: 4099000 -138.454 180.997 -3.19673 180.996 -219.442 54.901 -3.19546 54.9007 131.023 GPRESSURE: 4099000 -100.724 59.9194 39.2531 163.423 -145.791 77.4783 -30.8229 -87.18 108.706 PRESSAVG: 4099000 21.6474 8.00763 20.5353 8.00766 -11.5212 19.0129 20.5353 19.0129 -2.11766 GPRESSAVG: 4099000 21.78 8.19766 20.5989 8.1107 -11.5179 19.2014 20.3805 18.6808 -2.06834 TIMING: 4099000 CPU: 11217.3, 0.00256248/step Wall: 11217.3, 0.00256248/step, 0.641332 hours remaining, 210.417969 MB of memory in use. ENERGY: 4099000 625.3274 1851.3102 1734.4195 98.5495 -212008.7941 18005.8447 0.0000 0.0000 34322.9528 -155370.3900 297.6664 -189693.3429 -155280.0251 299.3978 -75.6243 -45.9364 561962.1097 2.6695 2.7313 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 PRESSURE: 4100000 19.1659 -37.5277 -18.5846 -37.5271 -103.208 -57.9322 -18.5843 -57.9307 -22.5697 GPRESSURE: 4100000 95.5438 -49.7543 -4.0543 -39.2446 -133.54 -130.14 7.06637 40.668 13.1173 PRESSAVG: 4100000 42.3656 26.7095 -19.8439 26.7095 -12.7326 -2.99565 -19.8439 -2.99564 -2.57695 GPRESSAVG: 4100000 42.5405 26.9025 -20.3459 26.5918 -12.9175 -3.61911 -20.0147 -2.51782 -2.49177 TIMING: 4100000 CPU: 11220, 0.00265621/step Wall: 11220, 0.00265621/step, 0.664053 hours remaining, 210.417969 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: 4100000 607.8724 1800.1704 1740.0851 103.1653 -212150.2633 18210.8060 0.0000 0.0000 34442.9904 -155245.1738 298.7075 -189688.1641 -155153.4288 299.0378 -35.5374 -8.2929 561448.0416 9.0187 9.0437 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4100000 LDB: ============= START OF LOAD BALANCING ============== 11224 LDB: ============== END OF LOAD BALANCING =============== 11224 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11224 LDB: ============= START OF LOAD BALANCING ============== 11224.3 LDB: Largest compute 5843 load 0.021481 is 18.0% of average load 0.119064 LDB: Average compute 0.001342 is 1.1% of average load 0.119064 LDB: TIME 11224.3 LOAD: AVG 0.119064 MAX 0.1616 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 11224.3 LOAD: AVG 0.119064 MAX 0.1616 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 11224.3 LOAD: AVG 0.119064 MAX 0.1616 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11224.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11224.3 PRESSURE: 4101000 -176.922 -64.5861 -5.15685 -64.5863 -118.504 -5.20883 -5.15801 -5.20994 -253.129 GPRESSURE: 4101000 -107.682 -78.0925 17.758 -64.5561 -84.7686 -9.42638 71.2992 50.0884 -257.44 PRESSAVG: 4101000 36.5601 -12.2476 -7.34509 -12.2476 -21.2273 -10.5876 -7.34512 -10.5876 4.70618 GPRESSAVG: 4101000 36.5632 -11.8668 -6.46603 -12.092 -21.2455 -9.66648 -7.67895 -11.1872 4.57688 TIMING: 4101000 CPU: 11222.6, 0.00256859/step Wall: 11222.6, 0.0025686/step, 0.641435 hours remaining, 210.933594 MB of memory in use. ENERGY: 4101000 581.2754 1786.6290 1741.6175 99.5783 -211914.1488 17973.7156 0.0000 0.0000 34482.7529 -155248.5801 299.0523 -189731.3329 -155157.3829 299.1614 -182.8516 -149.9634 561995.1119 6.6796 6.6315 PRESSURE: 4102000 -112.141 -32.7017 -39.8376 -32.7024 -20.9753 -111.473 -39.8371 -111.473 -196.138 GPRESSURE: 4102000 -108.065 24.0511 -1.80363 -25.1451 44.1973 -104.326 -46.6969 -111.904 -168.229 PRESSAVG: 4102000 43.4092 -2.00035 -24.9743 -2.00035 -13.8722 -14.7733 -24.9743 -14.7734 -21.7389 GPRESSAVG: 4102000 43.2481 -2.39893 -24.9705 -2.26698 -13.9735 -15.325 -24.5765 -14.458 -21.6365 TIMING: 4102000 CPU: 11225.1, 0.00256587/step Wall: 11225.1, 0.00256587/step, 0.640042 hours remaining, 211.003906 MB of memory in use. ENERGY: 4102000 605.0396 1755.5529 1740.5613 95.7960 -212543.3362 18232.8387 0.0000 0.0000 34517.3388 -155596.2089 299.3523 -190113.5477 -155498.8021 298.8208 -109.7514 -77.3656 561666.9216 2.5994 2.5460 PRESSURE: 4103000 101.382 -73.7178 -15.5612 -73.7182 182.268 -17.908 -15.5605 -17.908 -211.09 GPRESSURE: 4103000 114.126 -57.4752 -44.5524 0.593312 224.493 57.4757 -21.6551 -76.1473 -163.462 PRESSAVG: 4103000 14.6854 19.6528 -4.15028 19.6528 34.0451 33.4668 -4.15028 33.4668 -25.765 GPRESSAVG: 4103000 14.3768 19.4473 -4.57372 19.8761 34.239 33.2159 -4.18477 33.653 -25.9251 TIMING: 4103000 CPU: 11227.7, 0.00256232/step Wall: 11227.7, 0.00256232/step, 0.638444 hours remaining, 211.003906 MB of memory in use. ENERGY: 4103000 629.0035 1779.4926 1743.9692 101.4294 -212289.7804 18193.6016 0.0000 0.0000 34258.2972 -155583.9870 297.1057 -189842.2842 -155493.8922 298.9171 24.1868 58.3858 560761.2000 7.6552 7.5636 PRESSURE: 4104000 34.7456 -147.521 -25.9944 -147.521 82.8512 12.2116 -25.9948 12.212 81.7402 GPRESSURE: 4104000 40.4057 -145.315 -82.2817 -130.798 134.321 73.8866 -68.7348 -45.224 126.128 PRESSAVG: 4104000 -6.44602 6.56587 5.80815 6.56589 17.2403 14.0454 5.80813 14.0454 10.7822 GPRESSAVG: 4104000 -6.47544 6.58193 6.40188 6.56196 17.3229 14.105 5.50529 14.2407 10.7857 TIMING: 4104000 CPU: 11230.3, 0.00256613/step Wall: 11230.3, 0.00256613/step, 0.63868 hours remaining, 211.003906 MB of memory in use. ENERGY: 4104000 596.2489 1816.1301 1749.8694 88.7195 -212393.6023 18254.9843 0.0000 0.0000 34270.8381 -155616.8119 297.2145 -189887.6501 -155523.5966 298.4916 66.4457 100.2849 560620.3325 7.1921 7.2111 LDB: ============= START OF LOAD BALANCING ============== 11234.3 LDB: ============== END OF LOAD BALANCING =============== 11234.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11234.3 LDB: ============= START OF LOAD BALANCING ============== 11234.6 LDB: Largest compute 5843 load 0.022010 is 18.5% of average load 0.119152 LDB: Average compute 0.001340 is 1.1% of average load 0.119152 LDB: TIME 11234.6 LOAD: AVG 0.119152 MAX 0.161031 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.18 MB LDB: TIME 11234.6 LOAD: AVG 0.119152 MAX 0.161031 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: TIME 11234.6 LOAD: AVG 0.119152 MAX 0.161031 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.18 MB LDB: ============== END OF LOAD BALANCING =============== 11234.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11234.6 PRESSURE: 4105000 105.735 144.403 66.4145 144.404 -205.672 -133.77 66.4138 -133.77 28.9097 GPRESSURE: 4105000 97.5072 87.3488 62.4424 138.705 -171.621 -162.544 51.3023 -52.5243 103.738 PRESSAVG: 4105000 35.6586 -10.9459 -1.09378 -10.9459 -8.57497 21.1225 -1.09377 21.1225 -32.6301 GPRESSAVG: 4105000 35.8467 -11.0968 -1.17415 -10.855 -8.56066 21.3915 -1.23776 20.8531 -32.8911 TIMING: 4105000 CPU: 11232.8, 0.00258051/step Wall: 11232.8, 0.00258051/step, 0.641543 hours remaining, 209.312500 MB of memory in use. ENERGY: 4105000 617.0057 1721.4434 1719.1825 109.9944 -212235.3363 18361.2849 0.0000 0.0000 34202.1669 -155504.2584 296.6189 -189706.4254 -155412.9169 298.6674 -23.6755 9.8745 563293.8783 -1.8488 -1.8684 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 WRITING VELOCITIES TO RESTART FILE AT STEP 4105000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4106000 68.9391 0.179874 78.4824 0.179321 -226.601 -71.8026 78.482 -71.802 -49.3965 GPRESSURE: 4106000 168.566 -75.8157 110.34 46.5483 -189.791 -97.3926 -13.5291 -49.6755 -72.4571 PRESSAVG: 4106000 10.9018 -15.8716 6.80436 -15.8716 -8.89692 -3.64886 6.80436 -3.64882 2.23148 GPRESSAVG: 4106000 11.0253 -15.463 6.45821 -16.2942 -8.8919 -3.82312 7.32123 -3.47653 2.18059 TIMING: 4106000 CPU: 11235.4, 0.00259692/step Wall: 11235.4, 0.00259692/step, 0.644901 hours remaining, 209.437500 MB of memory in use. ENERGY: 4106000 612.6246 1784.8988 1748.3943 93.6136 -212051.4836 18090.5124 0.0000 0.0000 34480.6060 -155240.8339 299.0337 -189721.4398 -155151.9935 299.1933 -69.0196 -31.2274 560747.3812 1.4121 1.4380 PRESSURE: 4107000 264.844 -20.5157 -13.6355 -20.5157 12.8741 -9.24323 -13.6356 -9.24273 -28.5545 GPRESSURE: 4107000 288.01 -98.7855 -8.22216 -16.591 56.4876 14.7855 38.94 34.9884 3.83581 PRESSAVG: 4107000 2.94346 27.3959 0.633696 27.3959 8.98242 10.9065 0.633727 10.9064 4.98857 GPRESSAVG: 4107000 2.93711 27.248 0.860381 27.4032 8.79901 10.638 0.366168 10.9826 5.2011 TIMING: 4107000 CPU: 11238, 0.00255992/step Wall: 11238, 0.00255992/step, 0.635003 hours remaining, 209.437500 MB of memory in use. ENERGY: 4107000 592.6024 1803.3279 1732.3460 106.1154 -212573.0750 18446.8185 0.0000 0.0000 34529.6903 -155362.1744 299.4594 -189891.8647 -155276.3180 299.9380 83.0545 116.1112 563248.4620 5.6381 5.6457 PRESSURE: 4108000 -173.184 118.246 -65.3603 118.247 -170.712 -19.8252 -65.3617 -19.8253 88.8274 GPRESSURE: 4108000 -116.687 175.83 -97.7608 126.901 -132.298 3.90755 -24.2663 -30.3927 87.7301 PRESSAVG: 4108000 -25.3015 -6.54976 25.8185 -6.54978 -16.2113 -35.194 25.8184 -35.194 20.9364 GPRESSAVG: 4108000 -25.2845 -6.7115 25.5806 -6.69394 -16.2635 -34.9357 25.9662 -35.1301 21.0679 TIMING: 4108000 CPU: 11240.6, 0.00255247/step Wall: 11240.6, 0.00255247/step, 0.632444 hours remaining, 209.437500 MB of memory in use. ENERGY: 4108000 611.1740 1797.2100 1742.7093 111.2429 -212307.5029 18186.5557 0.0000 0.0000 34355.8481 -155502.7628 297.9517 -189858.6110 -155406.9080 299.0140 -85.0231 -53.7516 560934.3904 -6.8588 -6.8267 LDB: ============= START OF LOAD BALANCING ============== 11244.6 LDB: ============== END OF LOAD BALANCING =============== 11244.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11244.6 LDB: ============= START OF LOAD BALANCING ============== 11244.8 LDB: Largest compute 5843 load 0.020323 is 17.1% of average load 0.119049 LDB: Average compute 0.001339 is 1.1% of average load 0.119049 LDB: TIME 11244.8 LOAD: AVG 0.119049 MAX 0.159524 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 11244.8 LOAD: AVG 0.119049 MAX 0.159524 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: TIME 11244.8 LOAD: AVG 0.119049 MAX 0.159524 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.258 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11244.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11244.8 PRESSURE: 4109000 -101.341 -175.616 65.3343 -175.616 123.691 38.1774 65.3346 38.1764 79.319 GPRESSURE: 4109000 -42.3159 -188.402 72.0643 -144.449 196.233 25.5492 -1.63887 20.2545 55.9337 PRESSAVG: 4109000 14.9054 0.996443 -15.357 0.996439 -8.52211 -17.9931 -15.357 -17.993 -2.80465 GPRESSAVG: 4109000 14.7693 0.883875 -15.6081 1.16551 -8.36189 -17.8062 -15.4914 -17.9119 -2.9639 TIMING: 4109000 CPU: 11243.1, 0.0025746/step Wall: 11243.1, 0.0025746/step, 0.637214 hours remaining, 208.160156 MB of memory in use. ENERGY: 4109000 618.2485 1857.1860 1729.2384 109.3919 -212508.4604 18311.8769 0.0000 0.0000 34379.7732 -155502.7454 298.1592 -189882.5186 -155409.1013 298.7181 33.8897 69.9501 563971.1729 1.1929 1.1479 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4110000 WRITING COORDINATES TO RESTART FILE AT STEP 4110000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4110000 -317.032 -170.71 40.2387 -170.709 -269.326 17.1909 40.2395 17.1927 -42.9762 GPRESSURE: 4110000 -252.839 -85.0332 67.3758 -210.293 -268.796 -11.9427 -19.1862 59.8215 7.00662 PRESSAVG: 4110000 14.0792 -4.91319 20.9318 -4.91319 -7.32966 -12.5524 20.9319 -12.5524 -18.9987 GPRESSAVG: 4110000 14.0086 -4.94844 21.4241 -4.97953 -7.26146 -12.3142 20.6956 -12.6485 -18.8805 TIMING: 4110000 CPU: 11245.7, 0.00257642/step Wall: 11245.7, 0.00257642/step, 0.636948 hours remaining, 208.363281 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: 4110000 571.5060 1852.4167 1739.2637 100.8581 -212380.0816 18046.8752 0.0000 0.0000 34580.4291 -155488.7329 299.8994 -190069.1620 -155398.6572 298.5136 -209.7781 -171.5431 562309.6998 -4.0831 -4.0445 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4110000 WRITING VELOCITIES TO RESTART FILE AT STEP 4110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4111000 196.417 -58.0921 -97.8228 -58.0921 -88.3807 132.84 -97.824 132.84 -63.1097 GPRESSURE: 4111000 224.371 -42.0677 -111.335 -58.0164 -40.4502 79.3702 -64.5589 141.335 -41.4641 PRESSAVG: 4111000 49.0542 -10.9364 18.8762 -10.9364 -19.7309 -5.78899 18.8762 -5.78903 -31.2944 GPRESSAVG: 4111000 49.1297 -10.7195 18.6288 -10.9772 -20.1642 -6.44917 19.057 -4.86024 -31.017 TIMING: 4111000 CPU: 11248.3, 0.00256986/step Wall: 11248.3, 0.00256986/step, 0.634613 hours remaining, 208.363281 MB of memory in use. ENERGY: 4111000 610.8172 1773.8732 1760.0108 109.0969 -212568.7282 18412.0227 0.0000 0.0000 34279.8991 -155623.0082 297.2931 -189902.9073 -155535.6085 298.7495 14.9754 47.4856 561690.4561 -0.6570 -0.6838 PRESSURE: 4112000 -16.7127 -100.428 -19.5678 -100.427 55.3414 -4.72059 -19.5677 -4.7215 -75.6581 GPRESSURE: 4112000 2.66333 -209.414 73.3262 -3.15093 94.0648 -14.8469 8.48164 -55.846 -23.0736 PRESSAVG: 4112000 23.5953 -30.2622 1.99331 -30.2621 -4.8336 -1.17151 1.99332 -1.17159 -13.774 GPRESSAVG: 4112000 23.5588 -30.3386 1.90948 -30.0347 -4.58867 -0.85921 2.01125 -1.14348 -13.9943 TIMING: 4112000 CPU: 11250.8, 0.00255483/step Wall: 11250.8, 0.00255483/step, 0.63019 hours remaining, 208.363281 MB of memory in use. ENERGY: 4112000 568.5453 1734.2860 1727.6231 95.9954 -212525.4371 18384.4496 0.0000 0.0000 34472.9526 -155541.5851 298.9673 -190014.5377 -155455.7777 299.2603 -12.3431 24.5515 560923.5248 1.6626 1.6586 LDB: ============= START OF LOAD BALANCING ============== 11254.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11254.9 LDB: =============== DONE WITH MIGRATION ================ 11254.9 LDB: ============= START OF LOAD BALANCING ============== 11255.1 LDB: Largest compute 5843 load 0.020307 is 17.1% of average load 0.119097 LDB: Average compute 0.001336 is 1.1% of average load 0.119097 LDB: TIME 11255.1 LOAD: AVG 0.119097 MAX 0.160891 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.758 MB LDB: TIME 11255.1 LOAD: AVG 0.119097 MAX 0.160891 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.961 MB LDB: TIME 11255.1 LOAD: AVG 0.119097 MAX 0.160891 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.961 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11255.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11255.1 PRESSURE: 4113000 -226.487 -121.976 161.521 -121.977 31.3237 90.392 161.522 90.391 -123.688 GPRESSURE: 4113000 -206.55 -196.369 178.543 -16.7313 71.4219 65.1513 188.078 135.394 -85.4825 PRESSAVG: 4113000 5.58576 6.07878 42.4786 6.07874 -9.48575 7.50981 42.4786 7.50976 -3.3853 GPRESSAVG: 4113000 5.51614 6.25744 42.5647 5.79479 -9.05012 7.87016 42.211 6.75163 -3.93833 TIMING: 4113000 CPU: 11253.4, 0.00256952/step Wall: 11253.4, 0.00256952/step, 0.633101 hours remaining, 210.414062 MB of memory in use. ENERGY: 4113000 612.9161 1785.5774 1720.0003 108.2204 -212172.3678 18152.4227 0.0000 0.0000 34359.8182 -155433.4127 297.9862 -189793.2309 -155338.4103 298.7749 -106.2836 -73.5369 562762.5793 -2.4284 -2.4908 PRESSURE: 4114000 235.886 39.2544 90.2624 39.2548 -33.2765 129.729 90.2609 129.729 -70.739 GPRESSURE: 4114000 230.533 61.0607 92.2382 41.8427 22.6949 39.5856 195.029 155.094 -13.4202 PRESSAVG: 4114000 -13.3857 -1.36654 22.1374 -1.36654 -4.51866 26.9586 22.1375 26.9586 25.2685 GPRESSAVG: 4114000 -13.7145 -1.554 22.1567 -1.34394 -4.88377 26.7137 21.927 27.9871 25.7597 TIMING: 4114000 CPU: 11256, 0.00255484/step Wall: 11256, 0.00255484/step, 0.628774 hours remaining, 210.484375 MB of memory in use. ENERGY: 4114000 587.3338 1770.6860 1710.7746 95.8069 -212348.9720 18402.6468 0.0000 0.0000 34627.1362 -155154.5878 300.3045 -189781.7239 -155054.6848 299.3805 43.9570 79.9357 562767.0632 2.4547 2.3872 PRESSURE: 4115000 132.402 -18.7682 44.7522 -18.7687 147.069 11.6242 44.7523 11.6244 58.5165 GPRESSURE: 4115000 155.723 -21.9503 59.2902 -73.2288 149.99 45.8495 56.7772 -13.7339 129.795 PRESSAVG: 4115000 -12.9183 -21.9827 1.13825 -21.9826 32.2427 13.3604 1.13821 13.3604 -3.92023 GPRESSAVG: 4115000 -12.7481 -21.5385 0.851418 -22.3443 32.0842 13.1201 1.70949 13.0981 -3.85554 TIMING: 4115000 CPU: 11258.5, 0.00255356/step Wall: 11258.5, 0.00255356/step, 0.62775 hours remaining, 210.484375 MB of memory in use. ENERGY: 4115000 599.9355 1808.4212 1730.3494 114.4305 -212151.5905 18350.8705 0.0000 0.0000 34642.8188 -154904.7646 300.4405 -189547.5834 -154812.5924 300.6570 112.6625 145.1693 560937.4569 5.1347 5.1602 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 60.1362 32.8976 -48.5576 32.8987 46.5788 112.652 -48.5566 112.652 8.84627 GPRESSURE: 4116000 33.1972 -35.9845 49.7101 139.41 128.82 108.615 -73.8643 86.9741 55.4198 PRESSAVG: 4116000 24.5403 -25.9589 -17.4994 -25.9589 -37.879 -42.072 -17.4994 -42.0719 26.6765 GPRESSAVG: 4116000 24.1682 -26.2537 -16.9328 -25.6355 -37.7111 -41.8573 -18.0954 -42.3937 26.5032 TIMING: 4116000 CPU: 11261.2, 0.00265355/step Wall: 11261.2, 0.00265355/step, 0.651594 hours remaining, 210.609375 MB of memory in use. ENERGY: 4116000 598.0551 1784.5205 1720.9802 99.1344 -212122.5621 18236.3366 0.0000 0.0000 34776.4966 -154907.0387 301.5998 -189683.5352 -154815.0598 300.5007 38.5204 72.4790 561683.0545 4.4459 4.3201 LDB: ============= START OF LOAD BALANCING ============== 11265.2 LDB: ============== END OF LOAD BALANCING =============== 11265.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11265.2 LDB: ============= START OF LOAD BALANCING ============== 11265.4 LDB: Largest compute 5843 load 0.020308 is 17.1% of average load 0.119076 LDB: Average compute 0.001339 is 1.1% of average load 0.119076 LDB: TIME 11265.5 LOAD: AVG 0.119076 MAX 0.161383 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.82 MB LDB: TIME 11265.5 LOAD: AVG 0.119076 MAX 0.161383 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: TIME 11265.5 LOAD: AVG 0.119076 MAX 0.161383 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11265.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11265.5 PRESSURE: 4117000 292.585 151.09 21.4863 151.091 23.8507 -14.1968 21.4865 -14.1966 -31.6687 GPRESSURE: 4117000 356.105 100.512 60.8298 194.174 -3.91153 -26.0693 -21.9822 -13.7041 31.2621 PRESSAVG: 4117000 47.6074 22.1018 46.5475 22.1017 -41.5448 -4.43489 46.5475 -4.43483 2.67097 GPRESSAVG: 4117000 47.6639 21.4234 45.9385 22.7446 -41.3934 -4.24979 47.0211 -4.35015 2.53516 TIMING: 4117000 CPU: 11263.7, 0.00257995/step Wall: 11263.7, 0.00257995/step, 0.632804 hours remaining, 211.566406 MB of memory in use. ENERGY: 4117000 608.5078 1721.5341 1728.6064 95.0215 -212351.6629 18404.7803 0.0000 0.0000 34771.3382 -155021.8746 301.5551 -189793.2127 -154926.8153 300.1704 94.9225 127.8185 560293.4323 2.9112 2.9352 PRESSURE: 4118000 94.3402 -0.227203 85.253 -0.227574 -1.71786 -81.2895 85.2535 -81.2896 19.1078 GPRESSURE: 4118000 147.023 -63.0546 92.5331 5.35992 10.2103 -34.181 96.861 -87.1366 62.3418 PRESSAVG: 4118000 38.5949 3.0186 11.8368 3.0186 -12.7512 -14.5032 11.8368 -14.5033 -16.5618 GPRESSAVG: 4118000 38.5272 3.27878 11.8616 2.94383 -12.9305 -14.633 11.6993 -14.6036 -16.3107 TIMING: 4118000 CPU: 11266.3, 0.00256178/step Wall: 11266.3, 0.00256178/step, 0.627635 hours remaining, 211.636719 MB of memory in use. ENERGY: 4118000 550.0667 1767.1414 1751.7025 110.9461 -212154.0252 18165.6597 0.0000 0.0000 34331.2369 -155477.2719 297.7383 -189808.5088 -155378.6746 299.7274 37.2434 73.1916 561307.1821 3.0940 3.0953 PRESSURE: 4119000 14.3857 -45.5396 51.8058 -45.5399 -71.4238 -26.4874 51.8066 -26.4882 -52.2876 GPRESSURE: 4119000 22.8893 30.189 46.3174 1.36151 -30.5467 29.8681 39.4597 4.62102 5.61752 PRESSAVG: 4119000 27.6848 3.30369 13.8587 3.30373 3.08728 38.4691 13.8588 38.4691 -10.6762 GPRESSAVG: 4119000 27.6437 3.6081 14.177 3.19717 3.30168 38.7058 13.7426 38.6019 -10.5884 TIMING: 4119000 CPU: 11268.9, 0.00256258/step Wall: 11268.9, 0.00256258/step, 0.62712 hours remaining, 211.636719 MB of memory in use. ENERGY: 4119000 609.1901 1756.7760 1760.2709 108.8248 -212168.1697 18021.5025 0.0000 0.0000 34494.8687 -155416.7367 299.1574 -189911.6054 -155323.8534 298.4751 -36.4419 -0.6800 561060.9681 6.6987 6.7857 PRESSURE: 4120000 50.5475 -53.8705 107.171 -53.8704 318.189 -163.661 107.172 -163.663 -154.536 GPRESSURE: 4120000 23.4887 -124.09 77.5438 -67.5224 342.544 -127.991 169.283 -173.464 -54.4861 PRESSAVG: 4120000 18.0145 19.3232 9.57944 19.3232 -14.2567 -2.98633 9.57948 -2.98634 -2.61175 GPRESSAVG: 4120000 18.061 19.1204 9.93307 18.8704 -14.3634 -3.41463 9.80028 -2.72116 -2.47985 TIMING: 4120000 CPU: 11271.4, 0.00257172/step Wall: 11271.4, 0.00257172/step, 0.628642 hours remaining, 211.636719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4120000 574.4958 1754.6841 1723.3406 86.9279 -212875.6205 18421.7971 0.0000 0.0000 34531.0691 -155783.3060 299.4713 -190314.3751 -155689.6039 297.8086 71.4001 103.8489 558792.2167 0.3820 0.4059 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 ============== 11275.5 LDB: ============== END OF LOAD BALANCING =============== 11275.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11275.5 LDB: ============= START OF LOAD BALANCING ============== 11275.8 LDB: Largest compute 5843 load 0.020986 is 17.6% of average load 0.119096 LDB: Average compute 0.001331 is 1.1% of average load 0.119096 LDB: TIME 11275.8 LOAD: AVG 0.119096 MAX 0.162427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.367 MB LDB: TIME 11275.8 LOAD: AVG 0.119096 MAX 0.162427 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: TIME 11275.8 LOAD: AVG 0.119096 MAX 0.162427 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.57 MB LDB: ============== END OF LOAD BALANCING =============== 11275.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11275.8 PRESSURE: 4121000 155.917 -24.0052 62.4466 -24.0057 120.833 -129.534 62.4467 -129.535 -193.508 GPRESSURE: 4121000 191.66 -48.3654 42.998 -46.3142 198.449 -20.4465 114.083 -164.298 -200.86 PRESSAVG: 4121000 -15.412 -4.34288 -0.974226 -4.34289 1.21391 -8.3405 -0.974226 -8.3405 13.4716 GPRESSAVG: 4121000 -15.2481 -4.221 -0.608582 -4.22232 1.24612 -8.17461 -1.39887 -8.99838 13.1761 TIMING: 4121000 CPU: 11274.1, 0.0026154/step Wall: 11274.1, 0.0026154/step, 0.638594 hours remaining, 209.187500 MB of memory in use. ENERGY: 4121000 628.2918 1775.2889 1727.3198 102.2332 -212765.6108 18386.9012 0.0000 0.0000 34417.3612 -155728.2148 298.4852 -190145.5760 -155632.7337 298.3884 27.7470 63.0826 560471.5624 -0.2421 -0.2753 PRESSURE: 4122000 211.769 70.7413 133.005 70.7415 -56.1502 32.3563 133.005 32.3558 139.221 GPRESSURE: 4122000 260.271 113.962 198.719 2.85808 3.4014 -0.151868 135.464 -20.1363 117.055 PRESSAVG: 4122000 11.3519 21.0823 20.8953 21.0823 36.864 1.98737 20.8953 1.98738 -40.7102 GPRESSAVG: 4122000 11.2926 21.1352 20.4643 20.7649 36.7003 2.36829 21.4205 2.09228 -40.6934 TIMING: 4122000 CPU: 11276.6, 0.0025675/step Wall: 11276.6, 0.0025675/step, 0.626185 hours remaining, 209.390625 MB of memory in use. ENERGY: 4122000 585.4006 1767.9710 1735.6726 91.3261 -212546.7093 18441.7494 0.0000 0.0000 34393.0091 -155531.5805 298.2740 -189924.5896 -155439.4647 298.7109 98.2800 126.9092 562826.0938 2.5019 2.4332 PRESSURE: 4123000 -93.6973 -7.23314 150.697 -7.23502 106.789 69.1756 150.697 69.1756 50.7028 GPRESSURE: 4123000 8.87187 6.71063 153.204 -52.3218 86.0118 37.5588 101.854 98.9921 58.8819 PRESSAVG: 4123000 -12.4335 2.32653 -4.73451 2.32648 22.4464 6.57871 -4.73455 6.57872 -0.611826 GPRESSAVG: 4123000 -12.5412 2.18692 -5.1982 2.47734 22.7571 6.32179 -4.83732 6.81619 -0.699504 TIMING: 4123000 CPU: 11279.2, 0.00255903/step Wall: 11279.2, 0.00255903/step, 0.623407 hours remaining, 209.390625 MB of memory in use. ENERGY: 4123000 615.5773 1791.4658 1724.1646 99.8454 -212566.5733 18455.3633 0.0000 0.0000 34473.7254 -155406.4314 298.9740 -189880.1568 -155314.4799 299.0467 21.2649 51.2552 560965.5424 3.1337 3.1722 PRESSURE: 4124000 153.843 -281.98 -97.9586 -281.979 350.57 84.6126 -97.9577 84.6119 -146.55 GPRESSURE: 4124000 198.693 -324.631 -33.6417 -202.676 366.512 46.7444 -156.503 57.7255 -119.554 PRESSAVG: 4124000 -5.84677 11.5872 25.6986 11.5872 18.557 -0.958023 25.6985 -0.958003 -4.63495 GPRESSAVG: 4124000 -5.73916 11.3329 25.9814 11.6992 18.4214 -0.65032 25.8115 -1.0615 -4.5709 TIMING: 4124000 CPU: 11281.7, 0.0025541/step Wall: 11281.7, 0.0025541/step, 0.621499 hours remaining, 209.390625 MB of memory in use. ENERGY: 4124000 576.4467 1796.3491 1757.9958 103.4712 -212581.1125 18500.0525 0.0000 0.0000 34519.3919 -155327.4052 299.3701 -189846.7971 -155230.2594 299.3166 119.2877 148.5503 564022.4610 2.6917 2.7038 LDB: ============= START OF LOAD BALANCING ============== 11285.8 LDB: ============== END OF LOAD BALANCING =============== 11285.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11285.8 LDB: ============= START OF LOAD BALANCING ============== 11286 LDB: Largest compute 5843 load 0.019668 is 16.5% of average load 0.119135 LDB: Average compute 0.001339 is 1.1% of average load 0.119135 LDB: TIME 11286 LOAD: AVG 0.119135 MAX 0.16213 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.934 MB LDB: TIME 11286 LOAD: AVG 0.119135 MAX 0.16213 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: TIME 11286 LOAD: AVG 0.119135 MAX 0.16213 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.137 MB LDB: ============== END OF LOAD BALANCING =============== 11286 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11286 WRITING VELOCITIES TO RESTART FILE AT STEP 4125000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4125000 WRITING COORDINATES TO RESTART FILE AT STEP 4125000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4125000 -94.7573 84.5888 -80.2618 84.5897 41.2318 37.3451 -80.262 37.3437 29.914 GPRESSURE: 4125000 -74.1755 7.1404 -28.8944 146.538 46.5172 84.5713 -45.1463 32.0792 102.879 PRESSAVG: 4125000 8.05545 38.1836 1.61735 38.1836 45.5974 -20.2953 1.61738 -20.2953 -65.1575 GPRESSAVG: 4125000 7.99095 38.0096 2.09952 38.2658 45.7297 -21.1594 1.43091 -19.9985 -65.3822 TIMING: 4125000 CPU: 11284.5, 0.00279033/step Wall: 11284.5, 0.00279033/step, 0.678206 hours remaining, 208.566406 MB of memory in use. ENERGY: 4125000 608.8286 1747.3780 1755.7315 99.4041 -212474.3311 18279.0750 0.0000 0.0000 34414.2409 -155569.6729 298.4581 -189983.9138 -155475.1536 298.6780 -7.8705 25.0735 562351.0990 -3.8349 -3.8872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4125000 PRESSURE: 4126000 -66.1274 30.6663 -110.953 30.667 -163.212 0.20756 -110.952 0.207805 29.8363 GPRESSURE: 4126000 -88.1553 7.52451 -124.923 77.635 -60.1794 26.4422 -86.1655 -17.5329 43.2042 PRESSAVG: 4126000 6.41263 4.00516 22.4055 4.00514 -2.43717 3.99867 22.4055 3.9987 -8.79601 GPRESSAVG: 4126000 6.22921 4.18155 21.7283 3.88311 -2.46202 4.42467 22.7881 3.64358 -8.86338 TIMING: 4126000 CPU: 11287.1, 0.002574/step Wall: 11287.1, 0.002574/step, 0.624909 hours remaining, 208.566406 MB of memory in use. ENERGY: 4126000 619.0817 1858.0508 1726.2476 99.9258 -212259.6574 18225.4629 0.0000 0.0000 34520.0822 -155210.8065 299.3761 -189730.8887 -155117.5103 299.8112 -66.5009 -35.0435 562587.4863 -1.6068 -1.6987 PRESSURE: 4127000 209.671 29.0245 117.652 29.0242 354.722 164.528 117.653 164.529 110.968 GPRESSURE: 4127000 192.009 72.4719 121.447 -22.964 422.619 209.378 75.3797 228.458 163.613 PRESSAVG: 4127000 -40.8868 -8.45753 4.06069 -8.45754 49.493 17.1105 4.06066 17.1105 -5.09274 GPRESSAVG: 4127000 -40.7408 -8.25062 4.35116 -8.77114 49.4989 17.1857 3.69548 16.9849 -4.95039 TIMING: 4127000 CPU: 11289.7, 0.00256721/step Wall: 11289.7, 0.00256721/step, 0.622549 hours remaining, 208.566406 MB of memory in use. ENERGY: 4127000 597.3287 1825.3359 1716.1591 109.6029 -213012.1897 18700.6766 0.0000 0.0000 34588.2340 -155474.8524 299.9671 -190063.0864 -155380.6882 299.2724 225.1204 259.4137 561670.6384 1.1712 1.2692 PRESSURE: 4128000 -219.846 72.7966 19.9858 72.7975 -265.41 37.5042 19.9852 37.5021 -99.8127 GPRESSURE: 4128000 -148.037 22.5654 22.1558 81.3854 -198.216 23.2893 -60.5557 26.9028 -135.355 PRESSAVG: 4128000 5.85062 21.5473 14.2053 21.5472 45.0591 9.14992 14.2053 9.14985 -39.7243 GPRESSAVG: 4128000 6.39175 21.4537 14.3539 21.9034 44.7515 9.25414 14.184 9.49994 -39.9677 TIMING: 4128000 CPU: 11292.2, 0.00256325/step Wall: 11292.2, 0.00256325/step, 0.620875 hours remaining, 208.566406 MB of memory in use. ENERGY: 4128000 633.1733 1757.9161 1723.7635 84.4714 -212417.8720 18215.9913 0.0000 0.0000 34405.7452 -155596.8110 298.3845 -190002.5562 -155501.6827 298.7273 -195.0230 -160.5361 562236.7502 3.7285 3.7252 LDB: ============= START OF LOAD BALANCING ============== 11296.3 LDB: ============== END OF LOAD BALANCING =============== 11296.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11296.3 LDB: ============= START OF LOAD BALANCING ============== 11296.5 LDB: Largest compute 5843 load 0.019982 is 16.8% of average load 0.119129 LDB: Average compute 0.001343 is 1.1% of average load 0.119129 LDB: TIME 11296.5 LOAD: AVG 0.119129 MAX 0.159572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 11296.5 LOAD: AVG 0.119129 MAX 0.159572 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 11296.5 LOAD: AVG 0.119129 MAX 0.159572 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11296.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11296.5 PRESSURE: 4129000 -93.7191 -80.526 8.29191 -80.5245 -91.8804 -42.8774 8.29109 -42.8779 -29.736 GPRESSURE: 4129000 -24.5437 -38.7507 100.856 -68.2073 -91.435 10.9751 -46.3335 -35.5803 12.6113 PRESSAVG: 4129000 -3.53194 3.83764 17.0169 3.83765 8.56532 -10.0292 17.0169 -10.0291 -18.3987 GPRESSAVG: 4129000 -3.79848 3.79826 16.9752 3.79059 8.48557 -10.1538 16.7809 -10.1687 -18.146 TIMING: 4129000 CPU: 11294.8, 0.00256047/step Wall: 11294.8, 0.00256047/step, 0.619492 hours remaining, 208.621094 MB of memory in use. ENERGY: 4129000 607.1466 1842.2840 1766.5231 118.9183 -212309.6386 18190.5281 0.0000 0.0000 34497.5003 -155286.7382 299.1802 -189784.2385 -155195.4075 299.1044 -71.7785 -34.4558 561930.0210 -4.4551 -4.4863 PRESSURE: 4130000 22.2093 -94.243 -49.3561 -94.2425 -58.7486 -70.3082 -49.3562 -70.3083 -148.942 GPRESSURE: 4130000 3.16692 -44.5712 -16.8057 -110.256 -6.9311 -55.9211 -77.3343 -82.2439 -94.3262 PRESSAVG: 4130000 -21.4205 13.35 -12.1497 13.35 -2.7402 -1.52155 -12.1497 -1.52159 13.6552 GPRESSAVG: 4130000 -21.7765 13.2577 -12.5356 13.366 -2.38298 -1.64295 -11.8928 -1.22212 13.6398 TIMING: 4130000 CPU: 11297.3, 0.00255079/step Wall: 11297.3, 0.00255079/step, 0.61644 hours remaining, 208.824219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4130000 577.0023 1807.2774 1726.0370 92.6702 -212593.3639 18334.1573 0.0000 0.0000 34674.0403 -155382.1794 300.7113 -190056.2198 -155284.0116 299.7030 -61.8270 -32.6968 562471.5273 -3.5019 -3.5066 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4130000 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: 4131000 -77.5622 -28.0952 -292.867 -28.0952 -215.841 125.822 -292.867 125.823 75.7888 GPRESSURE: 4131000 -39.4151 -116.297 -290.852 -6.04589 -163.616 223.334 -192.763 75.3452 88.8316 PRESSAVG: 4131000 -0.239361 -10.4838 8.65019 -10.4838 7.98193 21.3083 8.65018 21.3083 -11.2751 GPRESSAVG: 4131000 -0.23829 -10.2241 8.63524 -11.0202 7.85283 21.5647 8.80268 21.3577 -11.1826 TIMING: 4131000 CPU: 11300, 0.00265473/step Wall: 11300, 0.00265473/step, 0.640822 hours remaining, 208.824219 MB of memory in use. ENERGY: 4131000 609.7218 1780.4734 1749.6185 86.8998 -211957.7408 18097.7289 0.0000 0.0000 34542.8490 -155090.4494 299.5735 -189633.2984 -155001.0585 299.8847 -72.5382 -38.0665 561806.7761 -1.1775 -1.1894 PRESSURE: 4132000 -162.371 -71.8336 56.0282 -71.8337 95.9954 12.8453 56.0284 12.8454 -130.636 GPRESSURE: 4132000 -112.986 -61.414 4.8121 -98.9623 72.625 48.4975 110.335 -4.75973 -47.5399 PRESSAVG: 4132000 5.64156 23.5661 2.22902 23.5661 -22.1036 14.4113 2.22902 14.4113 34.8008 GPRESSAVG: 4132000 6.0462 23.452 2.33153 23.882 -22.3019 14.6775 2.02451 14.0458 34.6977 TIMING: 4132000 CPU: 11302.6, 0.00255934/step Wall: 11302.6, 0.00255934/step, 0.617086 hours remaining, 208.824219 MB of memory in use. ENERGY: 4132000 623.2999 1702.2359 1722.2814 88.7547 -211954.2633 18223.9574 0.0000 0.0000 34751.3541 -154842.3798 301.3818 -189593.7339 -154745.9198 300.7267 -65.6706 -29.3003 561921.5273 6.1129 6.1473 LDB: ============= START OF LOAD BALANCING ============== 11306.6 LDB: ============== END OF LOAD BALANCING =============== 11306.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11306.6 LDB: ============= START OF LOAD BALANCING ============== 11306.8 LDB: Largest compute 5843 load 0.021457 is 18.0% of average load 0.119119 LDB: Average compute 0.001336 is 1.1% of average load 0.119119 LDB: TIME 11306.8 LOAD: AVG 0.119119 MAX 0.161794 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 11306.8 LOAD: AVG 0.119119 MAX 0.161794 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 11306.8 LOAD: AVG 0.119119 MAX 0.161794 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 11306.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11306.9 PRESSURE: 4133000 -100.427 -45.8548 28.077 -45.8539 -85.6251 -78.8316 28.0758 -78.8322 81.2888 GPRESSURE: 4133000 -78.8458 -30.0294 57.6708 -29.2171 -39.209 -121.075 -0.166761 9.73371 120.969 PRESSAVG: 4133000 -7.4028 45.766 -15.3912 45.766 32.9077 -0.250227 -15.3912 -0.250195 -2.80876 GPRESSAVG: 4133000 -7.48252 46.2822 -15.0492 45.7951 33.04 -0.764532 -15.0966 0.139719 -2.81415 TIMING: 4133000 CPU: 11305.1, 0.0025769/step Wall: 11305.1, 0.0025769/step, 0.620603 hours remaining, 209.132812 MB of memory in use. ENERGY: 4133000 577.6335 1757.2374 1735.1586 99.6670 -211620.3772 17998.3408 0.0000 0.0000 34679.3812 -154772.9588 300.7576 -189452.3400 -154678.8473 300.4923 -34.9211 0.9715 561766.4986 7.5654 7.5811 PRESSURE: 4134000 -98.895 245.513 156.45 245.513 108.853 219.402 156.45 219.403 415.159 GPRESSURE: 4134000 -60.084 253.627 252.64 217.276 162.271 221.946 58.7375 181.254 425.867 PRESSAVG: 4134000 11.8636 1.43225 13.2969 1.43226 29.798 12.678 13.2969 12.678 -19.2857 GPRESSAVG: 4134000 11.6038 0.962501 13.1708 1.31961 29.7574 12.8472 13.2852 12.5001 -19.1517 TIMING: 4134000 CPU: 11307.7, 0.0025591/step Wall: 11307.7, 0.0025591/step, 0.615605 hours remaining, 209.199219 MB of memory in use. ENERGY: 4134000 611.7861 1775.2990 1709.4685 102.3865 -212292.6600 18350.3102 0.0000 0.0000 34490.3204 -155253.0892 299.1179 -189743.4096 -155164.6594 300.7615 141.7056 176.0179 560678.3092 7.4586 7.4032 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4135000 WRITING COORDINATES TO RESTART FILE AT STEP 4135000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4135000 -290.56 -17.8146 -70.62 -17.8141 -50.2847 140.034 -70.6204 140.034 -43.0402 GPRESSURE: 4135000 -221.619 -19.5167 -126.633 -6.91319 -33.1518 57.1196 -28.2048 169.82 -36.7136 PRESSAVG: 4135000 12.9336 16.3221 -3.79871 16.3221 6.58726 25.5265 -3.79867 25.5265 -7.2999 GPRESSAVG: 4135000 13.248 16.5133 -4.21821 16.444 6.40797 25.3419 -3.72981 25.743 -7.40391 TIMING: 4135000 CPU: 11310.3, 0.00259212/step Wall: 11310.3, 0.00259212/step, 0.622828 hours remaining, 209.199219 MB of memory in use. ENERGY: 4135000 608.8569 1813.0886 1738.6718 107.4812 -212261.2331 18105.2031 0.0000 0.0000 34553.3229 -155334.6087 299.6643 -189887.9316 -155238.7790 299.8941 -127.9617 -97.1615 561453.1206 4.0736 4.0840 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4135000 WRITING VELOCITIES TO RESTART FILE AT STEP 4135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4136000 -235.322 -88.8146 37.3556 -88.8151 -154.202 23.4723 37.3539 23.474 90.7204 GPRESSURE: 4136000 -233.79 -132.884 34.3927 -46.9335 -49.5127 10.8269 114.211 30.6823 78.9376 PRESSAVG: 4136000 30.2186 -48.5416 -1.65389 -48.5415 9.07574 46.8489 -1.65389 46.8489 -21.3718 GPRESSAVG: 4136000 30.0416 -48.6464 -1.92792 -48.4792 9.1353 46.6041 -1.67638 47.0429 -21.216 TIMING: 4136000 CPU: 11312.9, 0.00256969/step Wall: 11312.9, 0.00256969/step, 0.616726 hours remaining, 209.199219 MB of memory in use. ENERGY: 4136000 632.5428 1806.8583 1704.4391 94.0658 -212367.5122 18133.4270 0.0000 0.0000 34448.8359 -155547.3432 298.7582 -189996.1791 -155452.9200 299.0736 -99.6013 -68.1218 560934.0824 5.9742 5.9870 LDB: ============= START OF LOAD BALANCING ============== 11316.9 LDB: ============== END OF LOAD BALANCING =============== 11316.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11316.9 LDB: ============= START OF LOAD BALANCING ============== 11317.1 LDB: Largest compute 5843 load 0.021976 is 18.5% of average load 0.119052 LDB: Average compute 0.001333 is 1.1% of average load 0.119052 LDB: TIME 11317.1 LOAD: AVG 0.119052 MAX 0.162083 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.77 MB LDB: TIME 11317.1 LOAD: AVG 0.119052 MAX 0.162083 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.969 MB LDB: TIME 11317.1 LOAD: AVG 0.119052 MAX 0.162083 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.969 MB LDB: ============== END OF LOAD BALANCING =============== 11317.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11317.1 PRESSURE: 4137000 -49.4859 -40.5408 -17.8645 -40.5421 -44.2695 -16.3897 -17.864 -16.3881 318.221 GPRESSURE: 4137000 -48.2162 12.8395 2.28288 -58.107 25.4086 -13.938 -9.79915 -40.9946 358.298 PRESSAVG: 4137000 11.0257 -20.9763 -10.0446 -20.9763 -0.646348 -16.9425 -10.0446 -16.9424 25.1081 GPRESSAVG: 4137000 10.9156 -20.8047 -10.1605 -21.0267 -0.478974 -16.6362 -9.86904 -17.0244 25.0637 TIMING: 4137000 CPU: 11315.4, 0.00258732/step Wall: 11315.4, 0.00258732/step, 0.620238 hours remaining, 208.160156 MB of memory in use. ENERGY: 4137000 628.3818 1798.0911 1740.3011 92.6165 -212601.9240 18518.1281 0.0000 0.0000 34206.5934 -155617.8119 296.6573 -189824.4053 -155524.1047 298.8270 74.8218 111.8300 561581.5208 11.8291 11.8334 PRESSURE: 4138000 184.408 -20.9273 -136.303 -20.9276 -38.2793 101.406 -136.303 101.406 -155.603 GPRESSURE: 4138000 226.694 0.413616 -99.4266 -62.0814 -33.6517 79.4963 -176.638 152.3 -105.259 PRESSAVG: 4138000 -15.685 10.4504 3.31843 10.4504 6.56359 -14.7737 3.31841 -14.7737 15.1545 GPRESSAVG: 4138000 -15.7264 10.2975 3.47398 9.98916 6.48853 -14.6402 3.0446 -15.0382 15.175 TIMING: 4138000 CPU: 11318, 0.00257223/step Wall: 11318, 0.00257223/step, 0.615907 hours remaining, 208.363281 MB of memory in use. ENERGY: 4138000 594.3627 1770.8055 1724.8833 114.3432 -212358.8847 18249.3129 0.0000 0.0000 34377.5390 -155527.6380 298.1398 -189905.1770 -155440.6962 298.0796 -3.1581 29.2611 561355.9849 2.0110 1.9790 PRESSURE: 4139000 171.764 -148.238 31.5827 -148.238 85.292 -138.814 31.5839 -138.811 -230.889 GPRESSURE: 4139000 245.326 -120.305 7.52018 -106.958 100.753 -77.0521 12.5274 -161.905 -218.502 PRESSAVG: 4139000 18.7502 32.8355 1.65841 32.8355 15.7303 -10.7201 1.65838 -10.7201 1.57449 GPRESSAVG: 4139000 18.7406 32.8169 1.70219 32.5512 16.0279 -11.3247 1.5537 -10.3477 1.2799 TIMING: 4139000 CPU: 11320.6, 0.00256232/step Wall: 11320.6, 0.00256232/step, 0.612822 hours remaining, 208.363281 MB of memory in use. ENERGY: 4139000 620.0080 1810.0606 1738.4174 95.8809 -212672.0314 18288.6317 0.0000 0.0000 34526.9684 -155592.0644 299.4358 -190119.0328 -155507.8573 299.1339 8.7225 42.5254 559967.5261 12.0183 12.0162 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 PRESSURE: 4140000 -43.0289 -194.413 -100.636 -194.413 -24.0234 -61.9509 -100.636 -61.9503 -26.1607 GPRESSURE: 4140000 -53.3867 -267.19 -89.7647 -123.648 22.731 -77.1069 -110.205 2.7156 50.5484 PRESSAVG: 4140000 2.39415 -7.90074 -5.53845 -7.90077 -1.39736 -8.65587 -5.53848 -8.65592 0.0286055 GPRESSAVG: 4140000 2.07129 -8.10123 -5.34278 -7.55126 -1.49736 -8.20546 -6.04531 -8.93968 0.379959 TIMING: 4140000 CPU: 11323.2, 0.00258254/step Wall: 11323.2, 0.00258254/step, 0.616941 hours remaining, 208.363281 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: 4140000 611.9344 1806.7607 1731.6216 107.4264 -212497.3872 18095.5793 0.0000 0.0000 34110.2465 -156033.8183 295.8217 -190144.0648 -155942.9633 297.8573 -31.0710 6.6309 560512.4131 0.3418 0.3180 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4140000 LDB: ============= START OF LOAD BALANCING ============== 11327.2 LDB: ============== END OF LOAD BALANCING =============== 11327.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11327.2 LDB: ============= START OF LOAD BALANCING ============== 11327.4 LDB: Largest compute 5843 load 0.020785 is 17.5% of average load 0.119038 LDB: Average compute 0.001334 is 1.1% of average load 0.119038 LDB: TIME 11327.4 LOAD: AVG 0.119038 MAX 0.161693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.703 MB LDB: TIME 11327.4 LOAD: AVG 0.119038 MAX 0.161693 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: TIME 11327.4 LOAD: AVG 0.119038 MAX 0.161693 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11327.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11327.5 PRESSURE: 4141000 -69.1099 114.817 -25.314 114.815 -7.76804 118.209 -25.3136 118.209 190.605 GPRESSURE: 4141000 -50.0421 174.863 5.65001 111.025 62.9147 151.162 -96.5569 60.2245 199.224 PRESSAVG: 4141000 3.30869 11.1914 -10.03 11.1914 -27.8543 -22.5013 -10.03 -22.5013 29.8063 GPRESSAVG: 4141000 3.34329 11.3917 -10.113 10.7897 -27.4332 -22.7926 -9.66104 -22.2167 29.4169 TIMING: 4141000 CPU: 11325.7, 0.00258012/step Wall: 11325.7, 0.00258012/step, 0.615645 hours remaining, 210.734375 MB of memory in use. ENERGY: 4141000 580.5061 1787.6225 1747.5327 92.2166 -212441.9505 18305.5149 0.0000 0.0000 34190.4059 -155738.1520 296.5169 -189928.5578 -155648.0890 297.6081 37.9089 70.6990 561448.3825 1.7536 1.7757 PRESSURE: 4142000 -145.846 -86.4487 -103.245 -86.4495 89.4302 162.67 -103.246 162.67 187.514 GPRESSURE: 4142000 -100.876 -55.1272 -90.5136 -73.8606 117.489 181.88 -61.386 183.663 200.877 PRESSAVG: 4142000 9.39905 25.2852 0.821696 25.2852 -2.50519 35.3701 0.821664 35.3701 -0.756005 GPRESSAVG: 4142000 9.64984 25.2497 1.22237 25.6662 -2.72723 35.3148 0.696017 35.4084 -0.675719 TIMING: 4142000 CPU: 11328.3, 0.00256543/step Wall: 11328.3, 0.00256543/step, 0.611427 hours remaining, 210.804688 MB of memory in use. ENERGY: 4142000 592.6216 1759.8365 1736.5270 104.4075 -212339.9640 18202.4738 0.0000 0.0000 34267.2243 -155676.8735 297.1831 -189944.0977 -155579.5238 298.6350 43.6992 72.4965 560306.8770 2.0460 2.0823 PRESSURE: 4143000 -26.5186 110.91 -105.335 110.91 -11.4754 41.2583 -105.335 41.2579 -155.823 GPRESSURE: 4143000 39.3472 64.1387 -118.659 91.5415 2.1134 35.949 -86.6702 23.9909 -148.509 PRESSAVG: 4143000 -22.3914 -0.830061 14.7455 -0.830061 -18.6416 2.23044 14.7455 2.23043 32.0468 GPRESSAVG: 4143000 -22.5045 -0.824158 13.9167 -0.490612 -18.6563 2.54679 15.0779 2.02334 31.845 TIMING: 4143000 CPU: 11330.9, 0.0025645/step Wall: 11330.9, 0.0025645/step, 0.610493 hours remaining, 210.804688 MB of memory in use. ENERGY: 4143000 594.9857 1737.7215 1745.4475 103.5391 -212141.9929 18122.8549 0.0000 0.0000 34456.2013 -155381.2429 298.8220 -189837.4441 -155288.5898 299.1470 -64.6057 -35.6829 561875.3800 -2.9954 -3.1053 PRESSURE: 4144000 -144.414 -207.955 -24.0251 -207.955 15.8336 105.806 -24.025 105.806 -151.292 GPRESSURE: 4144000 -122.642 -134.515 18.0783 -212.349 105.26 121.07 -63.1124 175.497 -153.819 PRESSAVG: 4144000 -20.0668 -5.60652 18.0395 -5.60651 12.3005 -1.67807 18.0396 -1.6781 7.17628 GPRESSAVG: 4144000 -20.0604 -5.77028 18.106 -5.88692 12.1205 -1.71498 17.9911 -1.50372 7.21017 TIMING: 4144000 CPU: 11333.4, 0.00256229/step Wall: 11333.4, 0.00256229/step, 0.609256 hours remaining, 210.804688 MB of memory in use. ENERGY: 4144000 588.8586 1738.9964 1740.6505 109.7543 -212374.5846 18212.8022 0.0000 0.0000 34418.4152 -155565.1074 298.4943 -189983.5226 -155466.9748 298.7484 -93.2906 -57.0667 561446.7447 -0.1967 -0.2433 LDB: ============= START OF LOAD BALANCING ============== 11337.5 LDB: ============== END OF LOAD BALANCING =============== 11337.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11337.5 LDB: ============= START OF LOAD BALANCING ============== 11337.7 LDB: Largest compute 5843 load 0.020730 is 17.4% of average load 0.119154 LDB: Average compute 0.001334 is 1.1% of average load 0.119154 LDB: TIME 11337.7 LOAD: AVG 0.119154 MAX 0.161675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.562 MB LDB: TIME 11337.7 LOAD: AVG 0.119154 MAX 0.161675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.582 MB LDB: TIME 11337.7 LOAD: AVG 0.119154 MAX 0.161675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.582 MB LDB: ============== END OF LOAD BALANCING =============== 11337.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11337.7 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: 4145000 -131.472 104.291 149.049 104.292 227.742 111.159 149.048 111.16 -0.737923 GPRESSURE: 4145000 -115.373 177.755 199.217 75.7367 236.747 214.757 53.592 61.225 77.3025 PRESSAVG: 4145000 9.06209 -28.1946 2.51303 -28.1946 11.7508 12.1568 2.51304 12.1568 -11.4401 GPRESSAVG: 4145000 8.87084 -28.5415 2.89384 -28.0117 11.7997 12.6826 2.09171 12.1924 -11.25 TIMING: 4145000 CPU: 11336.1, 0.00264722/step Wall: 11336.1, 0.00264722/step, 0.628715 hours remaining, 209.175781 MB of memory in use. ENERGY: 4145000 609.9165 1808.4292 1730.9656 106.0368 -212059.2350 18207.3955 0.0000 0.0000 34395.7426 -155200.7489 298.2977 -189596.4914 -155110.0788 298.2879 31.8439 66.2253 560997.5522 3.1243 3.1402 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4145000 PRESSURE: 4146000 -206.165 29.3664 82.1468 29.3664 -293.203 -42.6489 82.1466 -42.6494 -277.658 GPRESSURE: 4146000 -211.666 -28.4567 27.8221 63.9507 -317.181 3.34085 138.549 -148.422 -137.767 PRESSAVG: 4146000 -6.34234 16.1759 -28.2436 16.1758 21.4046 5.0039 -28.2436 5.00392 -17.8382 GPRESSAVG: 4146000 -6.57455 16.4716 -28.2943 16.2635 21.7338 4.41754 -27.7595 4.99904 -18.1388 TIMING: 4146000 CPU: 11338.6, 0.00257097/step Wall: 11338.6, 0.00257097/step, 0.609891 hours remaining, 209.175781 MB of memory in use. ENERGY: 4146000 595.9967 1832.3260 1718.0695 87.1223 -212032.8290 18021.5205 0.0000 0.0000 34490.3754 -155287.4186 299.1184 -189777.7940 -155201.2902 299.5522 -259.0088 -222.2047 564882.1875 -0.9253 -0.9932 PRESSURE: 4147000 -13.9307 68.854 37.9512 68.8551 38.3696 -34.714 37.9511 -34.7135 144.987 GPRESSURE: 4147000 -20.7333 180.711 82.2903 -0.0260306 120.812 21.7748 95.241 -17.4879 169.636 PRESSAVG: 4147000 -35.011 3.79848 23.164 3.79848 37.4952 -11.5587 23.164 -11.5587 15.4502 GPRESSAVG: 4147000 -34.9262 4.07536 22.901 3.54255 37.3176 -11.129 23.0119 -11.4771 15.553 TIMING: 4147000 CPU: 11341.2, 0.00256991/step Wall: 11341.2, 0.00256991/step, 0.608927 hours remaining, 209.175781 MB of memory in use. ENERGY: 4147000 629.8735 1833.6095 1701.6108 93.4365 -212947.8021 18555.6628 0.0000 0.0000 34741.6722 -155391.9367 301.2978 -190133.6089 -155294.3202 299.4717 56.4753 89.9050 561507.3691 5.9781 5.9815 PRESSURE: 4148000 -168.362 -27.6198 123.062 -27.6198 10.0754 43.4156 123.062 43.4148 99.4084 GPRESSURE: 4148000 -105.954 17.1128 120.808 28.3894 29.8442 -5.90465 29.0683 -12.2453 111.642 PRESSAVG: 4148000 -17.0151 4.3418 13.0638 4.34179 12.5278 4.80172 13.0637 4.80172 28.8474 GPRESSAVG: 4148000 -16.6474 4.22561 13.175 4.28332 12.356 4.85636 13.7739 4.8352 28.8705 TIMING: 4148000 CPU: 11343.8, 0.00256866/step Wall: 11343.8, 0.00256866/step, 0.607915 hours remaining, 209.175781 MB of memory in use. ENERGY: 4148000 591.0379 1835.7685 1732.3330 109.5696 -212304.3235 18244.0595 0.0000 0.0000 34551.5034 -155240.0515 299.6486 -189791.5550 -155145.3239 299.2799 -19.6260 11.8442 561582.6825 8.1200 8.1930 LDB: ============= START OF LOAD BALANCING ============== 11347.8 LDB: ============== END OF LOAD BALANCING =============== 11347.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11347.8 LDB: ============= START OF LOAD BALANCING ============== 11348.1 LDB: Largest compute 5843 load 0.021636 is 18.2% of average load 0.119129 LDB: Average compute 0.001332 is 1.1% of average load 0.119129 LDB: TIME 11348.1 LOAD: AVG 0.119129 MAX 0.160407 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.668 MB LDB: TIME 11348.1 LOAD: AVG 0.119129 MAX 0.160407 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: TIME 11348.1 LOAD: AVG 0.119129 MAX 0.160407 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11348.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11348.1 PRESSURE: 4149000 189.062 -83.1358 -27.1321 -83.136 -64.3918 -57.3542 -27.1311 -57.3554 -131.972 GPRESSURE: 4149000 199.603 -54.4124 -7.801 -26.4429 -35.7607 -34.2781 -62.6671 -17.023 -77.3513 PRESSAVG: 4149000 2.84893 -8.76601 -1.51002 -8.76599 31.3862 23.5326 -1.50999 23.5326 -38.1795 GPRESSAVG: 4149000 2.60942 -9.03833 -1.51629 -8.7951 31.6492 22.5929 -2.57429 23.901 -38.0739 TIMING: 4149000 CPU: 11346.4, 0.00257586/step Wall: 11346.4, 0.00257586/step, 0.608904 hours remaining, 211.691406 MB of memory in use. ENERGY: 4149000 580.7344 1816.3785 1745.6501 100.0586 -212513.2573 18342.3183 0.0000 0.0000 34679.8511 -155248.2664 300.7617 -189928.1174 -155153.2362 299.1616 -2.4338 28.8303 562013.5570 -1.3148 -1.2718 PRESSURE: 4150000 -93.2957 -13.8159 5.05115 -13.8159 -188.133 213.364 5.05152 213.364 54.0997 GPRESSURE: 4150000 -33.9313 1.16571 -18.8867 -59.6298 -127.495 237.976 1.9607 188.021 32.43 PRESSAVG: 4150000 10.7102 6.02837 -14.4484 6.02831 -1.18488 8.89739 -14.4484 8.89737 -16.9144 GPRESSAVG: 4150000 10.7594 5.86201 -14.3936 6.21571 -1.19591 8.89619 -13.979 8.73677 -17.2632 TIMING: 4150000 CPU: 11348.9, 0.00256119/step Wall: 11348.9, 0.00256119/step, 0.604726 hours remaining, 211.761719 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: 4150000 606.1856 1815.0259 1737.4181 99.5937 -212044.7767 18107.9112 0.0000 0.0000 34415.8033 -155262.8389 298.4717 -189678.6422 -155176.6793 298.9629 -75.7763 -42.9988 562512.0956 -2.4630 -2.5666 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 -84.2423 -37.2531 34.969 -37.254 -68.9125 -0.151099 34.9705 -0.150514 -19.0953 GPRESSURE: 4151000 -35.1173 -18.0284 65.6396 -23.7726 -16.9082 -65.2607 54.6813 33.7524 -20.7614 PRESSAVG: 4151000 -22.44 -34.901 10.0701 -34.901 -3.96879 -3.6019 10.0701 -3.60187 37.901 GPRESSAVG: 4151000 -22.5956 -34.2715 10.5303 -35.1416 -4.14126 -3.27248 9.61416 -3.44648 38.2268 TIMING: 4151000 CPU: 11351.5, 0.00260953/step Wall: 11351.5, 0.00260953/step, 0.615413 hours remaining, 211.886719 MB of memory in use. ENERGY: 4151000 657.9505 1820.6796 1722.2699 114.0557 -212333.5586 18416.1982 0.0000 0.0000 34485.4778 -155116.9269 299.0759 -189602.4047 -155029.1572 300.4028 -57.4167 -24.2623 563126.3038 3.8307 3.8300 PRESSURE: 4152000 40.3701 28.8899 -69.795 28.8888 -70.2682 71.0229 -69.7953 71.0232 -106.434 GPRESSURE: 4152000 -8.61705 77.7034 -58.6434 -28.8678 15.4916 97.0419 -111.246 76.261 -46.4929 PRESSAVG: 4152000 -27.5851 9.81689 -11.2935 9.81693 29.4413 -12.0891 -11.2935 -12.0891 11.2168 GPRESSAVG: 4152000 -27.528 9.88125 -11.5421 9.64602 29.4821 -12.3481 -10.8726 -12.1571 11.2466 TIMING: 4152000 CPU: 11354.1, 0.00257421/step Wall: 11354.1, 0.00257421/step, 0.60637 hours remaining, 211.886719 MB of memory in use. ENERGY: 4152000 598.7928 1810.6253 1760.5210 112.9411 -212184.5736 18209.1907 0.0000 0.0000 34673.3378 -155019.1649 300.7052 -189692.5027 -154922.3137 300.3689 -45.4442 -13.2061 560819.8311 4.3577 4.4002 LDB: ============= START OF LOAD BALANCING ============== 11358.1 LDB: ============== END OF LOAD BALANCING =============== 11358.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11358.1 LDB: ============= START OF LOAD BALANCING ============== 11358.4 LDB: Largest compute 5843 load 0.022472 is 18.9% of average load 0.119064 LDB: Average compute 0.001334 is 1.1% of average load 0.119064 LDB: TIME 11358.4 LOAD: AVG 0.119064 MAX 0.157368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.543 MB LDB: TIME 11358.4 LOAD: AVG 0.119064 MAX 0.157368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: TIME 11358.4 LOAD: AVG 0.119064 MAX 0.157368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11358.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11358.4 PRESSURE: 4153000 -154.069 169.358 -203.535 169.359 178.744 -18.3254 -203.536 -18.3228 -4.97263 GPRESSURE: 4153000 -30.9913 141.513 -270.449 154.469 196.392 23.7377 -139.994 -17.6259 -47.349 PRESSAVG: 4153000 34.8052 13.528 -40.8823 13.528 -13.6519 20.9513 -40.8823 20.9514 -28.8984 GPRESSAVG: 4153000 34.7653 13.3001 -40.8979 14.0516 -13.5174 20.7996 -41.2349 20.8212 -29.1082 TIMING: 4153000 CPU: 11356.7, 0.00259042/step Wall: 11356.7, 0.00259042/step, 0.609468 hours remaining, 210.156250 MB of memory in use. ENERGY: 4153000 590.7530 1844.1864 1716.3564 103.6006 -212434.2178 18359.8969 0.0000 0.0000 34538.1372 -155281.2873 299.5326 -189819.4245 -155192.8003 299.6874 6.5674 39.3507 562483.7025 -2.5817 -2.6201 PRESSURE: 4154000 -30.2586 57.8697 22.5656 57.8687 -201.922 62.8503 22.5658 62.8495 -254.853 GPRESSURE: 4154000 23.8736 36.4159 6.50147 62.2803 -195.564 119.156 113.177 47.7661 -220.363 PRESSAVG: 4154000 22.7231 21.5138 -2.00027 21.5138 -18.3287 10.5381 -2.00027 10.5381 4.32874 GPRESSAVG: 4154000 22.6448 21.8729 -2.5696 20.8934 -18.3553 10.7671 -1.85124 10.2807 4.44633 TIMING: 4154000 CPU: 11359.3, 0.00256439/step Wall: 11359.3, 0.00256439/step, 0.602632 hours remaining, 210.359375 MB of memory in use. ENERGY: 4154000 669.0871 1804.2812 1714.5573 96.7180 -212147.7046 18270.7250 0.0000 0.0000 34348.2729 -155244.0632 297.8860 -189592.3360 -155154.7182 299.9213 -162.3444 -130.6848 562603.6487 2.9077 2.9119 PRESSURE: 4155000 11.5646 33.8164 211.959 33.8168 -75.4856 -180.333 211.959 -180.334 57.9438 GPRESSURE: 4155000 67.6877 4.48727 223.909 51.7437 -75.6588 -194.561 155.649 -198.001 102.161 PRESSAVG: 4155000 8.53217 3.38797 -12.993 3.38796 40.4877 5.37688 -12.993 5.37688 -17.6646 GPRESSAVG: 4155000 8.48279 3.4642 -12.8304 3.63971 40.5878 5.87369 -12.9594 5.50718 -17.7007 TIMING: 4155000 CPU: 11361.8, 0.00257196/step Wall: 11361.8, 0.00257196/step, 0.603696 hours remaining, 210.359375 MB of memory in use. ENERGY: 4155000 586.9681 1761.9705 1744.9601 90.4188 -212254.0438 18126.5206 0.0000 0.0000 34486.0090 -155457.1968 299.0806 -189943.2058 -155364.5576 299.7927 -1.9924 31.3966 560881.8142 10.4517 10.4566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4155000 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: 4156000 -148.049 28.6322 -91.9251 28.6321 -150.955 -62.3247 -91.9259 -62.3237 37.1444 GPRESSURE: 4156000 -106.893 85.6208 -33.4414 18.2897 -94.9789 -92.7798 -98.0198 -44.3259 46.8715 PRESSAVG: 4156000 -26.4271 -6.97339 -39.2626 -6.97344 16.1636 -24.8256 -39.2626 -24.8256 15.6252 GPRESSAVG: 4156000 -26.3691 -6.08053 -39.2755 -7.55548 16.1549 -25.1613 -39.3771 -25.0982 15.5654 TIMING: 4156000 CPU: 11364.4, 0.00258827/step Wall: 11364.4, 0.00258827/step, 0.606806 hours remaining, 210.359375 MB of memory in use. ENERGY: 4156000 647.0247 1780.8578 1718.5062 102.6203 -212874.3667 18360.3798 0.0000 0.0000 34449.0536 -155815.9244 298.7601 -190264.9779 -155717.3984 298.4420 -87.2866 -51.6668 560954.3949 1.7872 1.7837 LDB: ============= START OF LOAD BALANCING ============== 11368.5 LDB: ============== END OF LOAD BALANCING =============== 11368.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11368.5 LDB: ============= START OF LOAD BALANCING ============== 11368.7 LDB: Largest compute 5843 load 0.022136 is 18.6% of average load 0.119142 LDB: Average compute 0.001333 is 1.1% of average load 0.119142 LDB: TIME 11368.7 LOAD: AVG 0.119142 MAX 0.157319 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 11368.7 LOAD: AVG 0.119142 MAX 0.157319 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 11368.7 LOAD: AVG 0.119142 MAX 0.157319 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: ============== END OF LOAD BALANCING =============== 11368.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11368.7 PRESSURE: 4157000 151.299 13.3348 54.5281 13.3343 129.624 -150.545 54.5276 -150.543 175.989 GPRESSURE: 4157000 168.349 102.534 11.754 22.508 149.127 -217.492 83.2539 3.91312 241.136 PRESSAVG: 4157000 33.5887 -5.15328 -25.1395 -5.15328 -11.1611 -8.73904 -25.1395 -8.73901 -11.3502 GPRESSAVG: 4157000 33.6595 -6.03574 -25.1388 -4.64472 -11.2666 -8.9884 -24.6764 -8.38447 -11.2229 TIMING: 4157000 CPU: 11367, 0.00257287/step Wall: 11367, 0.00257287/step, 0.602481 hours remaining, 210.156250 MB of memory in use. ENERGY: 4157000 610.7221 1720.2163 1732.5236 94.7955 -212813.4348 18596.7791 0.0000 0.0000 34408.0501 -155650.3480 298.4045 -190058.3981 -155554.2498 298.4221 152.3039 186.2040 560129.7023 3.6925 3.7233 PRESSURE: 4158000 -256.974 9.6534 -69.7073 9.6535 -0.398321 43.939 -69.708 43.939 54.6672 GPRESSURE: 4158000 -185.393 -30.7509 -99.8114 58.7614 17.5402 -32.9406 -56.671 -4.4422 59.7766 PRESSAVG: 4158000 33.9694 7.98939 -2.21245 7.98935 5.29737 -14.645 -2.21247 -14.6449 -42.6565 GPRESSAVG: 4158000 33.9727 8.62953 -2.01049 7.78516 5.2723 -14.6606 -2.37723 -14.8688 -42.5332 TIMING: 4158000 CPU: 11369.6, 0.00256113/step Wall: 11369.6, 0.00256113/step, 0.59902 hours remaining, 210.359375 MB of memory in use. ENERGY: 4158000 595.5292 1768.8088 1733.9501 104.1345 -212290.9289 18215.4485 0.0000 0.0000 34460.8045 -155412.2533 298.8620 -189873.0578 -155320.3711 299.0205 -67.5685 -36.0253 562819.3557 -1.1299 -1.0961 PRESSURE: 4159000 11.5581 119.581 -14.0943 119.581 -11.012 50.7281 -14.095 50.7304 -73.2913 GPRESSURE: 4159000 56.112 84.715 -60.9889 122.268 -13.9314 80.1875 5.79412 -14.7996 -21.1386 PRESSAVG: 4159000 -27.1185 -12.7056 5.54968 -12.7056 -5.47844 -13.5454 5.54973 -13.5454 11.5795 GPRESSAVG: 4159000 -27.038 -12.6306 5.94878 -12.5487 -5.37731 -13.5832 5.38081 -13.0697 11.3872 TIMING: 4159000 CPU: 11372.1, 0.00256717/step Wall: 11372.1, 0.00256717/step, 0.599721 hours remaining, 210.359375 MB of memory in use. ENERGY: 4159000 618.0585 1778.9552 1741.0648 96.0026 -212448.7164 18330.2575 0.0000 0.0000 34521.4142 -155362.9637 299.3876 -189884.3779 -155276.0885 299.3519 -24.2484 7.0140 561831.1768 -7.0058 -7.0094 PRESSURE: 4160000 -68.2187 31.5496 -186.909 31.5496 -107.703 -53.3555 -186.908 -53.3568 -103.604 GPRESSURE: 4160000 -82.0927 -33.3527 -130.033 103.473 7.27025 -29.7203 -182.016 -38.9014 -105.805 PRESSAVG: 4160000 -6.54025 3.74821 -4.07479 3.74822 20.2275 10.2238 -4.07482 10.2238 -13.935 GPRESSAVG: 4160000 -6.52116 3.81387 -4.89363 3.85421 20.3214 10.4277 -3.305 9.99273 -14.0293 TIMING: 4160000 CPU: 11374.7, 0.0025721/step Wall: 11374.7, 0.0025721/step, 0.600156 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: 4160000 663.6101 1831.9793 1726.5792 100.8637 -212500.0458 18271.9866 0.0000 0.0000 34626.9841 -155278.0428 300.3032 -189905.0270 -155185.7263 299.6522 -93.1754 -60.2093 561373.8740 -0.0826 -0.0763 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 ============== 11378.8 LDB: ============== END OF LOAD BALANCING =============== 11378.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11378.8 LDB: ============= START OF LOAD BALANCING ============== 11379 LDB: Largest compute 5843 load 0.021763 is 18.3% of average load 0.119152 LDB: Average compute 0.001328 is 1.1% of average load 0.119152 LDB: TIME 11379.1 LOAD: AVG 0.119152 MAX 0.160255 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.652 MB LDB: TIME 11379.1 LOAD: AVG 0.119152 MAX 0.160255 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.656 MB LDB: TIME 11379.1 LOAD: AVG 0.119152 MAX 0.160255 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.656 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11379.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11379.1 PRESSURE: 4161000 125.401 -42.6217 -50.3083 -42.6215 213.868 130.309 -50.309 130.308 134.724 GPRESSURE: 4161000 194.875 37.8667 -0.0227738 -73.2572 220.331 56.73 14.1632 196.91 154.697 PRESSAVG: 4161000 -22.6328 5.35433 25.3463 5.35432 26.9179 -1.30512 25.3463 -1.30508 12.6856 GPRESSAVG: 4161000 -22.435 5.28129 25.8298 5.29326 26.5617 -1.22776 24.6871 -1.85459 12.7774 TIMING: 4161000 CPU: 11377.3, 0.00264912/step Wall: 11377.3, 0.00264912/step, 0.617391 hours remaining, 208.992188 MB of memory in use. ENERGY: 4161000 586.8041 1821.6666 1721.8888 100.9117 -212546.7304 18622.1520 0.0000 0.0000 34599.8333 -155093.4738 300.0677 -189693.3071 -155004.4387 299.6616 157.9977 189.9679 561556.7688 5.6569 5.6347 PRESSURE: 4162000 223.222 -0.123584 -247.686 -0.124846 10.0628 25.7292 -247.684 25.7279 -305.786 GPRESSURE: 4162000 259.611 -114.902 -121.147 -7.45929 35.054 7.28839 -270.843 28.1194 -267.653 PRESSAVG: 4162000 25.5092 16.9457 23.3028 16.9457 -19.9173 -12.5462 23.3028 -12.5462 13.4103 GPRESSAVG: 4162000 25.4987 17.169 23.2398 16.8152 -19.8481 -12.5673 23.8901 -12.384 13.6013 TIMING: 4162000 CPU: 11379.9, 0.0025658/step Wall: 11379.9, 0.0025658/step, 0.597262 hours remaining, 209.195312 MB of memory in use. ENERGY: 4162000 641.2125 1816.3370 1747.7479 92.6346 -211964.2278 18063.4761 0.0000 0.0000 34374.3466 -155228.4731 298.1122 -189602.8197 -155136.3487 299.4613 -24.1672 9.0042 561860.3930 6.3341 6.4173 PRESSURE: 4163000 -179.851 79.5832 -79.7727 79.5841 -332.635 28.9903 -79.7725 28.9902 -223.504 GPRESSURE: 4163000 -183.298 28.1963 -73.8794 43.3026 -271.033 34.1576 -98.8718 89.6903 -180.763 PRESSAVG: 4163000 21.124 -16.4356 8.44963 -16.4356 5.93933 -20.9876 8.44963 -20.9876 -24.2726 GPRESSAVG: 4163000 21.0305 -16.5182 8.80788 -16.5174 5.94754 -21.5156 8.02981 -20.9749 -23.8713 TIMING: 4163000 CPU: 11382.5, 0.00256449/step Wall: 11382.5, 0.00256449/step, 0.596245 hours remaining, 209.195312 MB of memory in use. ENERGY: 4163000 626.6612 1783.6616 1745.8328 102.1407 -212431.7249 17966.2990 0.0000 0.0000 34404.2728 -155802.8568 298.3717 -190207.1297 -155708.1564 298.8945 -245.3301 -211.6980 560228.3835 0.9303 1.0356 PRESSURE: 4164000 -1.28792 -18.5902 98.6309 -18.5914 84.058 112.724 98.6308 112.724 -104.083 GPRESSURE: 4164000 24.4547 -61.3885 90.1195 -24.2201 86.3506 48.5445 128.575 149.985 -41.3543 PRESSAVG: 4164000 -27.725 8.71799 -13.4337 8.718 28.5017 3.39955 -13.4337 3.39952 6.7903 GPRESSAVG: 4164000 -27.8258 8.11633 -13.8939 9.00473 28.5932 3.91252 -13.1924 2.89727 6.71616 TIMING: 4164000 CPU: 11385, 0.0025697/step Wall: 11385, 0.0025697/step, 0.596741 hours remaining, 209.195312 MB of memory in use. ENERGY: 4164000 588.1574 1773.8968 1731.3060 100.4059 -212717.0752 18393.9524 0.0000 0.0000 34394.9541 -155734.4027 298.2909 -190129.3567 -155643.7184 298.5065 -7.1042 23.1503 560699.4644 2.5224 2.4945 LDB: ============= START OF LOAD BALANCING ============== 11389.1 LDB: ============== END OF LOAD BALANCING =============== 11389.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11389.1 LDB: ============= START OF LOAD BALANCING ============== 11389.3 LDB: Largest compute 5843 load 0.022674 is 19.0% of average load 0.119163 LDB: Average compute 0.001335 is 1.1% of average load 0.119163 LDB: TIME 11389.3 LOAD: AVG 0.119163 MAX 0.160951 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.707 MB LDB: TIME 11389.3 LOAD: AVG 0.119163 MAX 0.160951 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: TIME 11389.3 LOAD: AVG 0.119163 MAX 0.160951 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: ============== END OF LOAD BALANCING =============== 11389.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11389.3 PRESSURE: 4165000 -92.1488 128.303 81.1959 128.304 52.2901 -45.9323 81.1959 -45.9318 293.028 GPRESSURE: 4165000 -62.3356 136.658 108.622 148.003 77.5881 -16.1804 31.5953 -58.7519 332.179 PRESSAVG: 4165000 39.3179 -28.2514 22.7635 -28.2513 -15.7698 0.148796 22.7635 0.148797 -21.8518 GPRESSAVG: 4165000 39.4808 -27.8956 22.9214 -28.6441 -15.8142 -0.23341 22.568 0.721634 -21.7814 TIMING: 4165000 CPU: 11387.6, 0.0025935/step Wall: 11387.6, 0.0025935/step, 0.601548 hours remaining, 208.363281 MB of memory in use. ENERGY: 4165000 615.5092 1796.7707 1724.9498 103.3245 -212801.4620 18400.8022 0.0000 0.0000 34437.9445 -155722.1610 298.6637 -190160.1056 -155630.4827 298.4120 84.3898 115.8104 560589.9068 0.5654 0.6284 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 -255.419 50.1061 158.642 50.1072 -111.304 138.145 158.641 138.145 47.6858 GPRESSURE: 4166000 -266.894 -26.7513 155.188 -48.4247 -93.8874 75.9598 126.89 177.606 141.909 PRESSAVG: 4166000 15.73 14.553 24.6596 14.553 8.21246 -8.98327 24.6596 -8.98322 -27.5701 GPRESSAVG: 4166000 15.5654 14.4141 24.4924 14.9406 8.51345 -9.43886 24.6152 -8.65324 -27.4975 TIMING: 4166000 CPU: 11390.2, 0.00260704/step Wall: 11390.2, 0.00260704/step, 0.603963 hours remaining, 208.566406 MB of memory in use. ENERGY: 4166000 613.9159 1817.1440 1744.0253 109.5905 -212324.2672 18177.7125 0.0000 0.0000 34379.6322 -155482.2468 298.1580 -189861.8790 -155387.2690 298.3366 -106.3459 -72.9575 563014.9973 -1.2092 -1.1396 PRESSURE: 4167000 -84.7118 72.937 -58.8734 72.9378 155.827 -84.1256 -58.8744 -84.1247 114.822 GPRESSURE: 4167000 -66.8401 26.6831 -84.4694 114.756 176.494 -134.706 -30.1501 -123.656 180.076 PRESSAVG: 4167000 -12.0673 24.5538 13.8894 24.5539 15.8872 25.6717 13.8894 25.6717 -8.5809 GPRESSAVG: 4167000 -12.1587 24.6862 13.9903 24.4651 15.7563 26.2277 13.957 25.3249 -8.22358 TIMING: 4167000 CPU: 11392.8, 0.00258033/step Wall: 11392.8, 0.00258033/step, 0.59706 hours remaining, 208.566406 MB of memory in use. ENERGY: 4167000 611.3246 1781.5620 1732.9307 101.8672 -213077.8235 18705.8702 0.0000 0.0000 34471.3461 -155672.9227 298.9534 -190144.2688 -155581.9024 298.3079 61.9788 96.5765 562127.7168 -1.5870 -1.5420 PRESSURE: 4168000 -1.68229 -72.1927 13.4217 -72.1931 -433.691 31.9642 13.4211 31.9648 164.097 GPRESSURE: 4168000 -9.68102 -8.84048 -52.7931 -65.5526 -316.683 14.5702 55.2547 -38.0847 148.749 PRESSAVG: 4168000 16.4767 5.04475 -20.5998 5.04477 0.763438 5.94365 -20.5998 5.94362 -18.9948 GPRESSAVG: 4168000 16.4521 4.59114 -20.8306 5.11355 0.956029 5.9355 -20.8349 5.90093 -19.1842 TIMING: 4168000 CPU: 11395.4, 0.00257223/step Wall: 11395.4, 0.00257223/step, 0.59447 hours remaining, 208.566406 MB of memory in use. ENERGY: 4168000 605.5390 1770.1445 1744.1001 97.5835 -212559.8852 18183.2733 0.0000 0.0000 34467.6840 -155691.5608 298.9216 -190159.2448 -155594.5698 298.3788 -90.4252 -59.2050 562763.9179 -0.5849 -0.5920 LDB: ============= START OF LOAD BALANCING ============== 11399.4 LDB: ============== END OF LOAD BALANCING =============== 11399.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11399.4 LDB: ============= START OF LOAD BALANCING ============== 11399.7 LDB: Largest compute 5843 load 0.022767 is 19.1% of average load 0.119203 LDB: Average compute 0.001332 is 1.1% of average load 0.119203 LDB: TIME 11399.7 LOAD: AVG 0.119203 MAX 0.157016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 11399.7 LOAD: AVG 0.119203 MAX 0.157016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: TIME 11399.7 LOAD: AVG 0.119203 MAX 0.157016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: ============== END OF LOAD BALANCING =============== 11399.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11399.7 PRESSURE: 4169000 1.94889 -61.1759 -80.9948 -61.176 12.8958 48.5309 -80.9951 48.5303 88.9602 GPRESSURE: 4169000 -13.4879 -80.9285 -75.9267 -72.671 53.5215 76.2487 -103.845 81.3838 169.924 PRESSAVG: 4169000 0.869543 37.5863 22.38 37.5863 -0.829098 12.0864 22.38 12.0864 -8.60452 GPRESSAVG: 4169000 1.00335 37.8411 22.2376 37.681 -1.0722 12.1206 22.4872 11.6833 -8.74599 TIMING: 4169000 CPU: 11398, 0.0025801/step Wall: 11398, 0.0025801/step, 0.595574 hours remaining, 209.644531 MB of memory in use. ENERGY: 4169000 605.7580 1802.0287 1719.3671 95.9781 -212718.0807 18416.8009 0.0000 0.0000 34576.5086 -155501.6394 299.8654 -190078.1479 -155421.2385 298.1493 34.6016 69.9858 561155.2741 -2.8547 -2.9383 PRESSURE: 4170000 -229.369 -29.2567 -38.8736 -29.2558 465.069 43.4724 -38.8733 43.4714 -129.455 GPRESSURE: 4170000 -176.756 -5.3514 -16.7971 -23.3236 499.516 69.1243 -62.1773 97.468 -111.414 PRESSAVG: 4170000 -10.2801 14.68 13.2402 14.68 8.44384 41.7243 13.2402 41.7243 3.9983 GPRESSAVG: 4170000 -10.5405 14.567 13.5743 14.8142 8.84194 41.757 13.4847 42.0191 3.90839 TIMING: 4170000 CPU: 11400.5, 0.00256951/step Wall: 11400.5, 0.00256951/step, 0.592416 hours remaining, 209.644531 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: 4170000 607.7414 1830.1507 1718.0638 105.7810 -212517.2967 18376.1691 0.0000 0.0000 34586.1339 -155293.2569 299.9489 -189879.3907 -155204.7236 298.5810 35.4153 70.4485 561824.3776 0.7207 0.7366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4170000 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: 4171000 170.879 104.032 -128.275 104.034 94.1157 7.85253 -128.274 7.85309 32.7422 GPRESSURE: 4171000 107.131 84.2666 -71.0861 47.7683 172.757 -54.9834 -159.844 -4.20212 114.807 PRESSAVG: 4171000 16.546 -4.4957 18.3997 -4.49571 -1.02165 9.0041 18.3997 9.00409 -19.4706 GPRESSAVG: 4171000 16.6354 -4.51508 18.7416 -4.57977 -1.29302 8.40572 17.9322 9.14343 -19.2206 TIMING: 4171000 CPU: 11403.7, 0.00311584/step Wall: 11403.7, 0.00311584/step, 0.717509 hours remaining, 209.644531 MB of memory in use. ENERGY: 4171000 587.9647 1800.0721 1743.1228 103.6941 -212550.9587 18311.7247 0.0000 0.0000 34742.7189 -155261.6614 301.3069 -190004.3803 -155171.5136 299.8090 99.2456 131.5647 559759.0555 -1.3154 -1.2927 PRESSURE: 4172000 -187.933 105.659 -49.5828 105.661 -44.2022 -52.9019 -49.583 -52.902 52.0661 GPRESSURE: 4172000 -134.881 148.447 -24.4445 75.5724 8.16971 -10.4899 -95.8528 -89.2424 44.1078 PRESSAVG: 4172000 6.39065 4.48819 37.3633 4.48819 2.72941 14.9175 37.3633 14.9175 13.7192 GPRESSAVG: 4172000 6.64034 4.27652 36.9076 4.3093 2.69485 14.8928 37.8895 14.8917 13.4778 TIMING: 4172000 CPU: 11406.2, 0.0025693/step Wall: 11406.2, 0.0025693/step, 0.590939 hours remaining, 209.644531 MB of memory in use. ENERGY: 4172000 625.0781 1753.2270 1723.1045 107.4942 -212536.2382 18370.5975 0.0000 0.0000 34606.5172 -155350.2199 300.1257 -189956.7370 -155257.5799 299.3209 -60.0229 -27.5346 562433.7466 7.6131 7.6043 LDB: ============= START OF LOAD BALANCING ============== 11410.3 LDB: ============== END OF LOAD BALANCING =============== 11410.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11410.3 LDB: ============= START OF LOAD BALANCING ============== 11410.5 LDB: Largest compute 5843 load 0.022819 is 19.2% of average load 0.119090 LDB: Average compute 0.001333 is 1.1% of average load 0.119090 LDB: TIME 11410.5 LOAD: AVG 0.11909 MAX 0.157171 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 11410.5 LOAD: AVG 0.11909 MAX 0.157171 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: TIME 11410.5 LOAD: AVG 0.11909 MAX 0.157171 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11410.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11410.5 PRESSURE: 4173000 94.372 -48.5123 -29.9603 -48.5128 211.476 -60.1523 -29.9604 -60.1529 127.462 GPRESSURE: 4173000 117.65 -31.8581 24.3832 -72.7649 209.867 -41.4422 -73.8523 -96.9123 215.728 PRESSAVG: 4173000 12.3351 -7.49802 -6.05871 -7.49799 -12.419 -4.90396 -6.05871 -4.90402 -3.37767 GPRESSAVG: 4173000 12.3128 -7.00777 -5.6451 -7.92799 -12.4134 -4.65172 -6.56022 -5.14123 -3.31624 TIMING: 4173000 CPU: 11408.8, 0.00258936/step Wall: 11408.8, 0.00258936/step, 0.594832 hours remaining, 209.191406 MB of memory in use. ENERGY: 4173000 568.5613 1721.1986 1720.2373 112.7362 -212834.3606 18477.6503 0.0000 0.0000 34556.7476 -155677.2294 299.6940 -190233.9770 -155586.6598 298.8513 144.4368 181.0817 559466.0793 -1.1539 -1.1389 PRESSURE: 4174000 24.4639 -41.0078 -125.411 -41.0081 76.9256 -69.9838 -125.411 -69.9845 83.6072 GPRESSURE: 4174000 102.284 -58.0593 -59.6163 -9.30763 63.5538 -108.195 -141.525 -68.0328 120.159 PRESSAVG: 4174000 2.6619 -26.6651 24.4379 -26.6651 -4.60795 -15.9135 24.4379 -15.9135 -3.30415 GPRESSAVG: 4174000 2.56735 -27.5288 24.3461 -25.7528 -4.98153 -15.7656 24.4932 -15.7829 -3.03495 TIMING: 4174000 CPU: 11411.4, 0.0025634/step Wall: 11411.4, 0.0025634/step, 0.588158 hours remaining, 209.191406 MB of memory in use. ENERGY: 4174000 580.5190 1743.0660 1746.3239 97.6260 -212724.4233 18460.2731 0.0000 0.0000 34382.9070 -155713.7084 298.1864 -190096.6154 -155625.0116 298.3328 61.6656 95.3323 562156.6422 -1.7501 -1.8164 PRESSURE: 4175000 -356.366 -63.257 -216.483 -63.257 -169.841 -2.66734 -216.483 -2.66774 -483.74 GPRESSURE: 4175000 -309.041 -9.17115 -188.957 -74.0715 -176.216 -58.9639 -174.329 -11.5531 -423.451 PRESSAVG: 4175000 -10.4857 13.3284 15.9702 13.3284 12.2152 -16.0814 15.9702 -16.0814 -8.71317 GPRESSAVG: 4175000 -10.7704 13.3346 15.4429 13.1298 12.5307 -16.3315 16.5639 -15.7833 -8.68171 TIMING: 4175000 CPU: 11414, 0.00256392/step Wall: 11414, 0.00256392/step, 0.587564 hours remaining, 209.191406 MB of memory in use. ENERGY: 4175000 666.0584 1793.0924 1714.5318 100.3551 -211925.8472 17950.5007 0.0000 0.0000 34502.7456 -155198.5632 299.2257 -189701.3088 -155108.7157 298.7022 -336.6487 -302.9026 563553.1829 -2.3279 -2.3071 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 218.659 47.54 -85.7123 47.5399 217.145 110.606 -85.7132 110.607 -235.475 GPRESSURE: 4176000 266.532 94.5535 -80.197 17.8665 262.153 125.564 -60.3628 132.897 -231.063 PRESSAVG: 4176000 24.8721 -8.2544 6.8642 -8.25439 18.0086 22.7364 6.86419 22.7364 -38.9837 GPRESSAVG: 4176000 24.9829 -8.19235 7.19603 -8.2276 18.2045 22.9072 6.47284 22.7611 -39.3721 TIMING: 4176000 CPU: 11416.6, 0.00266979/step Wall: 11416.6, 0.00266979/step, 0.611085 hours remaining, 209.191406 MB of memory in use. ENERGY: 4176000 594.0679 1762.5149 1737.5453 90.4731 -212366.7358 18142.1918 0.0000 0.0000 34524.8615 -155515.0812 299.4175 -190039.9427 -155420.9480 298.7757 66.7765 99.2071 559547.8991 1.2990 1.2718 LDB: ============= START OF LOAD BALANCING ============== 11420.6 LDB: ============== END OF LOAD BALANCING =============== 11420.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11420.7 LDB: ============= START OF LOAD BALANCING ============== 11420.9 LDB: Largest compute 5843 load 0.022623 is 19.0% of average load 0.119230 LDB: Average compute 0.001328 is 1.1% of average load 0.119230 LDB: TIME 11420.9 LOAD: AVG 0.11923 MAX 0.157254 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 11420.9 LOAD: AVG 0.11923 MAX 0.157254 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 11420.9 LOAD: AVG 0.11923 MAX 0.157254 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11420.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11420.9 PRESSURE: 4177000 -84.3918 55.2084 250.611 55.208 -5.25378 -28.7295 250.611 -28.7294 -248.977 GPRESSURE: 4177000 -61.7322 96.1547 284.289 56.7999 25.9369 -60.8291 179.597 -137.802 -199.601 PRESSAVG: 4177000 -10.1319 9.27065 -11.1041 9.27062 21.0342 16.2611 -11.104 16.2611 19.7339 GPRESSAVG: 4177000 -10.1704 9.13264 -11.1373 9.10597 20.6565 16.0719 -11.1144 16.2047 19.8891 TIMING: 4177000 CPU: 11419.2, 0.00257974/step Wall: 11419.2, 0.00257974/step, 0.589757 hours remaining, 210.414062 MB of memory in use. ENERGY: 4177000 602.1218 1772.4555 1722.0932 95.7532 -212409.6965 18096.4646 0.0000 0.0000 34573.5940 -155547.2142 299.8401 -190120.8083 -155450.1716 298.3835 -112.8743 -78.4654 563344.6725 10.2121 10.1251 PRESSURE: 4178000 58.8007 -98.3741 -17.1497 -98.3729 31.2552 -94.7145 -17.1503 -94.715 -247.013 GPRESSURE: 4178000 72.4878 -82.8556 67.3438 -78.6552 91.3259 -45.9993 -88.012 -97.7935 -213.924 PRESSAVG: 4178000 50.2436 -10.499 14.9465 -10.499 -11.1154 -0.301878 14.9465 -0.301879 -39.3466 GPRESSAVG: 4178000 49.9107 -10.4916 14.9498 -10.7087 -11.0113 0.166063 14.8726 -0.679304 -39.3342 TIMING: 4178000 CPU: 11421.8, 0.00256858/step Wall: 11421.8, 0.00256858/step, 0.586492 hours remaining, 210.613281 MB of memory in use. ENERGY: 4178000 639.9253 1803.3932 1747.3066 98.8869 -212564.1800 18347.1870 0.0000 0.0000 34454.7153 -155472.7657 298.8092 -189927.4809 -155381.1775 298.4712 -52.3191 -16.7036 560940.1597 -0.0728 -0.1449 PRESSURE: 4179000 126.874 -28.1603 49.7602 -28.1596 -114.959 151.414 49.76 151.413 -68.6052 GPRESSURE: 4179000 160.963 8.34681 -32.6224 -23.251 -61.2158 -16.1463 154.367 212.948 -66.7694 PRESSAVG: 4179000 53.6824 -46.3605 -21.8128 -46.3605 -20.1794 19.1666 -21.8128 19.1666 -23.6841 GPRESSAVG: 4179000 53.4034 -46.6433 -21.9925 -46.1312 -20.1739 19.0891 -21.6984 19.6142 -23.7462 TIMING: 4179000 CPU: 11424.3, 0.00257246/step Wall: 11424.3, 0.00257246/step, 0.586665 hours remaining, 210.613281 MB of memory in use. ENERGY: 4179000 576.2439 1801.0834 1724.5423 102.2873 -212763.7801 18367.4683 0.0000 0.0000 34190.4235 -156001.7313 296.5171 -190192.1548 -155915.4369 297.8863 -18.8967 10.9926 560371.2362 3.2730 3.1611 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4180000 WRITING COORDINATES TO RESTART FILE AT STEP 4180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4180000 -89.4488 25.5219 -144.023 25.5207 -85.3274 -76.3272 -144.024 -76.3282 -1.84904 GPRESSURE: 4180000 -11.7726 67.3666 -164.347 8.47425 -55.9636 -76.1629 -62.3213 -30.8835 -19.2118 PRESSAVG: 4180000 16.9204 -4.85906 12.534 -4.85903 -5.31264 -16.8228 12.534 -16.8228 -9.28344 GPRESSAVG: 4180000 17.0769 -4.76835 12.9867 -4.55104 -5.71364 -17.113 12.4592 -16.6711 -9.25495 TIMING: 4180000 CPU: 11426.9, 0.00258848/step Wall: 11426.9, 0.00258848/step, 0.589597 hours remaining, 210.613281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4180000 594.8218 1814.0572 1714.6690 105.8309 -212066.6125 18227.0398 0.0000 0.0000 34144.2973 -155465.8965 296.1171 -189610.1938 -155372.8797 298.3374 -58.8751 -28.9827 564134.6794 0.7748 0.7028 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4180000 WRITING VELOCITIES TO RESTART FILE AT STEP 4180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11431 LDB: ============== END OF LOAD BALANCING =============== 11431 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11431 LDB: ============= START OF LOAD BALANCING ============== 11431.2 LDB: Largest compute 5843 load 0.022128 is 18.6% of average load 0.119025 LDB: Average compute 0.001330 is 1.1% of average load 0.119025 LDB: TIME 11431.2 LOAD: AVG 0.119025 MAX 0.157068 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 11431.2 LOAD: AVG 0.119025 MAX 0.157068 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: TIME 11431.2 LOAD: AVG 0.119025 MAX 0.157068 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.133 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11431.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11431.2 PRESSURE: 4181000 49.7005 116.86 -106.362 116.861 -82.4676 145.604 -106.363 145.603 -161.604 GPRESSURE: 4181000 23.4872 122.03 -47.705 139.989 -48.9041 146.016 -118.1 66.1997 -73.7306 PRESSAVG: 4181000 10.1777 3.36495 -9.57519 3.36493 38.717 -11.8854 -9.57522 -11.8854 -37.19 GPRESSAVG: 4181000 10.0645 4.09554 -10.1383 2.78583 38.8326 -11.5792 -9.39579 -11.9885 -37.1099 TIMING: 4181000 CPU: 11429.5, 0.00258606/step Wall: 11429.5, 0.00258606/step, 0.588329 hours remaining, 209.132812 MB of memory in use. ENERGY: 4181000 616.4554 1730.1249 1719.1696 103.1648 -212303.1686 18220.9557 0.0000 0.0000 34458.9199 -155454.3781 298.8456 -189913.2981 -155360.4279 299.0570 -64.7904 -33.0491 561867.8802 3.9015 3.9291 PRESSURE: 4182000 -431.151 -102.976 -106.91 -102.976 -0.0236699 -32.6486 -106.911 -32.6498 -453.469 GPRESSURE: 4182000 -391.136 -43.7906 -180.061 -130.609 -12.0376 3.25769 -75.1652 -72.2828 -385.242 PRESSAVG: 4182000 -51.8851 66.9383 -3.51457 66.9382 32.1064 3.27891 -3.51454 3.27891 21.1939 GPRESSAVG: 4182000 -51.7693 66.6855 -3.17512 67.1748 31.8992 3.33187 -3.68821 3.36078 21.466 TIMING: 4182000 CPU: 11432.1, 0.00256564/step Wall: 11432.1, 0.00256564/step, 0.582971 hours remaining, 209.335938 MB of memory in use. ENERGY: 4182000 591.9146 1809.1589 1736.7220 99.9735 -211882.7454 17790.0741 0.0000 0.0000 34293.7864 -155561.1159 297.4135 -189854.9023 -155466.4307 298.3293 -294.8812 -262.8052 562567.2247 0.4717 0.5320 PRESSURE: 4183000 38.233 135.846 12.4835 135.844 -63.8211 -2.14465 12.482 -2.14312 -201.672 GPRESSURE: 4183000 51.1855 156.771 9.11348 110.444 -45.1745 -37.7804 42.9178 -7.05714 -134.428 PRESSAVG: 4183000 9.17105 28.9102 -10.199 28.9102 13.5751 -9.37357 -10.199 -9.37355 -8.91896 GPRESSAVG: 4183000 9.01025 29.046 -10.1922 28.9688 13.9505 -9.42302 -10.0395 -9.4881 -9.15578 TIMING: 4183000 CPU: 11434.6, 0.00255797/step Wall: 11434.6, 0.00255797/step, 0.580518 hours remaining, 209.335938 MB of memory in use. ENERGY: 4183000 645.5457 1777.5639 1728.6909 110.5152 -212506.5419 18249.0945 0.0000 0.0000 34354.6030 -155640.5288 297.9409 -189995.1318 -155541.9891 298.7616 -75.7532 -42.8057 561416.2034 4.6091 4.6017 PRESSURE: 4184000 -54.2202 -14.2948 76.9785 -14.295 -155.926 -53.1385 76.9772 -53.1379 37.0956 GPRESSURE: 4184000 -60.1267 -2.52111 91.521 -8.0001 -110.554 -2.62199 67.2881 -32.7358 96.6921 PRESSAVG: 4184000 12.9043 5.08043 3.23363 5.08045 31.3895 15.4006 3.23365 15.4006 -21.094 GPRESSAVG: 4184000 13.064 4.36635 3.44888 5.63446 31.324 15.8226 3.1329 15.5533 -21.1419 TIMING: 4184000 CPU: 11437.2, 0.0025565/step Wall: 11437.2, 0.0025565/step, 0.579474 hours remaining, 209.335938 MB of memory in use. ENERGY: 4184000 618.2242 1822.2060 1733.1549 94.1556 -212615.0007 18239.8594 0.0000 0.0000 34574.4982 -155532.9024 299.8480 -190107.4006 -155447.4594 299.2092 -57.6837 -24.6630 561652.8434 7.7333 7.7487 LDB: ============= START OF LOAD BALANCING ============== 11441.2 LDB: ============== END OF LOAD BALANCING =============== 11441.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11441.2 LDB: ============= START OF LOAD BALANCING ============== 11441.5 LDB: Largest compute 5843 load 0.023603 is 19.8% of average load 0.119121 LDB: Average compute 0.001334 is 1.1% of average load 0.119121 LDB: TIME 11441.5 LOAD: AVG 0.119121 MAX 0.159918 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.906 MB LDB: TIME 11441.5 LOAD: AVG 0.119121 MAX 0.159918 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: TIME 11441.5 LOAD: AVG 0.119121 MAX 0.159918 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.906 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11441.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11441.5 PRESSURE: 4185000 -51.3137 58.3338 -104.283 58.3321 -3.35534 -191.909 -104.284 -191.908 273.065 GPRESSURE: 4185000 -9.68049 30.7389 -123.659 100.645 -34.6394 -172.598 -181.55 -218.275 375.295 PRESSAVG: 4185000 -7.17965 11.116 -13.1029 11.116 -12.7159 10.2851 -13.1029 10.2851 29.3865 GPRESSAVG: 4185000 -6.99384 11.7923 -13.2795 10.8928 -12.9038 9.99275 -13.4276 10.395 29.4692 TIMING: 4185000 CPU: 11439.8, 0.00257745/step Wall: 11439.8, 0.00257745/step, 0.583507 hours remaining, 209.902344 MB of memory in use. ENERGY: 4185000 622.3897 1776.1909 1732.4649 127.2245 -212682.5955 18482.2889 0.0000 0.0000 34371.8515 -155570.1851 298.0905 -189942.0365 -155476.1444 299.0546 72.7985 110.3251 560805.2548 3.1636 3.1905 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4185000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4185000 WRITING COORDINATES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4186000 -332.096 -76.8669 186.567 -76.8674 -175.898 98.1044 186.566 98.106 -126.725 GPRESSURE: 4186000 -278.598 -79.3544 128.839 -57.1546 -138.087 99.8555 183.222 -11.1156 -113.929 PRESSAVG: 4186000 -15.6535 -19.8691 13.7319 -19.869 34.2789 11.2777 13.7319 11.2777 -27.5584 GPRESSAVG: 4186000 -15.902 -20.0088 13.7036 -19.8421 34.3994 11.3185 14.1889 11.4271 -27.127 TIMING: 4186000 CPU: 11442.4, 0.00258862/step Wall: 11442.4, 0.00258862/step, 0.585317 hours remaining, 210.230469 MB of memory in use. ENERGY: 4186000 604.9904 1803.2131 1712.0646 100.5296 -211936.3665 17776.7507 0.0000 0.0000 34534.7954 -155404.0228 299.5037 -189938.8181 -155308.9633 298.6179 -211.5732 -176.8714 561617.2806 -2.9776 -2.8765 PRESSURE: 4187000 44.0974 -15.3071 -172.028 -15.3075 210.855 -20.418 -172.029 -20.4182 29.5911 GPRESSURE: 4187000 105.626 -51.4177 -176.081 3.78632 244.434 -132.504 -112.268 78.5515 35.5453 PRESSAVG: 4187000 0.0330696 25.7287 -12.3886 25.7287 6.03061 20.5061 -12.3886 20.5061 7.34343 GPRESSAVG: 4187000 -0.156914 25.9194 -12.3721 25.3378 6.62859 20.2216 -12.4796 20.8236 6.78659 TIMING: 4187000 CPU: 11444.9, 0.00256855/step Wall: 11444.9, 0.00256855/step, 0.580064 hours remaining, 210.230469 MB of memory in use. ENERGY: 4187000 599.5396 1784.9421 1732.6751 98.5016 -212420.4826 18292.6822 0.0000 0.0000 34496.2447 -155415.8974 299.1693 -189912.1421 -155318.4771 299.0614 94.8477 128.5349 561955.1371 4.4690 4.4194 PRESSURE: 4188000 -419.391 -36.5256 -119.83 -36.5263 -162.021 105.946 -119.828 105.947 -8.75854 GPRESSURE: 4188000 -341.684 -36.6647 -79.6448 -75.9519 -96.1292 62.6569 -171.074 207.511 -43.9115 PRESSAVG: 4188000 -55.1501 12.7579 -6.24354 12.7578 6.10105 0.898502 -6.24354 0.898541 30.5782 GPRESSAVG: 4188000 -54.9739 12.2364 -6.71728 13.3527 5.70832 1.59352 -5.93164 0.276285 30.7279 TIMING: 4188000 CPU: 11447.5, 0.00256251/step Wall: 11447.5, 0.00256251/step, 0.577987 hours remaining, 210.230469 MB of memory in use. ENERGY: 4188000 578.1284 1787.7703 1726.6524 100.2549 -212036.4521 17964.1088 0.0000 0.0000 34537.4318 -155342.1056 299.5265 -189879.5373 -155244.0175 299.0349 -196.7235 -160.5748 561943.0954 -6.1570 -6.1792 LDB: ============= START OF LOAD BALANCING ============== 11451.5 LDB: ============== END OF LOAD BALANCING =============== 11451.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11451.5 LDB: ============= START OF LOAD BALANCING ============== 11451.8 LDB: Largest compute 5843 load 0.021487 is 18.0% of average load 0.119132 LDB: Average compute 0.001327 is 1.1% of average load 0.119132 LDB: TIME 11451.8 LOAD: AVG 0.119132 MAX 0.15826 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 11451.8 LOAD: AVG 0.119132 MAX 0.15826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: TIME 11451.8 LOAD: AVG 0.119132 MAX 0.15826 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.855 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11451.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11451.8 PRESSURE: 4189000 -44.4826 -47.1917 143.038 -47.1918 145.729 33.3075 143.038 33.3075 -234.344 GPRESSURE: 4189000 55.8514 -65.8686 127.395 10.1553 148.883 -8.32315 160.859 -12.4653 -242.866 PRESSAVG: 4189000 19.7352 -3.21399 15.7839 -3.21401 21.0201 4.51651 15.7839 4.51647 -15.6701 GPRESSAVG: 4189000 19.6832 -2.69172 16.1933 -3.02078 20.9607 3.67492 15.3366 4.89048 -15.494 TIMING: 4189000 CPU: 11450.1, 0.00257043/step Wall: 11450.1, 0.00257042/step, 0.57906 hours remaining, 209.132812 MB of memory in use. ENERGY: 4189000 607.1664 1805.3579 1757.6064 105.1841 -212369.3643 18194.1012 0.0000 0.0000 34215.6453 -155684.3030 296.7358 -189899.9483 -155586.2124 299.2004 -44.3659 -12.7106 560985.1358 8.3617 8.3833 PRESSURE: 4190000 -214.269 62.648 56.7081 62.6488 -38.9969 34.3367 56.7082 34.3373 -42.9834 GPRESSURE: 4190000 -127.604 -26.9406 37.848 144.225 -48.2397 -40.968 79.292 112.186 -21.3568 PRESSAVG: 4190000 33.9479 -30.889 -49.0345 -30.889 -47.1823 -5.44479 -49.0345 -5.44479 -1.74818 GPRESSAVG: 4190000 33.7949 -31.0272 -49.1035 -31.1574 -46.9304 -5.37527 -48.9747 -5.39851 -1.72163 TIMING: 4190000 CPU: 11452.6, 0.00256679/step Wall: 11452.6, 0.00256679/step, 0.577528 hours remaining, 209.332031 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: 4190000 625.9305 1737.5357 1739.0223 91.8060 -212480.1895 18079.1687 0.0000 0.0000 34261.1495 -155945.5770 297.1305 -190206.7265 -155853.0793 297.8809 -98.7497 -65.7334 560431.1919 -4.9942 -4.9524 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4190000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4190000 WRITING COORDINATES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4190000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4191000 174.581 -44.7847 44.3824 -44.7846 120.368 12.3705 44.3826 12.3699 239.717 GPRESSURE: 4191000 215.451 -102.237 67.5717 -45.4224 164.753 -106.529 90.0439 -6.26511 261.412 PRESSAVG: 4191000 7.68863 8.04102 -3.93843 8.04106 -12.4505 7.94763 -3.93845 7.94762 4.65887 GPRESSAVG: 4191000 7.92249 8.46614 -3.96411 7.66848 -12.6959 8.13934 -3.59651 8.26311 4.58566 TIMING: 4191000 CPU: 11455.3, 0.00262296/step Wall: 11455.3, 0.00262296/step, 0.589437 hours remaining, 209.332031 MB of memory in use. ENERGY: 4191000 579.1315 1761.3270 1752.6683 96.9692 -212716.5555 18640.3747 0.0000 0.0000 34517.7185 -155368.3662 299.3556 -189886.0848 -155270.7711 298.7156 178.2218 213.8718 561402.2220 -0.0343 -0.0626 PRESSURE: 4192000 209.155 64.0445 -22.4874 64.0456 265.06 -96.3432 -22.4872 -96.3451 164.711 GPRESSURE: 4192000 287.612 21.0459 -116.74 38.9098 247.942 -42.18 -9.33196 -100.93 202.647 PRESSAVG: 4192000 4.92361 -16.9343 -14.6798 -16.9343 15.1342 -23.4779 -14.6798 -23.478 -22.8262 GPRESSAVG: 4192000 4.9159 -17.3775 -14.4783 -16.4552 15.3674 -23.7592 -15.4027 -24.0713 -23.0949 TIMING: 4192000 CPU: 11457.8, 0.00256467/step Wall: 11457.8, 0.00256467/step, 0.575627 hours remaining, 209.332031 MB of memory in use. ENERGY: 4192000 586.1552 1800.2471 1742.6727 106.6805 -212727.9627 18502.9393 0.0000 0.0000 34358.9270 -155630.3410 297.9784 -189989.2679 -155547.0504 298.8145 212.9755 246.0668 560281.1055 -0.9228 -0.9372 LDB: ============= START OF LOAD BALANCING ============== 11461.8 LDB: ============== END OF LOAD BALANCING =============== 11461.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11461.8 LDB: ============= START OF LOAD BALANCING ============== 11462.1 LDB: Largest compute 5843 load 0.021840 is 18.3% of average load 0.119085 LDB: Average compute 0.001328 is 1.1% of average load 0.119085 LDB: TIME 11462.1 LOAD: AVG 0.119085 MAX 0.159838 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 11462.1 LOAD: AVG 0.119085 MAX 0.159838 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.395 MB LDB: TIME 11462.1 LOAD: AVG 0.119085 MAX 0.159838 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11462.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11462.1 PRESSURE: 4193000 79.4367 -106.629 -116.449 -106.631 -2.99329 38.5279 -116.449 38.5268 274.423 GPRESSURE: 4193000 79.2583 -121.111 -166.732 -109.727 56.3854 57.3036 -74.6326 84.9547 316.877 PRESSAVG: 4193000 -12.0141 7.89054 -7.94052 7.89055 -24.2467 19.4408 -7.94049 19.4408 49.8843 GPRESSAVG: 4193000 -11.9811 8.07653 -8.26952 7.81557 -24.2074 19.4566 -7.42357 19.8405 50.0103 TIMING: 4193000 CPU: 11460.4, 0.00258146/step Wall: 11460.4, 0.00258146/step, 0.578678 hours remaining, 207.960938 MB of memory in use. ENERGY: 4193000 632.6792 1770.6906 1723.1886 114.6225 -212474.1392 18349.3281 0.0000 0.0000 34311.3645 -155572.2658 297.5659 -189883.6302 -155490.1296 298.3046 116.9555 150.8403 560749.4324 4.5412 4.6073 PRESSURE: 4194000 -89.8511 4.34399 -30.3465 4.34523 -255.393 -1.67122 -30.3458 -1.67112 -79.4462 GPRESSURE: 4194000 -44.3034 26.5922 -50.9844 4.5572 -263.358 -34.341 -42.1365 30.9832 -24.3883 PRESSAVG: 4194000 -7.61144 -25.0993 2.75589 -25.0993 -13.7396 -14.6307 2.75589 -14.6306 7.84574 GPRESSAVG: 4194000 -7.75835 -24.5559 3.12152 -25.5284 -13.4823 -14.6738 2.37827 -14.728 7.88783 TIMING: 4194000 CPU: 11463, 0.00257562/step Wall: 11463, 0.00257562/step, 0.576652 hours remaining, 208.164062 MB of memory in use. ENERGY: 4194000 574.1295 1769.5016 1750.5265 117.9177 -211846.0273 17924.8149 0.0000 0.0000 34376.8795 -155332.2575 298.1341 -189709.1371 -155243.9139 298.4242 -141.5635 -110.6831 562028.0666 -4.5018 -4.4509 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: 4195000 123.749 31.0765 9.74013 31.077 -15.1363 -99.9417 9.73896 -99.9418 -80.8341 GPRESSURE: 4195000 179.956 95.3147 -24.473 1.07441 -17.2582 -107.17 19.2511 -168.279 -30.7472 PRESSAVG: 4195000 12.6866 24.5189 10.8532 24.5189 18.3522 -3.90748 10.8532 -3.90749 -26.8399 GPRESSAVG: 4195000 12.6848 23.7554 10.6341 25.1781 18.1585 -4.22024 11.158 -3.74573 -26.6467 TIMING: 4195000 CPU: 11465.6, 0.00258518/step Wall: 11465.6, 0.00258518/step, 0.578076 hours remaining, 208.164062 MB of memory in use. ENERGY: 4195000 592.0504 1793.4609 1727.5863 98.5698 -212532.3210 18311.9904 0.0000 0.0000 34602.9693 -155405.6939 300.0949 -190008.6632 -155317.2309 299.3917 9.2594 43.9835 562714.9942 1.3997 1.3989 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4195000 PRESSURE: 4196000 22.0315 -207.773 -94.2377 -207.773 -38.2031 3.59043 -94.2386 3.58862 49.8883 GPRESSURE: 4196000 64.1421 -131.868 -141.18 -238.196 8.53115 -59.2051 -33.1723 -20.5294 63.5799 PRESSAVG: 4196000 18.7142 13.6904 8.75367 13.6904 0.00107884 0.438779 8.75366 0.438782 -12.8001 GPRESSAVG: 4196000 18.4363 14.5034 8.86161 13.2133 0.0172183 1.03864 8.25064 0.371203 -13.0071 TIMING: 4196000 CPU: 11468.1, 0.00255649/step Wall: 11468.1, 0.00255649/step, 0.57095 hours remaining, 208.164062 MB of memory in use. ENERGY: 4196000 594.8751 1760.4119 1726.1077 98.8129 -212338.2338 18296.8869 0.0000 0.0000 34502.3987 -155358.7406 299.2227 -189861.1393 -155271.9652 299.6409 11.2389 45.4177 560817.0152 1.9717 1.8154 LDB: ============= START OF LOAD BALANCING ============== 11472.1 LDB: ============== END OF LOAD BALANCING =============== 11472.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11472.1 LDB: ============= START OF LOAD BALANCING ============== 11472.4 LDB: Largest compute 5843 load 0.021858 is 18.3% of average load 0.119132 LDB: Average compute 0.001330 is 1.1% of average load 0.119132 LDB: TIME 11472.4 LOAD: AVG 0.119132 MAX 0.158029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.762 MB LDB: TIME 11472.4 LOAD: AVG 0.119132 MAX 0.158029 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.969 MB LDB: TIME 11472.4 LOAD: AVG 0.119132 MAX 0.158029 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.969 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11472.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11472.4 PRESSURE: 4197000 -142.614 56.4202 52.095 56.4211 -110.488 -38.8068 52.0952 -38.8088 -23.7294 GPRESSURE: 4197000 -58.3086 13.8685 72.332 106.237 -119.663 -8.35863 -86.0946 -75.3916 -1.0051 PRESSAVG: 4197000 4.56039 7.2521 -1.19305 7.25212 20.3555 11.449 -1.19303 11.449 -17.2253 GPRESSAVG: 4197000 4.60701 6.88456 -1.91887 7.4165 20.3568 11.3587 -0.788995 11.5805 -17.2795 TIMING: 4197000 CPU: 11470.7, 0.00258065/step Wall: 11470.7, 0.00258065/step, 0.575629 hours remaining, 208.425781 MB of memory in use. ENERGY: 4197000 597.0813 1810.4583 1751.4381 94.9286 -212160.2082 18087.0066 0.0000 0.0000 34694.6921 -155124.6031 300.8904 -189819.2952 -155027.0597 299.3282 -92.2769 -59.6589 561778.1852 2.5635 2.5614 PRESSURE: 4198000 -157.747 -249.644 -164.49 -249.644 85.0085 -187.624 -164.489 -187.624 -236.691 GPRESSURE: 4198000 -129.244 -237.798 -119.963 -185.136 60.4165 -226.363 -149.364 -156.557 -147.416 PRESSAVG: 4198000 -0.642062 -24.6509 -7.78391 -24.6509 10.5749 -38.7836 -7.7839 -38.7836 -9.73993 GPRESSAVG: 4198000 -0.431788 -24.7766 -7.63582 -24.6988 10.4495 -38.7271 -7.68623 -39.1471 -9.78238 TIMING: 4198000 CPU: 11473.3, 0.00256867/step Wall: 11473.3, 0.00256867/step, 0.572243 hours remaining, 208.425781 MB of memory in use. ENERGY: 4198000 601.0485 1809.3528 1719.1043 99.2253 -211813.6873 17961.8661 0.0000 0.0000 34545.8814 -155077.2089 299.5998 -189623.0904 -154978.8525 300.0506 -103.1434 -72.0811 562300.7550 0.0643 0.0785 PRESSURE: 4199000 -117.022 -82.7208 46.3469 -82.7203 -80.228 -78.1562 46.3474 -78.1566 -162.087 GPRESSURE: 4199000 -130.159 -13.467 3.53592 -131.814 -39.1149 -5.56597 97.3732 -107.794 -85.2825 PRESSAVG: 4199000 -23.0314 3.25633 -12.0491 3.25636 17.9047 -6.81127 -12.0491 -6.81128 12.0539 GPRESSAVG: 4199000 -23.1168 3.38729 -11.9397 3.37016 17.8254 -6.963 -11.7993 -6.28299 12.5142 TIMING: 4199000 CPU: 11475.8, 0.00256517/step Wall: 11475.8, 0.00256517/step, 0.570751 hours remaining, 208.425781 MB of memory in use. ENERGY: 4199000 623.6041 1754.9361 1722.7405 97.7445 -211681.9076 17977.6925 0.0000 0.0000 34474.7696 -155030.4203 298.9831 -189505.1899 -154929.2903 300.6344 -119.7789 -84.8522 563929.5976 2.3090 2.4076 PRESSURE: 4200000 -232.875 104.67 13.7587 104.671 -244.015 22.9218 13.7592 22.9219 57.7917 GPRESSURE: 4200000 -211.047 140.251 -12.1375 127.159 -226.715 57.3865 6.93547 -6.17726 117.996 PRESSAVG: 4200000 -9.24479 -17.2451 -13.6533 -17.245 -12.7085 -6.98355 -13.6533 -6.98354 29.065 GPRESSAVG: 4200000 -9.57867 -16.995 -14.1845 -17.2253 -12.4975 -6.67772 -13.5725 -7.14897 29.1187 TIMING: 4200000 CPU: 11478.4, 0.00255989/step Wall: 11478.4, 0.00255989/step, 0.568863 hours remaining, 208.425781 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: 4200000 612.7995 1810.5226 1732.3127 99.0537 -212037.2477 18122.4167 0.0000 0.0000 34778.2701 -154881.8722 301.6152 -189660.1424 -154794.3668 300.2531 -139.6992 -106.5888 561776.1019 2.3706 2.3475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4200000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4200000 WRITING COORDINATES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4200000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11482.4 LDB: ============== END OF LOAD BALANCING =============== 11482.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11482.4 LDB: ============= START OF LOAD BALANCING ============== 11482.7 LDB: Largest compute 5843 load 0.021351 is 17.9% of average load 0.119113 LDB: Average compute 0.001336 is 1.1% of average load 0.119113 LDB: TIME 11482.7 LOAD: AVG 0.119113 MAX 0.159249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.418 MB LDB: TIME 11482.7 LOAD: AVG 0.119113 MAX 0.159249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: TIME 11482.7 LOAD: AVG 0.119113 MAX 0.159249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.621 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11482.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11482.7 PRESSURE: 4201000 117.426 91.269 -27.2149 91.2682 214.325 -44.2303 -27.2165 -44.2306 -162.206 GPRESSURE: 4201000 177.701 26.0794 51.5879 117.857 203.866 -6.37671 -114.145 -48.5274 -115.84 PRESSAVG: 4201000 -36.8314 -10.8559 0.497082 -10.8559 45.8411 13.5224 0.497101 13.5224 -6.07422 GPRESSAVG: 4201000 -36.8516 -11.2733 1.04867 -10.9889 46.0646 13.5732 0.300804 13.0881 -6.51182 TIMING: 4201000 CPU: 11481, 0.00259063/step Wall: 11481, 0.00259063/step, 0.574976 hours remaining, 209.703125 MB of memory in use. ENERGY: 4201000 582.3730 1762.4617 1729.8818 110.2525 -212097.5161 18301.9183 0.0000 0.0000 34718.3431 -154892.2857 301.0955 -189610.6288 -154794.3120 300.2712 56.5149 88.5758 563141.3350 0.9785 0.9004 PRESSURE: 4202000 78.6682 6.61334 93.7342 6.61306 39.6888 -3.73169 93.733 -3.73039 -51.5613 GPRESSURE: 4202000 123.428 -40.5134 174.016 22.6364 66.8364 44.2169 30.2122 -50.6501 -31.8796 PRESSAVG: 4202000 11.7277 -23.379 -1.51261 -23.379 8.92235 8.81228 -1.51261 8.81226 -21.7978 GPRESSAVG: 4202000 11.9958 -23.0375 -1.45183 -23.4082 8.60471 8.6943 -1.52827 8.98227 -21.6365 TIMING: 4202000 CPU: 11483.5, 0.00255486/step Wall: 11483.5, 0.00255486/step, 0.566328 hours remaining, 209.906250 MB of memory in use. ENERGY: 4202000 615.5463 1745.2894 1729.9204 99.7339 -212097.4931 18100.3701 0.0000 0.0000 34515.4194 -155291.2135 299.3356 -189806.6328 -155201.8353 300.2282 22.2653 52.7951 562104.1032 -0.3826 -0.3453 PRESSURE: 4203000 -132.291 -101.063 84.6396 -101.063 -41.9444 -115.688 84.6395 -115.688 -74.1329 GPRESSURE: 4203000 -48.062 -75.6019 91.9006 -121.298 -16.2781 -176.411 110.234 -105.05 -77.2986 PRESSAVG: 4203000 -18.1869 0.0916679 -13.7881 0.0916673 11.8716 -13.4443 -13.7881 -13.4444 2.60603 GPRESSAVG: 4203000 -18.2471 0.322405 -13.9463 -0.232462 12.1054 -13.755 -13.6524 -13.3784 2.42424 TIMING: 4203000 CPU: 11486.1, 0.0025698/step Wall: 11486.1, 0.0025698/step, 0.568925 hours remaining, 209.906250 MB of memory in use. ENERGY: 4203000 628.8124 1786.3236 1710.5323 110.5411 -212697.9974 18380.9268 0.0000 0.0000 34498.2217 -155582.6395 299.1865 -190080.8612 -155486.4513 299.2891 -82.7893 -47.2129 562412.3186 -1.2364 -1.2392 PRESSURE: 4204000 86.5151 -26.4549 -15.6307 -26.4543 201.864 -17.8911 -15.6321 -17.8903 211.479 GPRESSURE: 4204000 154.376 -35.6253 16.4591 3.00363 256.733 -49.5466 -73.8089 -47.04 210.789 PRESSAVG: 4204000 5.89099 11.852 6.6374 11.852 -2.93126 -8.76239 6.63739 -8.76243 -5.29353 GPRESSAVG: 4204000 5.55915 11.7522 6.63901 12.1136 -2.90924 -9.11235 6.69352 -8.62385 -4.92024 TIMING: 4204000 CPU: 11488.7, 0.00255567/step Wall: 11488.7, 0.00255567/step, 0.565088 hours remaining, 209.906250 MB of memory in use. ENERGY: 4204000 634.5460 1772.5760 1740.7239 100.0990 -212725.2319 18660.6042 0.0000 0.0000 34376.1591 -155440.5237 298.1279 -189816.6828 -155350.1785 298.7381 166.6195 207.2993 562221.0459 -0.7779 -0.7568 LDB: ============= START OF LOAD BALANCING ============== 11492.7 LDB: ============== END OF LOAD BALANCING =============== 11492.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11492.7 LDB: ============= START OF LOAD BALANCING ============== 11493 LDB: Largest compute 5843 load 0.022928 is 19.2% of average load 0.119124 LDB: Average compute 0.001336 is 1.1% of average load 0.119124 LDB: TIME 11493 LOAD: AVG 0.119124 MAX 0.159957 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.973 MB LDB: TIME 11493 LOAD: AVG 0.119124 MAX 0.159957 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.176 MB LDB: TIME 11493 LOAD: AVG 0.119124 MAX 0.159957 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.176 MB LDB: ============== END OF LOAD BALANCING =============== 11493 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11493 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4205000 WRITING COORDINATES TO RESTART FILE AT STEP 4205000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4205000 51.9854 -42.3525 14.9733 -42.352 -162.173 -76.7904 14.9734 -76.789 -232.483 GPRESSURE: 4205000 29.7937 -87.8588 23.4443 1.29975 -145.389 -161.007 54.801 -24.2669 -125.654 PRESSAVG: 4205000 -8.16387 -13.7914 7.63181 -13.7914 -18.4607 0.828325 7.63182 0.828342 27.8005 GPRESSAVG: 4205000 -8.0194 -14.1477 7.44876 -13.1563 -18.5477 0.780644 7.64545 0.682286 27.8829 TIMING: 4205000 CPU: 11491.4, 0.00274561/step Wall: 11491.4, 0.00274561/step, 0.606322 hours remaining, 208.621094 MB of memory in use. ENERGY: 4205000 584.1730 1780.0704 1722.2746 93.2965 -212541.6089 18258.6095 0.0000 0.0000 34193.7645 -155909.4204 296.5461 -190103.1849 -155813.6592 297.5539 -114.2237 -80.4164 562635.2847 0.3920 0.4386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4205000 WRITING VELOCITIES TO RESTART FILE AT STEP 4205000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4206000 -149.431 143.328 3.02181 143.329 -98.2958 86.1011 3.02088 86.1013 -16.6226 GPRESSURE: 4206000 -170.239 185.527 -36.2261 83.623 -41.8402 46.9958 14.6133 73.8436 36.1296 PRESSAVG: 4206000 47.3242 -7.18222 15.6014 -7.18222 -47.102 4.07378 15.6014 4.07377 11.6828 GPRESSAVG: 4206000 47.3059 -6.73109 15.8568 -8.01417 -46.932 4.46551 15.1941 3.95224 11.5242 TIMING: 4206000 CPU: 11494, 0.0025748/step Wall: 11494, 0.0025748/step, 0.567886 hours remaining, 208.621094 MB of memory in use. ENERGY: 4206000 604.4421 1872.3783 1724.7708 100.5024 -212188.0901 18101.4676 0.0000 0.0000 34329.6985 -155454.8305 297.7249 -189784.5289 -155361.2308 298.6314 -88.1166 -58.6500 560345.2715 3.9683 3.9660 PRESSURE: 4207000 -167.41 -13.7398 54.9127 -13.7411 -184.148 -131.587 54.9132 -131.588 -219.637 GPRESSURE: 4207000 -138.474 -32.6661 126.168 104.336 -123.865 -16.2738 4.79574 -192.774 -220.19 PRESSAVG: 4207000 -28.3954 29.6708 -5.03635 29.6708 -23.1072 -15.0721 -5.03635 -15.0721 42.2647 GPRESSAVG: 4207000 -28.3302 29.5931 -5.2573 29.6763 -23.2503 -15.1455 -4.85002 -14.9819 42.335 TIMING: 4207000 CPU: 11496.5, 0.00256511/step Wall: 11496.5, 0.00256511/step, 0.565037 hours remaining, 208.621094 MB of memory in use. ENERGY: 4207000 595.9338 1809.0918 1699.8773 94.4475 -212188.3518 17967.6453 0.0000 0.0000 34473.5703 -155547.7859 298.9727 -190021.3562 -155452.5290 298.9568 -190.3984 -160.8432 560525.4326 -3.0793 -3.0818 PRESSURE: 4208000 -77.7077 10.088 -59.9439 10.0878 -31.1334 212.058 -59.9449 212.058 -230.507 GPRESSURE: 4208000 20.8735 4.74678 -77.2327 0.422259 -24.4369 209.657 -66.9308 222.227 -247.324 PRESSAVG: 4208000 11.91 -19.3999 -5.47308 -19.3999 16.6378 -3.29354 -5.47304 -3.29353 -5.23639 GPRESSAVG: 4208000 11.9156 -19.2558 -5.39647 -19.2676 16.7162 -3.71174 -5.52855 -3.37157 -5.2036 TIMING: 4208000 CPU: 11499.1, 0.00256912/step Wall: 11499.1, 0.00256912/step, 0.565207 hours remaining, 208.621094 MB of memory in use. ENERGY: 4208000 621.0715 1761.5388 1722.8289 100.4561 -212425.4260 18229.6937 0.0000 0.0000 34457.2521 -155532.5849 298.8312 -189989.8371 -155432.6960 298.7855 -113.1159 -83.6292 563177.1647 7.7705 7.8094 LDB: ============= START OF LOAD BALANCING ============== 11503.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11503.1 LDB: =============== DONE WITH MIGRATION ================ 11503.1 LDB: ============= START OF LOAD BALANCING ============== 11503.4 LDB: Largest compute 5843 load 0.021976 is 18.4% of average load 0.119125 LDB: Average compute 0.001331 is 1.1% of average load 0.119125 LDB: TIME 11503.4 LOAD: AVG 0.119125 MAX 0.161276 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.246 MB LDB: TIME 11503.4 LOAD: AVG 0.119125 MAX 0.161276 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 11503.4 LOAD: AVG 0.119125 MAX 0.161276 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: ============== END OF LOAD BALANCING =============== 11503.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11503.4 PRESSURE: 4209000 5.17217 44.4135 188.149 44.4137 -260.501 85.793 188.149 85.7936 -46.8796 GPRESSURE: 4209000 31.7749 139.14 132.7 1.8247 -250.895 118.979 179.272 58.3587 15.1909 PRESSAVG: 4209000 -1.13595 -0.432234 23.7415 -0.43224 -27.75 13.7158 23.7415 13.7158 38.7273 GPRESSAVG: 4209000 -1.30203 -0.220426 23.4956 -0.644784 -27.6851 13.9162 23.7965 13.6928 38.863 TIMING: 4209000 CPU: 11501.7, 0.00258177/step Wall: 11501.7, 0.00258177/step, 0.567273 hours remaining, 207.652344 MB of memory in use. ENERGY: 4209000 624.6407 1720.9789 1728.8148 97.6841 -212314.1884 18209.1106 0.0000 0.0000 34447.1095 -155485.8498 298.7432 -189932.9593 -155386.1389 298.6745 -100.7360 -67.9763 562333.1012 3.2804 3.2919 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 264.189 160.776 114.458 160.776 280.985 -43.7267 114.458 -43.7263 175.151 GPRESSURE: 4210000 317.484 158.509 138.687 206.505 290.587 -23.5563 32.1913 -4.19764 206.631 PRESSAVG: 4210000 13.0621 30.1508 -4.092 30.1508 -60.2864 9.08004 -4.09201 9.08001 55.7813 GPRESSAVG: 4210000 13.1618 30.0945 -3.72661 30.225 -60.4183 9.12403 -4.17747 9.16173 55.8014 TIMING: 4210000 CPU: 11504.3, 0.00259403/step Wall: 11504.3, 0.00259403/step, 0.569245 hours remaining, 207.980469 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: 4210000 626.4735 1803.5015 1726.9597 99.2639 -212764.5317 18635.0024 0.0000 0.0000 34777.5949 -155095.7357 301.6093 -189873.3306 -155002.9819 299.8171 240.1081 271.5671 560230.4247 2.8523 2.8483 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4210000 PRESSURE: 4211000 76.4556 100.967 20.8264 100.967 20.8658 -124.696 20.8279 -124.695 71.0363 GPRESSURE: 4211000 91.9507 45.6335 76.9671 27.8567 26.5704 -93.3203 27.8152 -119.499 139.305 PRESSAVG: 4211000 17.0064 -21.3223 1.75322 -21.3223 0.423031 -13.6126 1.75326 -13.6126 -24.1568 GPRESSAVG: 4211000 16.5823 -21.6139 1.71499 -20.9349 0.665186 -13.419 1.84026 -13.7034 -24.1601 TIMING: 4211000 CPU: 11506.9, 0.00256989/step Wall: 11506.9, 0.00256989/step, 0.563234 hours remaining, 207.980469 MB of memory in use. ENERGY: 4211000 631.6698 1778.9752 1702.8597 108.2175 -212354.8107 18361.6913 0.0000 0.0000 34440.9097 -155330.4875 298.6894 -189771.3972 -155240.7563 299.6943 56.1192 85.9421 561638.0977 -2.2424 -2.3042 PRESSURE: 4212000 -150.963 -74.1126 -41.9194 -74.1118 134.332 22.3129 -41.9208 22.3143 156.696 GPRESSURE: 4212000 -60.5325 -86.651 -77.057 -89.1766 109.067 83.2866 39.2804 71.4382 198.434 PRESSAVG: 4212000 19.075 -15.7588 2.57567 -15.7589 24.42 7.27829 2.57566 7.27834 -38.6724 GPRESSAVG: 4212000 19.3112 -15.2574 2.57443 -16.1138 23.9309 7.2726 2.39293 6.83823 -38.5545 TIMING: 4212000 CPU: 11509.4, 0.00257947/step Wall: 11509.4, 0.00257947/step, 0.564617 hours remaining, 207.980469 MB of memory in use. ENERGY: 4212000 602.3088 1816.1392 1738.3049 113.0608 -212227.1750 18231.9071 0.0000 0.0000 34405.5633 -155319.8910 298.3829 -189725.4543 -155229.8037 299.5044 46.6885 82.3230 561111.2549 1.6075 1.5625 LDB: ============= START OF LOAD BALANCING ============== 11513.5 LDB: ============== END OF LOAD BALANCING =============== 11513.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11513.5 LDB: ============= START OF LOAD BALANCING ============== 11513.7 LDB: Largest compute 5843 load 0.022804 is 19.1% of average load 0.119155 LDB: Average compute 0.001336 is 1.1% of average load 0.119155 LDB: TIME 11513.7 LOAD: AVG 0.119155 MAX 0.161988 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.195 MB LDB: TIME 11513.7 LOAD: AVG 0.119155 MAX 0.161988 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: TIME 11513.7 LOAD: AVG 0.119155 MAX 0.161988 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: ============== END OF LOAD BALANCING =============== 11513.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11513.7 PRESSURE: 4213000 -70.6506 207.003 16.515 207.004 -60.0273 -28.6377 16.5142 -28.637 -82.6008 GPRESSURE: 4213000 -39.9476 159.261 32.8962 200.472 -20.7048 -41.8926 90.7134 43.4363 -61.8222 PRESSAVG: 4213000 0.458568 28.5874 1.35941 28.5874 22.3051 -17.4773 1.3594 -17.4773 -18.0624 GPRESSAVG: 4213000 0.39581 28.3381 1.31635 28.5302 22.5579 -17.6945 1.36191 -17.213 -18.1474 TIMING: 4213000 CPU: 11512, 0.00259101/step Wall: 11512, 0.00259101/step, 0.566424 hours remaining, 208.230469 MB of memory in use. ENERGY: 4213000 589.5766 1798.0790 1717.5389 101.3513 -212187.4481 18205.7726 0.0000 0.0000 34397.2645 -155377.8653 298.3109 -189775.1298 -155286.8582 298.9788 -71.0929 -40.8249 562343.9033 1.5671 1.6021 PRESSURE: 4214000 223.784 103.006 159.147 103.007 -149.326 -45.2794 159.147 -45.2806 -261.392 GPRESSURE: 4214000 281.046 70.4459 143.648 72.5661 -137.662 -69.7598 187.662 -44.6477 -224.201 PRESSAVG: 4214000 22.7998 39.0683 -1.602 39.0683 3.91382 -14.7157 -1.60195 -14.7157 -14.0443 GPRESSAVG: 4214000 22.7792 39.3553 -1.2761 39.4621 3.84166 -14.8476 -1.80853 -14.2802 -14.0682 TIMING: 4214000 CPU: 11514.6, 0.00257403/step Wall: 11514.6, 0.00257403/step, 0.561996 hours remaining, 208.230469 MB of memory in use. ENERGY: 4214000 589.2221 1791.2108 1740.2471 115.7069 -211824.9985 18059.4061 0.0000 0.0000 34686.5019 -154842.7037 300.8193 -189529.2056 -154752.7066 299.6325 -62.3113 -26.9390 562518.7653 4.2231 4.1842 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4215000 WRITING COORDINATES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4215000 238.134 147.398 -7.1762 147.398 157.427 11.6973 -7.17556 11.6977 -55.384 GPRESSURE: 4215000 258.672 42.5845 -50.4946 157.123 201.803 111.435 26.8375 4.83754 -27.486 PRESSAVG: 4215000 37.7556 9.92618 -20.7809 9.92617 -16.8269 -28.9305 -20.781 -28.9305 -9.80053 GPRESSAVG: 4215000 37.4563 9.8608 -21.047 9.82842 -16.6846 -28.6135 -20.4364 -29.4586 -9.76178 TIMING: 4215000 CPU: 11517.2, 0.00259132/step Wall: 11517.2, 0.00259132/step, 0.565052 hours remaining, 208.230469 MB of memory in use. ENERGY: 4215000 549.2817 1809.7479 1742.5954 100.0634 -212207.9734 18211.2654 0.0000 0.0000 34880.8353 -154914.1843 302.5047 -189795.0196 -154816.7437 301.0806 113.3924 144.3298 559182.6163 3.7094 3.6700 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4215000 PRESSURE: 4216000 -195.058 61.6177 17.0791 61.6183 -62.5404 105.862 17.078 105.861 -130.601 GPRESSURE: 4216000 -165.666 36.6023 104.358 58.9643 3.35761 42.668 16.5757 182.162 -108.361 PRESSAVG: 4216000 12.8582 -19.54 13.8808 -19.54 -8.44826 16.1776 13.8808 16.1775 -27.342 GPRESSAVG: 4216000 13.389 -19.7352 14.1215 -19.555 -8.74453 15.6197 13.4645 16.4942 -27.5639 TIMING: 4216000 CPU: 11519.8, 0.00257476/step Wall: 11519.8, 0.00257476/step, 0.560726 hours remaining, 208.230469 MB of memory in use. ENERGY: 4216000 612.5008 1807.7792 1739.7588 103.1826 -212071.9044 18022.6913 0.0000 0.0000 34764.6847 -155021.3069 301.4974 -189785.9917 -154925.8586 300.6081 -129.3996 -90.2231 561505.2667 -7.6440 -7.6398 LDB: ============= START OF LOAD BALANCING ============== 11523.8 LDB: ============== END OF LOAD BALANCING =============== 11523.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11523.8 LDB: ============= START OF LOAD BALANCING ============== 11524.1 LDB: Largest compute 5843 load 0.022258 is 18.7% of average load 0.119032 LDB: Average compute 0.001338 is 1.1% of average load 0.119032 LDB: TIME 11524.1 LOAD: AVG 0.119032 MAX 0.163726 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.562 MB LDB: TIME 11524.1 LOAD: AVG 0.119032 MAX 0.163726 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.766 MB LDB: TIME 11524.1 LOAD: AVG 0.119032 MAX 0.163726 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.766 MB LDB: ============== END OF LOAD BALANCING =============== 11524.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11524.1 PRESSURE: 4217000 -186.238 -15.0882 -118.046 -15.0889 180.455 29.3973 -118.046 29.3988 -108.32 GPRESSURE: 4217000 -129.962 -31.617 -90.7629 -6.64951 193.35 -89.8507 -71.8382 65.4521 -67.581 PRESSAVG: 4217000 -6.48628 -11.3406 -6.14682 -11.3406 10.8794 -5.22323 -6.1468 -5.22327 6.19742 GPRESSAVG: 4217000 -6.86734 -10.8995 -6.61985 -11.239 10.9042 -5.44026 -6.27519 -5.37061 6.49118 TIMING: 4217000 CPU: 11522.4, 0.0025893/step Wall: 11522.4, 0.0025893/step, 0.563173 hours remaining, 208.875000 MB of memory in use. ENERGY: 4217000 632.0894 1793.0799 1724.5805 94.7920 -212159.6036 18265.7533 0.0000 0.0000 34866.4880 -154782.8206 302.3803 -189649.3086 -154687.2208 300.7031 -38.0342 -1.3976 561747.8420 3.5302 3.5093 PRESSURE: 4218000 144.107 134.04 71.0827 134.041 -200.621 -142.364 71.0826 -142.366 47.5785 GPRESSURE: 4218000 179.62 152.974 61.6801 113.858 -177.228 -204.354 67.9016 -59.7464 80.2348 PRESSAVG: 4218000 26.6988 12.6802 -12.9546 12.6802 -33.6069 -23.903 -12.9546 -23.903 38.8111 GPRESSAVG: 4218000 26.835 12.6304 -12.6996 12.4018 -33.542 -23.671 -12.7371 -23.5806 38.6355 TIMING: 4218000 CPU: 11524.9, 0.00257343/step Wall: 11524.9, 0.00257343/step, 0.559006 hours remaining, 208.875000 MB of memory in use. ENERGY: 4218000 547.7647 1770.9250 1736.2441 101.8453 -211899.2265 18068.3684 0.0000 0.0000 34705.3980 -154968.6811 300.9832 -189674.0790 -154873.1172 300.7756 -2.9786 27.5421 560911.3615 10.6343 10.6428 PRESSURE: 4219000 -89.4265 -42.7435 -12.511 -42.7434 179.615 56.0122 -12.5108 56.0115 -104.824 GPRESSURE: 4219000 -69.7848 -34.6009 3.25331 -35.5642 205.927 25.4721 -65.2071 24.9833 -63.4515 PRESSAVG: 4219000 15.2148 -15.7107 1.35315 -15.7107 12.2648 -28.6403 1.35319 -28.6403 -16.3565 GPRESSAVG: 4219000 15.0285 -15.3527 0.926896 -15.8347 12.1277 -28.6518 1.06542 -28.927 -16.256 TIMING: 4219000 CPU: 11527.5, 0.00256225/step Wall: 11527.5, 0.00256225/step, 0.555865 hours remaining, 208.875000 MB of memory in use. ENERGY: 4219000 613.9388 1748.9590 1727.0275 114.1948 -212240.1264 18314.8920 0.0000 0.0000 34361.9196 -155359.1948 298.0044 -189721.1144 -155265.0579 300.1263 -4.8785 24.2301 561778.4620 3.7077 3.6334 PRESSURE: 4220000 1.43717 -132.479 -62.8285 -132.478 34.3127 19.8389 -62.8297 19.8392 87.5282 GPRESSURE: 4220000 82.646 -140.05 -70.7504 -102.271 59.2734 13.834 -57.1698 61.3286 84.8894 PRESSAVG: 4220000 -15.2326 -13.5463 -7.47552 -13.5463 19.6195 -4.23495 -7.47554 -4.235 -3.89394 GPRESSAVG: 4220000 -15.0655 -14.4131 -7.23217 -12.9288 19.6089 -4.51234 -7.16927 -4.82344 -4.02233 TIMING: 4220000 CPU: 11530.1, 0.00256341/step Wall: 11530.1, 0.00256341/step, 0.555406 hours remaining, 208.875000 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: 4220000 624.2826 1737.0122 1720.8514 102.8490 -212487.7001 18349.6043 0.0000 0.0000 34379.1845 -155573.9160 298.1541 -189953.1005 -155485.3486 299.4465 41.0927 75.6029 561260.7949 0.1643 0.1737 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 ============== 11534.5 LDB: ============== END OF LOAD BALANCING =============== 11534.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11534.5 LDB: ============= START OF LOAD BALANCING ============== 11534.8 LDB: Largest compute 5843 load 0.023435 is 19.7% of average load 0.119078 LDB: Average compute 0.001343 is 1.1% of average load 0.119078 LDB: TIME 11534.8 LOAD: AVG 0.119078 MAX 0.161415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.422 MB LDB: TIME 11534.8 LOAD: AVG 0.119078 MAX 0.161415 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: TIME 11534.8 LOAD: AVG 0.119078 MAX 0.161415 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.477 MB LDB: ============== END OF LOAD BALANCING =============== 11534.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11534.8 PRESSURE: 4221000 -18.9716 -23.0475 92.4825 -23.0483 -29.2979 54.1581 92.4827 54.1587 -28.5619 GPRESSURE: 4221000 14.4792 29.7741 86.0501 -152.92 41.0601 79.7065 100.033 51.5269 -32.4353 PRESSAVG: 4221000 15.9101 0.19116 -20.4961 0.191168 3.73635 4.23038 -20.496 4.23036 -9.49719 GPRESSAVG: 4221000 15.9288 1.41721 -20.3742 -0.406748 3.74498 4.33483 -20.2866 4.75138 -9.52327 TIMING: 4221000 CPU: 11533, 0.00298635/step Wall: 11533, 0.00298635/step, 0.646214 hours remaining, 210.019531 MB of memory in use. ENERGY: 4221000 588.5500 1802.8502 1738.5675 107.7244 -212148.6498 18166.4491 0.0000 0.0000 34539.3067 -155205.2018 299.5428 -189744.5085 -155116.0289 298.8789 -25.6105 7.7013 562318.0369 3.3831 3.3835 PRESSURE: 4222000 191.493 -53.183 34.0533 -53.1826 240.608 54.3015 34.0529 54.3017 -95.0144 GPRESSURE: 4222000 217.379 -16.5489 100.916 -134.188 276.971 50.5244 38.1666 132.167 -44.7423 PRESSAVG: 4222000 -11.8485 -2.33809 -6.17094 -2.33807 18.1449 23.3879 -6.17093 23.3879 -27.1763 GPRESSAVG: 4222000 -11.9189 -3.12604 -6.12974 -1.86935 18.1444 23.4754 -6.50585 23.4087 -27.2439 TIMING: 4222000 CPU: 11535.6, 0.0025586/step Wall: 11535.6, 0.0025586/step, 0.552943 hours remaining, 210.218750 MB of memory in use. ENERGY: 4222000 587.1082 1807.2859 1710.9846 110.3110 -212122.3964 18126.8617 0.0000 0.0000 34370.2197 -155409.6252 298.0764 -189779.8449 -155320.0262 298.9182 112.3623 149.8690 560502.7504 -6.9600 -7.0061 PRESSURE: 4223000 102.674 -45.768 -165.887 -45.7669 11.9616 -135.825 -165.887 -135.825 -28.7806 GPRESSURE: 4223000 129.331 -26.1101 -152.479 24.825 23.2789 -81.0605 -227.092 -102.35 40.4832 PRESSAVG: 4223000 -0.550426 -3.44672 6.41287 -3.44671 24.8282 21.4366 6.41288 21.4365 -9.27951 GPRESSAVG: 4223000 -0.70661 -2.59916 6.38683 -3.3148 24.9185 21.7112 6.86194 20.9134 -9.15065 TIMING: 4223000 CPU: 11538.2, 0.00257291/step Wall: 11538.2, 0.00257291/step, 0.555321 hours remaining, 210.218750 MB of memory in use. ENERGY: 4223000 604.9793 1797.7319 1734.4386 100.2789 -212122.7835 18246.7351 0.0000 0.0000 34329.1903 -155309.4293 297.7205 -189638.6197 -155222.9735 299.0838 28.6183 64.3642 561784.1489 4.9994 5.0204 PRESSURE: 4224000 108.68 160.8 74.1334 160.799 235.898 39.2553 74.1341 39.2564 144.262 GPRESSURE: 4224000 63.8995 135.911 117.44 236.317 338.513 -28.8478 -29.8409 14.2122 193.159 PRESSAVG: 4224000 1.79591 23.2994 -23.8609 23.2994 -13.7984 -10.9031 -23.8609 -10.9031 3.01661 GPRESSAVG: 4224000 2.15024 22.8733 -24.24 23.2784 -13.7546 -11.1291 -24.111 -10.5866 2.75565 TIMING: 4224000 CPU: 11540.7, 0.00256441/step Wall: 11540.7, 0.00256441/step, 0.552772 hours remaining, 210.218750 MB of memory in use. ENERGY: 4224000 627.4695 1869.2306 1757.8122 108.2101 -212556.8526 18484.2296 0.0000 0.0000 34530.5577 -155179.3429 299.4669 -189709.9006 -155089.2111 299.3406 162.9466 198.5238 561863.9206 -2.9953 -2.9496 LDB: ============= START OF LOAD BALANCING ============== 11544.8 LDB: ============== END OF LOAD BALANCING =============== 11544.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11544.8 LDB: ============= START OF LOAD BALANCING ============== 11545 LDB: Largest compute 5843 load 0.022657 is 19.0% of average load 0.119093 LDB: Average compute 0.001333 is 1.1% of average load 0.119093 LDB: TIME 11545 LOAD: AVG 0.119093 MAX 0.159293 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.961 MB LDB: TIME 11545 LOAD: AVG 0.119093 MAX 0.159293 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: TIME 11545 LOAD: AVG 0.119093 MAX 0.159293 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.965 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11545 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11545 PRESSURE: 4225000 40.7973 45.7484 -117.159 45.748 -56.0115 -71.9717 -117.159 -71.9715 77.7956 GPRESSURE: 4225000 55.045 -41.0499 -45.8032 75.4762 28.9093 -92.7702 -102.139 -2.47474 79.6713 PRESSAVG: 4225000 21.8388 5.21481 -4.97834 5.21482 -6.70971 6.25008 -4.97835 6.25012 -8.06668 GPRESSAVG: 4225000 21.4674 5.20106 -4.52601 5.30237 -6.33873 6.47404 -5.12895 5.89666 -7.90559 TIMING: 4225000 CPU: 11543.3, 0.00257403/step Wall: 11543.3, 0.00257403/step, 0.554131 hours remaining, 208.218750 MB of memory in use. ENERGY: 4225000 602.2265 1819.6488 1718.3227 104.5803 -211893.3040 18061.1561 0.0000 0.0000 34401.0927 -155186.2769 298.3441 -189587.3696 -155102.2169 299.5836 20.8604 54.5419 561963.6967 2.3541 2.4077 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 -57.2653 76.8114 -88.3525 76.8104 -167.767 -65.9576 -88.3519 -65.9566 -214.179 GPRESSURE: 4226000 -13.3261 96.6632 -105.114 -14.8261 -124.145 -78.7527 -67.1756 -43.3939 -202.258 PRESSAVG: 4226000 -18.8329 14.1695 6.05974 14.1695 20.3791 -7.68851 6.0597 -7.68848 2.95916 GPRESSAVG: 4226000 -18.5416 14.0057 6.10374 14.0506 20.1466 -8.05978 5.91198 -7.06668 3.10763 TIMING: 4226000 CPU: 11545.9, 0.00259117/step Wall: 11545.9, 0.00259117/step, 0.557101 hours remaining, 208.421875 MB of memory in use. ENERGY: 4226000 607.9315 1827.0071 1697.3583 104.9651 -212760.2825 18225.1164 0.0000 0.0000 34570.0142 -155727.8899 299.8091 -190297.9041 -155628.5160 299.1100 -146.4037 -113.2430 561819.6970 1.5018 1.5709 PRESSURE: 4227000 -32.5191 -10.2527 45.7188 -10.2521 125.768 55.5649 45.7179 55.5631 81.4352 GPRESSURE: 4227000 -1.38485 3.46275 87.3502 -75.967 171.042 81.0295 39.7025 -8.86542 98.4486 PRESSAVG: 4227000 21.2496 -11.1348 -1.26395 -11.1348 -5.03134 -4.09113 -1.26396 -4.0912 5.96883 GPRESSAVG: 4227000 20.9317 -10.9814 -1.61214 -10.837 -4.73494 -3.99925 -0.828904 -4.81414 6.1564 TIMING: 4227000 CPU: 11548.5, 0.002567/step Wall: 11548.5, 0.002567/step, 0.551193 hours remaining, 208.421875 MB of memory in use. ENERGY: 4227000 572.0058 1774.5434 1720.2087 106.6465 -212117.2254 18150.0410 0.0000 0.0000 34593.9941 -155199.7860 300.0171 -189793.7800 -155103.8750 299.2975 58.2281 89.3686 559954.4109 7.3957 7.4511 PRESSURE: 4228000 -40.696 -42.644 57.8228 -42.6422 48.8143 90.0159 57.8223 90.0168 114.125 GPRESSURE: 4228000 8.4824 -85.1367 61.622 11.1254 64.499 32.4498 108.132 143.717 140.064 PRESSAVG: 4228000 -31.6797 13.4465 -16.7585 13.4465 -0.936008 -10.3292 -16.7585 -10.3293 32.9399 GPRESSAVG: 4228000 -31.5205 12.9534 -16.6688 13.3403 -0.978068 -10.4949 -16.7135 -10.2444 32.9002 TIMING: 4228000 CPU: 11551, 0.00256417/step Wall: 11551, 0.00256417/step, 0.549873 hours remaining, 208.421875 MB of memory in use. ENERGY: 4228000 591.1271 1759.2015 1719.1464 109.4002 -212522.2407 18354.6568 0.0000 0.0000 34794.9325 -155193.7761 301.7597 -189988.7086 -155100.2196 300.0834 40.7479 71.0152 563276.8936 0.1081 0.1339 LDB: ============= START OF LOAD BALANCING ============== 11555.1 LDB: ============== END OF LOAD BALANCING =============== 11555.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11555.1 LDB: ============= START OF LOAD BALANCING ============== 11555.3 LDB: Largest compute 5843 load 0.022854 is 19.2% of average load 0.119159 LDB: Average compute 0.001333 is 1.1% of average load 0.119159 LDB: TIME 11555.3 LOAD: AVG 0.119159 MAX 0.162141 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.73 MB LDB: TIME 11555.3 LOAD: AVG 0.119159 MAX 0.162141 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 11555.3 LOAD: AVG 0.119159 MAX 0.162141 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11555.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11555.3 PRESSURE: 4229000 -25.2089 42.6052 12.4397 42.6057 110.74 79.3573 12.4409 79.3559 122.733 GPRESSURE: 4229000 -0.764797 -56.6643 -48.3566 -5.46946 174.093 45.6583 2.02671 133.236 127.233 PRESSAVG: 4229000 -11.6596 30.852 17.7337 30.852 5.77655 -1.62264 17.7337 -1.6227 5.09372 GPRESSAVG: 4229000 -11.63 30.8447 17.5867 30.5488 5.66744 -1.85164 17.5766 -1.20553 5.08665 TIMING: 4229000 CPU: 11553.6, 0.00257947/step Wall: 11553.6, 0.00257947/step, 0.552436 hours remaining, 210.136719 MB of memory in use. ENERGY: 4229000 583.5486 1803.1906 1730.6853 111.4668 -212719.8061 18336.6232 0.0000 0.0000 34811.3845 -155342.9071 301.9024 -190154.2916 -155242.0593 299.8441 69.4213 100.1871 559163.5024 -0.2631 -0.2920 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4230000 WRITING COORDINATES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4230000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4230000 -89.3082 -95.7187 50.4949 -95.7193 -275.639 -140.99 50.4946 -140.991 -175.18 GPRESSURE: 4230000 -64.2833 -37.6667 -58.4866 -124.13 -287.125 -92.9003 76.2806 -144.726 -87.5554 PRESSAVG: 4230000 18.0182 -4.25535 6.27885 -4.25536 12.077 -1.03228 6.27884 -1.0323 -20.8288 GPRESSAVG: 4230000 18.1429 -3.77777 6.29327 -4.58276 11.8534 -0.993508 5.96974 -1.22594 -20.9651 TIMING: 4230000 CPU: 11556.2, 0.00258068/step Wall: 11556.2, 0.00258068/step, 0.551979 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: 4230000 592.3197 1821.2093 1720.9850 100.6735 -211621.7641 17750.5117 0.0000 0.0000 34537.7842 -155098.2806 299.5296 -189636.0648 -155014.0659 299.7937 -180.0426 -146.3211 561961.4618 3.0888 3.0104 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4230000 PRESSURE: 4231000 -65.6537 163.629 38.8017 163.629 -406.622 -255.974 38.8006 -255.973 9.58477 GPRESSURE: 4231000 -80.0419 217.207 13.7443 158.667 -345.549 -248.804 82.0254 -171.969 66.907 PRESSAVG: 4231000 7.29309 27.4726 5.94538 27.4726 -31.5993 -22.5636 5.94535 -22.5636 29.1777 GPRESSAVG: 4231000 7.11643 27.6893 6.02054 27.8281 -31.4577 -22.2938 6.193 -22.8129 29.2225 TIMING: 4231000 CPU: 11558.8, 0.00255886/step Wall: 11558.8, 0.00255886/step, 0.546601 hours remaining, 210.207031 MB of memory in use. ENERGY: 4231000 598.8553 1811.3362 1721.9859 94.2113 -212398.5021 18159.0671 0.0000 0.0000 34510.0856 -155502.9607 299.2894 -190013.0463 -155406.8119 299.4461 -154.2303 -119.5612 561915.0041 1.6238 1.6271 PRESSURE: 4232000 -9.31771 8.83147 -138.808 8.83165 -84.4614 2.43222 -138.809 2.43164 147.547 GPRESSURE: 4232000 73.8414 101.179 -168.257 -27.4085 -64.0202 40.5077 -176.47 -11.769 146.036 PRESSAVG: 4232000 -10.8973 -0.0016022 2.7849 -0.00158239 -8.65316 -4.89343 2.78493 -4.89342 26.5707 GPRESSAVG: 4232000 -10.7548 -0.0742971 2.93915 -0.0670058 -8.94884 -4.97246 2.49291 -5.00095 26.6339 TIMING: 4232000 CPU: 11561.3, 0.00255828/step Wall: 11561.3, 0.00255828/step, 0.545767 hours remaining, 210.207031 MB of memory in use. ENERGY: 4232000 612.2889 1782.8779 1718.2942 105.8271 -212590.6133 18456.1786 0.0000 0.0000 34602.6275 -155312.5192 300.0919 -189915.1466 -155214.6716 298.9646 17.9225 51.9523 562112.3923 2.3401 2.3101 LDB: ============= START OF LOAD BALANCING ============== 11565.3 LDB: ============== END OF LOAD BALANCING =============== 11565.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11565.3 LDB: ============= START OF LOAD BALANCING ============== 11565.6 LDB: Largest compute 5843 load 0.021904 is 18.4% of average load 0.119069 LDB: Average compute 0.001335 is 1.1% of average load 0.119069 LDB: TIME 11565.6 LOAD: AVG 0.119069 MAX 0.16044 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.305 MB LDB: TIME 11565.6 LOAD: AVG 0.119069 MAX 0.16044 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.508 MB LDB: TIME 11565.6 LOAD: AVG 0.119069 MAX 0.16044 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11565.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11565.6 PRESSURE: 4233000 -102.851 -48.7871 14.2815 -48.787 80.2515 -31.7163 14.2819 -31.7164 -242.705 GPRESSURE: 4233000 -38.1336 -77.6238 -75.3966 -102.281 76.2905 -88.7187 54.6705 -11.072 -209.1 PRESSAVG: 4233000 -46.8481 -20.5433 -16.2677 -20.5433 50.4012 13.765 -16.2676 13.765 3.82745 GPRESSAVG: 4233000 -46.9853 -20.718 -16.8313 -20.6357 50.2853 13.8787 -15.8364 13.9781 3.90575 TIMING: 4233000 CPU: 11563.9, 0.00256679/step Wall: 11563.9, 0.00256679/step, 0.546868 hours remaining, 208.425781 MB of memory in use. ENERGY: 4233000 604.3963 1796.5740 1714.7900 112.6642 -212202.6397 18118.9196 0.0000 0.0000 34518.6396 -155336.6561 299.3635 -189855.2957 -155240.1890 299.9367 -88.4349 -56.9809 561919.4615 2.4602 2.4019 PRESSURE: 4234000 232.336 -75.4445 129.949 -75.4436 44.6226 -29.7148 129.948 -29.7141 17.9857 GPRESSURE: 4234000 254.296 -69.7854 141.362 -113.867 115.562 -72.6827 140.955 45.3209 10.4024 PRESSAVG: 4234000 -15.9952 -8.09738 -4.75683 -8.09742 -18.3479 -0.755917 -4.7568 -0.7559 3.44075 GPRESSAVG: 4234000 -16.0735 -7.88076 -4.14496 -8.22011 -18.1499 -0.775261 -4.87254 -0.497943 3.37219 TIMING: 4234000 CPU: 11566.4, 0.00256257/step Wall: 11566.4, 0.00256257/step, 0.545257 hours remaining, 208.628906 MB of memory in use. ENERGY: 4234000 603.1763 1805.9053 1736.6484 95.0920 -212492.2221 18306.7937 0.0000 0.0000 34378.5622 -155566.0441 298.1487 -189944.6064 -155476.8282 298.9337 98.3147 126.7534 560703.4881 -10.3008 -10.2838 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4235000 WRITING COORDINATES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4235000 -17.9439 -73.1389 101.13 -73.1376 -257.714 -92.8669 101.13 -92.8688 -77.4864 GPRESSURE: 4235000 33.5692 -46.9696 210.782 -13.0976 -182.756 -51.0359 -2.02284 -162.564 -94.8908 PRESSAVG: 4235000 25.97 -6.54997 9.26983 -6.55002 -5.49695 23.6815 9.26984 23.6815 -11.0559 GPRESSAVG: 4235000 25.9213 -6.67255 9.12825 -6.1357 -5.5894 24.157 8.96725 23.1998 -11.1304 TIMING: 4235000 CPU: 11569.1, 0.00265043/step Wall: 11569.1, 0.00265043/step, 0.563215 hours remaining, 208.628906 MB of memory in use. ENERGY: 4235000 579.4084 1811.7591 1719.2463 98.7226 -212228.3114 18302.2075 0.0000 0.0000 34474.1962 -155242.7713 298.9781 -189716.9675 -155152.2270 298.7664 -117.7148 -81.3594 563589.4825 3.1391 3.0672 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4235000 PRESSURE: 4236000 -47.4284 166.33 184.969 166.331 247.522 10.5647 184.969 10.564 -296.16 GPRESSURE: 4236000 6.00676 159.827 125.771 185.288 245.704 13.8416 180.471 37.663 -248.287 PRESSAVG: 4236000 -11.2148 -13.1127 14.2618 -13.1127 24.8713 -37.7131 14.2619 -37.713 -18.5384 GPRESSAVG: 4236000 -11.4145 -12.7089 14.5168 -13.45 24.924 -37.8406 14.3498 -37.2532 -18.3318 TIMING: 4236000 CPU: 11571.7, 0.00256421/step Wall: 11571.7, 0.00256421/step, 0.544182 hours remaining, 208.628906 MB of memory in use. ENERGY: 4236000 560.2825 1866.3904 1709.9802 105.5544 -212463.2094 18239.5342 0.0000 0.0000 34763.3443 -155218.1235 301.4857 -189981.4678 -155124.3839 299.2539 -32.0222 1.1412 562106.0179 -1.6273 -1.6074 LDB: ============= START OF LOAD BALANCING ============== 11575.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11575.7 LDB: =============== DONE WITH MIGRATION ================ 11575.7 LDB: ============= START OF LOAD BALANCING ============== 11576 LDB: Largest compute 5843 load 0.021359 is 17.9% of average load 0.119133 LDB: Average compute 0.001332 is 1.1% of average load 0.119133 LDB: TIME 11576 LOAD: AVG 0.119133 MAX 0.164145 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.391 MB LDB: TIME 11576 LOAD: AVG 0.119133 MAX 0.164145 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: TIME 11576 LOAD: AVG 0.119133 MAX 0.164145 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: ============== END OF LOAD BALANCING =============== 11576 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11576 PRESSURE: 4237000 -202.384 132.223 -71.914 132.222 -46.477 9.65455 -71.9152 9.65442 -10.257 GPRESSURE: 4237000 -100.468 124.369 -7.38188 127.537 -70.3824 67.2845 -96.0985 -54.9439 13.2065 PRESSAVG: 4237000 -3.9555 19.1631 -18.6748 19.163 -2.0818 30.5926 -18.6748 30.5925 12.2973 GPRESSAVG: 4237000 -3.38697 18.8118 -19.0784 19.3554 -2.25237 30.9129 -18.8394 30.2462 12.0252 TIMING: 4237000 CPU: 11574.2, 0.00258363/step Wall: 11574.2, 0.00258363/step, 0.547586 hours remaining, 209.000000 MB of memory in use. ENERGY: 4237000 601.7992 1791.3740 1731.5727 109.3786 -212047.7442 17978.4848 0.0000 0.0000 34459.2663 -155375.8686 298.8486 -189835.1349 -155285.9989 299.5882 -86.3726 -52.5479 562295.5086 2.0867 2.1286 PRESSURE: 4238000 -93.3142 -130.165 190.878 -130.164 9.93532 -69.1087 190.878 -69.1095 -85.3683 GPRESSURE: 4238000 -105.605 -146.006 187.367 -37.2777 36.2923 -70.7471 171.822 -3.41681 -20.9871 PRESSAVG: 4238000 3.97198 40.0536 15.2398 40.0537 17.7537 -8.99204 15.2398 -8.99205 -32.8971 GPRESSAVG: 4238000 3.47271 40.175 15.4634 39.9821 18.0419 -9.21564 15.7594 -8.62997 -32.6051 TIMING: 4238000 CPU: 11576.8, 0.00255868/step Wall: 11576.8, 0.00255868/step, 0.541586 hours remaining, 209.000000 MB of memory in use. ENERGY: 4238000 587.3943 1770.8162 1743.3084 101.1771 -212421.0343 18085.3565 0.0000 0.0000 34351.4124 -155781.5695 297.9133 -190132.9819 -155695.6532 298.4261 -56.2491 -30.0999 560103.4065 -3.7238 -3.6968 PRESSURE: 4239000 -28.0082 37.4314 110.461 37.4314 -144.697 -266.795 110.461 -266.794 27.9309 GPRESSURE: 4239000 45.1943 39.0661 42.1896 23.3069 -104.851 -237.222 186.666 -255.411 15.7979 PRESSAVG: 4239000 -23.3021 -25.0421 22.9198 -25.0422 25.3337 -37.0296 22.9198 -37.0297 -14.531 GPRESSAVG: 4239000 -23.202 -25.0143 23.1928 -25.0177 24.9721 -36.7308 22.6478 -37.5276 -14.3358 TIMING: 4239000 CPU: 11579.4, 0.00255925/step Wall: 11579.4, 0.00255925/step, 0.540998 hours remaining, 209.000000 MB of memory in use. ENERGY: 4239000 597.5873 1794.6497 1721.2857 113.2244 -212451.2088 18203.8033 0.0000 0.0000 34658.0563 -155362.6021 300.5726 -190020.6583 -155280.0637 297.7226 -48.2582 -14.6197 561630.2700 -4.1665 -4.1886 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 PRESSURE: 4240000 20.9486 -160.681 10.0735 -160.681 -331.587 -6.45517 10.0731 -6.45683 11.2095 GPRESSURE: 4240000 53.7187 -148.774 98.4736 -133.871 -308.899 -84.5784 -17.763 -8.79029 40.9331 PRESSAVG: 4240000 5.95092 -27.9974 -6.7476 -27.9974 -18.3972 -19.2578 -6.74762 -19.2578 20.5069 GPRESSAVG: 4240000 6.29076 -27.7071 -6.24716 -28.7608 -18.173 -19.7703 -6.48418 -19.2643 20.1099 TIMING: 4240000 CPU: 11582.2, 0.00279077/step Wall: 11582.2, 0.00279077/step, 0.589163 hours remaining, 209.000000 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: 4240000 606.9810 1826.7515 1720.8274 113.9344 -211940.1934 17952.7751 0.0000 0.0000 34447.7126 -155271.2114 298.7484 -189718.9239 -155187.0215 298.8753 -99.8097 -71.4158 561980.5028 2.6869 2.7426 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4240000 LDB: ============= START OF LOAD BALANCING ============== 11586.2 LDB: ============== END OF LOAD BALANCING =============== 11586.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11586.2 LDB: ============= START OF LOAD BALANCING ============== 11586.4 LDB: Largest compute 5843 load 0.022733 is 19.1% of average load 0.119073 LDB: Average compute 0.001338 is 1.1% of average load 0.119073 LDB: TIME 11586.4 LOAD: AVG 0.119073 MAX 0.162693 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 11586.4 LOAD: AVG 0.119073 MAX 0.162693 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: TIME 11586.4 LOAD: AVG 0.119073 MAX 0.162693 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.824 MB LDB: ============== END OF LOAD BALANCING =============== 11586.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11586.5 PRESSURE: 4241000 41.0502 44.6977 -53.2018 44.6984 101.507 41.7459 -53.2011 41.7475 -81.0143 GPRESSURE: 4241000 42.0676 94.2861 -8.58473 39.6557 150.736 119.691 -120.147 -16.2951 -44.2613 PRESSAVG: 4241000 -0.109493 -24.1372 25.2207 -24.1371 -7.40699 7.34041 25.2207 7.34036 11.1356 GPRESSAVG: 4241000 -0.0153838 -24.7441 25.4005 -23.4498 -7.52003 7.56363 24.6504 7.43982 11.2326 TIMING: 4241000 CPU: 11584.7, 0.00258143/step Wall: 11584.7, 0.00258143/step, 0.544252 hours remaining, 209.906250 MB of memory in use. ENERGY: 4241000 576.4412 1762.5456 1749.8082 97.0607 -212085.5726 18111.0054 0.0000 0.0000 34499.2002 -155289.5113 299.1950 -189788.7115 -155203.8018 299.9853 20.5144 49.5142 561779.9852 1.2064 1.2324 PRESSURE: 4242000 -159.273 -83.9867 -62.1444 -83.9863 118.27 -33.9163 -62.1452 -33.9152 -73.4541 GPRESSURE: 4242000 -119.418 -18.7473 -25.2178 -75.8889 151.599 -25.563 -106.327 -37.1795 -45.6259 PRESSAVG: 4242000 31.5288 0.844871 3.58435 0.84491 -33.0004 -1.42035 3.58434 -1.42037 1.56458 GPRESSAVG: 4242000 31.7617 1.3573 2.88543 0.877695 -32.9923 -1.62137 3.95256 -1.53177 1.30283 TIMING: 4242000 CPU: 11587.3, 0.00256797/step Wall: 11587.3, 0.00256797/step, 0.540701 hours remaining, 209.976562 MB of memory in use. ENERGY: 4242000 609.8512 1742.6771 1728.2641 107.0853 -212366.2504 18206.2795 0.0000 0.0000 34531.1628 -155440.9305 299.4722 -189972.0933 -155346.1973 298.9379 -38.1526 -4.4814 559358.9733 0.0310 0.0241 PRESSURE: 4243000 -38.6205 -50.0557 60.7559 -50.056 0.378347 -15.879 60.7565 -15.8797 146.213 GPRESSURE: 4243000 12.7303 -139.498 18.164 -12.4988 11.3484 -13.9075 -1.39882 3.34448 191.551 PRESSAVG: 4243000 -10.1651 -12.7509 10.2299 -12.751 -4.31838 23.5006 10.2299 23.5006 18.7072 GPRESSAVG: 4243000 -10.7073 -13.7304 10.2431 -12.1839 -4.39707 24.0051 10.1785 23.2429 19.1678 TIMING: 4243000 CPU: 11589.9, 0.00256994/step Wall: 11589.9, 0.00256994/step, 0.540402 hours remaining, 209.976562 MB of memory in use. ENERGY: 4243000 590.6637 1802.4611 1729.7629 108.6968 -212410.8647 18478.9765 0.0000 0.0000 34541.9077 -155158.3961 299.5653 -189700.3039 -155060.3781 299.3233 35.9903 71.8767 562609.5273 1.4079 1.3545 PRESSURE: 4244000 312.3 23.7295 49.3326 23.731 -161.605 -16.5559 49.3318 -16.5562 -217.608 GPRESSURE: 4244000 355.266 71.7842 73.5266 54.894 -183.78 79.101 60.7808 -5.12233 -140.272 PRESSAVG: 4244000 -16.9616 19.7871 -11.5374 19.787 -2.8025 -14.4135 -11.5374 -14.4135 6.89202 GPRESSAVG: 4244000 -16.5882 20.5584 -11.7385 18.9867 -2.85711 -14.3208 -11.5096 -14.3471 6.50612 TIMING: 4244000 CPU: 11592.5, 0.00257839/step Wall: 11592.5, 0.00257839/step, 0.541461 hours remaining, 209.976562 MB of memory in use. ENERGY: 4244000 608.1607 1803.6385 1731.6230 96.0430 -212473.8659 18373.6386 0.0000 0.0000 34638.2054 -155222.5566 300.4005 -189860.7621 -155121.2242 300.0730 -22.3044 10.4046 562944.0678 -4.2907 -4.3131 LDB: ============= START OF LOAD BALANCING ============== 11596.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11596.5 LDB: =============== DONE WITH MIGRATION ================ 11596.5 LDB: ============= START OF LOAD BALANCING ============== 11596.7 LDB: Largest compute 5843 load 0.021911 is 18.4% of average load 0.119165 LDB: Average compute 0.001335 is 1.1% of average load 0.119165 Info: useSync: 0 useProxySync: 0 LDB: TIME 11596.7 LOAD: AVG 0.119165 MAX 0.161422 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 11596.7 LOAD: AVG 0.119165 MAX 0.161422 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: TIME 11596.7 LOAD: AVG 0.119165 MAX 0.161422 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11596.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 11596.7 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 -198.03 -80.9627 31.491 -80.9629 -129.402 -74.2241 31.4906 -74.2241 -31.27 GPRESSURE: 4245000 -145.862 -51.1468 88.7498 -55.7383 -116.823 -86.1703 -4.64224 -61.719 10.2736 PRESSAVG: 4245000 2.62522 34.3162 -2.12987 34.3162 13.4839 8.5283 -2.12989 8.52834 -17.0714 GPRESSAVG: 4245000 2.68882 34.2889 -2.03784 34.3079 13.0831 8.31492 -2.14143 8.58428 -16.9577 TIMING: 4245000 CPU: 11595.1, 0.00260503/step Wall: 11595.1, 0.00260503/step, 0.546334 hours remaining, 208.691406 MB of memory in use. ENERGY: 4245000 626.4200 1747.3492 1715.3610 99.8455 -212066.9018 18111.8192 0.0000 0.0000 34466.6225 -155299.4843 298.9124 -189766.1068 -155203.1776 299.7007 -119.5670 -84.1369 562731.4033 -0.3208 -0.3953 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4245000 PRESSURE: 4246000 -332.269 -240.96 -49.4829 -240.96 -223.659 46.156 -49.4836 46.1552 -29.9629 GPRESSURE: 4246000 -308.617 -251.826 -42.0607 -190.791 -158.729 137.34 7.30699 3.54628 -11.2337 PRESSAVG: 4246000 8.98907 13.6556 32.7075 13.6556 -4.6542 14.6938 32.7075 14.6938 -2.0804 GPRESSAVG: 4246000 8.51897 13.6527 33.0977 13.8164 -4.40612 15.1849 32.3622 14.3413 -2.26436 TIMING: 4246000 CPU: 11597.7, 0.00262401/step Wall: 11597.7, 0.00262401/step, 0.549583 hours remaining, 208.691406 MB of memory in use. ENERGY: 4246000 611.3547 1821.0897 1711.3421 94.0051 -211893.1183 17910.7081 0.0000 0.0000 34793.6985 -154950.9201 301.7490 -189744.6186 -154855.9776 299.3002 -195.2969 -159.5264 563714.5489 0.7515 0.6162 PRESSURE: 4247000 -232.055 -58.8427 -34.1184 -58.8434 -142.672 107.206 -34.1193 107.206 35.7843 GPRESSURE: 4247000 -155.972 -31.7144 0.863453 -4.11019 -67.4182 182.125 -34.6038 117.092 -10.8166 PRESSAVG: 4247000 -18.8573 -13.1401 -6.88707 -13.1401 -14.8096 23.4926 -6.88709 23.4926 45.8132 GPRESSAVG: 4247000 -18.8138 -13.4777 -7.33409 -13.1164 -14.7167 23.4757 -6.55049 23.3479 45.6533 TIMING: 4247000 CPU: 11600.2, 0.00256868/step Wall: 11600.2, 0.00256868/step, 0.537282 hours remaining, 208.691406 MB of memory in use. ENERGY: 4247000 620.2536 1770.5408 1721.0076 94.9602 -212103.4448 18081.5452 0.0000 0.0000 34725.0954 -155090.0418 301.1540 -189815.1372 -154997.5502 299.9293 -112.9811 -78.0691 562494.8980 4.0488 4.0409 PRESSURE: 4248000 -155.305 86.4316 -154.629 86.4326 -124.264 15.0332 -154.629 15.0332 -68.29 GPRESSURE: 4248000 -127.744 126.523 -123.987 -12.3558 -128.802 21.0018 -209.914 -43.8113 27.5245 PRESSAVG: 4248000 16.9811 19.2668 -25.3803 19.2668 -49.8302 12.6252 -25.3804 12.6253 51.8891 GPRESSAVG: 4248000 17.0553 19.5486 -25.6767 19.0495 -49.7369 12.6135 -25.1958 12.604 51.8265 TIMING: 4248000 CPU: 11602.8, 0.0025669/step Wall: 11602.8, 0.0025669/step, 0.536196 hours remaining, 208.691406 MB of memory in use. ENERGY: 4248000 624.9429 1828.7470 1710.1301 99.5554 -212164.4998 18087.8297 0.0000 0.0000 34717.7411 -155095.5537 301.0903 -189813.2947 -155005.4148 299.7237 -115.9528 -76.3403 561213.9127 6.3467 6.3816 LDB: ============= START OF LOAD BALANCING ============== 11606.8 LDB: ============== END OF LOAD BALANCING =============== 11606.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11606.8 LDB: ============= START OF LOAD BALANCING ============== 11607.1 LDB: Largest compute 5843 load 0.023148 is 19.4% of average load 0.119136 LDB: Average compute 0.001334 is 1.1% of average load 0.119136 LDB: TIME 11607.1 LOAD: AVG 0.119136 MAX 0.161498 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.156 MB LDB: TIME 11607.1 LOAD: AVG 0.119136 MAX 0.161498 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.156 MB LDB: TIME 11607.1 LOAD: AVG 0.119136 MAX 0.161498 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11607.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11607.1 PRESSURE: 4249000 -100.026 -160.04 135.986 -160.04 173.185 -153.896 135.986 -153.895 -18.275 GPRESSURE: 4249000 -46.443 -96.7675 136.355 -155.417 162.405 -126.068 163.598 -180.013 38.7063 PRESSAVG: 4249000 11.3211 3.43465 -18.4643 3.43469 -19.0319 -2.36737 -18.4643 -2.36732 18.438 GPRESSAVG: 4249000 11.4219 3.33805 -18.1922 3.51627 -19.0622 -2.44179 -18.6475 -2.3027 18.5437 TIMING: 4249000 CPU: 11605.4, 0.00258237/step Wall: 11605.4, 0.00258237/step, 0.53871 hours remaining, 210.035156 MB of memory in use. ENERGY: 4249000 605.6870 1861.5748 1751.4563 112.5079 -212402.0325 18295.7692 0.0000 0.0000 34256.8571 -155518.1802 297.0932 -189775.0374 -155434.8240 298.7849 18.2948 51.5562 561418.4288 3.5757 3.6345 PRESSURE: 4250000 37.875 88.2248 -93.6951 88.2252 -9.96563 62.55 -93.6939 62.5517 -299.4 GPRESSURE: 4250000 67.9431 28.9621 -113.38 32.1147 7.86435 54.0495 -148.569 47.896 -253.252 PRESSAVG: 4250000 1.71536 -10.5885 23.9974 -10.5885 12.5899 22.6334 23.9975 22.6334 5.08881 GPRESSAVG: 4250000 1.38331 -10.4774 23.9955 -10.8587 12.7818 22.6751 23.8899 22.5016 5.00309 TIMING: 4250000 CPU: 11608, 0.00255758/step Wall: 11608, 0.00255758/step, 0.532829 hours remaining, 210.238281 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: 4250000 591.5983 1803.8630 1741.7927 107.6337 -212063.3368 18085.8164 0.0000 0.0000 34445.3259 -155287.3068 298.7277 -189732.6327 -155192.2722 298.9538 -90.4969 -59.1480 562256.2823 6.4647 6.3894 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 204.391 -63.5827 -14.3554 -63.5825 -23.2209 102.882 -14.3552 102.883 99.0667 GPRESSURE: 4251000 235.066 -87.5257 63.1533 -22.2148 11.2656 186.228 -24.6785 73.9689 134.325 PRESSAVG: 4251000 -32.9252 6.61657 -0.166119 6.61658 1.89446 -36.753 -0.16609 -36.753 20.5141 GPRESSAVG: 4251000 -33.0082 6.65588 0.0614059 6.51917 1.43623 -36.6507 0.166235 -36.659 20.8656 TIMING: 4251000 CPU: 11610.6, 0.00265156/step Wall: 11610.6, 0.00265156/step, 0.551671 hours remaining, 210.363281 MB of memory in use. ENERGY: 4251000 577.2537 1805.6229 1715.8971 108.7907 -212775.0307 18470.9710 0.0000 0.0000 34478.6387 -155617.8567 299.0166 -190096.4954 -155525.3601 298.9249 93.4124 126.8856 560551.8684 -3.5055 -3.5688 PRESSURE: 4252000 -244.125 44.1054 -112.959 44.1061 -221.644 -99.7871 -112.959 -99.7862 13.6002 GPRESSURE: 4252000 -219.928 142.294 -49.1634 -82.7597 -199.678 -61.7976 -161.838 -102.952 70.5322 PRESSAVG: 4252000 -18.6647 -14.0034 -15.4817 -14.0034 -7.01927 -16.2867 -15.4817 -16.2867 23.915 GPRESSAVG: 4252000 -18.7318 -14.087 -15.4125 -14.236 -6.92447 -16.522 -15.733 -16.1993 23.7226 TIMING: 4252000 CPU: 11613.2, 0.002573/step Wall: 11613.2, 0.002573/step, 0.534612 hours remaining, 210.363281 MB of memory in use. ENERGY: 4252000 576.5610 1700.5522 1728.0579 103.0741 -211854.1760 17981.4297 0.0000 0.0000 34204.1397 -155560.3615 296.6360 -189764.5012 -155458.3474 298.9333 -150.7229 -116.3580 562760.2095 -0.5897 -0.6446 LDB: ============= START OF LOAD BALANCING ============== 11617.2 LDB: ============== END OF LOAD BALANCING =============== 11617.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11617.2 LDB: ============= START OF LOAD BALANCING ============== 11617.5 LDB: Largest compute 5843 load 0.022648 is 19.0% of average load 0.119075 LDB: Average compute 0.001334 is 1.1% of average load 0.119075 LDB: TIME 11617.5 LOAD: AVG 0.119075 MAX 0.160514 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.621 MB LDB: TIME 11617.5 LOAD: AVG 0.119075 MAX 0.160514 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.695 MB LDB: TIME 11617.5 LOAD: AVG 0.119075 MAX 0.160514 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.695 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11617.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11617.5 PRESSURE: 4253000 -147.472 -139.364 -14.3021 -139.364 -254.423 -82.0233 -14.3025 -82.0238 -134.084 GPRESSURE: 4253000 -128.074 -110.764 67.2746 -140.657 -211.898 -107.134 -25.4753 -117.357 -90.1023 PRESSAVG: 4253000 44.8343 -3.94818 -24.06 -3.94821 -8.17053 -16.3431 -24.06 -16.3431 -20.7332 GPRESSAVG: 4253000 44.5862 -4.1164 -23.9702 -3.59009 -8.1186 -16.2473 -24.4082 -16.1796 -20.4407 TIMING: 4253000 CPU: 11615.8, 0.00258257/step Wall: 11615.8, 0.00258257/step, 0.535884 hours remaining, 209.703125 MB of memory in use. ENERGY: 4253000 628.2564 1772.4627 1709.7686 100.1809 -212305.0400 17925.8445 0.0000 0.0000 34394.4809 -155774.0460 298.2868 -190168.5269 -155675.8221 297.9834 -178.6594 -143.3580 561384.3803 5.3102 5.3423 PRESSURE: 4254000 -8.42921 28.3224 -94.3819 28.3221 -277.642 -34.837 -94.381 -34.8359 -11.6152 GPRESSURE: 4254000 14.7149 40.0435 -38.581 27.2807 -259.301 -27.8306 -87.7205 -76.5308 35.2942 PRESSAVG: 4254000 -16.6462 -0.786756 -30.2712 -0.786795 -57.7682 -3.34882 -30.2712 -3.34881 59.1647 GPRESSAVG: 4254000 -16.4101 -1.15485 -30.3037 -0.43262 -58.0181 -3.64047 -30.14 -3.19709 59.1529 TIMING: 4254000 CPU: 11618.3, 0.00256389/step Wall: 11618.3, 0.00256389/step, 0.531295 hours remaining, 209.773438 MB of memory in use. ENERGY: 4254000 614.8937 1763.6878 1714.7702 106.3915 -212322.8126 18220.8630 0.0000 0.0000 34486.0914 -155416.1149 299.0813 -189902.2063 -155320.8374 299.3526 -99.2290 -69.7641 561331.2479 -5.0832 -5.0917 PRESSURE: 4255000 162.495 123.787 211.646 123.788 155.873 -9.34487 211.645 -9.34383 32.9322 GPRESSURE: 4255000 172.627 46.8748 276.537 144.095 163.281 -71.7381 159.987 47.315 108.987 PRESSAVG: 4255000 4.87708 8.15243 4.83524 8.15242 -2.94553 -15.2388 4.83522 -15.2388 1.73388 GPRESSAVG: 4255000 4.9491 8.04107 4.38756 7.83113 -2.89641 -14.7763 5.08005 -15.5451 1.59179 TIMING: 4255000 CPU: 11620.9, 0.00256897/step Wall: 11620.9, 0.00256897/step, 0.531635 hours remaining, 209.773438 MB of memory in use. ENERGY: 4255000 586.3418 1849.5109 1729.0176 107.8760 -211943.7891 18260.8387 0.0000 0.0000 34117.6854 -155292.5187 295.8863 -189410.2041 -155197.3132 299.5006 117.1002 148.2984 562433.1481 1.2218 1.2148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4255000 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: 4256000 184.789 336.243 -62.372 336.242 126.992 -55.9769 -62.3716 -55.9756 107.792 GPRESSURE: 4256000 235.276 433.178 16.8802 330.364 128.348 -39.1075 -131.276 -39.7825 154.633 PRESSAVG: 4256000 16.0863 -4.72394 -5.91173 -4.72394 -44.1737 -4.06398 -5.9117 -4.06393 26.1212 GPRESSAVG: 4256000 15.9022 -4.30081 -5.20355 -5.06889 -44.1084 -4.07306 -6.85863 -4.08148 26.4192 TIMING: 4256000 CPU: 11623.6, 0.00271621/step Wall: 11623.6, 0.00271621/step, 0.561351 hours remaining, 209.773438 MB of memory in use. ENERGY: 4256000 579.0137 1765.5907 1747.6313 108.8881 -212177.1265 18330.4643 0.0000 0.0000 34510.3510 -155135.1874 299.2917 -189645.5384 -155043.7233 299.0557 139.8577 172.7525 561705.9098 -0.6554 -0.5957 LDB: ============= START OF LOAD BALANCING ============== 11627.6 LDB: ============== END OF LOAD BALANCING =============== 11627.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11627.6 LDB: ============= START OF LOAD BALANCING ============== 11627.9 LDB: Largest compute 5843 load 0.021977 is 18.4% of average load 0.119125 LDB: Average compute 0.001330 is 1.1% of average load 0.119125 LDB: TIME 11627.9 LOAD: AVG 0.119125 MAX 0.162481 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.195 MB LDB: TIME 11627.9 LOAD: AVG 0.119125 MAX 0.162481 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: TIME 11627.9 LOAD: AVG 0.119125 MAX 0.162481 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11627.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11627.9 PRESSURE: 4257000 218.14 48.2008 -26.5404 48.1993 -239.824 161.156 -26.5391 161.155 94.7775 GPRESSURE: 4257000 225.601 74.926 -2.83053 34.847 -204.185 151.033 -73.9781 129.047 144.476 PRESSAVG: 4257000 9.49038 -6.31509 -23.5435 -6.31512 -36.4329 -16.2381 -23.5434 -16.2381 33.4833 GPRESSAVG: 4257000 9.54324 -6.25566 -23.8785 -6.12744 -36.2812 -16.4401 -23.1675 -15.9566 33.2363 TIMING: 4257000 CPU: 11626.2, 0.00258171/step Wall: 11626.2, 0.00258171/step, 0.532836 hours remaining, 210.214844 MB of memory in use. ENERGY: 4257000 603.9900 1754.8246 1705.6116 98.7865 -212326.7931 18352.6438 0.0000 0.0000 34374.9076 -155436.0291 298.1170 -189810.9367 -155345.5348 299.5012 24.3647 55.2973 561504.1582 2.1803 2.1661 PRESSURE: 4258000 -88.8517 176.206 -76.1523 176.205 142.309 28.9134 -76.1529 28.9133 -2.49442 GPRESSURE: 4258000 -75.5576 191.283 -8.22886 121.153 156.673 87.1802 -88.8424 14.988 75.1473 PRESSAVG: 4258000 -3.94511 25.6243 -9.91461 25.6243 12.8476 -0.49202 -9.91458 -0.491965 -16.0251 GPRESSAVG: 4258000 -3.97161 25.7714 -10.0887 25.4907 12.8763 -0.834261 -9.6895 -0.325118 -16.0152 TIMING: 4258000 CPU: 11628.8, 0.00256987/step Wall: 11628.8, 0.00256987/step, 0.529679 hours remaining, 210.414062 MB of memory in use. ENERGY: 4258000 601.1088 1715.6234 1730.6761 92.3132 -212146.0611 18366.5861 0.0000 0.0000 34346.3755 -155293.3781 297.8696 -189639.7537 -155197.2390 299.4670 16.9875 52.0875 563206.4979 -2.3742 -2.3702 PRESSURE: 4259000 -91.7202 -112.092 19.2363 -112.092 -101.479 191.302 19.2368 191.3 57.5565 GPRESSURE: 4259000 -34.3205 -60.3177 10.2215 -198.643 -98.7247 184.218 62.1032 103.421 91.4226 PRESSAVG: 4259000 -8.63532 -35.3773 -6.7086 -35.3773 13.0461 4.11395 -6.70862 4.11397 -20.5604 GPRESSAVG: 4259000 -8.60004 -35.195 -6.56728 -35.2345 12.9364 4.69843 -6.75196 3.75208 -20.5536 TIMING: 4259000 CPU: 11631.3, 0.00256571/step Wall: 11631.3, 0.00256571/step, 0.528109 hours remaining, 210.414062 MB of memory in use. ENERGY: 4259000 597.5392 1768.8852 1704.5395 104.5052 -212514.4025 18307.4561 0.0000 0.0000 34778.1064 -155253.3709 301.6138 -190031.4773 -155157.0709 299.5344 -45.2142 -13.8742 562391.9857 -5.3832 -5.4057 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 -201.164 44.6732 172.961 44.6744 87.0047 -8.50921 172.961 -8.51046 -192.212 GPRESSURE: 4260000 -197.598 15.9284 86.1271 13.8366 144.149 -8.54656 169.225 105.065 -169.71 PRESSAVG: 4260000 29.0397 0.462325 35.7395 0.462308 -21.6225 20.7642 35.7395 20.7642 18.066 GPRESSAVG: 4260000 28.7895 0.27059 36.1544 0.702249 -21.6233 20.7338 35.6646 20.8969 18.1549 TIMING: 4260000 CPU: 11633.9, 0.00258285/step Wall: 11633.9, 0.00258285/step, 0.530918 hours remaining, 210.414062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4260000 600.3766 1788.7112 1721.0185 102.8595 -212201.5827 18257.7667 0.0000 0.0000 34468.8132 -155262.0369 298.9314 -189730.8502 -155173.4806 299.5172 -102.1237 -74.3863 563511.5696 8.4944 8.4404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4260000 LDB: ============= START OF LOAD BALANCING ============== 11637.9 LDB: ============== END OF LOAD BALANCING =============== 11637.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11637.9 LDB: ============= START OF LOAD BALANCING ============== 11638.2 LDB: Largest compute 5843 load 0.021382 is 18.0% of average load 0.119109 LDB: Average compute 0.001332 is 1.1% of average load 0.119109 LDB: TIME 11638.2 LOAD: AVG 0.119109 MAX 0.159608 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.93 MB LDB: TIME 11638.2 LOAD: AVG 0.119109 MAX 0.159608 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: TIME 11638.2 LOAD: AVG 0.119109 MAX 0.159608 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11638.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11638.2 PRESSURE: 4261000 -86.8001 59.5822 -135.939 59.5814 19.2109 57.7577 -135.939 57.7562 -30.1778 GPRESSURE: 4261000 -59.1804 147.893 -135.156 27.926 69.7548 -1.11864 -103.393 -15.3793 -11.2054 PRESSAVG: 4261000 25.078 26.6398 0.686296 26.6398 -18.5762 -12.299 0.686305 -12.299 0.150594 GPRESSAVG: 4261000 25.1933 26.8658 0.0708394 26.1635 -19.0211 -12.193 0.393624 -12.7057 0.172124 TIMING: 4261000 CPU: 11636.5, 0.00258609/step Wall: 11636.5, 0.00258609/step, 0.530867 hours remaining, 210.792969 MB of memory in use. ENERGY: 4261000 584.9765 1808.1532 1773.0635 112.9149 -212004.2121 18117.9687 0.0000 0.0000 34533.2482 -155073.8871 299.4902 -189607.1353 -154975.7657 299.5120 -32.5890 -0.2103 561765.8335 2.2175 2.1148 PRESSURE: 4262000 -224.562 308.582 -20.8762 308.583 -130.436 59.4577 -20.8757 59.4576 -373.79 GPRESSURE: 4262000 -201.514 331.712 77.9778 337.46 -89.0171 28.3715 -24.1163 56.4133 -343.833 PRESSAVG: 4262000 -26.0373 -17.3135 6.4714 -17.3135 17.3365 -15.5676 6.47141 -15.5676 28.5382 GPRESSAVG: 4262000 -25.8104 -17.5077 7.15348 -17.4598 17.4125 -16.1028 6.73771 -14.6706 28.4361 TIMING: 4262000 CPU: 11639.1, 0.00255731/step Wall: 11639.1, 0.00255731/step, 0.524249 hours remaining, 210.792969 MB of memory in use. ENERGY: 4262000 580.9589 1795.8424 1711.1024 97.1344 -211696.0834 17803.6239 0.0000 0.0000 34479.6131 -155227.8083 299.0251 -189707.4214 -155134.8737 300.4578 -242.9295 -211.4548 563093.1525 6.6125 6.6794 PRESSURE: 4263000 288.518 34.3786 -46.65 34.3795 140.806 7.241 -46.6486 7.24045 80.8774 GPRESSURE: 4263000 349.265 71.907 5.74464 -23.013 167.901 -101.572 -24.3335 67.4387 94.9772 PRESSAVG: 4263000 -8.78189 38.8059 -5.29935 38.8059 -15.5524 9.00362 -5.29937 9.00368 14.109 GPRESSAVG: 4263000 -9.0799 38.4969 -5.49976 39.2513 -15.1646 9.65287 -5.96841 8.71331 13.8303 TIMING: 4263000 CPU: 11641.6, 0.00255929/step Wall: 11641.6, 0.00255929/step, 0.523943 hours remaining, 210.792969 MB of memory in use. ENERGY: 4263000 602.4244 1769.7309 1710.8051 92.7143 -212313.3539 18381.9437 0.0000 0.0000 34339.1038 -155416.6317 297.8065 -189755.7355 -155323.0252 299.1143 170.0670 204.0477 561427.6673 -3.4084 -3.4714 PRESSURE: 4264000 -155.479 49.124 -22.0852 49.1249 -95.0541 60.8655 -22.0851 60.8665 -138.181 GPRESSURE: 4264000 -112.389 6.76205 -77.0722 82.4935 -91.756 -52.4856 -13.1767 121.409 -84.4152 PRESSAVG: 4264000 3.97467 33.5906 -17.3257 33.5906 -5.56754 -23.1046 -17.3257 -23.1046 29.8136 GPRESSAVG: 4264000 4.12117 33.8482 -17.5755 33.3201 -5.66027 -23.2191 -16.7044 -23.3278 29.8884 TIMING: 4264000 CPU: 11644.2, 0.00255409/step Wall: 11644.2, 0.00255409/step, 0.52217 hours remaining, 210.792969 MB of memory in use. ENERGY: 4264000 587.3597 1810.8775 1720.7107 104.2811 -212183.0389 17955.3650 0.0000 0.0000 34465.2073 -155539.2375 298.9002 -190004.4448 -155445.9888 299.3389 -129.5714 -96.1869 560632.9333 9.4069 9.4498 LDB: ============= START OF LOAD BALANCING ============== 11648.2 LDB: ============== END OF LOAD BALANCING =============== 11648.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11648.2 LDB: ============= START OF LOAD BALANCING ============== 11648.5 LDB: Largest compute 5843 load 0.022092 is 18.5% of average load 0.119134 LDB: Average compute 0.001337 is 1.1% of average load 0.119134 LDB: TIME 11648.5 LOAD: AVG 0.119134 MAX 0.161121 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.859 MB LDB: TIME 11648.5 LOAD: AVG 0.119134 MAX 0.161121 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: TIME 11648.5 LOAD: AVG 0.119134 MAX 0.161121 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.863 MB LDB: ============== END OF LOAD BALANCING =============== 11648.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11648.5 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: 4265000 -73.5775 175.458 -107.739 175.459 -209.77 141.079 -107.738 141.079 58.1558 GPRESSURE: 4265000 -54.0771 92.493 -116.36 236.943 -129.093 125.217 -115.866 130.024 68.4846 PRESSAVG: 4265000 -0.597538 47.023 9.92766 47.023 9.49926 20.5875 9.92766 20.5875 -10.3299 GPRESSAVG: 4265000 -0.554131 46.6832 10.0202 47.2287 9.48406 20.5252 9.86402 20.6693 -10.2271 TIMING: 4265000 CPU: 11646.8, 0.0026161/step Wall: 11646.8, 0.0026161/step, 0.53412 hours remaining, 208.054688 MB of memory in use. ENERGY: 4265000 646.7428 1805.0180 1714.2267 98.3842 -212633.3017 18336.6684 0.0000 0.0000 34314.5501 -155717.7115 297.5936 -190032.2616 -155623.3766 298.9756 -75.0640 -38.2286 561163.7163 -0.4761 -0.4324 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4265000 PRESSURE: 4266000 -177.982 -121.748 37.1145 -121.748 -113.313 -1.16072 37.1149 -1.15896 24.8041 GPRESSURE: 4266000 -164.932 -132.561 52.3653 -54.7964 -69.3627 -40.3322 43.9084 26.2257 75.082 PRESSAVG: 4266000 34.5277 4.36524 3.68388 4.36524 -35.4579 8.39931 3.68387 8.39935 -12.8377 GPRESSAVG: 4266000 34.3192 4.43556 3.74591 4.16057 -35.3334 8.65611 3.9356 8.42573 -12.7914 TIMING: 4266000 CPU: 11652, 0.00519948/step Wall: 11652, 0.00519949/step, 1.06012 hours remaining, 208.054688 MB of memory in use. ENERGY: 4266000 618.4714 1793.1592 1717.8354 101.8297 -212852.8914 18281.5365 0.0000 0.0000 34566.9039 -155773.1553 299.7821 -190340.0592 -155680.6879 298.1322 -88.8305 -53.0709 560240.5783 -4.5893 -4.6018 PRESSURE: 4267000 -70.0424 -23.4449 -3.88654 -23.4447 165.852 -1.01093 -3.88796 -1.00981 58.4761 GPRESSURE: 4267000 -16.5131 -69.7702 -10.2344 -109.928 175.283 -13.3814 -4.70092 25.3592 98.9391 PRESSAVG: 4267000 -37.6257 1.93467 -18.1544 1.93465 28.4741 -23.2249 -18.1544 -23.2249 -8.60102 GPRESSAVG: 4267000 -37.4712 1.59969 -17.9601 2.17333 28.4458 -23.3119 -18.5197 -22.8332 -8.61322 TIMING: 4267000 CPU: 11654.6, 0.00256855/step Wall: 11654.6, 0.00256855/step, 0.522986 hours remaining, 208.054688 MB of memory in use. ENERGY: 4267000 613.0881 1790.0572 1732.5147 111.2150 -212647.2455 18365.8459 0.0000 0.0000 34516.8543 -155517.6703 299.3481 -190034.5246 -155422.3382 298.6395 51.4287 85.9029 559772.8575 -5.9176 -5.8796 PRESSURE: 4268000 -289.12 -105.977 -87.2194 -105.976 -225.094 -104.425 -87.2189 -104.426 -67.5639 GPRESSURE: 4268000 -280.857 -183.991 -135.809 -26.8579 -208.743 -51.1673 -58.7993 -94.4058 9.38035 PRESSAVG: 4268000 -18.5182 -19.2689 14.4526 -19.269 32.68 4.04572 14.4526 4.04572 -7.20759 GPRESSAVG: 4268000 -18.5684 -18.8244 14.0871 -19.5342 32.6397 3.65319 15.1233 4.04569 -7.1764 TIMING: 4268000 CPU: 11657.1, 0.0025672/step Wall: 11657.1, 0.0025672/step, 0.521998 hours remaining, 208.054688 MB of memory in use. ENERGY: 4268000 609.2390 1731.2978 1738.5844 101.3056 -212029.9062 18033.4148 0.0000 0.0000 34373.3158 -155442.7488 298.1032 -189816.0647 -155354.8004 299.0429 -193.9262 -160.0732 564125.8783 2.3181 2.2983 LDB: ============= START OF LOAD BALANCING ============== 11661.1 LDB: ============== END OF LOAD BALANCING =============== 11661.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11661.2 LDB: ============= START OF LOAD BALANCING ============== 11661.4 LDB: Largest compute 5843 load 0.022568 is 19.0% of average load 0.119056 LDB: Average compute 0.001331 is 1.1% of average load 0.119056 LDB: TIME 11661.4 LOAD: AVG 0.119056 MAX 0.161336 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 11661.4 LOAD: AVG 0.119056 MAX 0.161336 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 11661.4 LOAD: AVG 0.119056 MAX 0.161336 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 11661.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11661.4 PRESSURE: 4269000 134.066 -111.706 4.18618 -111.706 36.8722 74.1612 4.18661 74.162 -51.8073 GPRESSURE: 4269000 148.191 -126.502 10.9499 -51.7516 81.5623 54.8082 2.30593 13.4963 -2.88507 PRESSAVG: 4269000 -17.3308 17.0245 23.9028 17.0245 10.3962 -9.65717 23.9028 -9.65718 5.91434 GPRESSAVG: 4269000 -17.4217 16.6001 24.3215 17.2836 10.5201 -9.48867 23.6248 -9.73652 5.86439 TIMING: 4269000 CPU: 11659.7, 0.00258377/step Wall: 11659.7, 0.00258377/step, 0.524648 hours remaining, 209.703125 MB of memory in use. ENERGY: 4269000 590.5500 1738.3611 1721.5332 89.3913 -212605.2975 18345.4964 0.0000 0.0000 34481.1124 -155638.8530 299.0381 -190119.9654 -155541.9091 298.3316 39.7102 75.6226 560768.7962 -0.3401 -0.3457 PRESSURE: 4270000 5.11459 102.445 -16.2724 102.445 -101.696 39.7244 -16.2725 39.724 -251.766 GPRESSURE: 4270000 24.9292 137.435 -39.9125 111.249 -71.1542 -16.8404 -29.2364 85.2196 -190.342 PRESSAVG: 4270000 -18.7353 36.0594 -24.1856 36.0594 13.2259 -20.7696 -24.1856 -20.7696 7.87191 GPRESSAVG: 4270000 -19.1004 36.0116 -24.4197 35.8932 13.5084 -20.3014 -24.4134 -21.1036 7.89812 TIMING: 4270000 CPU: 11662.3, 0.00255613/step Wall: 11662.3, 0.00255613/step, 0.518326 hours remaining, 209.703125 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: 4270000 623.4960 1779.2595 1747.8924 98.7832 -212500.8162 18058.6713 0.0000 0.0000 34531.7982 -155660.9157 299.4777 -190192.7139 -155572.6164 298.6598 -116.1158 -78.8556 560435.6622 0.7875 0.7687 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4270000 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: 4271000 -39.9231 -98.9807 -149.244 -98.9793 6.00512 181.843 -149.245 181.843 228.443 GPRESSURE: 4271000 33.7607 -16.4456 -44.838 -159.22 44.897 240.557 -238.306 167.938 210.774 PRESSAVG: 4271000 -16.1096 -1.35292 -14.2078 -1.35289 17.4174 36.8847 -14.2077 36.8847 -7.6344 GPRESSAVG: 4271000 -15.892 -0.959741 -14.0088 -1.17474 17.2287 36.7455 -14.2067 36.9951 -7.73367 TIMING: 4271000 CPU: 11664.9, 0.00259959/step Wall: 11664.9, 0.00259959/step, 0.526416 hours remaining, 209.703125 MB of memory in use. ENERGY: 4271000 593.6960 1773.4613 1715.2604 102.3170 -212320.1447 18345.0374 0.0000 0.0000 34335.8812 -155454.4913 297.7786 -189790.3725 -155361.4366 298.9338 64.8418 96.4774 561702.3243 -2.1089 -2.1323 PRESSURE: 4272000 48.8245 -55.096 159.217 -55.0969 88.2591 16.7047 159.219 16.7041 1.7334 GPRESSURE: 4272000 118.577 1.21446 176.471 -39.2863 78.0469 54.508 66.0546 53.8807 27.4396 PRESSAVG: 4272000 -5.66257 -3.66921 2.76022 -3.66919 -23.6759 22.9529 2.76021 22.9529 28.6771 GPRESSAVG: 4272000 -5.60535 -3.49723 2.98206 -3.91737 -23.6947 22.6589 2.51454 23.1535 28.6607 TIMING: 4272000 CPU: 11667.4, 0.0025583/step Wall: 11667.4, 0.0025583/step, 0.517346 hours remaining, 209.703125 MB of memory in use. ENERGY: 4272000 601.5913 1745.3755 1709.5839 105.2451 -212610.8271 18423.5823 0.0000 0.0000 34392.2201 -155633.2290 298.2672 -190025.4491 -155538.2257 298.7626 46.2723 74.6880 561007.1882 -0.2204 -0.2131 LDB: ============= START OF LOAD BALANCING ============== 11671.4 LDB: ============== END OF LOAD BALANCING =============== 11671.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11671.5 LDB: ============= START OF LOAD BALANCING ============== 11671.7 LDB: Largest compute 5843 load 0.022285 is 18.7% of average load 0.119132 LDB: Average compute 0.001338 is 1.1% of average load 0.119132 LDB: TIME 11671.7 LOAD: AVG 0.119132 MAX 0.161257 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.418 MB LDB: TIME 11671.7 LOAD: AVG 0.119132 MAX 0.161257 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: TIME 11671.7 LOAD: AVG 0.119132 MAX 0.161257 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.422 MB LDB: ============== END OF LOAD BALANCING =============== 11671.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11671.7 PRESSURE: 4273000 -142.169 31.6189 -16.3949 31.6182 -285.555 109.227 -16.3956 109.226 -192.772 GPRESSURE: 4273000 -103.718 67.6839 20.0914 50.4458 -263.876 153.854 -65.6726 48.3514 -154.946 PRESSAVG: 4273000 14.835 -28.5492 -5.00863 -28.5493 -24.8923 21.0309 -5.00862 21.0308 2.11238 GPRESSAVG: 4273000 14.7004 -28.0844 -5.36163 -28.5617 -24.9142 21.3079 -4.29031 21.0134 2.15204 TIMING: 4273000 CPU: 11670, 0.0025859/step Wall: 11670, 0.0025859/step, 0.522208 hours remaining, 208.605469 MB of memory in use. ENERGY: 4273000 607.2777 1745.8819 1716.2718 102.6601 -212251.8735 18040.9446 0.0000 0.0000 34576.9304 -155461.9071 299.8691 -190038.8375 -155372.7963 298.9161 -206.8322 -174.1801 562630.0085 -2.6483 -2.6872 PRESSURE: 4274000 165.108 -25.558 -27.717 -25.5589 -71.9657 -185.081 -27.7174 -185.081 187.339 GPRESSURE: 4274000 182.023 -42.4306 -33.9128 47.9518 -53.0542 -120.081 -58.1249 -167.23 247.508 PRESSAVG: 4274000 28.269 -16.1847 24.3588 -16.1847 -38.3587 -5.1667 24.3588 -5.16671 9.01149 GPRESSAVG: 4274000 28.3846 -16.457 24.2134 -16.3487 -38.5265 -5.20448 24.4033 -5.10381 9.01464 TIMING: 4274000 CPU: 11672.6, 0.00256545/step Wall: 11672.6, 0.00256545/step, 0.517366 hours remaining, 208.808594 MB of memory in use. ENERGY: 4274000 623.5039 1774.5764 1721.7020 107.5766 -212109.0120 18396.8338 0.0000 0.0000 34433.6272 -155051.1920 298.6263 -189484.8193 -154952.1883 299.7414 93.4939 125.4922 561390.5012 -0.3594 -0.3757 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4275000 WRITING COORDINATES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4275000 106.75 158.856 19.7164 158.855 23.5827 -65.3169 19.7164 -65.3147 292.491 GPRESSURE: 4275000 99.8471 165.844 47.4445 144.208 80.0008 0.6727 29.7814 -122.366 338.19 PRESSAVG: 4275000 -9.39087 -16.184 -8.98842 -16.184 -13.0401 5.67447 -8.98842 5.67451 2.78592 GPRESSAVG: 4275000 -9.29978 -16.0976 -9.006 -16.4531 -13.0512 5.62965 -9.01536 5.59311 2.97669 TIMING: 4275000 CPU: 11675.1, 0.00257989/step Wall: 11675.1, 0.00257989/step, 0.519561 hours remaining, 208.808594 MB of memory in use. ENERGY: 4275000 582.8782 1783.6454 1720.7503 106.8953 -212736.1507 18586.6821 0.0000 0.0000 34534.5422 -155420.7573 299.5015 -189955.2995 -155320.6208 299.1367 140.9411 172.6792 560846.5513 -6.5484 -6.4581 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4275000 WRITING VELOCITIES TO RESTART FILE AT STEP 4275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4276000 -146.813 -38.4059 -33.8483 -38.4051 100.627 25.9818 -33.8484 25.9811 156.276 GPRESSURE: 4276000 -67.9499 -29.4962 -31.765 -14.8092 89.7598 21.9762 -33.177 61.3863 191.188 PRESSAVG: 4276000 5.3619 -4.45069 13.2381 -4.45069 -16.4174 6.92828 13.2381 6.92829 -5.22387 GPRESSAVG: 4276000 5.53859 -4.4283 13.722 -3.85254 -16.3365 7.37006 13.1305 6.51679 -5.49306 TIMING: 4276000 CPU: 11677.7, 0.00256676/step Wall: 11677.7, 0.00256676/step, 0.516205 hours remaining, 208.808594 MB of memory in use. ENERGY: 4276000 598.6299 1826.2493 1729.8383 107.1645 -212700.0097 18496.1884 0.0000 0.0000 34696.8312 -155245.1081 300.9089 -189941.9393 -155147.8431 298.8716 36.6967 70.9995 562975.4568 -5.4265 -5.4303 LDB: ============= START OF LOAD BALANCING ============== 11681.7 LDB: ============== END OF LOAD BALANCING =============== 11681.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11681.7 LDB: ============= START OF LOAD BALANCING ============== 11682 LDB: Largest compute 5843 load 0.021058 is 17.7% of average load 0.119128 LDB: Average compute 0.001338 is 1.1% of average load 0.119128 LDB: TIME 11682 LOAD: AVG 0.119128 MAX 0.162415 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.387 MB LDB: TIME 11682 LOAD: AVG 0.119128 MAX 0.162415 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: TIME 11682 LOAD: AVG 0.119128 MAX 0.162415 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11682 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11682 PRESSURE: 4277000 -69.9102 9.08471 -32.2639 9.08454 52.8259 10.1472 -32.2634 10.1451 -89.8759 GPRESSURE: 4277000 -15.4228 95.6412 -15.031 -64.5145 56.226 76.8033 -47.0936 -3.76718 -61.9214 PRESSAVG: 4277000 -2.58441 -26.7363 11.0514 -26.7363 32.7212 -12.5194 11.0514 -12.5195 -20.7803 GPRESSAVG: 4277000 -2.78608 -26.8725 11.0006 -26.8481 32.3976 -12.8807 10.8661 -12.2258 -20.4528 TIMING: 4277000 CPU: 11680.3, 0.00257168/step Wall: 11680.3, 0.00257168/step, 0.516478 hours remaining, 210.023438 MB of memory in use. ENERGY: 4277000 614.9160 1827.8384 1741.6045 105.3662 -212602.2743 18299.7418 0.0000 0.0000 34469.1371 -155543.6701 298.9342 -190012.8073 -155450.5795 299.3662 -35.6534 -7.0394 561473.5307 3.1188 3.0529 PRESSURE: 4278000 101.499 -102.829 -99.8551 -102.83 46.8104 50.4562 -99.8554 50.4564 110.111 GPRESSURE: 4278000 108.712 -124.321 -81.2235 -38.4451 92.4805 96.1032 -118.571 97.5072 165.5 PRESSAVG: 4278000 26.0152 0.0438901 -13.8281 0.043865 -12.6027 8.99429 -13.8281 8.99434 -11.9818 GPRESSAVG: 4278000 26.1759 0.108829 -13.6056 -0.0361871 -12.6466 9.16694 -13.9348 9.03433 -11.9344 TIMING: 4278000 CPU: 11682.9, 0.0025661/step Wall: 11682.9, 0.0025661/step, 0.514646 hours remaining, 210.023438 MB of memory in use. ENERGY: 4278000 581.1786 1755.9762 1721.2421 93.8666 -212403.4312 18348.4729 0.0000 0.0000 34598.6471 -155304.0476 300.0574 -189902.6948 -155216.2247 298.8629 86.1401 122.2309 562884.0898 0.4769 0.5317 PRESSURE: 4279000 9.38481 -144.345 160.72 -144.343 9.57858 -147.008 160.72 -147.009 -130.081 GPRESSURE: 4279000 48.6598 -53.2698 61.0657 -190.901 63.9284 -254.802 152.078 -169.402 -107.406 PRESSAVG: 4279000 52.5912 1.70097 26.2834 1.70095 -32.9219 4.51286 26.2834 4.51286 -25.0814 GPRESSAVG: 4279000 52.6213 1.03915 25.8546 1.72625 -32.924 4.55044 26.472 4.44743 -25.2855 TIMING: 4279000 CPU: 11685.4, 0.00256077/step Wall: 11685.4, 0.00256077/step, 0.512865 hours remaining, 210.023438 MB of memory in use. ENERGY: 4279000 593.3845 1728.1788 1709.1119 90.2460 -212192.0980 18247.8439 0.0000 0.0000 34348.9683 -155474.3645 297.8921 -189823.3329 -155383.4465 299.4072 -37.0391 1.7273 563848.1236 -1.8040 -1.8627 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 PRESSURE: 4280000 -18.739 -41.0091 13.8876 -41.0079 60.5386 -155.714 13.8875 -155.712 -177.659 GPRESSURE: 4280000 -38.8281 -66.4945 12.4441 37.1399 85.6304 -212.73 52.8976 -143.716 -79.3303 PRESSAVG: 4280000 -29.3953 15.9757 33.4446 15.9757 51.617 4.32569 33.4446 4.32571 -19.9945 GPRESSAVG: 4280000 -29.7357 16.3717 33.6937 15.9141 51.8728 4.36395 33.2485 4.71262 -20.0146 TIMING: 4280000 CPU: 11688.1, 0.00266836/step Wall: 11688.1, 0.00266836/step, 0.533672 hours remaining, 210.023438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4280000 590.5452 1781.8112 1718.5865 97.2545 -212291.4800 18167.2430 0.0000 0.0000 34561.3817 -155374.6579 299.7342 -189936.0396 -155286.6830 299.8093 -45.2864 -10.8427 561728.7504 0.7424 0.7075 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4280000 LDB: ============= START OF LOAD BALANCING ============== 11693.9 LDB: ============== END OF LOAD BALANCING =============== 11693.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11693.9 LDB: ============= START OF LOAD BALANCING ============== 11694.2 LDB: Largest compute 5843 load 0.020547 is 17.3% of average load 0.119100 LDB: Average compute 0.001331 is 1.1% of average load 0.119100 LDB: TIME 11694.2 LOAD: AVG 0.1191 MAX 0.159155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.918 MB LDB: TIME 11694.2 LOAD: AVG 0.1191 MAX 0.159155 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: TIME 11694.2 LOAD: AVG 0.1191 MAX 0.159155 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11694.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11694.2 PRESSURE: 4281000 -2.1709 114.005 -61.3312 114.004 218.223 95.5209 -61.3311 95.5199 -155.827 GPRESSURE: 4281000 11.0957 34.2519 -85.0638 192.375 267.261 93.9386 -112.178 131.87 -114.509 PRESSAVG: 4281000 -24.1548 -1.39744 -4.52182 -1.39745 9.63805 8.40466 -4.52181 8.40464 2.42347 GPRESSAVG: 4281000 -23.8136 -1.60532 -4.52508 -1.23653 9.77615 8.33409 -4.72501 8.55363 2.03717 TIMING: 4281000 CPU: 11692.5, 0.00438841/step Wall: 11692.5, 0.00438841/step, 0.876463 hours remaining, 211.246094 MB of memory in use. ENERGY: 4281000 624.5621 1750.6043 1735.2703 99.4431 -212402.5515 18245.9731 0.0000 0.0000 34603.5783 -155343.1204 300.1002 -189946.6987 -155252.2715 298.9420 20.0750 54.6160 561155.2720 -4.0311 -4.0001 PRESSURE: 4282000 -323.392 -18.0029 -10.94 -18.0034 17.71 -145.219 -10.9386 -145.219 -24.4529 GPRESSURE: 4282000 -241.04 24.8954 -0.319827 -30.5536 -8.02492 -120.587 -25.3039 -70.1799 10.8617 PRESSAVG: 4282000 -16.8689 10.077 -13.0462 10.077 24.3274 -21.9154 -13.0463 -21.9155 0.62004 GPRESSAVG: 4282000 -16.8534 10.6533 -13.1988 9.72387 24.3163 -21.736 -12.6699 -22.1599 0.71692 TIMING: 4282000 CPU: 11695, 0.00256141/step Wall: 11695, 0.00256141/step, 0.51086 hours remaining, 211.246094 MB of memory in use. ENERGY: 4282000 601.7531 1796.5805 1730.2215 105.9770 -212359.1559 18164.1954 0.0000 0.0000 34534.3291 -155426.0993 299.4996 -189960.4284 -155331.5079 298.8328 -110.0449 -79.4011 561976.6082 2.6928 2.7266 PRESSURE: 4283000 -181.856 -24.8937 -117.517 -24.8926 -241.065 -59.8796 -117.516 -59.8786 -147.119 GPRESSURE: 4283000 -60.8567 26.4308 -158.19 40.9999 -241.165 -28.1819 -112.583 -33.4828 -167.399 PRESSAVG: 4283000 -1.72402 -18.1693 7.6882 -18.1693 31.2863 -9.49825 7.68819 -9.49821 -20.2719 GPRESSAVG: 4283000 -1.55422 -18.2587 7.95951 -17.7474 31.2288 -9.81652 7.58637 -9.55251 -20.2942 TIMING: 4283000 CPU: 11697.6, 0.00255694/step Wall: 11697.6, 0.00255694/step, 0.509257 hours remaining, 211.246094 MB of memory in use. ENERGY: 4283000 603.3778 1744.3301 1715.2210 91.7126 -212132.3686 18035.3108 0.0000 0.0000 34558.9895 -155383.4269 299.7135 -189942.4164 -155290.2121 299.3140 -190.0134 -156.4736 562424.2665 3.0968 3.1268 PRESSURE: 4284000 26.653 -2.02835 46.2723 -2.02865 -221.612 73.8242 46.2732 73.8237 -126.942 GPRESSURE: 4284000 50.7662 -11.7925 -100.923 -51.6541 -171.355 124.367 42.5558 82.2069 -95.3382 PRESSAVG: 4284000 -3.97389 10.3041 -15.6413 10.3041 -10.5934 -8.51791 -15.6413 -8.51793 21.2691 GPRESSAVG: 4284000 -4.28598 10.0742 -15.2882 9.76198 -10.3044 -8.26717 -16.116 -8.57299 21.536 TIMING: 4284000 CPU: 11700.1, 0.00255224/step Wall: 11700.1, 0.00255224/step, 0.507613 hours remaining, 211.246094 MB of memory in use. ENERGY: 4284000 611.5686 1828.1930 1719.1224 89.4237 -212530.7637 18205.3877 0.0000 0.0000 34607.7333 -155469.3350 300.1362 -190077.0684 -155372.8844 298.9985 -107.3004 -71.9755 561464.2712 2.2339 2.3152 LDB: ============= START OF LOAD BALANCING ============== 11704.2 LDB: ============== END OF LOAD BALANCING =============== 11704.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11704.2 LDB: ============= START OF LOAD BALANCING ============== 11704.4 LDB: Largest compute 5843 load 0.021936 is 18.4% of average load 0.119114 LDB: Average compute 0.001332 is 1.1% of average load 0.119114 LDB: TIME 11704.4 LOAD: AVG 0.119114 MAX 0.160875 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.781 MB LDB: TIME 11704.4 LOAD: AVG 0.119114 MAX 0.160875 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: TIME 11704.4 LOAD: AVG 0.119114 MAX 0.160875 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.891 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11704.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11704.4 PRESSURE: 4285000 -195.601 144.116 74.2223 144.115 -216.221 -101.28 74.2212 -101.28 -63.2304 GPRESSURE: 4285000 -150.177 133.381 144.298 137.566 -142.179 -110.81 51.106 -29.0222 -80.3425 PRESSAVG: 4285000 15.4698 11.0904 -32.161 11.0904 5.99572 -0.199001 -32.161 -0.199 -22.5238 GPRESSAVG: 4285000 15.6345 11.0848 -32.9749 11.3176 6.19384 -0.0878354 -31.9486 -0.157333 -22.6996 TIMING: 4285000 CPU: 11702.7, 0.00258325/step Wall: 11702.7, 0.00258325/step, 0.513062 hours remaining, 207.531250 MB of memory in use. ENERGY: 4285000 605.0812 1731.2267 1708.8686 96.8206 -212408.8179 18169.1193 0.0000 0.0000 34362.6596 -155735.0420 298.0108 -190097.7016 -155642.2959 298.9327 -158.3509 -124.2329 561614.5357 -0.3527 -0.2904 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4285000 WRITING VELOCITIES TO RESTART FILE AT STEP 4285000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4285000 WRITING COORDINATES TO RESTART FILE AT STEP 4285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4286000 135.032 8.04653 -102.891 8.04643 211.174 186.678 -102.891 186.678 -161.509 GPRESSURE: 4286000 214.238 -52.1724 -138.099 62.9899 142.661 194.131 -61.512 120.317 -74.7679 PRESSAVG: 4286000 -16.7995 -0.875821 -7.07579 -0.875858 -30.4332 8.49923 -7.07583 8.49922 32.0538 GPRESSAVG: 4286000 -16.6754 -1.18408 -6.64208 -0.801134 -30.3239 8.35993 -7.48716 8.41087 32.214 TIMING: 4286000 CPU: 11705.3, 0.00259455/step Wall: 11705.3, 0.00259455/step, 0.514586 hours remaining, 207.531250 MB of memory in use. ENERGY: 4286000 607.1631 1833.8222 1723.7549 104.8910 -212899.1823 18497.7614 0.0000 0.0000 34509.5308 -155622.2589 299.2845 -190131.7897 -155532.3337 298.2124 61.5657 94.0435 561766.7599 -5.0596 -4.9284 PRESSURE: 4287000 18.6564 154.943 -204.15 154.943 -352.961 -126.077 -204.15 -126.076 122.248 GPRESSURE: 4287000 47.3005 79.8528 -265.987 204.275 -375.734 -144.602 -119.845 -76.3394 206.254 PRESSAVG: 4287000 -9.88009 16.6748 -12.8552 16.6748 -32.9252 10.6256 -12.8552 10.6256 44.5071 GPRESSAVG: 4287000 -9.81596 16.985 -12.9023 16.0285 -32.765 10.8794 -12.3032 10.6519 44.2995 TIMING: 4287000 CPU: 11707.9, 0.00255749/step Wall: 11707.9, 0.00255749/step, 0.506526 hours remaining, 207.531250 MB of memory in use. ENERGY: 4287000 635.0975 1798.8985 1721.9794 103.9260 -212510.1986 18167.3248 0.0000 0.0000 34399.8444 -155683.1279 298.3333 -190082.9722 -155588.0669 298.4910 -70.6856 -40.7262 560440.4550 0.5672 0.5728 PRESSURE: 4288000 307.177 -33.5767 -74.7093 -33.5764 90.4419 -142.045 -74.7082 -142.045 279.246 GPRESSURE: 4288000 308.118 -44.9635 19.4526 -32.1722 121.382 -194.21 29.2551 -98.544 334.22 PRESSAVG: 4288000 -26.0718 5.7366 7.26115 5.73659 2.26119 -22.7431 7.26116 -22.7431 28.9817 GPRESSAVG: 4288000 -26.1241 5.90695 7.64764 6.08809 2.58598 -23.1482 6.89068 -22.6425 28.9392 TIMING: 4288000 CPU: 11710.4, 0.00255456/step Wall: 11710.4, 0.00255456/step, 0.505234 hours remaining, 207.531250 MB of memory in use. ENERGY: 4288000 600.6666 1805.6355 1723.6365 102.6497 -212508.9884 18542.0279 0.0000 0.0000 34456.8294 -155277.5427 298.8275 -189734.3721 -155188.0431 298.7132 225.6216 254.5736 561536.5379 1.7237 1.8004 LDB: ============= START OF LOAD BALANCING ============== 11714.5 LDB: ============== END OF LOAD BALANCING =============== 11714.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11714.5 LDB: ============= START OF LOAD BALANCING ============== 11714.7 LDB: Largest compute 5843 load 0.023144 is 19.4% of average load 0.119159 LDB: Average compute 0.001340 is 1.1% of average load 0.119159 LDB: TIME 11714.7 LOAD: AVG 0.119159 MAX 0.158437 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 11714.7 LOAD: AVG 0.119159 MAX 0.158437 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 11714.7 LOAD: AVG 0.119159 MAX 0.158437 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: ============== END OF LOAD BALANCING =============== 11714.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11714.7 PRESSURE: 4289000 154.507 -47.0991 88.8032 -47.0994 226.272 183.573 88.8024 183.572 91.2875 GPRESSURE: 4289000 199.22 -44.0238 126.706 -93.4455 242.49 116.635 7.49768 220.646 127.482 PRESSAVG: 4289000 0.889118 -9.55755 -10.1205 -9.55754 18.5185 -42.7039 -10.1205 -42.7039 -18.5513 GPRESSAVG: 4289000 1.04744 -9.44475 -10.7012 -9.91768 18.4286 -42.6361 -9.94942 -42.5757 -18.6593 TIMING: 4289000 CPU: 11713, 0.002577/step Wall: 11713, 0.002577/step, 0.508958 hours remaining, 209.644531 MB of memory in use. ENERGY: 4289000 600.7374 1757.3699 1709.9282 95.2457 -212395.4730 18459.0097 0.0000 0.0000 34658.8537 -155114.3283 300.5796 -189773.1820 -155016.7055 299.7864 157.3554 189.7306 559807.7671 0.2855 0.2722 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4290000 WRITING COORDINATES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4290000 -63.3144 1.83627 -54.5879 1.83636 -290.585 31.3956 -54.5878 31.394 -139.886 GPRESSURE: 4290000 -29.0968 65.1582 -48.2954 -43.1248 -215.132 72.3997 -115.634 32.3847 -137.408 PRESSAVG: 4290000 -17.1115 -5.70239 14.4007 -5.70239 26.9457 3.85639 14.4007 3.85638 -1.01876 GPRESSAVG: 4290000 -17.3171 -5.72589 14.587 -5.81893 27.1436 4.09512 14.0261 3.87678 -1.04814 TIMING: 4290000 CPU: 11715.6, 0.00257854/step Wall: 11715.6, 0.00257854/step, 0.508546 hours remaining, 209.769531 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: 4290000 621.5451 1752.9654 1710.8252 104.6127 -212295.8409 18084.6460 0.0000 0.0000 34412.3313 -155608.9151 298.4416 -190021.2463 -155518.2795 298.7842 -164.5950 -127.2123 562156.3743 2.9385 2.9261 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4290000 WRITING VELOCITIES TO RESTART FILE AT STEP 4290000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4291000 -226.407 46.3374 9.19417 46.3375 -175.106 8.13067 9.19352 8.13272 -73.5444 GPRESSURE: 4291000 -148.498 43.8483 -16.4385 40.5249 -206.032 -66.3563 149.006 87.0094 -28.0531 PRESSAVG: 4291000 13.1693 8.15316 16.4384 8.15314 -4.00651 -7.04882 16.4384 -7.04887 -15.316 GPRESSAVG: 4291000 13.137 8.07534 16.2188 8.72569 -3.72863 -7.13857 17.1055 -7.12987 -15.5117 TIMING: 4291000 CPU: 11718.2, 0.00258129/step Wall: 11718.2, 0.00258129/step, 0.50837 hours remaining, 209.769531 MB of memory in use. ENERGY: 4291000 604.5631 1745.3552 1736.3324 100.6070 -212413.4164 18070.9508 0.0000 0.0000 34211.9084 -155943.6995 296.7034 -190155.6079 -155856.4534 298.0413 -158.3525 -127.5277 560135.5579 -2.0510 -2.0345 PRESSURE: 4292000 25.8955 -44.4669 84.2108 -44.467 -3.50179 50.6895 84.2102 50.691 87.6279 GPRESSURE: 4292000 58.2733 -31.9671 86.5605 -60.9161 62.297 -35.2906 88.3145 26.4322 82.913 PRESSAVG: 4292000 39.4528 11.2115 -17.5974 11.2115 -37.5 0.0955459 -17.5975 0.0955536 7.96711 GPRESSAVG: 4292000 39.4227 11.0696 -17.5665 11.0003 -37.748 -0.346969 -17.7811 0.428086 8.14583 TIMING: 4292000 CPU: 11720.8, 0.00258405/step Wall: 11720.8, 0.00258405/step, 0.508196 hours remaining, 209.769531 MB of memory in use. ENERGY: 4292000 585.8310 1787.9449 1726.1085 97.0555 -212811.5976 18424.1335 0.0000 0.0000 34255.9850 -155934.5392 297.0857 -190190.5242 -155848.4060 297.6731 36.6739 67.8277 561210.7590 3.3066 3.2735 LDB: ============= START OF LOAD BALANCING ============== 11724.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11724.8 LDB: =============== DONE WITH MIGRATION ================ 11724.8 LDB: ============= START OF LOAD BALANCING ============== 11725 LDB: Largest compute 5843 load 0.022744 is 19.1% of average load 0.119071 LDB: Average compute 0.001335 is 1.1% of average load 0.119071 LDB: TIME 11725 LOAD: AVG 0.119071 MAX 0.161948 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.391 MB LDB: TIME 11725 LOAD: AVG 0.119071 MAX 0.161948 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: TIME 11725 LOAD: AVG 0.119071 MAX 0.161948 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11725 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11725.1 PRESSURE: 4293000 -15.7592 -19.8254 2.21536 -19.8277 89.484 150.458 2.21474 150.458 50.3255 GPRESSURE: 4293000 64.6617 -70.7532 -87.9034 -33.1317 114.401 78.6708 3.10888 120.563 35.2677 PRESSAVG: 4293000 -4.56411 2.62941 7.72837 2.62941 -7.12652 6.98321 7.72839 6.98321 15.5179 GPRESSAVG: 4293000 -4.69584 2.52938 7.71295 2.55378 -7.1736 7.67199 7.78931 6.39746 15.4488 TIMING: 4293000 CPU: 11723.3, 0.00258531/step Wall: 11723.3, 0.00258531/step, 0.507727 hours remaining, 208.621094 MB of memory in use. ENERGY: 4293000 568.0990 1790.6084 1704.5624 100.5061 -212783.5478 18374.0821 0.0000 0.0000 34329.5915 -155916.0983 297.7240 -190245.6898 -155827.2682 297.6238 41.3501 71.4435 559468.3480 1.2758 1.1931 PRESSURE: 4294000 -95.5653 -137.038 32.4853 -137.037 205.193 68.8166 32.4854 68.8168 88.9292 GPRESSURE: 4294000 -53.2624 -143.996 98.4607 -100.583 230.012 68.794 7.12854 -17.0213 131.588 PRESSAVG: 4294000 24.3691 30.2071 8.57158 30.2071 -1.3507 10.4644 8.57156 10.4645 -28.3196 GPRESSAVG: 4294000 24.5627 30.1713 8.77207 30.0898 -1.31389 10.14 8.40984 10.6715 -28.4883 TIMING: 4294000 CPU: 11725.9, 0.00257058/step Wall: 11725.9, 0.00257058/step, 0.50412 hours remaining, 208.621094 MB of memory in use. ENERGY: 4294000 594.7512 1747.2039 1735.9958 113.3999 -212852.0597 18332.8769 0.0000 0.0000 34377.3835 -155950.4485 298.1385 -190327.8321 -155863.3272 297.6468 66.1857 102.7792 559924.8601 -1.7671 -1.7465 PRESSURE: 4295000 -109.865 24.5121 150.88 24.5128 151.699 -101.582 150.881 -101.583 187.107 GPRESSURE: 4295000 -73.0643 42.0069 165.71 72.6027 215.117 -141.041 131.933 -104.047 204.933 PRESSAVG: 4295000 10.8708 -7.30871 -3.25246 -7.3087 1.34306 4.80563 -3.25251 4.80564 -13.1461 GPRESSAVG: 4295000 10.8228 -6.99113 -3.51349 -6.88315 1.01888 5.07231 -3.30879 4.7861 -12.9305 TIMING: 4295000 CPU: 11728.5, 0.0025737/step Wall: 11728.5, 0.0025737/step, 0.504016 hours remaining, 208.621094 MB of memory in use. ENERGY: 4295000 573.4481 1797.3223 1717.8194 107.6012 -212917.2459 18377.3594 0.0000 0.0000 34346.9796 -155996.7159 297.8748 -190343.6955 -155911.0629 297.5015 76.3139 115.6618 559617.7891 -0.3107 -0.3630 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 98.834 -50.8675 -46.3572 -50.8686 153.177 -295.693 -46.3574 -295.694 79.1458 GPRESSURE: 4296000 104.369 -71.0166 15.8756 -92.9665 243.571 -292.001 40.427 -376.758 95.2228 PRESSAVG: 4296000 -20.0267 16.7866 1.31493 16.7866 -4.17825 -33.4998 1.31488 -33.4999 5.83235 GPRESSAVG: 4296000 -19.97 15.9617 1.75989 17.0106 -4.41093 -33.7848 1.13639 -33.6253 5.89591 TIMING: 4296000 CPU: 11731.2, 0.00268921/step Wall: 11731.2, 0.00268921/step, 0.52589 hours remaining, 208.621094 MB of memory in use. ENERGY: 4296000 590.5442 1803.8210 1676.8990 93.7616 -213167.5159 18653.5022 0.0000 0.0000 34297.8577 -156051.1301 297.4488 -190348.9878 -155961.5779 297.0432 110.3855 147.7211 560743.9977 -6.1242 -6.1617 LDB: ============= START OF LOAD BALANCING ============== 11735.2 LDB: ============== END OF LOAD BALANCING =============== 11735.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11735.2 LDB: ============= START OF LOAD BALANCING ============== 11735.5 LDB: Largest compute 5843 load 0.023986 is 20.1% of average load 0.119047 LDB: Average compute 0.001340 is 1.1% of average load 0.119047 LDB: TIME 11735.5 LOAD: AVG 0.119047 MAX 0.157952 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209 MB LDB: TIME 11735.5 LOAD: AVG 0.119047 MAX 0.157952 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: TIME 11735.5 LOAD: AVG 0.119047 MAX 0.157952 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209 MB LDB: ============== END OF LOAD BALANCING =============== 11735.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11735.5 PRESSURE: 4297000 75.1802 -67.4194 116.84 -67.4188 134.719 -4.79863 116.84 -4.79652 -3.43909 GPRESSURE: 4297000 60.3096 10.7243 135.873 -108.856 212.519 3.19902 132.087 -23.7774 27.2995 PRESSAVG: 4297000 29.088 5.97571 0.590602 5.97566 -44.8873 1.96558 0.590596 1.96555 15.1898 GPRESSAVG: 4297000 29.2263 6.38043 0.100301 6.07986 -44.9478 2.14607 0.573236 1.92513 15.2415 TIMING: 4297000 CPU: 11733.8, 0.00259271/step Wall: 11733.8, 0.00259271/step, 0.506298 hours remaining, 207.851562 MB of memory in use. ENERGY: 4297000 633.0480 1771.5137 1703.3486 107.0406 -212442.8758 18232.9762 0.0000 0.0000 34389.3476 -155605.6011 298.2423 -189994.9486 -155518.1601 298.7021 68.8201 100.0429 559902.7714 -0.2032 -0.1600 PRESSURE: 4298000 82.8827 21.1287 70.1227 21.1276 20.5714 83.1307 70.1243 83.1315 155.456 GPRESSURE: 4298000 120.974 6.38799 54.7905 15.7956 75.3082 125.169 68.7466 121.624 160.007 PRESSAVG: 4298000 -18.4729 22.6634 -3.56817 22.6634 -1.38068 -20.1176 -3.56818 -20.1176 18.4332 GPRESSAVG: 4298000 -18.3703 23.2986 -3.81811 21.8335 -1.34434 -19.9711 -3.48733 -20.2358 18.5297 TIMING: 4298000 CPU: 11736.3, 0.00257481/step Wall: 11736.3, 0.00257481/step, 0.502089 hours remaining, 207.851562 MB of memory in use. ENERGY: 4298000 591.0755 1711.8847 1734.1792 102.7778 -212362.4198 18263.3621 0.0000 0.0000 34460.6459 -155498.4945 298.8606 -189959.1404 -155405.0608 298.5117 86.3034 118.7629 561025.6570 -0.4734 -0.3950 PRESSURE: 4299000 -166.799 -54.9106 -38.7852 -54.9088 -111.912 -62.0836 -38.7858 -62.0836 -274.96 GPRESSURE: 4299000 -109.189 -0.311405 1.09788 -109.801 -152.711 -4.11404 -18.3917 -100.949 -181.761 PRESSAVG: 4299000 -11.2306 20.6461 -12.1608 20.6461 -1.20469 8.68768 -12.1608 8.68767 17.8335 GPRESSAVG: 4299000 -11.2088 19.9332 -11.9354 21.2805 -1.14448 8.70497 -12.4464 9.27355 17.8997 TIMING: 4299000 CPU: 11738.9, 0.00257494/step Wall: 11738.9, 0.00257494/step, 0.501398 hours remaining, 207.851562 MB of memory in use. ENERGY: 4299000 589.2190 1761.8560 1726.2951 110.1262 -211832.2528 17872.4598 0.0000 0.0000 34459.7653 -155312.5314 298.8530 -189772.2966 -155214.9633 299.7121 -184.5571 -147.8871 561477.9610 1.7994 1.8488 PRESSURE: 4300000 20.5873 -2.09077 -253.273 -2.0897 62.1746 -18.7385 -253.272 -18.7395 25.4444 GPRESSURE: 4300000 66.3435 80.8656 -172.855 -23.1477 113.419 -28.1226 -355.987 37.9688 35.9092 PRESSAVG: 4300000 -8.21259 -9.1216 14.1416 -9.12165 16.9678 -15.0703 14.1416 -15.0703 2.12078 GPRESSAVG: 4300000 -8.23557 -9.11293 14.4112 -9.26467 17.0507 -15.4146 13.8407 -15.0023 2.11602 TIMING: 4300000 CPU: 11741.5, 0.0025652/step Wall: 11741.5, 0.0025652/step, 0.498789 hours remaining, 207.851562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4300000 589.4145 1798.8881 1730.0588 82.3352 -212312.3517 18359.0092 0.0000 0.0000 34486.6438 -155266.0021 299.0861 -189752.6459 -155168.7078 299.3421 36.0687 71.8907 561365.0661 3.6253 3.6437 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 ============== 11745.5 LDB: ============== END OF LOAD BALANCING =============== 11745.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11745.5 LDB: ============= START OF LOAD BALANCING ============== 11745.8 LDB: Largest compute 5843 load 0.021544 is 18.1% of average load 0.119157 LDB: Average compute 0.001331 is 1.1% of average load 0.119157 LDB: TIME 11745.8 LOAD: AVG 0.119157 MAX 0.159405 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.133 MB LDB: TIME 11745.8 LOAD: AVG 0.119157 MAX 0.159405 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: TIME 11745.8 LOAD: AVG 0.119157 MAX 0.159405 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11745.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11745.8 PRESSURE: 4301000 -63.4826 18.9924 -20.8734 18.9924 -261.92 70.115 -20.8738 70.1166 9.192 GPRESSURE: 4301000 -25.6182 76.1609 -63.7218 -24.4994 -203.334 0.202574 3.96942 150.202 11.0262 PRESSAVG: 4301000 23.2228 7.99906 -8.45696 7.99905 -15.2047 -10.357 -8.45698 -10.357 -10.8159 GPRESSAVG: 4301000 22.9566 7.7497 -8.23176 7.9509 -14.9006 -10.2479 -8.34022 -11.0162 -10.9471 TIMING: 4301000 CPU: 11744.1, 0.00260866/step Wall: 11744.1, 0.00260866/step, 0.506515 hours remaining, 208.421875 MB of memory in use. ENERGY: 4301000 610.1850 1777.7861 1731.4557 101.7993 -212166.7421 18263.1558 0.0000 0.0000 34429.9771 -155252.3832 298.5946 -189682.3603 -155152.9071 299.3694 -105.4034 -72.6419 562407.5028 -0.9326 -0.9637 PRESSURE: 4302000 -358.823 -84.6203 66.9754 -84.6196 62.8365 93.0613 66.9752 93.0622 -15.5822 GPRESSURE: 4302000 -331.136 -98.4051 207.453 -90.6796 83.7334 136.297 4.97541 1.83243 39.9285 PRESSAVG: 4302000 1.20609 -5.0584 -10.3071 -5.05843 16.52 -3.1941 -10.3071 -3.1941 -2.3654 GPRESSAVG: 4302000 1.32365 -5.10881 -10.5399 -5.48376 16.4265 -3.29999 -10.2225 -2.94514 -2.37391 TIMING: 4302000 CPU: 11746.7, 0.00257158/step Wall: 11746.7, 0.00257158/step, 0.498601 hours remaining, 208.421875 MB of memory in use. ENERGY: 4302000 591.1897 1843.9133 1731.3131 93.0585 -212106.0062 17969.1059 0.0000 0.0000 34650.0794 -155227.3465 300.5035 -189877.4258 -155127.1547 300.0009 -103.8563 -69.1580 562842.3069 5.1202 5.1254 PRESSURE: 4303000 -251.731 -200.887 -58.8954 -200.887 126.567 67.0236 -58.8959 67.023 190.36 GPRESSURE: 4303000 -175.885 -62.8328 -80.6316 -259.199 167.519 24.6462 -74.4569 38.6815 171.249 PRESSAVG: 4303000 -17.5839 -24.0599 -11.5827 -24.0599 8.8389 4.40116 -11.5827 4.40121 2.1405 GPRESSAVG: 4303000 -17.3397 -23.8584 -11.7457 -23.9449 8.65799 4.36633 -11.2303 4.49208 2.22716 TIMING: 4303000 CPU: 11749.2, 0.0025751/step Wall: 11749.2, 0.0025751/step, 0.498568 hours remaining, 208.421875 MB of memory in use. ENERGY: 4303000 590.1519 1803.8472 1740.7506 100.4420 -212151.4773 18146.2514 0.0000 0.0000 34564.2917 -155205.7426 299.7595 -189770.0343 -155108.1459 299.9042 21.7323 54.2944 562592.6287 -2.2015 -2.1515 PRESSURE: 4304000 175.695 -45.9708 -17.8024 -45.9712 33.9402 141.147 -17.8024 141.148 -64.4343 GPRESSURE: 4304000 217.928 31.5508 -28.0768 -57.6931 16.5973 187.771 18.0326 122.932 20.3549 PRESSAVG: 4304000 17.5069 -6.28534 -8.90664 -6.28534 -39.9622 14.3432 -8.90667 14.3432 58.8072 GPRESSAVG: 4304000 17.5419 -6.35385 -8.5899 -6.19917 -39.6615 14.4719 -9.46595 13.7504 58.7078 TIMING: 4304000 CPU: 11751.8, 0.00256066/step Wall: 11751.8, 0.00256066/step, 0.49506 hours remaining, 208.421875 MB of memory in use. ENERGY: 4304000 567.6744 1810.7326 1744.1598 103.8213 -212125.5633 18157.9869 0.0000 0.0000 34715.1145 -155026.0738 301.0675 -189741.1883 -154932.2803 299.5436 48.4003 84.9600 560228.5165 12.1173 12.1961 LDB: ============= START OF LOAD BALANCING ============== 11755.8 LDB: ============== END OF LOAD BALANCING =============== 11755.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11755.8 LDB: ============= START OF LOAD BALANCING ============== 11756.1 LDB: Largest compute 5843 load 0.023235 is 19.5% of average load 0.118993 LDB: Average compute 0.001333 is 1.1% of average load 0.118993 LDB: TIME 11756.1 LOAD: AVG 0.118993 MAX 0.161281 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.992 MB LDB: TIME 11756.1 LOAD: AVG 0.118993 MAX 0.161281 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: TIME 11756.1 LOAD: AVG 0.118993 MAX 0.161281 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: ============== END OF LOAD BALANCING =============== 11756.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11756.1 PRESSURE: 4305000 45.9773 72.5054 -72.0864 72.5058 -270.009 78.2507 -72.0865 78.2521 -61.0954 GPRESSURE: 4305000 71.086 106.739 -64.1708 46.6772 -196.838 78.8389 -84.613 1.26311 -64.218 PRESSAVG: 4305000 8.97897 17.2281 -39.2497 17.2281 -19.4115 17.3233 -39.2497 17.3234 13.9225 GPRESSAVG: 4305000 9.13576 16.9395 -39.2594 17.4758 -19.5693 17.6845 -39.0772 17.6737 13.8984 TIMING: 4305000 CPU: 11754.4, 0.0025917/step Wall: 11754.4, 0.0025917/step, 0.500342 hours remaining, 208.421875 MB of memory in use. ENERGY: 4305000 573.3062 1788.8859 1723.2254 96.5426 -212146.7226 18096.8314 0.0000 0.0000 34428.8567 -155439.0744 298.5849 -189867.9311 -155346.6710 299.3586 -95.0422 -63.3234 562624.2801 1.1633 1.1549 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 -119.771 -139.894 40.0449 -139.894 37.5936 63.4352 40.0446 63.4347 -172.29 GPRESSURE: 4306000 -66.506 -137.487 37.6832 -24.3874 65.1967 12.2001 0.652189 60.0791 -147.49 PRESSAVG: 4306000 21.2262 18.6759 12.1378 18.6759 0.0220625 -10.8254 12.1379 -10.8254 -4.94796 GPRESSAVG: 4306000 21.1495 19.0022 11.9784 18.9097 0.305569 -10.8071 12.4207 -11.1903 -4.81684 TIMING: 4306000 CPU: 11757, 0.00257911/step Wall: 11757, 0.00257911/step, 0.497194 hours remaining, 208.421875 MB of memory in use. ENERGY: 4306000 612.0404 1837.1951 1687.9068 97.6352 -212524.7986 18459.8288 0.0000 0.0000 34531.1396 -155299.0528 299.4719 -189830.1924 -155209.9426 299.4316 -84.8225 -49.5997 563571.4130 5.4334 5.5461 PRESSURE: 4307000 16.8993 -21.45 222.636 -21.4501 176.277 -214.098 222.634 -214.098 -196.83 GPRESSURE: 4307000 34.7456 -78.1771 177.139 18.1812 241.713 -213.505 191.073 -158.77 -181.1 PRESSAVG: 4307000 -0.744397 -56.6111 44.9516 -56.6111 -3.95517 -48.7248 44.9517 -48.7249 3.17576 GPRESSAVG: 4307000 -0.556057 -56.4878 44.7426 -56.821 -3.55472 -48.852 44.7734 -48.5155 2.96629 TIMING: 4307000 CPU: 11759.5, 0.00257105/step Wall: 11759.5, 0.00257105/step, 0.494927 hours remaining, 208.421875 MB of memory in use. ENERGY: 4307000 604.0546 1775.7646 1707.0889 89.8489 -212487.7765 18355.6491 0.0000 0.0000 34643.8642 -155311.5063 300.4496 -189955.3705 -155218.9763 299.4412 -1.2177 31.7861 562152.3345 -0.5079 -0.3815 PRESSURE: 4308000 -64.5511 -91.6216 -62.2902 -91.6212 154.711 -69.7165 -62.2893 -69.7165 43.6438 GPRESSURE: 4308000 22.2934 -51.5753 -28.4616 -75.7169 172.565 -115.239 -137.672 -68.3009 30.3815 PRESSAVG: 4308000 10.2957 -10.0467 34.2379 -10.0467 -12.3707 -17.3151 34.2379 -17.3151 14.5132 GPRESSAVG: 4308000 10.3665 -10.3831 33.9605 -9.92586 -12.3909 -17.5482 33.9541 -16.6394 14.3353 TIMING: 4308000 CPU: 11762.1, 0.00256796/step Wall: 11762.1, 0.00256796/step, 0.493619 hours remaining, 208.421875 MB of memory in use. ENERGY: 4308000 597.2642 1793.1268 1725.1580 93.6273 -212452.9594 18313.9480 0.0000 0.0000 34629.4288 -155300.4064 300.3244 -189929.8352 -155214.3236 299.4022 44.6012 75.0800 561822.4484 4.1460 4.1036 LDB: ============= START OF LOAD BALANCING ============== 11766.1 LDB: ============== END OF LOAD BALANCING =============== 11766.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11766.1 LDB: ============= START OF LOAD BALANCING ============== 11766.4 LDB: Largest compute 5843 load 0.023546 is 19.8% of average load 0.119152 LDB: Average compute 0.001327 is 1.1% of average load 0.119152 LDB: TIME 11766.4 LOAD: AVG 0.119152 MAX 0.16126 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 11766.4 LOAD: AVG 0.119152 MAX 0.16126 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 11766.4 LOAD: AVG 0.119152 MAX 0.16126 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11766.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11766.4 PRESSURE: 4309000 -93.406 -100.511 -7.43683 -100.512 -119.952 -100.426 -7.43588 -100.425 -123.11 GPRESSURE: 4309000 -16.6817 -35.6239 60.8086 -82.7189 -144.897 -95.3229 24.0765 -25.7449 -88.4001 PRESSAVG: 4309000 -29.2715 -5.52693 -6.56014 -5.52695 1.26367 -4.57569 -6.56014 -4.57562 32.2901 GPRESSAVG: 4309000 -29.37 -5.28592 -6.08722 -5.23191 1.18988 -4.5047 -6.55499 -5.19981 32.5084 TIMING: 4309000 CPU: 11764.7, 0.00258618/step Wall: 11764.7, 0.00258618/step, 0.496403 hours remaining, 208.421875 MB of memory in use. ENERGY: 4309000 631.4571 1821.8733 1733.1070 101.1441 -212562.6963 18228.0820 0.0000 0.0000 34772.2953 -155274.7376 301.5634 -190047.0329 -155185.3437 299.9026 -112.1560 -83.3261 561263.8820 1.4274 1.4428 PRESSURE: 4310000 487.719 59.6518 -10.7396 59.6511 136.118 139.207 -10.7397 139.206 345.442 GPRESSURE: 4310000 512.242 -58.9833 16.794 89.1655 167.749 88.4735 -26.8259 117.017 368.066 PRESSAVG: 4310000 -1.55158 12.1615 27.8691 12.1615 22.0547 -9.55825 27.8691 -9.55827 -18.3693 GPRESSAVG: 4310000 -1.65409 11.965 27.7301 11.8711 21.8494 -9.52685 28.1654 -9.31576 -18.1117 TIMING: 4310000 CPU: 11767.3, 0.00257574/step Wall: 11767.3, 0.00257574/step, 0.493683 hours remaining, 208.625000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4310000 598.1313 1837.6144 1735.4872 111.2967 -212869.2870 18621.1616 0.0000 0.0000 34537.2389 -155428.3568 299.5248 -189965.5958 -155341.4849 299.5042 323.0932 349.3521 559537.7678 0.7113 0.6946 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 381.102 34.5717 -64.9905 34.5722 40.7115 -80.586 -64.9915 -80.587 -111.713 GPRESSURE: 4311000 391.966 54.0843 -18.2898 94.4275 79.3869 -97.6352 -65.3709 -48.3006 -72.7774 PRESSAVG: 4311000 -30.1856 14.0599 17.6193 14.0599 54.8152 8.31907 17.6193 8.31907 -2.52732 GPRESSAVG: 4311000 -30.2228 14.2184 17.6493 14.0369 54.9325 8.12066 17.4665 8.44144 -2.49866 TIMING: 4311000 CPU: 11769.9, 0.00264951/step Wall: 11769.9, 0.00264951/step, 0.507087 hours remaining, 208.625000 MB of memory in use. ENERGY: 4311000 588.7658 1783.2702 1698.9204 100.4127 -212262.3680 18402.8863 0.0000 0.0000 34424.3356 -155263.7770 298.5457 -189688.1126 -155165.7432 299.7956 103.3669 132.8585 562052.6178 7.3674 7.4037 PRESSURE: 4312000 -187.887 200.223 45.3822 200.223 -41.6315 -90.7735 45.382 -90.7739 80.7718 GPRESSURE: 4312000 -110.683 186.848 36.7263 162.204 -38.2484 -10.0528 99.4837 -68.3415 96.582 PRESSAVG: 4312000 -19.296 4.6874 11.2459 4.68742 19.8861 17.2646 11.2459 17.2645 0.604654 GPRESSAVG: 4312000 -19.3018 4.68561 11.2173 4.348 20.0207 17.4968 11.454 17.1416 0.597845 TIMING: 4312000 CPU: 11772.5, 0.00256218/step Wall: 11772.5, 0.00256218/step, 0.489661 hours remaining, 208.625000 MB of memory in use. ENERGY: 4312000 563.9250 1790.6726 1710.5544 99.3838 -212227.8647 18290.2617 0.0000 0.0000 34373.9167 -155399.1504 298.1084 -189773.0671 -155304.1579 299.1035 -49.5823 -17.4499 561890.6057 0.3982 0.4389 LDB: ============= START OF LOAD BALANCING ============== 11776.5 LDB: ============== END OF LOAD BALANCING =============== 11776.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11776.5 LDB: ============= START OF LOAD BALANCING ============== 11776.8 LDB: Largest compute 5843 load 0.023530 is 19.8% of average load 0.119123 LDB: Average compute 0.001337 is 1.1% of average load 0.119123 LDB: TIME 11776.8 LOAD: AVG 0.119123 MAX 0.160805 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.418 MB LDB: TIME 11776.8 LOAD: AVG 0.119123 MAX 0.160805 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.418 MB LDB: TIME 11776.8 LOAD: AVG 0.119123 MAX 0.160805 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.418 MB LDB: ============== END OF LOAD BALANCING =============== 11776.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11776.8 PRESSURE: 4313000 182.332 -76.6242 -91.9585 -76.6248 149.821 23.1973 -91.9577 23.1966 -25.9819 GPRESSURE: 4313000 217.209 -82.5649 -135.35 23.3242 224.467 9.19602 -132.294 5.45184 -28.9624 PRESSAVG: 4313000 -6.85186 3.51382 -4.53139 3.51378 -7.88089 23.0564 -4.53138 23.0564 10.9941 GPRESSAVG: 4313000 -6.66761 3.75717 -4.13801 3.69426 -7.80794 23.0428 -5.19659 22.9271 10.6249 TIMING: 4313000 CPU: 11775.1, 0.00257675/step Wall: 11775.1, 0.00257675/step, 0.49173 hours remaining, 209.132812 MB of memory in use. ENERGY: 4313000 608.2477 1770.3816 1736.0410 101.8897 -212308.1336 18379.7843 0.0000 0.0000 34548.5521 -155163.2371 299.6230 -189711.7892 -155075.5542 299.9276 102.0570 137.5713 560641.8685 -1.2462 -1.2835 PRESSURE: 4314000 -207.227 -24.0529 82.0277 -24.0538 12.5901 -132.727 82.0267 -132.726 -102.519 GPRESSURE: 4314000 -212.016 -93.8344 42.238 71.4406 27.205 -67.7866 134.689 -166.89 -13.6471 PRESSAVG: 4314000 -12.0594 -0.302072 -27.1232 -0.302085 18.3259 -10.4538 -27.1232 -10.4538 2.31229 GPRESSAVG: 4314000 -12.1027 -0.249425 -27.4218 -0.483051 17.9887 -10.299 -27.1795 -10.1406 2.50192 TIMING: 4314000 CPU: 11777.6, 0.0025634/step Wall: 11777.6, 0.0025634/step, 0.488471 hours remaining, 209.132812 MB of memory in use. ENERGY: 4314000 571.8546 1781.2967 1736.4552 105.7854 -212221.8218 18209.8081 0.0000 0.0000 34532.4510 -155284.1707 299.4833 -189816.6217 -155192.7112 299.7830 -99.0522 -66.1529 563042.7193 2.8596 2.7960 PRESSURE: 4315000 72.3275 22.9362 -31.9304 22.936 -104.145 -37.6538 -31.9296 -37.6546 -66.174 GPRESSURE: 4315000 82.5733 140.753 -18.136 -28.3773 -82.6005 7.13348 -3.64133 -45.2834 -7.08987 PRESSAVG: 4315000 -16.8856 22.7189 -27.86 22.7189 19.9999 -43.9877 -27.8599 -43.9877 -3.06262 GPRESSAVG: 4315000 -16.9599 22.9016 -28.0067 23.2349 20.1079 -44.1563 -27.671 -43.9235 -3.29205 TIMING: 4315000 CPU: 11780.2, 0.00256238/step Wall: 11780.2, 0.00256238/step, 0.487563 hours remaining, 209.132812 MB of memory in use. ENERGY: 4315000 598.4141 1830.2149 1751.1158 104.7785 -212559.1359 18371.0950 0.0000 0.0000 34447.8955 -155455.6222 298.7500 -189903.5177 -155355.7590 299.3396 -32.6638 -2.3724 562640.7290 0.0172 -0.0480 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4315000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4315000 WRITING COORDINATES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4316000 -154.806 -41.274 266.546 -41.2749 187.007 70.6388 266.545 70.6391 -346.913 GPRESSURE: 4316000 -98.7648 -68.0725 346.084 -48.0546 211.765 86.1647 202.519 91.9939 -316.731 PRESSAVG: 4316000 5.68816 14.1228 1.6029 14.1228 -1.5682 -6.82312 1.60292 -6.82315 2.14945 GPRESSAVG: 4316000 5.61908 14.1099 1.52037 13.7379 -1.67392 -7.26888 1.89636 -6.7813 2.36232 TIMING: 4316000 CPU: 11782.8, 0.00259389/step Wall: 11782.8, 0.00259389/step, 0.492838 hours remaining, 209.257812 MB of memory in use. ENERGY: 4316000 572.0012 1788.6443 1726.3215 98.8833 -212299.4471 18017.4127 0.0000 0.0000 34576.0647 -155520.1193 299.8616 -190096.1840 -155416.9104 298.9218 -104.9038 -67.9102 560327.3000 2.0898 2.1025 LDB: ============= START OF LOAD BALANCING ============== 11786.8 LDB: ============== END OF LOAD BALANCING =============== 11786.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11786.8 LDB: ============= START OF LOAD BALANCING ============== 11787.1 LDB: Largest compute 5843 load 0.025255 is 21.2% of average load 0.119079 LDB: Average compute 0.001344 is 1.1% of average load 0.119079 LDB: TIME 11787.1 LOAD: AVG 0.119079 MAX 0.161282 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.672 MB LDB: TIME 11787.1 LOAD: AVG 0.119079 MAX 0.161282 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: TIME 11787.1 LOAD: AVG 0.119079 MAX 0.161282 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.871 MB LDB: ============== END OF LOAD BALANCING =============== 11787.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11787.1 PRESSURE: 4317000 0.695613 -13.8277 104.054 -13.8276 -49.0831 184.053 104.053 184.053 -30.6938 GPRESSURE: 4317000 -2.40768 23.7996 108.296 -34.713 28.7824 159.458 81.7865 200.453 -21.3489 PRESSAVG: 4317000 26.5937 16.8942 2.22584 16.8942 -40.7235 -49.0234 2.22581 -49.0234 25.2559 GPRESSAVG: 4317000 26.9305 16.8742 2.00343 17.2849 -40.678 -48.5689 2.14358 -49.1601 24.9752 TIMING: 4317000 CPU: 11785.4, 0.00257718/step Wall: 11785.4, 0.00257718/step, 0.488948 hours remaining, 208.421875 MB of memory in use. ENERGY: 4317000 580.6120 1766.3774 1720.6216 98.3470 -212105.3024 18180.6138 0.0000 0.0000 34302.7955 -155455.9350 297.4916 -189758.7305 -155356.9634 299.3727 -26.3604 1.6753 562885.1138 3.7087 3.7425 PRESSURE: 4318000 149.526 85.215 13.2583 85.2153 248.897 1.55374 13.2586 1.55461 36.3857 GPRESSURE: 4318000 181.099 59.6195 19.4548 111.805 263.722 -84.4564 -55.8317 -7.59584 79.2381 PRESSAVG: 4318000 12.0593 -11.5438 16.8181 -11.5439 1.24877 -0.0662026 16.8181 -0.0662324 -22.9234 GPRESSAVG: 4318000 11.8261 -11.4038 16.6972 -12.1148 1.44877 -0.20735 16.9314 -0.251384 -22.8378 TIMING: 4318000 CPU: 11787.9, 0.00257058/step Wall: 11787.9, 0.00257058/step, 0.486983 hours remaining, 208.621094 MB of memory in use. ENERGY: 4318000 601.6869 1836.9242 1734.9725 111.1041 -212176.5939 18379.9721 0.0000 0.0000 34309.1640 -155202.7701 297.5469 -189511.9341 -155108.7567 299.2123 144.9363 174.6865 562039.3470 -3.2051 -3.1876 PRESSURE: 4319000 -74.5712 -28.709 146.62 -28.7085 -143.71 48.3376 146.621 48.3382 55.8358 GPRESSURE: 4319000 -49.6464 28.5985 130.879 -45.2568 -122.852 -16.1585 92.3599 56.9046 118.43 PRESSAVG: 4319000 3.91594 -36.4177 12.9279 -36.4177 15.9208 -7.2958 12.9279 -7.29584 -11.2934 GPRESSAVG: 4319000 4.1773 -36.2812 13.1532 -36.0478 15.7477 -7.22478 12.777 -7.33001 -11.4897 TIMING: 4319000 CPU: 11790.5, 0.00255642/step Wall: 11790.5, 0.00255642/step, 0.48359 hours remaining, 208.621094 MB of memory in use. ENERGY: 4319000 610.7965 1768.8375 1718.8804 95.3879 -212318.2032 18186.2911 0.0000 0.0000 34481.1305 -155456.8793 299.0382 -189938.0098 -155361.4093 298.7424 -54.1484 -18.0228 560397.8713 2.8478 2.8118 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4320000 WRITING COORDINATES TO RESTART FILE AT STEP 4320000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4320000 -19.0501 160.475 -11.3106 160.476 16.6459 -12.0642 -11.3099 -12.065 13.4952 GPRESSURE: 4320000 7.02909 171.84 33.8994 171.409 12.9519 -59.3933 3.11096 68.3849 90.1069 PRESSAVG: 4320000 -37.8281 -10.0072 12.3142 -10.0073 15.7317 7.81694 12.3142 7.81695 20.3689 GPRESSAVG: 4320000 -38.1858 -10.0262 12.2359 -9.61555 15.5331 7.80032 11.9583 7.88692 20.865 TIMING: 4320000 CPU: 11793, 0.00256824/step Wall: 11793, 0.00256824/step, 0.485112 hours remaining, 208.621094 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: 4320000 614.1071 1794.8526 1729.4425 98.9966 -212126.4819 18163.2163 0.0000 0.0000 34376.3134 -155349.5532 298.1292 -189725.8666 -155262.4130 299.5752 3.6970 36.6960 561004.2073 -0.5759 -0.5959 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4320000 WRITING VELOCITIES TO RESTART FILE AT STEP 4320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11797.1 LDB: ============== END OF LOAD BALANCING =============== 11797.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11797.1 LDB: ============= START OF LOAD BALANCING ============== 11797.3 LDB: Largest compute 5843 load 0.021646 is 18.2% of average load 0.119070 LDB: Average compute 0.001337 is 1.1% of average load 0.119070 LDB: TIME 11797.3 LOAD: AVG 0.11907 MAX 0.160172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.488 MB LDB: TIME 11797.3 LOAD: AVG 0.11907 MAX 0.160172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: TIME 11797.3 LOAD: AVG 0.11907 MAX 0.160172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.562 MB LDB: ============== END OF LOAD BALANCING =============== 11797.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11797.3 PRESSURE: 4321000 -207.13 92.085 50.0576 92.0847 -227.028 88.1057 50.0571 88.1051 37.0673 GPRESSURE: 4321000 -135.503 47.3667 42.3814 120.09 -193.36 50.2084 28.6448 135.898 28.2129 PRESSAVG: 4321000 -4.69552 18.9387 -8.67219 18.9387 4.97757 -9.11435 -8.67223 -9.11438 -7.75801 GPRESSAVG: 4321000 -4.7098 18.599 -8.94775 18.3448 5.35578 -8.86142 -8.59948 -9.11098 -7.91624 TIMING: 4321000 CPU: 11795.6, 0.00257579/step Wall: 11795.6, 0.00257579/step, 0.485824 hours remaining, 208.875000 MB of memory in use. ENERGY: 4321000 600.5575 1792.7402 1728.8026 102.9267 -212398.4118 18163.5656 0.0000 0.0000 34600.2307 -155409.5885 300.0711 -190009.8192 -155328.2518 299.2196 -132.3635 -100.2169 562225.8060 -2.4920 -2.4234 PRESSURE: 4322000 -109.404 -157.054 78.3131 -157.054 -80.185 -40.2836 78.3128 -40.2848 -160.811 GPRESSURE: 4322000 -72.165 -115.131 58.9378 -58.793 3.00247 -13.4619 44.9033 -5.94817 -186.05 PRESSAVG: 4322000 -19.4498 -1.40802 2.41381 -1.40801 -10.9782 16.1987 2.41381 16.1987 25.5016 GPRESSAVG: 4322000 -19.6589 -0.875007 2.48613 -1.33628 -10.8573 15.416 2.76881 16.0215 25.3845 TIMING: 4322000 CPU: 11798.2, 0.00256206/step Wall: 11798.2, 0.00256206/step, 0.482522 hours remaining, 208.875000 MB of memory in use. ENERGY: 4322000 625.0151 1705.3639 1736.3000 94.8210 -212274.2102 18154.8625 0.0000 0.0000 34501.7237 -155456.1239 299.2168 -189957.8476 -155359.5939 298.9926 -116.8001 -85.0709 562624.0988 -1.6421 -1.7106 PRESSURE: 4323000 -195.95 85.9827 -42.327 85.9829 -71.1932 68.6662 -42.327 68.6677 -308.561 GPRESSURE: 4323000 -160.341 51.7941 -111.769 134.495 18.6984 34.4647 -67.7186 2.61311 -322.742 PRESSAVG: 4323000 24.3381 -48.8836 -4.07019 -48.8835 -41.378 2.65897 -4.07021 2.65898 23.4501 GPRESSAVG: 4323000 24.4874 -49.222 -3.8305 -48.8445 -41.4065 3.41164 -4.31171 2.87037 23.4275 TIMING: 4323000 CPU: 11800.7, 0.00254987/step Wall: 11800.7, 0.00254987/step, 0.479517 hours remaining, 208.875000 MB of memory in use. ENERGY: 4323000 613.4522 1842.9775 1734.5082 92.9933 -212108.5873 18043.4694 0.0000 0.0000 34310.4997 -155470.6871 297.5584 -189781.1868 -155378.9205 298.6617 -191.9015 -154.7947 562534.2389 2.1367 2.1694 PRESSURE: 4324000 87.1468 -36.6925 -61.0328 -36.6929 176.156 -147.716 -61.0327 -147.715 -99.7627 GPRESSURE: 4324000 88.186 16.6922 -75.1852 -66.6632 235.969 -116.055 -11.8864 -96.918 -61.4281 PRESSAVG: 4324000 10.3284 23.7556 -6.9788 23.7556 21.2502 -5.63738 -6.97881 -5.63731 -26.5332 GPRESSAVG: 4324000 10.2375 23.8183 -7.58205 23.6458 21.3022 -6.04831 -6.59784 -5.47948 -26.5758 TIMING: 4324000 CPU: 11803.3, 0.00256719/step Wall: 11803.3, 0.00256719/step, 0.48206 hours remaining, 208.875000 MB of memory in use. ENERGY: 4324000 606.0821 1849.5132 1722.8951 110.9213 -212380.6310 18416.7599 0.0000 0.0000 34407.4193 -155267.0401 298.3990 -189674.4594 -155176.4009 299.6333 54.5135 87.5758 561779.6409 1.6818 1.6547 LDB: ============= START OF LOAD BALANCING ============== 11807.3 LDB: ============== END OF LOAD BALANCING =============== 11807.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11807.3 LDB: ============= START OF LOAD BALANCING ============== 11807.6 LDB: Largest compute 5843 load 0.021253 is 17.9% of average load 0.119039 LDB: Average compute 0.001336 is 1.1% of average load 0.119039 LDB: TIME 11807.6 LOAD: AVG 0.119039 MAX 0.162029 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.879 MB LDB: TIME 11807.6 LOAD: AVG 0.119039 MAX 0.162029 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: TIME 11807.6 LOAD: AVG 0.119039 MAX 0.162029 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.934 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11807.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11807.6 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: 4325000 43.2074 104.275 -46.5297 104.275 83.1782 -44.4064 -46.5296 -44.406 -184.432 GPRESSURE: 4325000 82.1376 117.643 10.9087 63.1977 129.117 -35.6859 -30.3052 -93.5482 -171.364 PRESSAVG: 4325000 3.30536 13.9302 18.8813 13.9302 -7.00653 13.4752 18.8813 13.4752 -1.96066 GPRESSAVG: 4325000 3.27657 13.9429 19.0111 14.3339 -7.04993 13.643 18.7078 13.6009 -1.93147 TIMING: 4325000 CPU: 11805.9, 0.00262974/step Wall: 11805.9, 0.00262974/step, 0.493076 hours remaining, 212.285156 MB of memory in use. ENERGY: 4325000 581.5607 1789.9506 1721.4187 88.1712 -212075.5591 18079.6518 0.0000 0.0000 34317.2204 -155497.5856 297.6167 -189814.8060 -155407.6864 299.1937 -19.3487 13.2969 561468.4263 -1.8873 -1.9016 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4325000 PRESSURE: 4326000 -97.0195 -56.3297 93.9933 -56.3304 -150.613 63.4461 93.9944 63.4453 31.3504 GPRESSURE: 4326000 -43.6799 -49.9241 92.2279 1.34289 -120.974 74.2691 123.186 71.9553 46.4397 PRESSAVG: 4326000 -16.6551 -1.73977 28.7513 -1.73977 -5.51655 13.4187 28.7514 13.4187 24.9374 GPRESSAVG: 4326000 -16.2304 -1.85905 28.9057 -1.67247 -5.46121 13.2458 28.4304 13.5345 24.8912 TIMING: 4326000 CPU: 11808.5, 0.00256174/step Wall: 11808.5, 0.00256174/step, 0.479615 hours remaining, 212.285156 MB of memory in use. ENERGY: 4326000 618.6899 1779.5610 1706.3314 109.3743 -212624.2635 18387.3467 0.0000 0.0000 34550.5414 -155472.4190 299.6402 -190022.9604 -155376.7589 299.1559 -72.0939 -39.4046 563169.9798 0.9219 1.0665 PRESSURE: 4327000 -76.6373 -18.1091 102.532 -18.109 2.4439 -138.395 102.531 -138.394 -19.7474 GPRESSURE: 4327000 -44.0131 40.4755 10.7258 5.12865 45.9081 -100.835 211.502 -119.031 6.19847 PRESSAVG: 4327000 -35.1625 6.02638 -8.39451 6.02637 -16.0352 32.4305 -8.3945 32.4304 50.2828 GPRESSAVG: 4327000 -35.2841 6.2949 -8.40686 6.10673 -15.8413 32.2169 -8.4705 32.5588 50.1754 TIMING: 4327000 CPU: 11811.1, 0.0025576/step Wall: 11811.1, 0.0025576/step, 0.478128 hours remaining, 212.285156 MB of memory in use. ENERGY: 4327000 624.9132 1773.7511 1731.4722 89.6970 -212497.0981 18292.0905 0.0000 0.0000 34617.0185 -155368.1556 300.2167 -189985.1741 -155276.1211 299.0282 -31.3136 2.6978 561676.7267 -0.3049 -0.3167 PRESSURE: 4328000 57.7538 67.9185 -11.5419 67.9177 -90.9954 -5.23034 -11.5429 -5.22935 -11.7291 GPRESSURE: 4328000 39.5289 17.9894 -34.3232 123.409 -30.3157 169.138 -30.4257 -100.555 44.1697 PRESSAVG: 4328000 -4.63864 48.3032 8.59903 48.3032 14.229 -14.2144 8.59902 -14.2144 7.29885 GPRESSAVG: 4328000 -4.51349 47.9637 8.78955 48.238 14.0872 -13.6327 9.17221 -14.3639 7.3773 TIMING: 4328000 CPU: 11813.6, 0.00255717/step Wall: 11813.6, 0.00255717/step, 0.477338 hours remaining, 212.285156 MB of memory in use. ENERGY: 4328000 594.6542 1805.8807 1729.7081 100.4833 -211967.4099 18052.2513 0.0000 0.0000 34565.4464 -155118.9859 299.7695 -189684.4323 -155023.1140 299.3425 -14.9902 17.7943 561361.6054 5.6297 5.6503 LDB: ============= START OF LOAD BALANCING ============== 11817.6 LDB: ============== END OF LOAD BALANCING =============== 11817.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11817.6 LDB: ============= START OF LOAD BALANCING ============== 11817.9 LDB: Largest compute 5830 load 0.022069 is 18.5% of average load 0.119075 LDB: Average compute 0.001335 is 1.1% of average load 0.119075 LDB: TIME 11817.9 LOAD: AVG 0.119075 MAX 0.160307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 11817.9 LOAD: AVG 0.119075 MAX 0.160307 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: TIME 11817.9 LOAD: AVG 0.119075 MAX 0.160307 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: ============== END OF LOAD BALANCING =============== 11817.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11817.9 PRESSURE: 4329000 23.5303 -79.0227 48.0586 -79.0228 12.3594 -69.3331 48.059 -69.3321 131.72 GPRESSURE: 4329000 47.0636 -179.735 70.9609 -35.3641 -0.068219 -32.5118 52.5737 -78.8557 217.187 PRESSAVG: 4329000 -22.8274 4.23921 -15.5546 4.23923 -0.291624 -1.22099 -15.5546 -1.22097 17.8471 GPRESSAVG: 4329000 -22.9655 4.76393 -15.6882 4.2074 -0.355469 -1.86985 -15.7651 -1.02382 17.8625 TIMING: 4329000 CPU: 11816.2, 0.00256413/step Wall: 11816.2, 0.00256414/step, 0.477926 hours remaining, 208.363281 MB of memory in use. ENERGY: 4329000 615.6737 1801.8973 1741.0676 106.6218 -211717.1295 18202.8195 0.0000 0.0000 34429.1452 -154819.9045 298.5874 -189249.0497 -154727.0138 299.6457 55.8700 88.0610 561965.7001 -1.7573 -1.8195 PRESSURE: 4330000 121.03 -257.718 105.485 -257.718 36.3543 51.37 105.486 51.3686 -215.048 GPRESSURE: 4330000 166.529 -287.888 62.9968 -297.505 9.16979 78.1708 117.582 47.0244 -131.995 PRESSAVG: 4330000 22.2426 -10.9415 16.7402 -10.9415 13.1572 9.2451 16.7402 9.24507 -28.0534 GPRESSAVG: 4330000 22.328 -11.2885 16.8191 -10.781 12.6953 9.41778 17.0397 9.12107 -27.9388 TIMING: 4330000 CPU: 11818.7, 0.00255732/step Wall: 11818.7, 0.00255732/step, 0.475945 hours remaining, 208.566406 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: 4330000 608.6891 1798.5317 1710.4710 87.4350 -212842.8683 18458.8698 0.0000 0.0000 34463.1275 -155715.7443 298.8821 -190178.8718 -155625.1546 299.3119 -19.2213 14.5676 563483.3693 2.4488 2.3615 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 148.55 -24.2236 70.0531 -24.2238 91.1651 196.977 70.0542 196.978 -59.5911 GPRESSURE: 4331000 179.091 -87.7364 80.2417 -86.5231 106.557 235.916 42.9883 73.7062 -15.0737 PRESSAVG: 4331000 -18.956 35.6492 13.7762 35.6492 -6.51107 -11.3733 13.7761 -11.3732 32.4714 GPRESSAVG: 4331000 -19.0851 35.4145 13.9456 35.5682 -6.31039 -11.4877 13.5181 -11.8639 32.3073 TIMING: 4331000 CPU: 11821.3, 0.00260486/step Wall: 11821.3, 0.00260486/step, 0.484069 hours remaining, 208.691406 MB of memory in use. ENERGY: 4331000 591.2694 1793.8106 1710.3919 103.4275 -212684.4254 18300.8012 0.0000 0.0000 34571.2209 -155613.5037 299.8196 -190184.7247 -155518.1466 298.0776 60.0413 90.1914 559674.0415 2.3348 2.3039 PRESSURE: 4332000 -203.031 68.9002 68.9852 68.9009 -233.014 24.4803 68.9843 24.4824 -55.0897 GPRESSURE: 4332000 -118.832 103.688 80.2989 82.2697 -227.806 42.209 49.6591 70.4994 -53.2585 PRESSAVG: 4332000 44.8393 -30.4817 -9.73912 -30.4818 -14.2428 22.0664 -9.73915 22.0663 -12.776 GPRESSAVG: 4332000 45.2547 -30.3484 -9.39195 -30.4463 -14.6805 22.3237 -9.76604 22.2477 -12.7011 TIMING: 4332000 CPU: 11823.9, 0.00256054/step Wall: 11823.9, 0.00256054/step, 0.475122 hours remaining, 208.691406 MB of memory in use. ENERGY: 4332000 585.0456 1786.1279 1723.4610 113.1897 -212203.0012 18080.8949 0.0000 0.0000 34328.5528 -155585.7293 297.7150 -189914.2820 -155489.8074 299.0681 -163.7115 -133.2987 561424.3046 5.9402 5.9577 LDB: ============= START OF LOAD BALANCING ============== 11827.9 LDB: ============== END OF LOAD BALANCING =============== 11827.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11827.9 LDB: ============= START OF LOAD BALANCING ============== 11828.2 LDB: Largest compute 5830 load 0.020964 is 17.6% of average load 0.119126 LDB: Average compute 0.001326 is 1.1% of average load 0.119126 LDB: TIME 11828.2 LOAD: AVG 0.119126 MAX 0.161433 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.645 MB LDB: TIME 11828.2 LOAD: AVG 0.119126 MAX 0.161433 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: TIME 11828.2 LOAD: AVG 0.119126 MAX 0.161433 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11828.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11828.2 PRESSURE: 4333000 244.883 82.6013 -6.72882 82.5995 147.142 11.312 -6.7291 11.3119 -321.616 GPRESSURE: 4333000 285.9 107.491 -85.9963 27.7599 129.004 12.4909 -21.1021 28.0939 -247.492 PRESSAVG: 4333000 33.7258 5.52179 -8.99596 5.52181 -42.1905 20.3733 -8.99595 20.3733 20.8758 GPRESSAVG: 4333000 33.9485 5.56333 -9.60464 5.63276 -41.8304 20.5519 -8.50873 20.1167 20.3853 TIMING: 4333000 CPU: 11826.5, 0.00257625/step Wall: 11826.5, 0.00257625/step, 0.477322 hours remaining, 209.386719 MB of memory in use. ENERGY: 4333000 603.2500 1813.4375 1731.5327 88.9943 -212543.0652 18188.5129 0.0000 0.0000 34664.2532 -155453.0845 300.6264 -190117.3377 -155362.4151 298.7415 23.4698 55.8037 561561.8760 4.1370 4.1678 PRESSURE: 4334000 -34.8961 -76.5294 180.832 -76.5294 -159.931 -132.886 180.832 -132.886 47.1586 GPRESSURE: 4334000 -32.3104 -34.0354 160.27 -84.3982 -142.9 -151.725 140.477 -131.37 126.539 PRESSAVG: 4334000 8.96355 -23.3951 6.13207 -23.3951 -41.8528 11.2311 6.13208 11.2311 27.0231 GPRESSAVG: 4334000 9.08286 -23.5044 6.41384 -23.5093 -42.0541 10.775 5.98556 11.5174 27.3331 TIMING: 4334000 CPU: 11829, 0.00255781/step Wall: 11829, 0.00255781/step, 0.473195 hours remaining, 209.589844 MB of memory in use. ENERGY: 4334000 587.6130 1774.2761 1697.4296 87.6797 -212229.8068 18049.7584 0.0000 0.0000 34487.3930 -155545.6571 299.0926 -190033.0500 -155448.1031 299.0383 -49.2227 -16.2241 561036.2777 -1.9554 -1.8794 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4335000 WRITING COORDINATES TO RESTART FILE AT STEP 4335000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4335000 -111.588 -117.814 49.518 -117.813 -247.238 -39.86 49.518 -39.8596 -43.4358 GPRESSURE: 4335000 -86.4204 -188.956 83.2022 -114.798 -242.175 -37.183 109.511 -60.3167 20.3284 PRESSAVG: 4335000 -6.39303 24.6918 15.5553 24.6918 -13.1285 -15.4857 15.5553 -15.4857 41.0165 GPRESSAVG: 4335000 -6.37514 24.5726 15.8364 24.8721 -12.7327 -15.2244 15.3283 -15.4231 41.0649 TIMING: 4335000 CPU: 11831.6, 0.00257045/step Wall: 11831.6, 0.00257045/step, 0.47482 hours remaining, 209.589844 MB of memory in use. ENERGY: 4335000 614.6988 1762.4028 1689.0201 104.0504 -212138.0205 17985.2420 0.0000 0.0000 34500.7390 -155481.8673 299.2083 -189982.6063 -155382.7565 299.3161 -134.0874 -102.7555 562735.3303 7.1650 7.3190 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4335000 WRITING VELOCITIES TO RESTART FILE AT STEP 4335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4336000 -105.797 68.9914 -62.4675 68.9906 -102.329 10.4236 -62.4679 10.423 -376.254 GPRESSURE: 4336000 -105.533 105.33 -49.672 31.1974 -102.031 17.0918 4.36508 65.727 -280.999 PRESSAVG: 4336000 -8.56633 9.88201 12.1867 9.88199 8.23662 18.915 12.1867 18.915 19.5352 GPRESSAVG: 4336000 -8.53046 9.90049 11.8776 9.98874 8.38316 19.1045 12.4139 18.2633 19.6661 TIMING: 4336000 CPU: 11834.2, 0.00256422/step Wall: 11834.2, 0.00256422/step, 0.472955 hours remaining, 209.589844 MB of memory in use. ENERGY: 4336000 594.9055 1754.3445 1761.0249 101.5207 -211804.8245 17785.3080 0.0000 0.0000 34453.8203 -155353.9006 298.8014 -189807.7209 -155256.1667 298.6653 -194.7934 -162.8544 562267.3635 6.4018 6.5063 LDB: ============= START OF LOAD BALANCING ============== 11838.2 LDB: ============== END OF LOAD BALANCING =============== 11838.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11838.2 LDB: ============= START OF LOAD BALANCING ============== 11838.5 LDB: Largest compute 5843 load 0.020901 is 17.5% of average load 0.119101 LDB: Average compute 0.001329 is 1.1% of average load 0.119101 LDB: TIME 11838.5 LOAD: AVG 0.119101 MAX 0.161766 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 11838.5 LOAD: AVG 0.119101 MAX 0.161766 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 11838.5 LOAD: AVG 0.119101 MAX 0.161766 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11838.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11838.5 PRESSURE: 4337000 -33.2502 64.7126 -66.94 64.7119 10.6606 111.585 -66.9406 111.585 -6.27765 GPRESSURE: 4337000 -8.96225 87.3981 -160.311 75.4246 34.3117 137.545 -27.6158 95.7517 61.5873 PRESSAVG: 4337000 -7.96216 -9.65066 -25.6142 -9.65068 12.2479 12.9021 -25.6142 12.9022 14.8855 GPRESSAVG: 4337000 -8.08974 -9.00404 -25.658 -9.91178 12.2351 12.5959 -25.6818 13.3547 14.9918 TIMING: 4337000 CPU: 11836.7, 0.0025834/step Wall: 11836.7, 0.0025834/step, 0.475777 hours remaining, 211.242188 MB of memory in use. ENERGY: 4337000 642.7342 1815.6011 1713.9939 94.8334 -212013.2974 18149.8570 0.0000 0.0000 34585.3958 -155010.8821 299.9425 -189596.2779 -154926.3227 299.8508 -9.6224 28.9789 561457.4753 6.3904 6.3790 PRESSURE: 4338000 -4.50828 12.2425 -117.177 12.2422 117.139 139.858 -117.177 139.858 -23.044 GPRESSURE: 4338000 51.4137 37.0041 -216.014 54.9836 116.281 162.814 -81.7117 6.77918 27.8311 PRESSAVG: 4338000 -1.17168 4.83889 9.97323 4.83889 -10.4392 -2.58132 9.97328 -2.58131 14.6406 GPRESSAVG: 4338000 -0.712902 4.66165 10.2791 5.17995 -10.2674 -2.4776 9.78551 -2.4435 14.3206 TIMING: 4338000 CPU: 11839.3, 0.00256389/step Wall: 11839.3, 0.00256389/step, 0.47147 hours remaining, 211.445312 MB of memory in use. ENERGY: 4338000 593.9998 1785.9399 1742.5756 94.8267 -212230.1614 18381.6306 0.0000 0.0000 34698.2581 -154932.9306 300.9213 -189631.1887 -154833.4937 300.3580 29.8622 65.1752 562454.9316 1.0099 1.1135 PRESSURE: 4339000 -24.0385 71.3061 84.855 71.306 -9.58228 19.5072 84.8551 19.5081 -88.751 GPRESSURE: 4339000 7.22207 114.711 58.4857 90.7011 9.47151 -7.91177 45.3643 78.7434 -44.3405 PRESSAVG: 4339000 -3.12724 5.69394 35.5478 5.69394 11.6737 37.6441 35.5478 37.644 -11.4569 GPRESSAVG: 4339000 -3.43733 5.85131 35.4429 5.78811 11.7932 37.6171 35.4936 37.5283 -11.4498 TIMING: 4339000 CPU: 11841.9, 0.00256287/step Wall: 11841.9, 0.00256287/step, 0.470572 hours remaining, 211.445312 MB of memory in use. ENERGY: 4339000 552.2987 1744.4995 1718.5060 86.4216 -211813.4526 18044.0714 0.0000 0.0000 34733.5086 -154934.1468 301.2270 -189667.6554 -154836.4034 299.9728 -40.7906 -9.2156 562651.9024 -0.9701 -1.0313 PRESSURE: 4340000 43.9293 81.3733 -80.2112 81.3729 105.629 89.445 -80.2126 89.4464 -48.1925 GPRESSURE: 4340000 83.295 163.566 -118.625 60.498 71.1871 158.434 -37.3453 69.5346 33.3811 PRESSAVG: 4340000 21.5378 -25.062 24.1096 -25.062 6.15577 -19.3807 24.1096 -19.3807 -6.98864 GPRESSAVG: 4340000 21.6328 -25.2378 24.3787 -25.0963 6.19787 -19.0567 23.9883 -19.1807 -7.00537 TIMING: 4340000 CPU: 11844.4, 0.00256181/step Wall: 11844.4, 0.00256181/step, 0.469664 hours remaining, 211.445312 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: 4340000 593.8268 1785.2328 1749.1623 104.4905 -211904.1681 18051.1004 0.0000 0.0000 34992.9215 -154627.4338 303.4768 -189620.3553 -154535.6802 300.8506 33.7885 62.6210 561518.3912 6.9016 6.9418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4340000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4340000 WRITING COORDINATES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4340000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11849 LDB: ============== END OF LOAD BALANCING =============== 11849 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11849 LDB: ============= START OF LOAD BALANCING ============== 11849.2 LDB: Largest compute 5843 load 0.022343 is 18.8% of average load 0.119070 LDB: Average compute 0.001336 is 1.1% of average load 0.119070 LDB: TIME 11849.2 LOAD: AVG 0.11907 MAX 0.159941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.762 MB LDB: TIME 11849.2 LOAD: AVG 0.11907 MAX 0.159941 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: TIME 11849.2 LOAD: AVG 0.11907 MAX 0.159941 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.762 MB LDB: ============== END OF LOAD BALANCING =============== 11849.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11849.2 PRESSURE: 4341000 175.227 81.2449 -79.3671 81.2454 -41.8181 -22.6428 -79.3677 -22.6426 115.125 GPRESSURE: 4341000 219.922 131.161 -68.8173 75.7791 -62.0032 -9.5468 -76.0316 60.5262 184.986 PRESSAVG: 4341000 -15.4191 10.402 26.0266 10.402 -13.6135 7.13594 26.0266 7.13594 33.5914 GPRESSAVG: 4341000 -15.4126 10.8918 26.1725 10.169 -13.7164 6.68128 25.8352 7.25246 33.6147 TIMING: 4341000 CPU: 11847.5, 0.00306891/step Wall: 11847.5, 0.00306891/step, 0.56178 hours remaining, 207.906250 MB of memory in use. ENERGY: 4341000 607.5551 1781.3922 1757.6577 106.2432 -212119.0295 18251.4674 0.0000 0.0000 34707.3136 -154907.4002 300.9998 -189614.7138 -154818.5756 301.0696 82.8444 114.3013 561151.6828 1.5196 1.4952 PRESSURE: 4342000 -165.073 20.8859 66.8442 20.8858 101.475 -58.1399 66.8447 -58.1395 -43.604 GPRESSURE: 4342000 -179.132 -20.5385 43.8849 34.1824 114.579 -58.4457 38.466 -94.8362 39.4422 PRESSAVG: 4342000 -8.45887 1.44109 14.9791 1.44104 2.46179 24.3926 14.9791 24.3926 15.4069 GPRESSAVG: 4342000 -8.63486 1.0012 14.7233 1.64011 2.6887 24.7484 15.3573 24.1565 15.5042 TIMING: 4342000 CPU: 11850.1, 0.00256441/step Wall: 11850.1, 0.00256441/step, 0.468718 hours remaining, 207.906250 MB of memory in use. ENERGY: 4342000 623.6250 1741.2882 1713.3272 100.5829 -212306.5794 18334.4201 0.0000 0.0000 34445.4563 -155347.8799 298.7289 -189793.3362 -155261.2516 300.0707 -35.7341 -8.3702 563025.3430 3.1366 3.1860 PRESSURE: 4343000 38.2833 86.364 -82.8737 86.3638 13.7068 128.4 -82.8728 128.399 -196.319 GPRESSURE: 4343000 13.9916 56.6496 -45.9238 126.513 32.5997 69.4012 -111.175 138.039 -93.3035 PRESSAVG: 4343000 6.10751 35.1948 7.22908 35.1948 25.0131 5.64635 7.22907 5.6464 -28.4493 GPRESSAVG: 4343000 6.21248 35.2375 7.66802 35.2015 24.9678 5.41459 6.82289 5.59337 -28.4472 TIMING: 4343000 CPU: 11852.6, 0.00256065/step Wall: 11852.6, 0.00256065/step, 0.467319 hours remaining, 207.906250 MB of memory in use. ENERGY: 4343000 609.4593 1787.0069 1709.8850 95.7188 -212438.2637 18260.3364 0.0000 0.0000 34470.0658 -155505.7914 298.9423 -189975.8572 -155421.4740 298.4254 -48.1095 -15.5707 562107.0805 0.8905 0.9110 PRESSURE: 4344000 188.139 210.37 -47.9048 210.369 211.779 -72.6302 -47.9052 -72.63 189.244 GPRESSURE: 4344000 204.761 232.185 -10.458 221.935 263.391 -56.7007 -19.6453 -66.4117 231.518 PRESSAVG: 4344000 15.2835 27.6762 -10.7054 27.6763 29.9743 26.442 -10.7054 26.442 -39.473 GPRESSAVG: 4344000 15.1058 27.8033 -10.6322 27.882 29.8216 26.794 -10.6522 26.0848 -39.1202 TIMING: 4344000 CPU: 11855.2, 0.00255635/step Wall: 11855.2, 0.00255635/step, 0.465824 hours remaining, 207.906250 MB of memory in use. ENERGY: 4344000 592.1249 1743.8973 1752.0457 95.1586 -212464.9286 18551.7539 0.0000 0.0000 34411.9097 -155318.0384 298.4379 -189729.9481 -155228.3808 298.9659 196.3875 233.2236 561875.8118 1.9283 1.9357 LDB: ============= START OF LOAD BALANCING ============== 11859.2 LDB: ============== END OF LOAD BALANCING =============== 11859.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11859.2 LDB: ============= START OF LOAD BALANCING ============== 11859.5 LDB: Largest compute 5843 load 0.022389 is 18.8% of average load 0.119130 LDB: Average compute 0.001333 is 1.1% of average load 0.119130 LDB: TIME 11859.5 LOAD: AVG 0.11913 MAX 0.160246 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.484 MB LDB: TIME 11859.5 LOAD: AVG 0.11913 MAX 0.160246 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: TIME 11859.5 LOAD: AVG 0.11913 MAX 0.160246 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.484 MB LDB: ============== END OF LOAD BALANCING =============== 11859.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11859.5 PRESSURE: 4345000 -438.463 -8.19398 -18.9386 -8.1938 147.634 161.349 -18.9394 161.349 -56.4389 GPRESSURE: 4345000 -390.284 -115.993 -19.5331 63.2876 207.148 166.276 4.58954 165.966 -83.156 PRESSAVG: 4345000 -13.1127 43.7735 6.63937 43.7735 25.7911 21.835 6.63934 21.835 -3.75437 GPRESSAVG: 4345000 -12.8846 43.5316 6.41883 43.7147 25.821 21.4321 6.63756 22.156 -4.16843 TIMING: 4345000 CPU: 11857.8, 0.00258197/step Wall: 11857.8, 0.00258197/step, 0.469775 hours remaining, 209.191406 MB of memory in use. ENERGY: 4345000 615.3301 1713.9538 1710.9277 85.1754 -212201.1483 18231.8052 0.0000 0.0000 34357.7164 -155486.2398 297.9679 -189843.9561 -155390.2712 298.3784 -115.7558 -88.7640 563679.1137 2.9747 2.9226 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 -228.278 46.1725 -108.906 46.1727 -50.571 81.9902 -108.906 81.9903 -119.901 GPRESSURE: 4346000 -201.944 98.5469 -168.5 44.0142 -39.1809 43.052 -83.3418 118.555 -58.2891 PRESSAVG: 4346000 -39.3976 1.00984 -8.25343 1.00987 15.6963 7.9116 -8.25345 7.91162 11.1635 GPRESSAVG: 4346000 -39.3514 1.27546 -8.4205 0.85379 15.6546 8.00982 -8.06902 8.23769 11.3769 TIMING: 4346000 CPU: 11860.4, 0.00266814/step Wall: 11860.4, 0.00266814/step, 0.484712 hours remaining, 209.191406 MB of memory in use. ENERGY: 4346000 609.5146 1751.3319 1703.4699 103.9554 -212115.5539 18134.1088 0.0000 0.0000 34607.0160 -155206.1574 300.1300 -189813.1734 -155110.1322 299.1506 -132.9165 -99.8048 562482.0643 -4.1792 -4.1067 PRESSURE: 4347000 -5.72055 -138.857 -42.2226 -138.858 263.945 -113.269 -42.2228 -113.268 -62.3524 GPRESSURE: 4347000 13.295 -136.857 33.434 -132.1 324.906 -100.904 -134.48 -131.32 -44.6624 PRESSAVG: 4347000 12.5559 -23.2809 -18.0335 -23.2809 21.4201 -13.8989 -18.0335 -13.8988 -22.653 GPRESSAVG: 4347000 12.2982 -23.3791 -18.2316 -22.9363 21.2508 -13.7547 -18.0982 -14.0654 -22.3288 TIMING: 4347000 CPU: 11863, 0.00256336/step Wall: 11863, 0.00256336/step, 0.464965 hours remaining, 209.191406 MB of memory in use. ENERGY: 4347000 590.8382 1735.5124 1751.9705 111.0742 -212407.6013 18319.5921 0.0000 0.0000 34486.2745 -155412.3395 299.0829 -189898.6140 -155318.0686 299.5002 65.2907 97.8461 562702.3321 3.7743 3.7400 PRESSURE: 4348000 -137.252 -39.5832 -16.4877 -39.5826 10.5223 -174.293 -16.4879 -174.292 -272.292 GPRESSURE: 4348000 -132.179 8.45692 -6.38089 -14.6805 36.4459 -132.811 -34.0711 -176.8 -199.229 PRESSAVG: 4348000 -10.3055 32.0367 17.8314 32.0366 4.87787 -20.7135 17.8313 -20.7136 9.00101 GPRESSAVG: 4348000 -10.3603 32.3113 17.7872 31.6147 4.86938 -21.2688 17.9983 -20.8205 9.03912 TIMING: 4348000 CPU: 11865.6, 0.00256486/step Wall: 11865.6, 0.00256486/step, 0.464524 hours remaining, 209.191406 MB of memory in use. ENERGY: 4348000 597.9875 1815.8677 1734.8746 104.8101 -211837.5898 17923.8309 0.0000 0.0000 34486.8963 -155173.3226 299.0882 -189660.2189 -155085.2096 299.3051 -133.0072 -98.3209 562895.3116 1.1911 1.1827 LDB: ============= START OF LOAD BALANCING ============== 11869.6 LDB: ============== END OF LOAD BALANCING =============== 11869.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11869.6 LDB: ============= START OF LOAD BALANCING ============== 11869.9 LDB: Largest compute 5843 load 0.021226 is 17.8% of average load 0.119165 LDB: Average compute 0.001328 is 1.1% of average load 0.119165 LDB: TIME 11869.9 LOAD: AVG 0.119165 MAX 0.160517 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.441 MB LDB: TIME 11869.9 LOAD: AVG 0.119165 MAX 0.160517 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: TIME 11869.9 LOAD: AVG 0.119165 MAX 0.160517 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11869.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11869.9 PRESSURE: 4349000 -27.7682 -53.5773 -151.51 -53.5766 -44.7497 68.5256 -151.511 68.5251 191.639 GPRESSURE: 4349000 4.4875 -127.984 -92.4165 41.7265 22.2458 120.52 -128.253 -9.48128 198.138 PRESSAVG: 4349000 1.33611 -6.7248 9.05478 -6.72477 2.9345 -40.689 9.05478 -40.689 4.4777 GPRESSAVG: 4349000 1.57546 -6.69047 8.9605 -6.55653 3.02708 -40.169 9.11955 -40.6295 4.21853 TIMING: 4349000 CPU: 11868.1, 0.00258086/step Wall: 11868.1, 0.00258086/step, 0.466705 hours remaining, 209.308594 MB of memory in use. ENERGY: 4349000 597.1938 1825.4612 1761.6382 109.3331 -212690.0232 18339.5133 0.0000 0.0000 34434.6593 -155622.2243 298.6352 -190056.8836 -155528.6574 299.5248 39.7071 74.9573 560474.5250 2.9161 2.9404 PRESSURE: 4350000 -79.0471 -82.152 0.141829 -82.1516 -11.224 35.6295 0.141979 35.6298 216.556 GPRESSURE: 4350000 -28.174 -82.3324 -23.4807 -62.1245 -0.515074 -0.835815 40.1828 31.5291 239.004 PRESSAVG: 4350000 -8.79142 -37.784 -4.6829 -37.784 9.75593 18.1487 -4.68288 18.1486 -7.15984 GPRESSAVG: 4350000 -8.65974 -38.1405 -4.12943 -37.802 9.96054 17.8297 -4.80337 18.1833 -7.26554 TIMING: 4350000 CPU: 11870.7, 0.00257211/step Wall: 11870.7, 0.00257211/step, 0.464408 hours remaining, 209.308594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4350000 625.1602 1734.1162 1730.5688 94.3176 -212658.0602 18428.4459 0.0000 0.0000 34616.6746 -155428.7771 300.2138 -190045.4516 -155345.3641 298.4167 42.0950 70.1048 561228.9035 -2.0651 -1.9882 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4350000 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: 4351000 -45.2052 -159.279 20.0636 -159.279 135.175 -65.4614 20.0625 -65.4616 89.3959 GPRESSURE: 4351000 42.2566 -169.303 -35.2802 -160.303 138.111 -82.316 30.8001 -160.973 78.156 PRESSAVG: 4351000 39.8059 16.3573 -9.27255 16.3573 0.537981 -3.50801 -9.27258 -3.508 -18.1388 GPRESSAVG: 4351000 39.7196 16.7583 -9.38692 16.8696 0.483835 -3.24061 -9.39613 -3.45978 -17.9912 TIMING: 4351000 CPU: 11873.3, 0.0025903/step Wall: 11873.3, 0.0025903/step, 0.466973 hours remaining, 209.308594 MB of memory in use. ENERGY: 4351000 576.7684 1755.4189 1714.0070 114.3451 -212466.5184 18435.6223 0.0000 0.0000 34464.0835 -155406.2732 298.8904 -189870.3567 -155313.1654 298.9669 59.7886 86.1745 562324.2778 7.4017 7.4041 PRESSURE: 4352000 -169.076 160.101 -123.635 160.101 -8.28826 -66.1693 -123.636 -66.1696 -175.482 GPRESSURE: 4352000 -116.061 161.048 -142.577 156.946 -9.25359 -48.5477 9.75009 -128.599 -122.167 PRESSAVG: 4352000 20.7937 5.83897 -27.2175 5.83895 -29.6712 -27.1607 -27.2175 -27.1608 14.3449 GPRESSAVG: 4352000 20.9374 5.4553 -27.4551 5.30779 -29.4516 -27.1892 -27.0552 -27.5235 14.251 TIMING: 4352000 CPU: 11875.9, 0.00257559/step Wall: 11875.9, 0.00257559/step, 0.463607 hours remaining, 209.308594 MB of memory in use. ENERGY: 4352000 616.1254 1793.3270 1724.4032 115.1235 -211822.0726 17995.6468 0.0000 0.0000 34518.7921 -155058.6545 299.3649 -189577.4466 -154968.0104 299.3960 -117.6154 -82.4938 562194.1559 1.8225 1.9122 LDB: ============= START OF LOAD BALANCING ============== 11879.9 LDB: ============== END OF LOAD BALANCING =============== 11879.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11879.9 LDB: ============= START OF LOAD BALANCING ============== 11880.2 LDB: Largest compute 5843 load 0.022977 is 19.3% of average load 0.119086 LDB: Average compute 0.001333 is 1.1% of average load 0.119086 LDB: TIME 11880.2 LOAD: AVG 0.119086 MAX 0.162033 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.789 MB LDB: TIME 11880.2 LOAD: AVG 0.119086 MAX 0.162033 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: TIME 11880.2 LOAD: AVG 0.119086 MAX 0.162033 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11880.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11880.2 PRESSURE: 4353000 -283.64 -50.9165 156.799 -50.9175 -55.3724 9.10914 156.798 9.10987 -36.7191 GPRESSURE: 4353000 -256.305 -97.7838 196.315 -18.6685 10.8212 -37.9127 44.2134 4.55146 -26.3567 PRESSAVG: 4353000 -0.246198 23.0004 27.9125 23.0004 -10.3309 8.44708 27.9125 8.4471 14.1909 GPRESSAVG: 4353000 -0.392845 22.8019 28.4389 23.3008 -10.364 8.47546 27.8329 8.71852 14.2655 TIMING: 4353000 CPU: 11878.5, 0.0025808/step Wall: 11878.5, 0.0025808/step, 0.463826 hours remaining, 209.644531 MB of memory in use. ENERGY: 4353000 588.1451 1800.1466 1726.3563 91.0161 -212034.3586 18111.7307 0.0000 0.0000 34526.7356 -155190.2281 299.4338 -189716.9636 -155096.7585 300.5826 -125.2437 -90.6135 562363.3079 1.2046 1.1696 PRESSURE: 4354000 -5.21848 -71.7026 8.18939 -71.702 -212.038 133.874 8.19001 133.876 29.5083 GPRESSURE: 4354000 73.0979 -91.6418 52.0834 -94.3117 -236.335 166.9 -67.4184 55.6243 70.6139 PRESSAVG: 4354000 23.5043 -16.2522 8.45697 -16.2522 5.64086 -9.64291 8.45699 -9.64295 -29.1523 GPRESSAVG: 4354000 23.4814 -16.3193 9.05277 -16.2998 5.41996 -9.84923 8.04482 -9.87774 -28.9825 TIMING: 4354000 CPU: 11881, 0.00257932/step Wall: 11881, 0.00257932/step, 0.462844 hours remaining, 209.644531 MB of memory in use. ENERGY: 4354000 590.1868 1808.9042 1712.3991 103.9509 -212336.6770 18204.9600 0.0000 0.0000 34556.9894 -155359.2866 299.6961 -189916.2760 -155267.9056 299.4855 -62.5828 -30.8744 561928.7510 -0.0024 -0.0270 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4355000 WRITING COORDINATES TO RESTART FILE AT STEP 4355000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4355000 34.3876 -55.7066 -167.547 -55.7066 -192.546 7.13004 -167.547 7.1292 -156.632 GPRESSURE: 4355000 106.098 20.5946 -121.929 -85.4906 -174.834 -11.8475 -163.531 33.6206 -146.175 PRESSAVG: 4355000 -26.1856 8.95277 -9.99076 8.95275 18.0582 -19.4649 -9.99072 -19.4649 17.6623 GPRESSAVG: 4355000 -25.9927 9.7821 -11.1362 8.11442 18.219 -19.0112 -9.18494 -19.2005 17.5179 TIMING: 4355000 CPU: 11883.7, 0.00268413/step Wall: 11883.7, 0.00268413/step, 0.480907 hours remaining, 209.769531 MB of memory in use. ENERGY: 4355000 586.7061 1781.3500 1729.5376 96.5655 -212436.4921 18313.4570 0.0000 0.0000 34188.4267 -155740.4492 296.4998 -189928.8759 -155644.8851 298.8476 -104.9299 -71.6370 563895.1751 3.1783 3.2481 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4355000 WRITING VELOCITIES TO RESTART FILE AT STEP 4355000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4356000 69.6444 -43.9992 -3.46649 -44.0001 -117.759 -54.6605 -3.46631 -54.6594 204.743 GPRESSURE: 4356000 104.599 -29.3422 14.2966 -72.8961 -139.965 -88.4581 -12.9702 -74.9304 284.81 PRESSAVG: 4356000 15.2239 10.9716 -10.5739 10.9716 -28.2027 -26.5483 -10.574 -26.5483 22.0707 GPRESSAVG: 4356000 15.1877 10.6651 -9.95181 11.4379 -28.1412 -26.6635 -11.02 -26.5665 22.1377 TIMING: 4356000 CPU: 11886.3, 0.00257523/step Wall: 11886.3, 0.00257523/step, 0.460681 hours remaining, 209.769531 MB of memory in use. ENERGY: 4356000 593.4043 1799.2613 1736.5821 101.8068 -212740.0429 18374.4977 0.0000 0.0000 34484.3341 -155650.1566 299.0660 -190134.4906 -155557.1754 297.3892 52.2094 83.1479 560427.8177 3.0307 3.0614 LDB: ============= START OF LOAD BALANCING ============== 11890.3 LDB: ============== END OF LOAD BALANCING =============== 11890.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11890.3 LDB: ============= START OF LOAD BALANCING ============== 11890.6 LDB: Largest compute 5843 load 0.022731 is 19.1% of average load 0.119095 LDB: Average compute 0.001334 is 1.1% of average load 0.119095 LDB: TIME 11890.6 LOAD: AVG 0.119095 MAX 0.161442 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 11890.6 LOAD: AVG 0.119095 MAX 0.161442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 11890.6 LOAD: AVG 0.119095 MAX 0.161442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 11890.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11890.6 PRESSURE: 4357000 -131.486 110.338 -131.507 110.338 -51.345 -66.6475 -131.507 -66.6465 -92.1553 GPRESSURE: 4357000 -140.746 43.5556 -185.896 150.09 1.39155 -84.264 -42.8025 -51.5005 -39.742 PRESSAVG: 4357000 5.56984 11.1328 -3.55836 11.1328 -9.85678 -22.3255 -3.55832 -22.3255 12.2481 GPRESSAVG: 4357000 5.62692 10.8091 -3.98756 11.6041 -10.1074 -22.4032 -3.22489 -22.1469 12.2776 TIMING: 4357000 CPU: 11888.9, 0.00257705/step Wall: 11888.9, 0.00257705/step, 0.460291 hours remaining, 209.441406 MB of memory in use. ENERGY: 4357000 597.7563 1764.1588 1727.3616 88.9688 -212281.4112 18173.5562 0.0000 0.0000 34170.3693 -155759.2401 296.3432 -189929.6095 -155662.7616 298.3211 -91.6619 -59.6989 562660.7454 2.6537 2.5991 PRESSURE: 4358000 196.807 61.5855 91.5908 61.5851 254.369 -116.219 91.5899 -116.219 -181.927 GPRESSURE: 4358000 222.995 51.7211 73.4768 34.4537 244.871 -67.9616 87.7133 -80.8763 -100.349 PRESSAVG: 4358000 -7.29982 -13.8786 -43.1743 -13.8786 -7.2006 -5.811 -43.1744 -5.81097 22.7301 GPRESSAVG: 4358000 -7.24215 -13.7833 -42.7492 -13.5888 -7.39984 -6.34014 -43.088 -5.5119 22.7457 TIMING: 4358000 CPU: 11891.4, 0.00256625/step Wall: 11891.4, 0.00256625/step, 0.457647 hours remaining, 209.644531 MB of memory in use. ENERGY: 4358000 617.9627 1772.7255 1751.0589 101.4766 -212560.7202 18460.1186 0.0000 0.0000 34030.4796 -155826.8983 295.1300 -189857.3779 -155738.0148 297.9576 89.7495 122.5053 561297.6210 2.7432 2.7012 PRESSURE: 4359000 209.504 -102.538 -54.3651 -102.539 90.2958 -77.6473 -54.3655 -77.6481 -28.9341 GPRESSURE: 4359000 281.918 -12.5122 -136.141 -96.7942 42.6285 -109.968 -46.4472 -62.68 41.685 PRESSAVG: 4359000 23.308 5.00562 16.0811 5.0056 -21.4971 3.84678 16.0811 3.8468 1.84252 GPRESSAVG: 4359000 23.0146 5.2091 15.74 4.7392 -21.3771 4.48387 15.9186 3.58658 1.78547 TIMING: 4359000 CPU: 11894, 0.00257314/step Wall: 11894, 0.00257314/step, 0.458161 hours remaining, 209.644531 MB of memory in use. ENERGY: 4359000 601.8165 1764.7999 1728.8584 114.5095 -212540.5097 18419.1927 0.0000 0.0000 34366.0839 -155545.2488 298.0405 -189911.3327 -155453.6616 298.0192 90.2886 122.0772 561579.1293 1.2178 1.1410 PRESSURE: 4360000 -277.745 3.38285 -109.796 3.38213 -13.6261 -34.3926 -109.795 -34.3924 159.043 GPRESSURE: 4360000 -224.566 17.49 -84.5181 -120.74 19.2375 -14.3825 -70.9165 78.6247 195.406 PRESSAVG: 4360000 9.59686 -11.4896 18.1298 -11.4896 -15.1197 13.9324 18.1298 13.9325 14.9512 GPRESSAVG: 4360000 9.95884 -11.5732 17.9853 -11.2038 -15.068 13.9404 18.6539 14.1076 14.661 TIMING: 4360000 CPU: 11896.6, 0.00257878/step Wall: 11896.6, 0.00257878/step, 0.458449 hours remaining, 209.644531 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: 4360000 607.2295 1804.9270 1758.9343 108.4428 -212614.2144 18228.3236 0.0000 0.0000 34556.8490 -155549.5081 299.6949 -190106.3572 -155453.5507 298.6305 -44.1094 -3.3077 559431.5083 3.1428 3.1839 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4360000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4360000 WRITING COORDINATES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 11900.6 LDB: ============== END OF LOAD BALANCING =============== 11900.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11900.6 LDB: ============= START OF LOAD BALANCING ============== 11900.9 LDB: Largest compute 5843 load 0.022270 is 18.7% of average load 0.119110 LDB: Average compute 0.001340 is 1.1% of average load 0.119110 LDB: TIME 11900.9 LOAD: AVG 0.11911 MAX 0.159258 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.875 MB LDB: TIME 11900.9 LOAD: AVG 0.11911 MAX 0.159258 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: TIME 11900.9 LOAD: AVG 0.11911 MAX 0.159258 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.875 MB LDB: ============== END OF LOAD BALANCING =============== 11900.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11900.9 PRESSURE: 4361000 -30.0187 -53.3079 -84.2818 -53.309 -233.674 -102.832 -84.2818 -102.833 -41.1786 GPRESSURE: 4361000 35.4333 4.22148 -92.6641 -107.748 -185.72 -136.552 -49.1113 -60.8543 -61.4077 PRESSAVG: 4361000 -9.94779 -8.1974 5.82849 -8.1974 1.42146 -21.6587 5.82853 -21.6587 6.85595 GPRESSAVG: 4361000 -9.97187 -7.85909 6.01919 -8.13547 1.15508 -21.7044 5.70643 -21.896 6.93057 TIMING: 4361000 CPU: 11899.2, 0.0025996/step Wall: 11899.2, 0.0025996/step, 0.461429 hours remaining, 212.019531 MB of memory in use. ENERGY: 4361000 582.4911 1795.0867 1731.0636 101.1629 -211746.8014 17984.3654 0.0000 0.0000 34354.3332 -155198.2986 297.9386 -189552.6319 -155110.2898 299.4479 -101.6237 -70.5646 563255.8258 -0.5568 -0.6287 PRESSURE: 4362000 24.4494 -30.973 -84.1867 -30.9719 350.52 -183.065 -84.1878 -183.064 230.571 GPRESSURE: 4362000 117.767 -92.4328 -59.6717 -27.8588 356.698 -132.447 -44.277 -68.6618 221.866 PRESSAVG: 4362000 -4.65318 -9.83077 2.78329 -9.83081 38.9044 -6.21317 2.78329 -6.21318 -51.5257 GPRESSAVG: 4362000 -4.73309 -10.1659 3.07387 -9.38074 39.0132 -5.79379 2.95638 -6.46489 -51.4917 TIMING: 4362000 CPU: 11901.8, 0.00256292/step Wall: 11901.8, 0.00256292/step, 0.454206 hours remaining, 212.019531 MB of memory in use. ENERGY: 4362000 601.3854 1732.6687 1723.0647 94.1117 -212280.6617 18494.6798 0.0000 0.0000 34765.4691 -154869.2824 301.5042 -189634.7515 -154776.0003 300.2432 201.8469 232.1104 562509.1639 -5.7582 -5.7372 PRESSURE: 4363000 -260.408 133.497 93.2769 133.498 -46.0056 171.149 93.2765 171.151 -329.506 GPRESSURE: 4363000 -173.857 139.779 47.7052 36.1372 -58.5629 203.636 78.0559 156.099 -303.746 PRESSAVG: 4363000 -2.36062 10.0785 2.24027 10.0786 -17.7071 -1.65155 2.24033 -1.65154 27.4793 GPRESSAVG: 4363000 -2.30013 10.1052 1.8497 9.96722 -17.6166 -2.00899 1.83551 -1.44471 27.2762 TIMING: 4363000 CPU: 11904.3, 0.0025657/step Wall: 11904.3, 0.0025657/step, 0.453987 hours remaining, 212.019531 MB of memory in use. ENERGY: 4363000 608.6811 1691.5274 1700.4000 102.0992 -211520.0728 17927.4350 0.0000 0.0000 34515.6701 -154974.2601 299.3378 -189489.9302 -154877.9356 300.1623 -211.9732 -178.7217 564125.6769 2.4705 2.4531 PRESSURE: 4364000 91.5623 33.867 21.8758 33.8663 -49.3754 -8.87244 21.8747 -8.87128 303.901 GPRESSURE: 4364000 114.835 -4.14705 -0.931733 5.55995 -9.21867 50.3337 -25.9968 -37.1243 332.151 PRESSAVG: 4364000 -12.3228 -10.4847 13.8719 -10.4847 13.6892 16.4763 13.8719 16.4763 0.316533 GPRESSAVG: 4364000 -12.4401 -10.3025 14.1533 -10.9588 13.469 17.066 13.7366 16.4787 0.491853 TIMING: 4364000 CPU: 11906.9, 0.00258046/step Wall: 11906.9, 0.00258046/step, 0.455882 hours remaining, 212.019531 MB of memory in use. ENERGY: 4364000 602.7396 1804.5572 1719.0065 109.2645 -212400.4304 18453.7405 0.0000 0.0000 34419.1451 -155291.9770 298.5007 -189711.1220 -155195.4690 300.0148 115.3626 145.9225 563020.8024 0.5610 0.5069 LDB: ============= START OF LOAD BALANCING ============== 11910.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 11910.9 LDB: =============== DONE WITH MIGRATION ================ 11910.9 LDB: ============= START OF LOAD BALANCING ============== 11911.2 LDB: Largest compute 5843 load 0.022752 is 19.1% of average load 0.119049 LDB: Average compute 0.001338 is 1.1% of average load 0.119049 LDB: TIME 11911.2 LOAD: AVG 0.119049 MAX 0.163516 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.078 MB LDB: TIME 11911.2 LOAD: AVG 0.119049 MAX 0.163516 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: TIME 11911.2 LOAD: AVG 0.119049 MAX 0.163516 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.223 MB LDB: ============== END OF LOAD BALANCING =============== 11911.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11911.2 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4365000 WRITING COORDINATES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4365000 -307.03 217.403 62.8869 217.404 75.2681 -165.176 62.8865 -165.177 -65.6474 GPRESSURE: 4365000 -244.036 57.3348 51.0989 245.611 68.0791 -158.006 47.3263 -97.5298 -27.865 PRESSAVG: 4365000 -8.58356 -2.62594 -2.33527 -2.62593 -1.13839 -0.0431196 -2.3353 -0.043115 5.15222 GPRESSAVG: 4365000 -8.5425 -2.78701 -2.42129 -2.66505 -1.2703 -0.301057 -2.43591 -0.466694 5.14362 TIMING: 4365000 CPU: 11909.5, 0.00259752/step Wall: 11909.5, 0.00259752/step, 0.458174 hours remaining, 209.171875 MB of memory in use. ENERGY: 4365000 593.0870 1777.4874 1734.7387 99.2934 -212315.9124 18160.9366 0.0000 0.0000 34652.7584 -155297.6109 300.5267 -189950.3692 -155197.8416 299.1202 -99.1366 -67.9405 561542.4952 -1.5232 -1.5564 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4365000 WRITING VELOCITIES TO RESTART FILE AT STEP 4365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4366000 133.691 89.1805 -75.7817 89.1799 48.3175 -4.92948 -75.7812 -4.92875 -34.9695 GPRESSURE: 4366000 169.264 72.6755 -69.3844 107.098 91.518 -38.9518 -97.2612 -21.107 -8.81057 PRESSAVG: 4366000 12.565 3.11376 -8.79866 3.11375 -14.5682 -11.5558 -8.79866 -11.5558 18.2282 GPRESSAVG: 4366000 12.6393 3.53785 -8.93183 3.0145 -14.5508 -11.9131 -8.46023 -11.1951 18.0564 TIMING: 4366000 CPU: 11912.1, 0.00257973/step Wall: 11912.1, 0.00257973/step, 0.45432 hours remaining, 209.171875 MB of memory in use. ENERGY: 4366000 596.5322 1778.4715 1715.5416 97.1799 -212468.3829 18426.3918 0.0000 0.0000 34282.3026 -155571.9633 297.3139 -189854.2659 -155474.1967 298.8892 49.0129 83.9904 560761.5997 5.4083 5.3816 PRESSURE: 4367000 48.0713 70.6611 -31.1037 70.6615 110.688 58.5375 -31.1032 58.5385 -29.1214 GPRESSURE: 4367000 98.1449 45.4675 5.00851 79.1932 103.774 40.198 -12.0207 19.0719 31.7116 PRESSAVG: 4367000 -20.4893 6.27354 12.2344 6.27355 -13.1152 5.96811 12.2344 5.96806 34.0144 GPRESSAVG: 4367000 -20.4689 5.98158 12.5854 7.03253 -13.311 6.47193 11.7819 5.82593 34.0053 TIMING: 4367000 CPU: 11914.7, 0.00257011/step Wall: 11914.7, 0.00257011/step, 0.45191 hours remaining, 209.171875 MB of memory in use. ENERGY: 4367000 578.9460 1818.7339 1752.1804 88.6550 -212771.3247 18431.8656 0.0000 0.0000 34469.6094 -155631.3344 298.9383 -190100.9438 -155529.6863 298.3951 43.2128 77.8767 561970.9778 0.1367 0.0751 PRESSURE: 4368000 165.712 -6.6743 153.671 -6.67266 -61.2183 104.285 153.671 104.283 129.36 GPRESSURE: 4368000 196.602 -0.0897286 102.959 -62.8783 -57.9103 117.112 142.526 75.3157 188.645 PRESSAVG: 4368000 -5.31164 -8.9048 16.272 -8.90479 -9.86335 28.1123 16.272 28.1123 16.5636 GPRESSAVG: 4368000 -5.15699 -8.57628 15.6304 -9.52684 -9.82499 27.831 16.8066 27.9824 16.5168 TIMING: 4368000 CPU: 11917.2, 0.0025671/step Wall: 11917.2, 0.0025671/step, 0.450669 hours remaining, 209.171875 MB of memory in use. ENERGY: 4368000 611.5098 1823.9976 1726.1813 107.0247 -212314.1613 18253.4477 0.0000 0.0000 34442.9769 -155349.0232 298.7074 -189792.0002 -155264.1663 298.7647 77.9511 109.1120 559674.4604 0.4629 0.5116 LDB: ============= START OF LOAD BALANCING ============== 11921.2 LDB: ============== END OF LOAD BALANCING =============== 11921.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11921.2 LDB: ============= START OF LOAD BALANCING ============== 11921.5 LDB: Largest compute 5843 load 0.022773 is 19.1% of average load 0.119050 LDB: Average compute 0.001330 is 1.1% of average load 0.119050 LDB: TIME 11921.5 LOAD: AVG 0.11905 MAX 0.16544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 11921.5 LOAD: AVG 0.11905 MAX 0.16544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 11921.5 LOAD: AVG 0.11905 MAX 0.16544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 11921.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11921.5 PRESSURE: 4369000 -49.6118 -58.2885 -34.9943 -58.2891 -154.424 110.531 -34.9942 110.531 -247.412 GPRESSURE: 4369000 -92.8796 -24.2779 16.3507 -44.5253 -110.828 90.7592 -98.91 104.237 -153.554 PRESSAVG: 4369000 39.0485 -16.2984 15.6214 -16.2984 -34.4566 7.08217 15.6214 7.08218 15.1202 GPRESSAVG: 4369000 39.1862 -16.3227 16.2897 -16.396 -34.6431 6.76002 15.4552 7.20011 15.1043 TIMING: 4369000 CPU: 11919.8, 0.00258948/step Wall: 11919.8, 0.00258948/step, 0.453878 hours remaining, 210.222656 MB of memory in use. ENERGY: 4369000 603.4710 1834.2565 1753.2195 96.1470 -212327.8182 18120.8766 0.0000 0.0000 34678.0323 -155241.8153 300.7459 -189919.8476 -155154.6795 299.3877 -150.4827 -119.0874 561699.3951 6.5707 6.5491 PRESSURE: 4370000 149.178 -126.709 25.1219 -126.71 -77.8538 129.304 25.1214 129.302 -27.4126 GPRESSURE: 4370000 179.927 -110.229 87.6656 -159.466 -41.6714 137.871 9.23573 190.874 10.3973 PRESSAVG: 4370000 16.2369 -0.734958 23.9974 -0.734993 38.3606 11.5671 23.9974 11.567 -31.7458 GPRESSAVG: 4370000 16.2161 -0.916 24.176 -1.07709 38.3145 11.6298 23.7483 11.8178 -31.5455 TIMING: 4370000 CPU: 11922.4, 0.00257053/step Wall: 11922.4, 0.00257053/step, 0.449842 hours remaining, 210.425781 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: 4370000 643.9747 1719.3996 1727.7840 115.1710 -212693.5150 18377.1372 0.0000 0.0000 34623.3934 -155486.6550 300.2720 -190110.0484 -155395.0925 299.8000 14.6370 49.5510 561172.7685 7.6172 7.6617 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 -254.243 73.0705 -122.692 73.0711 -182.035 27.1364 -122.691 27.1349 -266.985 GPRESSURE: 4371000 -278.975 104.239 -147.291 30.2112 -144.625 3.27511 -156.05 44.3212 -178.665 PRESSAVG: 4371000 -14.6663 20.5049 -2.59192 20.5049 12.9843 27.9663 -2.59192 27.9662 11.1893 GPRESSAVG: 4371000 -14.5458 20.0265 -3.00608 20.8395 12.7638 27.7844 -2.36366 27.6627 11.0026 TIMING: 4371000 CPU: 11925, 0.00263746/step Wall: 11925, 0.00263746/step, 0.460822 hours remaining, 210.425781 MB of memory in use. ENERGY: 4371000 639.0656 1814.1731 1718.5758 96.7460 -211994.7453 17912.8527 0.0000 0.0000 34279.2156 -155534.1164 297.2871 -189813.3320 -155439.2673 298.8057 -234.4209 -200.7548 563000.6428 3.1691 3.0735 PRESSURE: 4372000 179.312 -136.065 -125.567 -136.066 120.849 -31.0894 -125.567 -31.0902 165.351 GPRESSURE: 4372000 194.541 -83.4052 -202.972 -91.5376 151.752 3.5333 -160.24 -69.1315 225.237 PRESSAVG: 4372000 -2.29198 -1.22727 -15.5088 -1.22726 42.4123 -11.1452 -15.5088 -11.1452 -37.7908 GPRESSAVG: 4372000 -2.18653 -0.903419 -15.438 -1.37361 42.4625 -11.1668 -15.4609 -11.2568 -38.0558 TIMING: 4372000 CPU: 11927.6, 0.00256194/step Wall: 11927.6, 0.00256194/step, 0.446917 hours remaining, 210.425781 MB of memory in use. ENERGY: 4372000 547.7900 1776.8590 1729.4903 98.3966 -212240.9040 18365.5055 0.0000 0.0000 34294.1033 -155428.7593 297.4162 -189722.8626 -155336.8343 299.2386 155.1704 190.5102 561507.4196 0.7765 0.7401 LDB: ============= START OF LOAD BALANCING ============== 11931.6 LDB: ============== END OF LOAD BALANCING =============== 11931.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11931.6 LDB: ============= START OF LOAD BALANCING ============== 11931.9 LDB: Largest compute 5842 load 0.022268 is 18.7% of average load 0.119125 LDB: Average compute 0.001334 is 1.1% of average load 0.119125 LDB: TIME 11931.9 LOAD: AVG 0.119125 MAX 0.161846 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.203 MB LDB: TIME 11931.9 LOAD: AVG 0.119125 MAX 0.161846 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: TIME 11931.9 LOAD: AVG 0.119125 MAX 0.161846 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.203 MB LDB: ============== END OF LOAD BALANCING =============== 11931.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11931.9 PRESSURE: 4373000 -134.815 146.795 46.1934 146.795 12.4572 120.025 46.194 120.026 -55.0214 GPRESSURE: 4373000 -51.609 116.854 78.7163 157.865 -6.29005 48.9511 -3.78645 209.759 -21.9005 PRESSAVG: 4373000 -30.2979 -0.271275 19.2372 -0.271271 35.7858 10.9169 19.2372 10.9169 22.1953 GPRESSAVG: 4373000 -30.5076 -0.296106 19.167 0.131892 35.4024 10.7066 19.0369 10.9788 22.6994 TIMING: 4373000 CPU: 11930.2, 0.00257505/step Wall: 11930.2, 0.00257505/step, 0.448488 hours remaining, 210.476562 MB of memory in use. ENERGY: 4373000 620.7410 1779.9939 1756.5239 103.2000 -212375.3472 18208.4809 0.0000 0.0000 34463.5240 -155442.8835 298.8856 -189906.4076 -155348.2055 299.1799 -59.1264 -26.5999 560857.6634 9.2277 9.1981 PRESSURE: 4374000 -109.087 6.92544 210.942 6.92617 -44.4942 16.0034 210.943 16.0039 -242.527 GPRESSURE: 4374000 -82.9527 -63.2121 155.148 50.7345 -47.2176 83.9449 214.588 -65.7037 -172.229 PRESSAVG: 4374000 5.76354 -10.2818 -7.45174 -10.2818 9.21585 -24.3128 -7.45175 -24.3129 -23.2998 GPRESSAVG: 4374000 5.62089 -10.1946 -7.38028 -10.3743 9.52983 -23.5854 -7.16868 -24.6918 -23.2518 TIMING: 4374000 CPU: 11932.7, 0.00257006/step Wall: 11932.7, 0.00257006/step, 0.446904 hours remaining, 210.679688 MB of memory in use. ENERGY: 4374000 582.3008 1794.7153 1733.8528 99.7337 -212025.6947 17985.6554 0.0000 0.0000 34565.9539 -155263.4828 299.7739 -189829.4367 -155171.8675 299.6548 -132.0361 -100.7998 560659.4224 -2.7735 -2.7004 PRESSURE: 4375000 -85.9593 89.6601 -50.5539 89.6589 -90.2788 160.455 -50.5531 160.456 2.6149 GPRESSURE: 4375000 -16.6993 121.263 -41.1388 84.7208 -82.7485 132.96 -18.5476 188.684 18.6086 PRESSAVG: 4375000 0.775762 20.6877 2.64958 20.6877 -13.4839 -7.08258 2.64957 -7.08259 14.6369 GPRESSAVG: 4375000 0.843985 20.7933 2.9717 20.4625 -13.474 -7.16828 2.5925 -6.83512 14.5903 TIMING: 4375000 CPU: 11935.3, 0.00256113/step Wall: 11935.3, 0.00256113/step, 0.444641 hours remaining, 210.679688 MB of memory in use. ENERGY: 4375000 598.9439 1752.2967 1732.6841 106.7833 -212136.5388 18242.6052 0.0000 0.0000 34240.9470 -155462.2786 296.9552 -189703.2256 -155365.4847 299.1568 -57.8744 -26.9464 562906.9912 0.6429 0.6534 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4375000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4375000 WRITING COORDINATES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4375000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4376000 -57.9943 -53.0906 70.5801 -53.0899 198.108 -64.3832 70.5809 -64.3825 169.305 GPRESSURE: 4376000 -35.3948 -49.7748 -67.1769 -24.3507 238.788 -66.1121 71.965 -9.15696 209.99 PRESSAVG: 4376000 -8.08136 22.6184 -28.3792 22.6184 16.8601 12.5196 -28.3792 12.5196 -12.5671 GPRESSAVG: 4376000 -7.96139 22.6878 -28.5333 22.1783 16.6009 12.5939 -28.7283 12.1481 -12.4751 TIMING: 4376000 CPU: 11937.9, 0.00257954/step Wall: 11937.9, 0.00257954/step, 0.44712 hours remaining, 210.804688 MB of memory in use. ENERGY: 4376000 593.5684 1781.1975 1733.7613 102.0998 -212521.7804 18320.2103 0.0000 0.0000 34791.9160 -155199.0271 301.7335 -189990.9431 -155095.7355 298.9525 103.1395 137.7942 561764.9746 -1.2628 -1.2785 LDB: ============= START OF LOAD BALANCING ============== 11941.9 LDB: ============== END OF LOAD BALANCING =============== 11941.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11941.9 LDB: ============= START OF LOAD BALANCING ============== 11942.1 LDB: Largest compute 5843 load 0.021247 is 17.8% of average load 0.119093 LDB: Average compute 0.001328 is 1.1% of average load 0.119093 LDB: TIME 11942.2 LOAD: AVG 0.119093 MAX 0.163217 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.852 MB LDB: TIME 11942.2 LOAD: AVG 0.119093 MAX 0.163217 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: TIME 11942.2 LOAD: AVG 0.119093 MAX 0.163217 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.055 MB LDB: ============== END OF LOAD BALANCING =============== 11942.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11942.2 PRESSURE: 4377000 5.2098 -50.8067 54.0679 -50.8053 -28.314 -156.223 54.0682 -156.224 83.8953 GPRESSURE: 4377000 -2.30725 -33.014 81.7569 -94.6958 -3.28324 -77.5726 -33.6786 -104.221 168.362 PRESSAVG: 4377000 -30.1229 -3.56939 8.75112 -3.56936 -7.47383 17.0334 8.75111 17.0334 46.9222 GPRESSAVG: 4377000 -30.4894 -3.75447 8.56077 -3.10941 -7.25253 16.5422 8.79286 17.3325 47.0285 TIMING: 4377000 CPU: 11940.4, 0.00257456/step Wall: 11940.4, 0.00257456/step, 0.445542 hours remaining, 209.265625 MB of memory in use. ENERGY: 4377000 608.5455 1691.4796 1763.7104 106.0236 -212510.1223 18329.0183 0.0000 0.0000 34466.9646 -155544.3803 298.9154 -190011.3449 -155444.4388 299.4492 20.2637 54.2570 561885.6256 3.1085 3.0955 PRESSURE: 4378000 -10.6916 71.5455 -92.0288 71.5449 -22.9842 35.4515 -92.0288 35.4513 111.803 GPRESSURE: 4378000 -31.6994 119.988 -162.061 -5.05193 3.54471 37.1084 -7.5478 44.7523 212.988 PRESSAVG: 4378000 4.57268 -19.7215 -15.2918 -19.7216 -17.4396 -13.0165 -15.2918 -13.0165 27.1366 GPRESSAVG: 4378000 5.32146 -19.4459 -15.1026 -19.8227 -17.821 -13.0063 -15.2382 -13.1767 26.9399 TIMING: 4378000 CPU: 11943, 0.00257324/step Wall: 11943, 0.00257324/step, 0.444599 hours remaining, 209.265625 MB of memory in use. ENERGY: 4378000 591.4949 1732.5087 1742.5280 101.2963 -212661.9455 18324.9120 0.0000 0.0000 34674.4096 -155494.7960 300.7145 -190169.2056 -155409.6529 298.8967 26.0425 61.6111 561596.6705 4.7565 4.8134 PRESSURE: 4379000 226.871 50.8923 -35.0737 50.8917 -89.9782 -160.41 -35.0748 -160.411 -86.3751 GPRESSURE: 4379000 253.676 11.1854 -16.7256 137.211 -81.1224 -161.945 -81.1349 -134.091 -15.2486 PRESSAVG: 4379000 -1.09326 48.7256 3.65651 48.7256 29.3712 -5.58539 3.65651 -5.5854 -23.057 GPRESSAVG: 4379000 -1.05088 48.7112 3.73123 48.8573 29.607 -5.27075 3.91963 -5.46595 -23.2654 TIMING: 4379000 CPU: 11945.6, 0.00257453/step Wall: 11945.6, 0.00257453/step, 0.444107 hours remaining, 209.265625 MB of memory in use. ENERGY: 4379000 587.1780 1766.2276 1728.1460 114.1584 -212359.2618 18241.1894 0.0000 0.0000 34367.5766 -155554.7859 298.0534 -189922.3625 -155465.0960 298.5328 16.8393 52.4350 563116.1397 1.7403 1.7636 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 PRESSURE: 4380000 242.033 64.3963 42.6949 64.3958 4.41402 28.1805 42.6962 28.1789 206.08 GPRESSURE: 4380000 315.657 23.5648 44.3625 54.0562 48.6339 34.6725 26.1456 50.1744 171.627 PRESSAVG: 4380000 6.04295 0.13696 30.9813 0.136973 -4.76948 15.8441 30.9813 15.8442 -23.3836 GPRESSAVG: 4380000 5.73622 -0.0873022 31.3574 0.450158 -4.52983 15.4994 30.368 16.0082 -23.5203 TIMING: 4380000 CPU: 11948.2, 0.00258705/step Wall: 11948.2, 0.00258705/step, 0.445547 hours remaining, 209.265625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4380000 577.0161 1799.5304 1715.1395 102.7144 -212595.9201 18521.5792 0.0000 0.0000 34187.5798 -155692.3607 296.4924 -189879.9406 -155611.3514 298.0249 150.8423 178.6391 559859.8216 -7.3701 -7.4380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4380000 LDB: ============= START OF LOAD BALANCING ============== 11952.2 LDB: ============== END OF LOAD BALANCING =============== 11952.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11952.2 LDB: ============= START OF LOAD BALANCING ============== 11952.5 LDB: Largest compute 5843 load 0.022060 is 18.5% of average load 0.119055 LDB: Average compute 0.001338 is 1.1% of average load 0.119055 LDB: TIME 11952.5 LOAD: AVG 0.119055 MAX 0.161906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.25 MB LDB: TIME 11952.5 LOAD: AVG 0.119055 MAX 0.161906 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: TIME 11952.5 LOAD: AVG 0.119055 MAX 0.161906 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11952.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11952.5 PRESSURE: 4381000 38.6068 -2.42323 71.1834 -2.42235 -7.41943 -62.1142 71.1831 -62.1156 -70.8111 GPRESSURE: 4381000 59.81 34.3431 123.205 8.56732 17.9709 -99.4332 94.6238 -9.74939 -24.3904 PRESSAVG: 4381000 1.42549 7.01152 -19.8761 7.0115 23.7369 -2.22106 -19.8761 -2.22109 3.14633 GPRESSAVG: 4381000 1.8215 7.21408 -20.299 6.69116 23.6192 -2.29979 -19.4986 -2.11565 3.179 TIMING: 4381000 CPU: 11950.8, 0.0025918/step Wall: 11950.8, 0.0025918/step, 0.445645 hours remaining, 210.601562 MB of memory in use. ENERGY: 4381000 623.1479 1752.8451 1729.8485 114.1553 -212529.1927 18280.8307 0.0000 0.0000 34251.0322 -155777.3330 297.0427 -190028.3653 -155678.9061 298.1449 -13.2079 17.7968 561215.5408 9.4363 9.5399 PRESSURE: 4382000 -176.536 -138.177 -34.1427 -138.177 -283.369 21.3773 -34.1429 21.376 -441.134 GPRESSURE: 4382000 -120.379 -60.3122 -25.0184 -182.494 -217.615 -22.6862 -95.755 -61.4079 -453.133 PRESSAVG: 4382000 12.0027 -6.13955 0.782645 -6.13952 -9.08525 30.8343 0.78267 30.8343 16.9532 GPRESSAVG: 4382000 11.7911 -6.34139 0.622708 -6.03085 -8.82915 30.7257 0.382077 30.963 16.8904 TIMING: 4382000 CPU: 11953.3, 0.00256487/step Wall: 11953.3, 0.00256487/step, 0.440303 hours remaining, 210.800781 MB of memory in use. ENERGY: 4382000 610.7232 1750.2540 1725.6849 102.2500 -212445.7091 18017.3811 0.0000 0.0000 34319.5274 -155919.8886 297.6367 -190239.4160 -155828.5276 297.6553 -300.3463 -263.7090 561611.6753 6.6235 6.6175 PRESSURE: 4383000 155.694 -124.706 104.647 -124.706 182.564 -113.235 104.647 -113.236 84.6308 GPRESSURE: 4383000 173.245 -82.7696 47.0271 -209.96 162.945 -110.191 134.155 -170.585 175.585 PRESSAVG: 4383000 -42.0365 1.63129 -8.9705 1.63128 45.5523 7.42949 -8.97057 7.42945 -7.54867 GPRESSAVG: 4383000 -42.1366 1.52097 -8.70513 1.28896 45.3542 7.84942 -9.02402 7.26053 -7.43512 TIMING: 4383000 CPU: 11955.9, 0.00256624/step Wall: 11955.9, 0.00256624/step, 0.439826 hours remaining, 210.800781 MB of memory in use. ENERGY: 4383000 590.0363 1764.0224 1742.2689 95.4647 -212740.7316 18543.4361 0.0000 0.0000 34420.6169 -155584.8862 298.5134 -190005.5031 -155493.9286 297.6361 140.9628 170.5918 560102.0335 -1.3443 -1.4058 PRESSURE: 4384000 -22.6772 4.01378 18.05 4.01317 263.734 -207 18.0511 -206.999 -17.9423 GPRESSURE: 4384000 -39.409 -0.843118 -8.03015 -5.54994 312.627 -184.366 86.2905 -325.355 46.0672 PRESSAVG: 4384000 -41.0841 0.34784 -13.7429 0.347866 37.4699 6.80298 -13.7429 6.80297 3.79027 GPRESSAVG: 4384000 -41.2162 0.276952 -13.9112 0.567537 37.5627 7.04897 -13.8251 6.64458 3.93796 TIMING: 4384000 CPU: 11958.5, 0.0025617/step Wall: 11958.5, 0.0025617/step, 0.438335 hours remaining, 210.800781 MB of memory in use. ENERGY: 4384000 613.4558 1833.0080 1726.0670 98.2949 -212776.3197 18532.5128 0.0000 0.0000 34503.5724 -155469.4087 299.2329 -189972.9811 -155381.2179 298.6358 74.3716 106.4284 562582.3039 0.0587 0.0948 LDB: ============= START OF LOAD BALANCING ============== 11962.5 LDB: ============== END OF LOAD BALANCING =============== 11962.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11962.5 LDB: ============= START OF LOAD BALANCING ============== 11962.7 LDB: Largest compute 5830 load 0.021579 is 18.1% of average load 0.119190 LDB: Average compute 0.001334 is 1.1% of average load 0.119190 LDB: TIME 11962.7 LOAD: AVG 0.11919 MAX 0.159304 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.25 MB LDB: TIME 11962.7 LOAD: AVG 0.11919 MAX 0.159304 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: TIME 11962.7 LOAD: AVG 0.11919 MAX 0.159304 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.32 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11962.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11962.8 PRESSURE: 4385000 40.352 42.2991 -26.4187 42.2987 -194.89 -9.73984 -26.4192 -9.74102 -12.6566 GPRESSURE: 4385000 70.4455 9.59189 -11.4938 14.0903 -110.227 -51.7368 -85.874 52.9269 -41.8708 PRESSAVG: 4385000 34.2205 20.9507 -13.1032 20.9507 -26.1575 19.6075 -13.1032 19.6074 15.9546 GPRESSAVG: 4385000 34.2284 20.9219 -13.2074 20.7393 -26.2707 19.7256 -13.039 18.8834 15.5746 TIMING: 4385000 CPU: 11961, 0.00257371/step Wall: 11961, 0.00257371/step, 0.439675 hours remaining, 208.875000 MB of memory in use. ENERGY: 4385000 569.7050 1768.1456 1729.4359 108.5837 -211905.7384 17921.2595 0.0000 0.0000 34380.2506 -155428.3580 298.1634 -189808.6086 -155341.9200 298.6635 -55.7315 -27.2175 561151.7797 8.0059 7.8441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4385000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4385000 WRITING COORDINATES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4386000 -4.43893 167.751 24.0789 167.751 -115.05 -72.969 24.0789 -72.9683 97.1011 GPRESSURE: 4386000 59.5116 153.691 -18.2904 97.369 -68.0702 -49.5361 53.1742 -99.773 87.6598 PRESSAVG: 4386000 16.5565 -4.32669 10.1574 -4.32669 10.6243 21.867 10.1575 21.867 -20.7432 GPRESSAVG: 4386000 16.652 -4.6966 10.4225 -3.99338 10.4043 21.4502 10.2687 22.1159 -20.6181 TIMING: 4386000 CPU: 11963.7, 0.00267229/step Wall: 11963.7, 0.00267229/step, 0.455774 hours remaining, 209.003906 MB of memory in use. ENERGY: 4386000 613.2082 1771.6683 1744.2730 97.9672 -212620.4386 18368.6856 0.0000 0.0000 34379.5337 -155645.1025 298.1571 -190024.6362 -155552.0873 299.1523 -7.4626 26.3671 561693.0451 2.1459 2.1461 PRESSURE: 4387000 -70.9247 0.34972 -92.0806 0.348168 -148.11 -3.23818 -92.0798 -3.23824 -264.799 GPRESSURE: 4387000 -27.2351 8.63277 -74.9922 38.5409 -129.714 77.7792 -218.714 3.41194 -221.737 PRESSAVG: 4387000 -5.96706 10.4997 27.4373 10.4997 17.7586 -29.9545 27.4373 -29.9545 -2.58726 GPRESSAVG: 4387000 -5.99154 10.878 27.2944 10.3981 17.711 -29.8016 27.1959 -29.6821 -2.67079 TIMING: 4387000 CPU: 11966.3, 0.0025573/step Wall: 11966.3, 0.0025573/step, 0.435452 hours remaining, 209.003906 MB of memory in use. ENERGY: 4387000 576.7830 1778.5941 1729.2189 92.6530 -212143.7476 18162.5775 0.0000 0.0000 34398.1402 -155405.7808 298.3185 -189803.9211 -155312.0938 299.0984 -161.2777 -126.2286 562544.5181 3.0681 3.0162 PRESSURE: 4388000 -207.825 -3.3706 54.5287 -3.37138 255.971 89.5706 54.5288 89.5702 -270.408 GPRESSURE: 4388000 -176.912 -19.4809 76.1149 -41.1401 261.817 53.2478 39.6023 196.9 -196.922 PRESSAVG: 4388000 -9.76298 -2.17257 7.87542 -2.17258 8.67362 11.0483 7.87541 11.0483 -0.875021 GPRESSAVG: 4388000 -10.138 -1.91225 7.75887 -2.22234 8.75482 10.957 8.27542 11.0419 -0.845911 TIMING: 4388000 CPU: 11968.8, 0.00256773/step Wall: 11968.8, 0.00256773/step, 0.436515 hours remaining, 209.003906 MB of memory in use. ENERGY: 4388000 644.9286 1824.0134 1756.1811 94.9611 -212214.5135 18129.0068 0.0000 0.0000 34450.7045 -155314.7179 298.7744 -189765.4224 -155219.3714 298.9820 -74.0871 -37.3388 561345.5654 -0.6548 -0.7430 LDB: ============= START OF LOAD BALANCING ============== 11972.9 LDB: ============== END OF LOAD BALANCING =============== 11972.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11972.9 LDB: ============= START OF LOAD BALANCING ============== 11973.1 LDB: Largest compute 5843 load 0.021006 is 17.6% of average load 0.119096 LDB: Average compute 0.001328 is 1.1% of average load 0.119096 LDB: TIME 11973.1 LOAD: AVG 0.119096 MAX 0.157877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.16 MB LDB: TIME 11973.1 LOAD: AVG 0.119096 MAX 0.157877 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: TIME 11973.1 LOAD: AVG 0.119096 MAX 0.157877 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.16 MB LDB: ============== END OF LOAD BALANCING =============== 11973.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11973.1 PRESSURE: 4389000 -320.573 -0.115226 5.11318 -0.114975 -159.11 24.6546 5.1142 24.656 -162.829 GPRESSURE: 4389000 -304.159 27.8069 41.4515 9.81007 -149.454 66.9332 -30.4207 44.0549 -92.7412 PRESSAVG: 4389000 34.0328 -36.3175 16.9605 -36.3174 6.82465 2.12789 16.9605 2.12789 -25.8863 GPRESSAVG: 4389000 34.0274 -36.4504 16.6878 -36.4077 7.05421 2.22659 16.8561 2.16925 -25.9649 TIMING: 4389000 CPU: 11971.4, 0.00257383/step Wall: 11971.4, 0.00257383/step, 0.436835 hours remaining, 211.500000 MB of memory in use. ENERGY: 4389000 587.6020 1848.7624 1756.5190 92.5738 -211959.0411 17811.0017 0.0000 0.0000 34440.7231 -155421.8591 298.6878 -189862.5822 -155323.5656 299.4951 -214.1708 -182.1182 562578.4196 4.9904 5.0389 PRESSURE: 4390000 40.662 -3.38061 99.638 -3.38075 116.154 -24.4542 99.638 -24.4545 -97.1898 GPRESSURE: 4390000 126.786 -23.0557 176.215 5.09695 69.7567 -60.635 12.7593 31.459 -46.3309 PRESSAVG: 4390000 30.2055 -2.13656 58.2696 -2.13658 -42.362 29.6861 58.2696 29.6861 0.223315 GPRESSAVG: 4390000 30.4409 -2.28838 58.3434 -1.80269 -42.5202 28.9714 58.5657 30.0632 0.450599 TIMING: 4390000 CPU: 11974, 0.00256303/step Wall: 11974, 0.00256303/step, 0.434291 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: 4390000 632.1501 1822.0237 1725.7931 106.2550 -212594.6937 18335.8910 0.0000 0.0000 34496.6504 -155475.9302 299.1728 -189972.5807 -155386.5553 299.5656 19.8755 50.0707 561518.1178 -3.9777 -3.8762 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 -133.333 145.081 -13.6063 145.081 -38.4551 62.9901 -13.6056 62.9907 -184.8 GPRESSURE: 4391000 -101.701 100.925 -39.4704 86.3526 25.9837 75.6456 -45.2331 44.5418 -190.447 PRESSAVG: 4391000 12.3377 7.46082 -4.70375 7.46081 36.431 23.1488 -4.70374 23.1488 -43.3124 GPRESSAVG: 4391000 12.142 7.53146 -4.93468 7.25778 36.4311 23.9172 -4.44113 22.7057 -43.3025 TIMING: 4391000 CPU: 11976.6, 0.00258589/step Wall: 11976.6, 0.00258589/step, 0.437446 hours remaining, 211.828125 MB of memory in use. ENERGY: 4391000 597.2613 1780.6191 1731.1112 125.2119 -212495.7192 18183.9345 0.0000 0.0000 34427.4354 -155650.1457 298.5726 -190077.5811 -155553.7249 298.7978 -118.8625 -88.7213 561671.6881 1.8188 1.7569 PRESSURE: 4392000 -127.707 -21.2678 -20.713 -21.2677 -333.246 -135.986 -20.7123 -135.985 -223.254 GPRESSURE: 4392000 -140.255 -22.1303 -60.9374 -20.3935 -286.323 -187.161 -85.9901 -70.3179 -148.197 PRESSAVG: 4392000 -33.505 17.4836 -16.1405 17.4836 24.6988 16.8585 -16.1405 16.8585 16.5396 GPRESSAVG: 4392000 -33.1852 17.2458 -16.5276 17.3699 24.4648 17.2499 -16.4467 16.8159 16.6417 TIMING: 4392000 CPU: 11979.1, 0.00255924/step Wall: 11979.1, 0.00255924/step, 0.432227 hours remaining, 211.828125 MB of memory in use. ENERGY: 4392000 623.4425 1808.6932 1720.3833 101.9748 -212223.6140 17996.9885 0.0000 0.0000 34630.1756 -155341.9560 300.3308 -189972.1316 -155257.4527 299.6572 -228.0691 -191.5918 560096.0945 2.5778 2.6404 LDB: ============= START OF LOAD BALANCING ============== 11983.1 LDB: ============== END OF LOAD BALANCING =============== 11983.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11983.1 LDB: ============= START OF LOAD BALANCING ============== 11983.4 LDB: Largest compute 5830 load 0.021584 is 18.1% of average load 0.119118 LDB: Average compute 0.001329 is 1.1% of average load 0.119118 LDB: TIME 11983.4 LOAD: AVG 0.119118 MAX 0.158118 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.59 MB LDB: TIME 11983.4 LOAD: AVG 0.119118 MAX 0.158118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.793 MB LDB: TIME 11983.4 LOAD: AVG 0.119118 MAX 0.158118 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11983.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11983.4 PRESSURE: 4393000 -55.9391 -29.3113 20.5454 -29.312 -148.845 23.041 20.545 23.0424 118.472 GPRESSURE: 4393000 33.0635 -13.0478 12.5486 -3.4185 -136.502 -22.5594 -40.7445 32.9338 108.308 PRESSAVG: 4393000 -74.1692 3.12423 26.6085 3.12424 63.8101 -20.7721 26.6085 -20.7721 4.24529 GPRESSAVG: 4393000 -74.2858 3.24867 27.1885 3.24741 63.9493 -21.5236 26.2969 -20.2186 4.3929 TIMING: 4393000 CPU: 11981.7, 0.00257836/step Wall: 11981.7, 0.00257836/step, 0.43474 hours remaining, 210.671875 MB of memory in use. ENERGY: 4393000 593.6550 1784.0397 1720.9249 103.8653 -212201.6439 18155.0141 0.0000 0.0000 34550.2985 -155293.8464 299.6381 -189844.1449 -155198.7188 299.5246 -28.7705 1.6234 561934.0327 -2.0379 -1.9812 PRESSURE: 4394000 44.4526 97.6678 -21.9896 97.6686 87.5595 -18.334 -21.9896 -18.3345 22.998 GPRESSURE: 4394000 115.702 165.686 -122.756 48.1929 74.7554 9.37947 -4.26217 -5.67892 75.0675 PRESSAVG: 4394000 29.9344 19.6288 9.30778 19.6288 -20.2069 10.4271 9.3078 10.4271 -11.8963 GPRESSAVG: 4394000 30.0454 19.2674 8.45022 19.6905 -20.3066 10.8732 9.78521 9.86169 -11.831 TIMING: 4394000 CPU: 11984.3, 0.0025667/step Wall: 11984.3, 0.0025667/step, 0.432061 hours remaining, 210.738281 MB of memory in use. ENERGY: 4394000 599.9214 1813.8841 1742.3807 107.3006 -212719.3499 18459.8720 0.0000 0.0000 34612.4881 -155383.5029 300.1774 -189995.9911 -155289.3808 299.5678 51.6701 88.5084 561001.5640 -0.7229 -0.6974 PRESSURE: 4395000 -102.385 0.0996899 76.6949 0.0998351 -25.2652 221.96 76.6958 221.961 124.208 GPRESSURE: 4395000 -95.3141 -31.9471 37.0427 -34.3783 30.8922 206.035 95.1773 203.536 181.246 PRESSAVG: 4395000 12.3373 31.1056 3.23063 31.1055 -19.0723 43.3901 3.23062 43.39 5.52243 GPRESSAVG: 4395000 12.2839 31.1794 3.56638 30.9611 -18.8342 43.2681 2.85169 43.3426 5.63927 TIMING: 4395000 CPU: 11986.8, 0.00256689/step Wall: 11986.8, 0.00256689/step, 0.43138 hours remaining, 210.738281 MB of memory in use. ENERGY: 4395000 612.0623 1807.3501 1737.3904 109.1262 -212591.9533 18394.3820 0.0000 0.0000 34300.0183 -155631.6238 297.4675 -189931.6421 -155537.3231 298.7136 -1.1475 38.9415 562951.8317 -0.4042 -0.3037 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 -154.765 54.809 59.276 54.8096 -282.144 77.825 59.2747 77.8257 -318.818 GPRESSURE: 4396000 -136.833 55.2433 29.97 65.805 -232.205 29.4506 73.6573 136.485 -282.936 PRESSAVG: 4396000 5.27999 -27.3912 10.8086 -27.3913 29.5664 39.3679 10.8086 39.3679 -5.53818 GPRESSAVG: 4396000 5.18341 -26.9636 11.1887 -27.2836 29.699 39.3483 10.8206 39.2168 -5.48618 TIMING: 4396000 CPU: 11989.4, 0.00258503/step Wall: 11989.4, 0.00258503/step, 0.43371 hours remaining, 210.738281 MB of memory in use. ENERGY: 4396000 616.9558 1738.9310 1736.3628 110.6613 -211669.7138 17806.9730 0.0000 0.0000 34297.7434 -155362.0866 297.4478 -189659.8300 -155264.4718 299.3759 -251.9088 -217.3247 562970.6731 9.7694 9.7988 LDB: ============= START OF LOAD BALANCING ============== 11993.4 LDB: ============== END OF LOAD BALANCING =============== 11993.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11993.4 LDB: ============= START OF LOAD BALANCING ============== 11993.7 LDB: Largest compute 5830 load 0.021324 is 17.9% of average load 0.119067 LDB: Average compute 0.001329 is 1.1% of average load 0.119067 LDB: TIME 11993.7 LOAD: AVG 0.119067 MAX 0.160791 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 11993.7 LOAD: AVG 0.119067 MAX 0.160791 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: TIME 11993.7 LOAD: AVG 0.119067 MAX 0.160791 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 11993.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 11993.7 PRESSURE: 4397000 -176.022 92.1012 103.415 92.1012 93.8383 95.1849 103.415 95.184 201.38 GPRESSURE: 4397000 -121.342 100.617 68.7289 82.9787 114.471 67.6519 151.968 82.1042 236.888 PRESSAVG: 4397000 -6.01489 13.2252 -10.3395 13.2252 -4.93332 -2.27708 -10.3395 -2.27712 -5.04412 GPRESSAVG: 4397000 -5.72578 13.2945 -10.3857 13.2373 -5.23428 -1.59639 -10.0574 -2.52852 -5.04946 TIMING: 4397000 CPU: 11992, 0.00258232/step Wall: 11992, 0.00258232/step, 0.432539 hours remaining, 209.132812 MB of memory in use. ENERGY: 4397000 607.9527 1808.8340 1739.7502 107.2683 -211851.9811 18124.0461 0.0000 0.0000 34356.5628 -155107.5669 297.9579 -189464.1297 -155018.3872 299.0450 39.7320 76.6724 562226.1279 -5.3308 -5.3365 PRESSURE: 4398000 8.63026 -36.1101 -86.3425 -36.11 -172.425 99.5047 -86.3416 99.5046 -141.802 GPRESSURE: 4398000 54.4004 24.8224 -84.0285 -95.5347 -163.616 86.7878 -67.6583 66.267 -90.4622 PRESSAVG: 4398000 10.7879 -16.2839 -27.5294 -16.2839 27.9434 -19.1894 -27.5294 -19.1894 -5.05695 GPRESSAVG: 4398000 10.6783 -16.7223 -27.4324 -16.57 28.2552 -19.3175 -27.6296 -18.6645 -5.25741 TIMING: 4398000 CPU: 11994.5, 0.00255417/step Wall: 11994.5, 0.00255417/step, 0.427114 hours remaining, 209.203125 MB of memory in use. ENERGY: 4398000 605.7346 1800.0778 1747.2277 94.2755 -211745.7744 18011.4508 0.0000 0.0000 34440.8463 -155046.1616 298.6889 -189487.0080 -154963.7319 299.6066 -101.8658 -66.5591 561935.5944 11.2248 11.2254 PRESSURE: 4399000 121.264 -163.778 27.0454 -163.777 -123.714 28.3139 27.0451 28.3135 228.985 GPRESSURE: 4399000 93.8086 -116.829 76.9283 -198.999 -39.3876 21.0867 -6.53975 81.0915 264.857 PRESSAVG: 4399000 53.9286 1.48118 6.80893 1.48118 -26.1015 8.31644 6.80892 8.3165 -36.7203 GPRESSAVG: 4399000 53.6196 1.66361 6.37906 1.36833 -26.0934 7.73526 7.10401 8.63868 -36.5631 TIMING: 4399000 CPU: 11997.1, 0.00255696/step Wall: 11997.1, 0.00255696/step, 0.426871 hours remaining, 209.203125 MB of memory in use. ENERGY: 4399000 583.5952 1739.8668 1735.1117 89.7870 -211945.4582 17953.3185 0.0000 0.0000 34581.1968 -155262.5822 299.9061 -189843.7790 -155165.6493 299.7223 75.5118 106.4262 559078.3596 -2.9644 -3.0123 PRESSURE: 4400000 -37.7031 -52.8869 162.318 -52.8868 -187.606 -15.1183 162.317 -15.1177 -74.5638 GPRESSURE: 4400000 -50.2515 23.3264 186.19 51.3083 -149.917 -32.4935 127.075 54.6158 2.00352 PRESSAVG: 4400000 17.5795 -43.1375 4.3661 -43.1375 -3.27767 -9.72632 4.36608 -9.72629 -11.3327 GPRESSAVG: 4400000 17.4252 -43.209 4.11628 -42.4971 -3.37454 -9.4101 4.57145 -10.2082 -11.3147 TIMING: 4400000 CPU: 11999.7, 0.00255997/step Wall: 11999.7, 0.00255997/step, 0.426662 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: 4400000 594.1187 1762.4119 1733.5963 96.4186 -212161.5223 18150.2084 0.0000 0.0000 34506.5877 -155318.1807 299.2590 -189824.7685 -155224.8447 299.0144 -99.9577 -66.0550 563338.8742 0.9897 0.9120 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4400000 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 LDB: ============= START OF LOAD BALANCING ============== 12003.8 LDB: ============== END OF LOAD BALANCING =============== 12003.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12003.8 LDB: ============= START OF LOAD BALANCING ============== 12004 LDB: Largest compute 5830 load 0.022381 is 18.8% of average load 0.119075 LDB: Average compute 0.001335 is 1.1% of average load 0.119075 LDB: TIME 12004 LOAD: AVG 0.119075 MAX 0.157037 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.254 MB LDB: TIME 12004 LOAD: AVG 0.119075 MAX 0.157037 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: TIME 12004 LOAD: AVG 0.119075 MAX 0.157037 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.457 MB LDB: ============== END OF LOAD BALANCING =============== 12004 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12004 PRESSURE: 4401000 48.3388 -38.0418 -2.07683 -38.0411 28.0553 -190.634 -2.07713 -190.635 84.1102 GPRESSURE: 4401000 46.1139 -127.282 -16.9523 8.93033 101.791 -125.954 37.2534 -184.107 109.577 PRESSAVG: 4401000 21.7834 -13.5645 4.6143 -13.5645 -17.2031 30.9311 4.61432 30.9311 5.90053 GPRESSAVG: 4401000 21.7816 -13.7038 4.78198 -13.9995 -17.0475 30.739 4.44861 31.0754 5.88626 TIMING: 4401000 CPU: 12002.3, 0.00264328/step Wall: 12002.3, 0.00264328/step, 0.439813 hours remaining, 208.222656 MB of memory in use. ENERGY: 4401000 620.5100 1771.6433 1720.8077 106.4649 -212209.6060 18181.6882 0.0000 0.0000 34567.5403 -155240.9517 299.7876 -189808.4919 -155148.7048 299.3926 53.5014 85.8272 560489.0417 3.4936 3.5401 PRESSURE: 4402000 -108.183 50.6398 14.4945 50.6396 13.5056 14.3431 14.4953 14.3426 -284.591 GPRESSURE: 4402000 -46.3421 66.1712 58.5248 34.0571 37.6759 -3.17011 4.77429 32.4735 -274.125 PRESSAVG: 4402000 12.1239 -13.1869 -10.4585 -13.1869 4.14285 5.82881 -10.4585 5.82879 1.56873 GPRESSAVG: 4402000 12.212 -13.2323 -10.6207 -13.2241 3.82041 5.93629 -10.5433 5.47335 1.54421 TIMING: 4402000 CPU: 12004.9, 0.00256269/step Wall: 12004.9, 0.00256269/step, 0.425692 hours remaining, 208.425781 MB of memory in use. ENERGY: 4402000 585.2534 1706.8885 1717.3807 108.5646 -212038.5783 18035.3928 0.0000 0.0000 34515.6397 -155369.4586 299.3375 -189885.0984 -155269.2889 299.6226 -126.4228 -94.2636 561551.7006 5.9452 5.8589 PRESSURE: 4403000 117.844 -55.015 135.824 -55.0149 216.075 -115.107 135.825 -115.107 247.789 GPRESSURE: 4403000 134.162 -46.447 77.0198 -56.846 309.324 -81.4361 135.09 -148.714 246.332 PRESSAVG: 4403000 0.805489 21.6303 0.124995 21.6303 -6.42249 -31.6353 0.124993 -31.6353 21.2024 GPRESSAVG: 4403000 0.619038 21.6578 0.265989 21.4459 -6.03236 -31.6441 -0.122836 -31.5909 21.0054 TIMING: 4403000 CPU: 12007.4, 0.0025782/step Wall: 12007.4, 0.0025782/step, 0.427551 hours remaining, 208.425781 MB of memory in use. ENERGY: 4403000 621.3874 1812.0421 1711.0555 103.1641 -212567.0255 18641.5285 0.0000 0.0000 34676.1659 -155001.6820 300.7297 -189677.8479 -154913.8861 299.5773 193.9027 229.9393 561656.2173 5.1951 5.1974 PRESSURE: 4404000 -70.973 38.4729 -185.913 38.4734 124.689 -130.557 -185.914 -130.557 -408.71 GPRESSURE: 4404000 -28.3187 6.20747 -107.831 -8.42966 97.8464 -125.151 -196.103 -125.121 -316.982 PRESSAVG: 4404000 -6.80536 3.64861 13.251 3.64856 6.37578 -11.8887 13.251 -11.8887 6.33701 GPRESSAVG: 4404000 -6.70269 3.47505 13.473 3.76266 6.23976 -11.7296 13.5762 -11.9915 6.36593 TIMING: 4404000 CPU: 12010, 0.00257322/step Wall: 12010, 0.00257322/step, 0.426011 hours remaining, 208.425781 MB of memory in use. ENERGY: 4404000 551.0675 1806.3536 1711.3719 103.7574 -212219.9568 18069.2412 0.0000 0.0000 34593.9190 -155384.2461 300.0164 -189978.1651 -155292.5111 299.9824 -118.3315 -82.4849 561022.4687 1.9691 1.9677 LDB: ============= START OF LOAD BALANCING ============== 12014 LDB: ============== END OF LOAD BALANCING =============== 12014 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12014.1 LDB: ============= START OF LOAD BALANCING ============== 12014.3 LDB: Largest compute 5843 load 0.023003 is 19.3% of average load 0.119085 LDB: Average compute 0.001335 is 1.1% of average load 0.119085 LDB: TIME 12014.3 LOAD: AVG 0.119085 MAX 0.15678 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.453 MB LDB: TIME 12014.3 LOAD: AVG 0.119085 MAX 0.15678 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.508 MB LDB: TIME 12014.3 LOAD: AVG 0.119085 MAX 0.15678 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.508 MB LDB: ============== END OF LOAD BALANCING =============== 12014.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12014.3 PRESSURE: 4405000 98.9606 32.3793 -75.3449 32.3796 -89.8503 35.5869 -75.3464 35.5868 63.5208 GPRESSURE: 4405000 137.865 85.6365 -61.1553 -3.40631 -14.7113 54.4818 -84.2798 74.2808 45.8501 PRESSAVG: 4405000 3.48705 -10.8077 -6.36387 -10.8077 1.94083 12.7788 -6.36385 12.7788 -10.1731 GPRESSAVG: 4405000 3.63853 -11.1387 -6.66398 -10.3949 1.99251 13.0287 -6.79858 12.5449 -10.4044 TIMING: 4405000 CPU: 12012.6, 0.00258562/step Wall: 12012.6, 0.00258562/step, 0.427345 hours remaining, 209.386719 MB of memory in use. ENERGY: 4405000 613.3974 1836.8041 1712.9138 99.2157 -212042.4380 18174.9111 0.0000 0.0000 34356.8330 -155248.3628 297.9603 -189605.1958 -155158.6959 299.2926 24.2104 56.3346 561720.7085 -1.5817 -1.5911 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 160.881 190.982 -88.5268 190.982 -73.8454 -163.19 -88.5274 -163.189 -170.329 GPRESSURE: 4406000 175.646 170.224 -66.5022 148.241 -45.2517 -195.047 -30.6671 -139.629 -133.406 PRESSAVG: 4406000 -1.78087 13.2847 7.85929 13.2848 -3.05452 -15.7727 7.85931 -15.7727 -8.87504 GPRESSAVG: 4406000 -1.86816 13.9695 7.89728 12.9474 -3.43408 -16.0333 8.19371 -15.5401 -8.52151 TIMING: 4406000 CPU: 12015.2, 0.00258779/step Wall: 12015.2, 0.00258779/step, 0.426986 hours remaining, 209.386719 MB of memory in use. ENERGY: 4406000 576.2415 1764.3799 1739.1818 106.8952 -212226.5457 18041.0228 0.0000 0.0000 34352.9390 -155645.8856 297.9265 -189998.8246 -155559.0067 299.3017 -27.7648 -1.0040 561168.0332 -4.5701 -4.6079 PRESSURE: 4407000 58.0295 -71.6929 -85.8598 -71.6933 9.19178 -102.395 -85.8594 -102.393 -143.255 GPRESSURE: 4407000 105.434 52.1292 -10.5345 -43.9691 46.2235 -97.9173 -116.121 -93.7526 -138.399 PRESSAVG: 4407000 4.61109 21.9223 -4.83047 21.9223 52.0026 2.90255 -4.83046 2.90257 -41.4986 GPRESSAVG: 4407000 4.57967 21.9529 -4.67739 22.1287 52.1887 2.80156 -4.72712 2.93173 -41.6707 TIMING: 4407000 CPU: 12017.8, 0.00257121/step Wall: 12017.8, 0.00257121/step, 0.423536 hours remaining, 209.386719 MB of memory in use. ENERGY: 4407000 593.4741 1781.8479 1763.6454 109.6122 -212422.2256 18119.7162 0.0000 0.0000 34686.1097 -155367.8201 300.8159 -190053.9298 -155279.4170 298.9193 -25.3446 4.4194 561678.6219 5.0384 5.0326 PRESSURE: 4408000 264.525 -154.808 -18.4042 -154.807 71.0879 -135.942 -18.4045 -135.941 -99.4803 GPRESSURE: 4408000 303.557 -210.991 -80.0634 -82.0766 117.87 -78.3772 -62.5614 -152.887 -82.6808 PRESSAVG: 4408000 45.8089 17.2512 -1.21072 17.2512 -11.2709 -22.0252 -1.21074 -22.0252 -31.5265 GPRESSAVG: 4408000 45.7259 17.1596 -1.61202 17.0588 -11.2751 -22.3711 -0.959655 -21.9946 -31.3945 TIMING: 4408000 CPU: 12020.3, 0.00258043/step Wall: 12020.3, 0.00258043/step, 0.424338 hours remaining, 209.386719 MB of memory in use. ENERGY: 4408000 626.9402 1697.3540 1745.3344 100.6063 -212410.8429 18331.9649 0.0000 0.0000 34528.8663 -155379.7767 299.4522 -189908.6430 -155290.3853 299.1003 78.7109 112.9154 560213.7206 1.0038 1.0187 LDB: ============= START OF LOAD BALANCING ============== 12024.4 LDB: ============== END OF LOAD BALANCING =============== 12024.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12024.4 LDB: ============= START OF LOAD BALANCING ============== 12024.6 LDB: Largest compute 5843 load 0.023836 is 20.0% of average load 0.119066 LDB: Average compute 0.001337 is 1.1% of average load 0.119066 LDB: TIME 12024.6 LOAD: AVG 0.119066 MAX 0.159863 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 12024.6 LOAD: AVG 0.119066 MAX 0.159863 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 12024.6 LOAD: AVG 0.119066 MAX 0.159863 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 12024.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12024.6 PRESSURE: 4409000 65.7878 -144.724 -17.5836 -144.725 -178.649 -155.988 -17.5833 -155.987 -293.018 GPRESSURE: 4409000 119.099 -108.159 56.8695 -140.389 -139.974 -130.276 -81.3879 -139.994 -280.822 PRESSAVG: 4409000 35.1586 26.4353 -14.6742 26.4354 -35.9748 -27.2781 -14.6742 -27.2781 2.3555 GPRESSAVG: 4409000 35.3511 26.3665 -15.0507 26.9177 -35.8007 -26.9883 -14.3112 -27.5821 2.26371 TIMING: 4409000 CPU: 12022.9, 0.00259464/step Wall: 12022.9, 0.00259464/step, 0.425954 hours remaining, 207.652344 MB of memory in use. ENERGY: 4409000 607.2187 1798.7760 1711.4899 103.6457 -212081.1122 18050.9249 0.0000 0.0000 34612.6032 -155196.4538 300.1784 -189809.0569 -155104.2712 299.4257 -135.2931 -100.5656 562337.9491 0.5131 0.6047 PRESSURE: 4410000 248.004 118.521 -69.4236 118.521 -101.267 47.3676 -69.4244 47.3674 111.688 GPRESSURE: 4410000 260.823 90.2424 -67.9419 149.607 -30.483 10.9268 -65.391 8.66072 136.83 PRESSAVG: 4410000 0.0441435 -18.7993 27.0203 -18.7993 -3.03165 9.19859 27.0203 9.19859 0.240219 GPRESSAVG: 4410000 -0.0254103 -18.6248 27.4952 -18.7792 -3.13765 8.96974 26.5744 9.07646 0.243764 TIMING: 4410000 CPU: 12025.5, 0.00257987/step Wall: 12025.5, 0.00257987/step, 0.422812 hours remaining, 207.855469 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: 4410000 603.2309 1854.1297 1757.4937 100.0924 -212109.3292 18343.9200 0.0000 0.0000 34496.3958 -154954.0667 299.1706 -189450.4626 -154864.1776 300.1023 86.1417 122.3897 561656.8553 -0.9158 -0.9731 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 -44.9415 -54.3455 16.1844 -54.3454 -175.531 -12.9412 16.1846 -12.9419 -176.407 GPRESSURE: 4411000 -6.05204 -184.682 -76.9112 20.933 -124.605 -33.3757 9.21352 49.7788 -161.022 PRESSAVG: 4411000 2.42714 1.06478 1.59433 1.0648 18.7875 27.0705 1.59438 27.0705 -9.3558 GPRESSAVG: 4411000 2.44232 0.738627 1.43898 1.13136 18.6716 27.1803 1.75188 27.3237 -9.15379 TIMING: 4411000 CPU: 12028.1, 0.00258958/step Wall: 12028.1, 0.00258958/step, 0.423684 hours remaining, 207.855469 MB of memory in use. ENERGY: 4411000 663.3030 1768.1460 1753.1930 102.1277 -212105.3545 18160.7488 0.0000 0.0000 34677.8325 -154980.0035 300.7441 -189657.8360 -154893.4524 300.7485 -132.2933 -97.2264 561681.7846 3.9529 3.9867 PRESSURE: 4412000 223.512 -31.5274 78.5435 -31.5273 238.466 186.362 78.5428 186.363 62.2213 GPRESSURE: 4412000 232.857 -125.488 74.3957 50.0449 330.801 142.588 67.2356 229.02 70.695 PRESSAVG: 4412000 31.2724 7.40779 14.9179 7.40778 50.2857 35.6545 14.9179 35.6544 -67.945 GPRESSAVG: 4412000 31.1441 7.63757 14.878 7.46189 50.3909 35.591 14.3623 35.9213 -67.6703 TIMING: 4412000 CPU: 12030.7, 0.00255761/step Wall: 12030.7, 0.00255761/step, 0.417743 hours remaining, 207.855469 MB of memory in use. ENERGY: 4412000 587.6482 1762.1976 1736.8384 99.1655 -212437.7542 18428.2176 0.0000 0.0000 34564.8104 -155258.8766 299.7640 -189823.6869 -155165.2525 299.4613 174.7332 211.4511 561401.4110 4.5377 4.6215 LDB: ============= START OF LOAD BALANCING ============== 12034.7 LDB: ============== END OF LOAD BALANCING =============== 12034.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12034.7 LDB: ============= START OF LOAD BALANCING ============== 12035 LDB: Largest compute 5843 load 0.024145 is 20.3% of average load 0.119076 LDB: Average compute 0.001338 is 1.1% of average load 0.119076 LDB: TIME 12035 LOAD: AVG 0.119076 MAX 0.159731 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.195 MB LDB: TIME 12035 LOAD: AVG 0.119076 MAX 0.159731 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: TIME 12035 LOAD: AVG 0.119076 MAX 0.159731 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.199 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12035 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12035 PRESSURE: 4413000 -7.04713 -56.4581 -162.428 -56.4581 58.3888 185.503 -162.429 185.502 -69.5994 GPRESSURE: 4413000 -22.5659 -8.03098 -80.9559 -101.37 88.5415 221.642 -148.135 205.287 10.9409 PRESSAVG: 4413000 -3.51954 11.0303 -3.94244 11.0303 -7.54864 28.5352 -3.94245 28.5352 2.65686 GPRESSAVG: 4413000 -3.50836 10.8508 -4.32108 11.0353 -7.21704 28.4347 -4.10732 28.2693 2.64352 TIMING: 4413000 CPU: 12033.2, 0.00257965/step Wall: 12033.2, 0.00257965/step, 0.420627 hours remaining, 207.339844 MB of memory in use. ENERGY: 4413000 587.7753 1781.1927 1711.5922 108.2488 -212410.1136 18420.2262 0.0000 0.0000 34669.2408 -155131.8377 300.6696 -189801.0785 -155032.5786 299.7803 -6.0859 25.6388 562354.5480 -2.8038 -2.6940 PRESSURE: 4414000 346.406 28.2037 -80.8303 28.2041 288.163 -27.0713 -80.8299 -27.0713 56.2143 GPRESSURE: 4414000 385.982 122.047 -62.1067 -24.2825 335.43 -15.1936 -19.6718 -29.0459 72.4059 PRESSAVG: 4414000 12.5967 26.8775 -10.9153 26.8775 0.885189 15.5434 -10.9153 15.5434 1.81576 GPRESSAVG: 4414000 12.9406 27.4498 -10.8228 26.6913 0.749861 15.7393 -10.4019 15.4023 1.59027 TIMING: 4414000 CPU: 12035.8, 0.00256476/step Wall: 12035.8, 0.00256476/step, 0.417486 hours remaining, 207.339844 MB of memory in use. ENERGY: 4414000 624.4359 1805.5065 1747.7611 97.4375 -212404.5807 18600.1383 0.0000 0.0000 34554.2091 -154975.0922 299.6720 -189529.3012 -154882.8535 299.7509 230.2610 264.6063 560495.7015 5.0992 5.0936 WRITING VELOCITIES TO RESTART FILE AT STEP 4415000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4415000 WRITING COORDINATES TO RESTART FILE AT STEP 4415000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4415000 28.8027 -58.0867 -111.746 -58.0873 53.5097 -74.8958 -111.746 -74.8949 347.039 GPRESSURE: 4415000 35.439 -113.75 -136.498 -41.8274 159.245 10.0603 -118.081 -111.66 346.828 PRESSAVG: 4415000 11.3808 20.9568 -23.6923 20.9568 -8.33173 4.76325 -23.6923 4.76323 27.6463 GPRESSAVG: 4415000 11.3513 20.9244 -23.2914 21.0257 -8.36313 4.67413 -24.3006 4.77869 27.7524 TIMING: 4415000 CPU: 12038.5, 0.00264134/step Wall: 12038.5, 0.00264134/step, 0.429217 hours remaining, 207.339844 MB of memory in use. ENERGY: 4415000 600.9105 1805.7909 1753.5749 107.8816 -212812.8216 18393.6990 0.0000 0.0000 34523.7360 -155627.2288 299.4077 -190150.9648 -155530.5667 299.9166 143.1172 180.5039 558991.8350 10.2318 10.2468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4415000 PRESSURE: 4416000 -64.7089 112.309 -113.164 112.308 106.58 -87.217 -113.163 -87.2187 -14.5173 GPRESSURE: 4416000 -2.3983 159.393 -136.428 -21.7748 123.675 -137.462 -129.959 -72.8541 -3.67861 PRESSAVG: 4416000 -4.25313 37.7153 16.6716 37.7153 12.507 -0.195543 16.6717 -0.195525 -8.19779 GPRESSAVG: 4416000 -4.40133 37.8419 16.3269 37.4838 12.4262 0.0807809 17.0837 0.129715 -8.22102 TIMING: 4416000 CPU: 12041, 0.0025698/step Wall: 12041, 0.0025698/step, 0.416879 hours remaining, 207.339844 MB of memory in use. ENERGY: 4416000 592.1805 1739.2964 1736.4965 97.5190 -212275.0633 18134.3468 0.0000 0.0000 34628.9468 -155346.2773 300.3202 -189975.2241 -155247.8016 299.0551 9.1179 39.1992 561074.0435 0.0187 -0.0654 LDB: ============= START OF LOAD BALANCING ============== 12045 LDB: ============== END OF LOAD BALANCING =============== 12045 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12045 LDB: ============= START OF LOAD BALANCING ============== 12045.3 LDB: Largest compute 5843 load 0.024407 is 20.5% of average load 0.119064 LDB: Average compute 0.001347 is 1.1% of average load 0.119064 LDB: TIME 12045.3 LOAD: AVG 0.119064 MAX 0.161111 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.387 MB LDB: TIME 12045.3 LOAD: AVG 0.119064 MAX 0.161111 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: TIME 12045.3 LOAD: AVG 0.119064 MAX 0.161111 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.461 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12045.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12045.3 PRESSURE: 4417000 -83.9187 58.4958 6.58077 58.4965 157.321 -89.1237 6.58117 -89.124 -11.7012 GPRESSURE: 4417000 -4.31584 -13.6933 38.613 74.8491 216.523 -221.27 -31.5875 56.0129 -43.4183 PRESSAVG: 4417000 -22.7694 -5.52352 28.0449 -5.52349 -3.78702 32.4189 28.0449 32.419 2.50728 GPRESSAVG: 4417000 -22.9889 -5.4357 27.7789 -5.23282 -3.67258 32.0674 28.3596 32.7715 2.59074 TIMING: 4417000 CPU: 12043.6, 0.00257445/step Wall: 12043.6, 0.00257445/step, 0.416918 hours remaining, 208.109375 MB of memory in use. ENERGY: 4417000 580.4178 1765.6767 1740.5047 105.1421 -212647.8385 18287.3539 0.0000 0.0000 34333.1183 -155835.6250 297.7546 -190168.7432 -155747.1566 298.4962 20.5671 56.2629 559914.2843 -8.0164 -8.0236 PRESSURE: 4418000 -84.826 150.798 -26.4496 150.799 -182.693 44.1088 -26.449 44.1084 -319.611 GPRESSURE: 4418000 -39.1914 143.811 -37.6831 156.514 -156.967 -24.4191 38.3886 101.406 -291.095 PRESSAVG: 4418000 25.6045 -18.545 6.58498 -18.545 -19.4721 -0.530508 6.58497 -0.530519 -10.3746 GPRESSAVG: 4418000 25.6317 -18.9344 6.69101 -18.0461 -19.3626 -0.286779 6.22483 -1.04169 -10.6868 TIMING: 4418000 CPU: 12046.2, 0.00257439/step Wall: 12046.2, 0.00257439/step, 0.416194 hours remaining, 208.312500 MB of memory in use. ENERGY: 4418000 617.1228 1779.8134 1754.0987 109.2273 -211817.9006 17981.3692 0.0000 0.0000 34436.8994 -155139.3697 298.6547 -189576.2692 -155045.3285 299.6031 -195.7099 -162.4178 562794.7233 -1.4141 -1.4725 PRESSURE: 4419000 150.973 -6.43073 -6.6065 -6.43156 14.6267 129.153 -6.60528 129.153 67.1104 GPRESSURE: 4419000 220.649 -54.8238 52.8085 5.72415 -15.5403 84.6932 -40.5244 89.9183 122.789 PRESSAVG: 4419000 -5.77757 -17.5199 0.748965 -17.5199 1.09691 -3.25451 0.748989 -3.25455 -20.7563 GPRESSAVG: 4419000 -5.68914 -17.4542 1.05681 -17.3849 0.846944 -3.27243 0.90353 -3.34693 -20.8387 TIMING: 4419000 CPU: 12048.7, 0.00257367/step Wall: 12048.7, 0.00257367/step, 0.415361 hours remaining, 208.312500 MB of memory in use. ENERGY: 4419000 585.2455 1794.2508 1725.7528 107.1715 -212155.4476 18228.1833 0.0000 0.0000 34627.6854 -155087.1583 300.3092 -189714.8438 -154994.6836 299.4303 77.5701 109.2990 560620.1999 -8.4790 -8.5603 PRESSURE: 4420000 120.489 70.1451 96.0681 70.145 269.14 32.3091 96.0674 32.3093 49.3292 GPRESSURE: 4420000 164.275 -17.5518 21.6488 84.6424 286.015 92.7007 96.7678 -26.6959 85.2003 PRESSAVG: 4420000 -13.9338 4.24094 22.7105 4.24089 32.4944 -4.48338 22.7105 -4.48335 -33.3158 GPRESSAVG: 4420000 -13.9913 4.27383 22.541 3.69075 32.4407 -4.44849 22.6511 -4.50907 -33.0064 TIMING: 4420000 CPU: 12051.3, 0.00257274/step Wall: 12051.3, 0.00257274/step, 0.414497 hours remaining, 208.312500 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: 4420000 590.7423 1800.5062 1714.6386 97.5962 -212698.4287 18672.3902 0.0000 0.0000 34492.2798 -155330.2754 299.1349 -189822.5552 -155242.5892 299.8957 146.3195 178.4970 562102.5333 -4.9184 -4.8523 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4420000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4420000 WRITING COORDINATES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4420000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12055.4 LDB: ============== END OF LOAD BALANCING =============== 12055.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12055.4 LDB: ============= START OF LOAD BALANCING ============== 12055.6 LDB: Largest compute 5843 load 0.023309 is 19.6% of average load 0.119037 LDB: Average compute 0.001344 is 1.1% of average load 0.119037 LDB: TIME 12055.6 LOAD: AVG 0.119037 MAX 0.163659 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.387 MB LDB: TIME 12055.6 LOAD: AVG 0.119037 MAX 0.163659 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: TIME 12055.6 LOAD: AVG 0.119037 MAX 0.163659 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.387 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12055.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12055.6 PRESSURE: 4421000 158.057 -135.512 -22.9187 -135.513 -61.8128 -100.337 -22.9203 -100.337 60.8378 GPRESSURE: 4421000 199.156 -53.3426 -4.31308 -113.432 23.8069 -103.754 -2.934 -57.2589 40.2121 PRESSAVG: 4421000 1.20566 20.8676 -27.8873 20.8676 -0.980299 -28.7196 -27.8873 -28.7196 -2.18762 GPRESSAVG: 4421000 1.13642 20.7916 -27.613 21.3009 -0.943066 -29.0914 -27.7431 -28.3333 -2.39845 TIMING: 4421000 CPU: 12053.9, 0.00261112/step Wall: 12053.9, 0.00261112/step, 0.419955 hours remaining, 209.125000 MB of memory in use. ENERGY: 4421000 614.7833 1760.5122 1725.8105 103.2553 -212543.6975 18442.7290 0.0000 0.0000 34712.2291 -155184.3781 301.0425 -189896.6072 -155093.7402 299.6140 52.3607 87.7251 562702.7466 -0.6541 -0.7350 PRESSURE: 4422000 -203.283 -156.588 -51.159 -156.588 -294.837 -133.995 -51.1584 -133.995 -182 GPRESSURE: 4422000 -154.694 -164.492 -79.0691 -224.781 -293.942 -107.529 -67.9353 -143.72 -137.042 PRESSAVG: 4422000 18.9559 -21.3655 -14.5662 -21.3655 -9.96216 -44.7253 -14.5661 -44.7252 3.55842 GPRESSAVG: 4422000 19.0646 -21.2167 -14.708 -21.9419 -9.81087 -44.5634 -14.6441 -44.7467 3.45019 TIMING: 4422000 CPU: 12056.5, 0.00257347/step Wall: 12056.5, 0.00257347/step, 0.413186 hours remaining, 209.269531 MB of memory in use. ENERGY: 4422000 626.1819 1841.8518 1708.7495 111.1487 -211627.8805 17844.6615 0.0000 0.0000 34566.6258 -154928.6612 299.7797 -189495.2870 -154830.8321 300.4754 -226.7067 -195.2260 563632.9155 4.1841 4.2346 PRESSURE: 4423000 -75.0627 -75.1982 -180.212 -75.198 43.8722 100.797 -180.213 100.797 -86.1111 GPRESSURE: 4423000 -25.7602 -99.8485 -130.733 -38.974 50.7936 156.379 -230.581 110.998 -45.1277 PRESSAVG: 4423000 6.72058 5.24359 -17.5413 5.24355 -11.5597 -2.07793 -17.5413 -2.07788 0.27413 GPRESSAVG: 4423000 6.67035 5.271 -17.3952 5.06761 -11.6299 -2.11175 -17.7548 -2.23493 0.252245 TIMING: 4423000 CPU: 12059.1, 0.0025795/step Wall: 12059.1, 0.0025795/step, 0.413437 hours remaining, 209.269531 MB of memory in use. ENERGY: 4423000 607.6801 1793.9687 1727.1014 106.7111 -212607.8623 18318.4653 0.0000 0.0000 34368.7198 -155685.2158 298.0634 -190053.9356 -155589.3564 299.3657 -39.1005 -6.6981 562035.1419 -1.5217 -1.5691 PRESSURE: 4424000 102.09 -204.819 63.4579 -204.819 -167.801 9.22314 63.4581 9.22415 -342.047 GPRESSURE: 4424000 170.782 -255.471 28.4299 -213.012 -162.889 29.5473 45.5073 -61.5385 -327.158 PRESSAVG: 4424000 11.2885 12.7963 -35.9129 12.7963 -0.79645 -8.24827 -35.9129 -8.24828 7.6283 GPRESSAVG: 4424000 11.0336 12.7956 -36.1391 13.0457 -0.566583 -8.16885 -35.994 -8.16568 7.6095 TIMING: 4424000 CPU: 12061.7, 0.00258424/step Wall: 12061.7, 0.00258424/step, 0.413479 hours remaining, 209.269531 MB of memory in use. ENERGY: 4424000 588.1920 1855.9441 1689.4354 94.9018 -212478.5850 18173.6708 0.0000 0.0000 34175.8501 -155900.5909 296.3907 -190076.4410 -155809.5654 298.6404 -135.9194 -106.4218 562025.7644 6.0401 6.0255 LDB: ============= START OF LOAD BALANCING ============== 12065.7 LDB: ============== END OF LOAD BALANCING =============== 12065.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12065.7 LDB: ============= START OF LOAD BALANCING ============== 12066 LDB: Largest compute 5843 load 0.023978 is 20.1% of average load 0.119068 LDB: Average compute 0.001349 is 1.1% of average load 0.119068 LDB: TIME 12066 LOAD: AVG 0.119068 MAX 0.160229 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.676 MB LDB: TIME 12066 LOAD: AVG 0.119068 MAX 0.160229 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: TIME 12066 LOAD: AVG 0.119068 MAX 0.160229 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.879 MB LDB: ============== END OF LOAD BALANCING =============== 12066 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12066 PRESSURE: 4425000 23.1298 -83.8226 112.305 -83.8232 197.938 -143.023 112.306 -143.023 59.6963 GPRESSURE: 4425000 123.782 -114.68 95.5474 -84.9784 174.382 -242.309 40.3215 -113.309 73.1149 PRESSAVG: 4425000 33.4805 -23.3996 -12.3563 -23.3996 0.187482 -4.08863 -12.3562 -4.08866 -32.3102 GPRESSAVG: 4425000 33.4169 -23.3514 -12.3008 -23.4739 -0.143754 -4.16802 -12.6724 -4.05633 -31.8989 TIMING: 4425000 CPU: 12064.3, 0.00258937/step Wall: 12064.3, 0.00258937/step, 0.41358 hours remaining, 208.109375 MB of memory in use. ENERGY: 4425000 591.5682 1835.3373 1720.6467 106.3009 -212900.6549 18375.2031 0.0000 0.0000 34440.3680 -155831.2308 298.6847 -190271.5988 -155736.2567 298.2276 93.5879 123.7596 558241.6681 0.4526 0.4581 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 -272.18 81.9379 135.6 81.9363 -18.7267 -30.1063 135.6 -30.1064 -232.389 GPRESSURE: 4426000 -314.282 47.4269 155.511 76.2999 27.7853 -67.9958 109.476 -3.06967 -131.681 PRESSAVG: 4426000 11.3066 -5.9454 34.0994 -5.94541 17.3007 -26.3057 34.0994 -26.3057 -16.635 GPRESSAVG: 4426000 11.3536 -5.57128 34.2461 -5.98182 17.3571 -26.3234 34.6295 -26.1483 -16.8431 TIMING: 4426000 CPU: 12066.9, 0.00259783/step Wall: 12066.9, 0.00259783/step, 0.41421 hours remaining, 208.109375 MB of memory in use. ENERGY: 4426000 595.0881 1857.1316 1741.9961 104.2327 -211888.6657 17961.8344 0.0000 0.0000 34373.9729 -155254.4099 298.1089 -189628.3827 -155159.9749 299.1099 -174.4322 -139.3928 562123.6825 3.9908 3.9559 PRESSURE: 4427000 71.3453 -59.9841 14.7273 -59.9848 -434.338 -29.1075 14.7267 -29.1075 47.5609 GPRESSURE: 4427000 149.903 -137.325 -15.738 -7.26991 -352.636 -49.1863 87.3251 22.4992 -23.5374 PRESSAVG: 4427000 -10.6276 -16.4008 16.9312 -16.4008 18.9432 -15.7601 16.9312 -15.7602 -27.3996 GPRESSAVG: 4427000 -10.499 -16.4434 16.6751 -16.4079 18.9481 -15.7731 16.7028 -15.635 -27.6376 TIMING: 4427000 CPU: 12069.4, 0.00259274/step Wall: 12069.4, 0.00259274/step, 0.412679 hours remaining, 208.109375 MB of memory in use. ENERGY: 4427000 623.8875 1797.6944 1735.5102 103.1562 -212353.6713 18184.4928 0.0000 0.0000 34745.5485 -155163.3816 301.3314 -189908.9302 -155071.0799 299.5394 -105.1439 -75.4232 563761.4520 -6.3613 -6.3962 PRESSURE: 4428000 166.203 -51.5845 23.5485 -51.5854 406.127 133.82 23.5487 133.82 210.477 GPRESSURE: 4428000 174.36 -44.5061 40.2612 42.3639 455.504 163.234 0.21512 203.817 252.498 PRESSAVG: 4428000 25.438 11.86 16.4644 11.86 -4.21718 -1.32901 16.4644 -1.32903 0.534748 GPRESSAVG: 4428000 25.3278 11.6477 16.4653 12.2127 -4.14809 -0.866517 16.3025 -1.75073 0.52327 TIMING: 4428000 CPU: 12072, 0.00257578/step Wall: 12072, 0.00257578/step, 0.409264 hours remaining, 208.109375 MB of memory in use. ENERGY: 4428000 589.5780 1810.6286 1724.6500 98.9974 -212337.2745 18515.3845 0.0000 0.0000 34404.4244 -155193.6117 298.3730 -189598.0361 -155100.5218 300.0228 260.9358 294.1208 561132.0835 7.2519 7.2343 LDB: ============= START OF LOAD BALANCING ============== 12076 LDB: ============== END OF LOAD BALANCING =============== 12076 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12076 LDB: ============= START OF LOAD BALANCING ============== 12076.3 LDB: Largest compute 5843 load 0.022895 is 19.2% of average load 0.119103 LDB: Average compute 0.001347 is 1.1% of average load 0.119103 LDB: TIME 12076.3 LOAD: AVG 0.119103 MAX 0.159162 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.164 MB LDB: TIME 12076.3 LOAD: AVG 0.119103 MAX 0.159162 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: TIME 12076.3 LOAD: AVG 0.119103 MAX 0.159162 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.168 MB LDB: ============== END OF LOAD BALANCING =============== 12076.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12076.3 PRESSURE: 4429000 -130.592 20.8172 96.9187 20.817 70.2677 33.6708 96.919 33.6723 160.571 GPRESSURE: 4429000 -24.4735 -75.504 61.3718 67.3716 56.3592 89.6525 100.848 57.0231 174.62 PRESSAVG: 4429000 -27.9662 -3.9757 -0.0523914 -3.97565 4.54317 -4.12652 -0.0523955 -4.12651 13.164 GPRESSAVG: 4429000 -27.9903 -4.02149 -0.252995 -4.55133 4.38248 -4.28746 -0.0233842 -4.32013 13.419 TIMING: 4429000 CPU: 12074.6, 0.00257986/step Wall: 12074.6, 0.00257986/step, 0.409195 hours remaining, 209.390625 MB of memory in use. ENERGY: 4429000 587.2404 1764.4495 1742.0480 100.3783 -212516.3460 18375.0654 0.0000 0.0000 34606.8961 -155340.2683 300.1289 -189947.1644 -155249.9123 299.4370 33.4155 68.8352 561346.1857 -3.4197 -3.3963 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4430000 WRITING COORDINATES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4430000 270.02 -139.713 75.8855 -139.713 -240.951 103.087 75.886 103.086 155.922 GPRESSURE: 4430000 226.155 -124.256 60.4546 -126.905 -192.28 62.1661 86.2931 51.0992 245.644 PRESSAVG: 4430000 -22.0985 -29.5564 14.7142 -29.5564 1.60089 -5.7132 14.7142 -5.71324 13.6406 GPRESSAVG: 4430000 -22.079 -30.0481 14.7074 -29.2916 1.67085 -5.60279 14.7728 -5.93964 13.5235 TIMING: 4430000 CPU: 12077.3, 0.0026522/step Wall: 12077.3, 0.0026522/step, 0.419932 hours remaining, 209.390625 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: 4430000 615.8584 1806.2815 1729.1592 98.7806 -212522.5437 18509.5486 0.0000 0.0000 34495.2028 -155267.7126 299.1603 -189762.9153 -155178.4434 299.5312 61.6636 93.1728 561274.3766 -2.2856 -2.2949 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4430000 WRITING VELOCITIES TO RESTART FILE AT STEP 4430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4431000 162.413 -41.0014 20.4708 -41.0018 -155.516 16.6439 20.4715 16.6456 -153.388 GPRESSURE: 4431000 162.385 -39.5113 25.2151 -40.9841 -83.2873 -33.5013 -4.40226 15.3131 -129.015 PRESSAVG: 4431000 -20.9165 -17.8008 -9.88494 -17.8008 18.3113 1.79355 -9.88496 1.79358 16.0312 GPRESSAVG: 4431000 -20.8648 -17.5704 -9.82962 -18.18 18.2795 1.67131 -9.85717 2.24313 15.9137 TIMING: 4431000 CPU: 12079.8, 0.00258262/step Wall: 12079.8, 0.00258262/step, 0.408198 hours remaining, 209.390625 MB of memory in use. ENERGY: 4431000 595.2307 1766.1143 1734.3776 91.3913 -212203.1755 18049.3843 0.0000 0.0000 34552.8274 -155413.8499 299.6600 -189966.6773 -155316.4744 299.1038 -48.8303 -16.6390 562525.4184 4.4753 4.4428 PRESSURE: 4432000 -170.071 -143.95 46.9062 -143.949 -138.086 -103.509 46.9057 -103.508 -23.569 GPRESSURE: 4432000 -132.719 -205.265 86.5815 -116.645 -105.595 -83.5321 34.5133 -56.1532 8.47184 PRESSAVG: 4432000 -21.6259 -7.66623 23.0665 -7.66619 18.8802 11.1578 23.0665 11.1577 19.2643 GPRESSAVG: 4432000 -21.7873 -8.1659 22.9112 -7.45471 18.8212 11.132 23.3761 11.0965 19.349 TIMING: 4432000 CPU: 12082.4, 0.00257195/step Wall: 12082.4, 0.00257195/step, 0.405797 hours remaining, 209.390625 MB of memory in use. ENERGY: 4432000 581.7788 1806.3735 1706.3545 102.3980 -212209.5763 17986.0683 0.0000 0.0000 34709.0303 -155317.5730 301.0147 -190026.6033 -155217.5047 299.4946 -110.5756 -76.6139 560507.0015 5.5062 5.4610 LDB: ============= START OF LOAD BALANCING ============== 12086.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12086.4 LDB: =============== DONE WITH MIGRATION ================ 12086.4 LDB: ============= START OF LOAD BALANCING ============== 12086.7 LDB: Largest compute 5830 load 0.022194 is 18.6% of average load 0.119107 LDB: Average compute 0.001344 is 1.1% of average load 0.119107 LDB: TIME 12086.7 LOAD: AVG 0.119107 MAX 0.159274 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.414 MB LDB: TIME 12086.7 LOAD: AVG 0.119107 MAX 0.159274 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.418 MB LDB: TIME 12086.7 LOAD: AVG 0.119107 MAX 0.159274 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.418 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12086.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12086.7 PRESSURE: 4433000 -98.5366 4.50034 -35.975 4.50057 49.679 182.143 -35.9754 182.143 2.14827 GPRESSURE: 4433000 -53.5041 48.5072 -77.7933 -35.0989 27.0001 211.339 86.971 156.933 77.1934 PRESSAVG: 4433000 -25.1935 -7.22432 -4.06373 -7.22429 23.1265 9.56032 -4.06371 9.56033 3.15559 GPRESSAVG: 4433000 -25.1313 -7.10925 -3.59834 -7.20736 23.1262 9.59481 -4.16204 9.2204 2.92547 TIMING: 4433000 CPU: 12085, 0.00257918/step Wall: 12085, 0.00257918/step, 0.406221 hours remaining, 210.148438 MB of memory in use. ENERGY: 4433000 600.4491 1739.6611 1735.9267 119.1335 -212347.7806 18181.3761 0.0000 0.0000 34407.6573 -155563.5767 298.4010 -189971.2341 -155468.9431 298.7004 -15.5698 16.8965 560530.7896 0.3629 0.3068 PRESSURE: 4434000 -12.2549 17.4834 -79.6182 17.4824 -166.729 46.3144 -79.6179 46.3156 182.938 GPRESSURE: 4434000 -0.761616 38.2431 -53.3685 -72.7011 -80.3517 107.454 -21.1074 126.532 157.45 PRESSAVG: 4434000 8.9364 -17.0954 1.3524 -17.0954 22.5335 4.70754 1.35241 4.70754 -9.76559 GPRESSAVG: 4434000 8.79217 -17.0059 1.14016 -16.8222 22.3853 5.24332 1.01649 4.63164 -9.66688 TIMING: 4434000 CPU: 12087.6, 0.00256911/step Wall: 12087.6, 0.00256911/step, 0.403921 hours remaining, 210.351562 MB of memory in use. ENERGY: 4434000 617.5381 1817.1809 1718.0548 94.4816 -212136.6085 18261.0567 0.0000 0.0000 34222.9433 -155405.3531 296.7991 -189628.2963 -155314.0019 299.0347 1.3180 25.4455 561790.0666 7.2348 7.1702 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4435000 WRITING COORDINATES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4435000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4435000 98.3778 79.6699 82.4058 79.6696 -65.5761 9.04769 82.4062 9.04882 -292.129 GPRESSURE: 4435000 113.194 45.9723 -12.9782 15.2633 -55.0049 70.0382 90.5231 -115.384 -214.91 PRESSAVG: 4435000 -6.42693 35.3443 -5.8316 35.3443 -11.0622 23.7059 -5.83161 23.7059 25.4601 GPRESSAVG: 4435000 -6.04322 35.431 -5.94827 35.0325 -11.2053 23.0881 -5.61231 24.3334 25.425 TIMING: 4435000 CPU: 12090.1, 0.0025878/step Wall: 12090.1, 0.0025878/step, 0.406141 hours remaining, 210.476562 MB of memory in use. ENERGY: 4435000 630.0915 1752.0018 1723.2878 94.8530 -212269.9957 18248.2070 0.0000 0.0000 34597.0383 -155224.5162 300.0435 -189821.5545 -155135.7468 299.3162 -86.4423 -52.2403 563482.1366 2.6570 2.7255 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4435000 PRESSURE: 4436000 309.482 -129.382 124.848 -129.382 440.265 50.0893 124.849 50.0879 -73.9177 GPRESSURE: 4436000 283.312 -116.016 156.426 -49.4131 491.949 82.7886 2.0696 99.4294 -9.43552 PRESSAVG: 4436000 17.0552 6.3414 6.7074 6.34143 -5.09341 -3.60402 6.70742 -3.60403 -17.53 GPRESSAVG: 4436000 16.8805 5.85898 6.40728 6.55593 -5.0057 -3.48415 6.91099 -3.83335 -17.5943 TIMING: 4436000 CPU: 12092.7, 0.0025774/step Wall: 12092.7, 0.0025774/step, 0.403793 hours remaining, 210.476562 MB of memory in use. ENERGY: 4436000 609.5246 1821.5417 1721.1394 101.6372 -212909.9212 18817.5742 0.0000 0.0000 34360.1858 -155478.3182 297.9894 -189838.5040 -155390.3375 299.6479 225.2764 255.2751 562446.8282 -1.8561 -1.9065 LDB: ============= START OF LOAD BALANCING ============== 12096.7 LDB: ============== END OF LOAD BALANCING =============== 12096.7 LDB: =============== DONE WITH MIGRATION ================ 12096.8 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 12097 LDB: Largest compute 5843 load 0.022936 is 19.3% of average load 0.119054 LDB: Average compute 0.001339 is 1.1% of average load 0.119054 LDB: TIME 12097 LOAD: AVG 0.119054 MAX 0.161249 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.191 MB LDB: TIME 12097 LOAD: AVG 0.119054 MAX 0.161249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: TIME 12097 LOAD: AVG 0.119054 MAX 0.161249 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12097 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12097 PRESSURE: 4437000 68.3567 136.823 -68.146 136.822 11.1448 -168.688 -68.1462 -168.689 -16.0454 GPRESSURE: 4437000 70.3457 147.508 -110.226 116.045 39.0701 -212.865 -79.0039 -133.423 35.1797 PRESSAVG: 4437000 25.495 10.7572 -9.00128 10.7572 18.7263 -11.6284 -9.00129 -11.6284 -48.5036 GPRESSAVG: 4437000 25.6961 11.1122 -8.86959 10.3582 18.8898 -11.9906 -9.15958 -11.4141 -48.7578 TIMING: 4437000 CPU: 12095.3, 0.00258727/step Wall: 12095.3, 0.00258727/step, 0.404621 hours remaining, 210.156250 MB of memory in use. ENERGY: 4437000 569.2390 1775.9940 1752.6670 122.1262 -212479.5050 18366.1208 0.0000 0.0000 34468.4534 -155424.9046 298.9283 -189893.3580 -155331.1903 298.9016 21.1521 48.1985 561805.3339 -1.4274 -1.3906 PRESSURE: 4438000 121.102 91.6021 64.2527 91.6025 137.074 30.3528 64.2524 30.3536 59.5328 GPRESSURE: 4438000 140.001 56.7509 66.1928 31.5579 211.935 -54.4989 73.1812 15.0135 64.7438 PRESSAVG: 4438000 -2.74941 26.7781 -28.3443 26.7781 35.2991 -9.49165 -28.3443 -9.4916 -24.2126 GPRESSAVG: 4438000 -3.34921 26.5691 -28.3015 26.6161 35.5327 -9.44097 -28.5287 -9.4463 -24.0489 TIMING: 4438000 CPU: 12097.9, 0.00258472/step Wall: 12097.9, 0.00258472/step, 0.403504 hours remaining, 210.156250 MB of memory in use. ENERGY: 4438000 604.0672 1781.8875 1740.5494 101.7817 -212444.2434 18206.7680 0.0000 0.0000 34500.9504 -155508.2392 299.2101 -190009.1895 -155420.3218 299.3311 105.9031 138.8930 559480.4860 2.7790 2.7115 PRESSURE: 4439000 -173.922 122.773 -147.893 122.774 -252.444 22.8898 -147.894 22.8904 -309.311 GPRESSURE: 4439000 -162.803 124.146 -143.903 62.288 -255.948 3.44802 -177.49 -32.5224 -216.084 PRESSAVG: 4439000 16.6286 31.1523 1.15063 31.1523 -34.762 24.1233 1.15059 24.1232 20.2559 GPRESSAVG: 4439000 16.5963 30.8882 1.54428 31.339 -34.9336 24.2567 1.3401 23.6364 20.4659 TIMING: 4439000 CPU: 12100.5, 0.00257661/step Wall: 12100.5, 0.00257661/step, 0.401522 hours remaining, 210.156250 MB of memory in use. ENERGY: 4439000 598.5743 1801.0664 1737.1024 112.7011 -211931.6148 17990.3015 0.0000 0.0000 34368.2234 -155323.6457 298.0591 -189691.8691 -155228.0540 298.9702 -245.2260 -211.6119 562909.1906 0.7075 0.7095 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4440000 WRITING COORDINATES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4440000 -40.3417 -138.761 -84.0183 -138.76 -148.868 -166.123 -84.0185 -166.123 -97.2374 GPRESSURE: 4440000 25.5304 -51.9788 -105.314 -206.528 -143.123 -103.206 -101.929 -136.824 -70.4368 PRESSAVG: 4440000 14.8189 -3.05264 -6.11276 -3.05261 -11.3822 -11.4651 -6.11275 -11.4651 11.2521 GPRESSAVG: 4440000 14.9517 -2.59223 -6.12253 -3.49743 -11.4561 -11.3436 -6.25949 -11.2516 11.3281 TIMING: 4440000 CPU: 12103.1, 0.00261521/step Wall: 12103.1, 0.00261521/step, 0.406811 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: 4440000 615.9078 1827.1237 1725.1420 104.3325 -211681.9832 17912.0162 0.0000 0.0000 34487.2854 -155010.1757 299.0916 -189497.4610 -154911.7702 300.3084 -95.4823 -62.6764 563082.9616 4.8963 4.9412 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4440000 WRITING VELOCITIES TO RESTART FILE AT STEP 4440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12107.1 LDB: ============== END OF LOAD BALANCING =============== 12107.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12107.1 LDB: ============= START OF LOAD BALANCING ============== 12107.4 LDB: Largest compute 5843 load 0.022220 is 18.7% of average load 0.119082 LDB: Average compute 0.001342 is 1.1% of average load 0.119082 LDB: TIME 12107.4 LOAD: AVG 0.119082 MAX 0.162773 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.445 MB LDB: TIME 12107.4 LOAD: AVG 0.119082 MAX 0.162773 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.652 MB LDB: TIME 12107.4 LOAD: AVG 0.119082 MAX 0.162773 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12107.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12107.4 PRESSURE: 4441000 204.072 -117.864 -84.7187 -117.865 55.4143 -58.2549 -84.7178 -58.2549 129.766 GPRESSURE: 4441000 214.076 -215.095 12.9868 -118.435 130.198 -42.1336 -205.467 -169.753 143.237 PRESSAVG: 4441000 -12.1325 -12.1872 -13.0222 -12.1872 -11.2051 -6.86883 -13.0222 -6.86886 26.6506 GPRESSAVG: 4441000 -12.221 -12.0865 -12.7967 -11.9677 -10.9503 -6.57502 -12.9831 -7.32796 26.5576 TIMING: 4441000 CPU: 12105.7, 0.0025972/step Wall: 12105.7, 0.0025972/step, 0.403287 hours remaining, 209.964844 MB of memory in use. ENERGY: 4441000 567.6127 1801.3396 1729.9701 92.2161 -212183.1907 18201.8807 0.0000 0.0000 34698.2562 -155091.9153 300.9213 -189790.1715 -155000.4055 299.7141 129.7507 162.5036 561092.4808 1.1043 1.1288 PRESSURE: 4442000 79.7242 -0.212287 -18.2378 -0.213833 19.9657 124.672 -18.2379 124.673 -149.16 GPRESSURE: 4442000 85.2264 28.551 -27.1865 -18.9432 74.7806 193.009 -7.97773 108.392 -96.8801 PRESSAVG: 4442000 1.27163 -13.4998 28.9438 -13.4998 10.5555 6.87908 28.9438 6.87907 -28.4238 GPRESSAVG: 4442000 1.35383 -13.9381 28.9612 -13.1428 10.6213 6.6538 28.7438 7.19463 -28.4291 TIMING: 4442000 CPU: 12108.3, 0.00257328/step Wall: 12108.3, 0.00257328/step, 0.398859 hours remaining, 210.035156 MB of memory in use. ENERGY: 4442000 591.2376 1785.0477 1703.1792 99.3713 -212192.6560 18038.5399 0.0000 0.0000 34700.8657 -155274.4146 300.9439 -189975.2803 -155189.1019 300.1124 -16.4902 21.0423 559548.8005 -5.5322 -5.4847 PRESSURE: 4443000 71.4371 227.408 110.559 227.408 132.835 3.89594 110.559 3.89725 228.132 GPRESSURE: 4443000 29.0185 167.199 74.5452 281.45 211.033 78.4352 70.3286 -24.8522 279.162 PRESSAVG: 4443000 -21.8333 5.44074 -2.39252 5.44072 2.14971 -6.44816 -2.39257 -6.44819 23.7033 GPRESSAVG: 4443000 -21.8658 5.64782 -2.51178 5.3868 2.11542 -6.33996 -1.9909 -6.54797 23.713 TIMING: 4443000 CPU: 12110.8, 0.00257178/step Wall: 12110.8, 0.00257178/step, 0.397911 hours remaining, 210.035156 MB of memory in use. ENERGY: 4443000 595.8154 1819.8612 1712.4760 107.3268 -212861.0332 18534.3956 0.0000 0.0000 34504.3924 -155586.7658 299.2400 -190091.1582 -155493.6897 299.1334 144.1345 173.0711 560113.0277 1.3399 1.3209 PRESSURE: 4444000 -151.774 63.7574 183.976 63.7591 79.4163 -55.8472 183.976 -55.8458 4.87126 GPRESSURE: 4444000 -98.7442 29.5605 99.4165 50.6923 71.2788 32.8899 169.553 -118.02 62.3762 PRESSAVG: 4444000 -6.61922 21.8238 16.7206 21.8238 2.36721 -6.71805 16.7206 -6.71809 4.12134 GPRESSAVG: 4444000 -6.55758 21.7585 16.5955 21.735 2.4815 -6.87555 16.7016 -6.39552 3.93512 TIMING: 4444000 CPU: 12113.4, 0.00256365/step Wall: 12113.4, 0.00256365/step, 0.395942 hours remaining, 210.035156 MB of memory in use. ENERGY: 4444000 588.2443 1757.1800 1729.3604 90.9697 -212034.9015 18058.3654 0.0000 0.0000 34597.1618 -155213.6197 300.0445 -189810.7816 -155120.0760 299.4727 -22.4955 11.6370 562197.7558 -0.0436 -0.0470 LDB: ============= START OF LOAD BALANCING ============== 12117.4 LDB: ============== END OF LOAD BALANCING =============== 12117.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12117.4 LDB: ============= START OF LOAD BALANCING ============== 12117.7 LDB: Largest compute 5830 load 0.022499 is 18.9% of average load 0.119066 LDB: Average compute 0.001346 is 1.1% of average load 0.119066 LDB: TIME 12117.7 LOAD: AVG 0.119066 MAX 0.161643 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.828 MB LDB: TIME 12117.7 LOAD: AVG 0.119066 MAX 0.161643 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: TIME 12117.7 LOAD: AVG 0.119066 MAX 0.161643 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12117.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12117.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4445000 WRITING COORDINATES TO RESTART FILE AT STEP 4445000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4445000 -19.6697 -23.3354 -51.8217 -23.3368 185.713 159.756 -51.8221 159.757 -4.62098 GPRESSURE: 4445000 34.2355 -8.11906 -24.9932 5.96593 151.548 56.7062 -89.3817 133.707 59.1478 PRESSAVG: 4445000 -32.4467 26.7421 -24.566 26.7421 1.14944 -7.79147 -24.566 -7.79152 30.0826 GPRESSAVG: 4445000 -32.5577 26.8139 -24.6983 26.8246 1.16586 -7.66218 -24.5071 -8.18873 30.1687 TIMING: 4445000 CPU: 12116, 0.0026539/step Wall: 12116, 0.0026539/step, 0.409143 hours remaining, 210.167969 MB of memory in use. ENERGY: 4445000 595.9016 1755.8070 1727.6761 97.7965 -212365.0770 18382.5890 0.0000 0.0000 34715.7120 -155089.5948 301.0727 -189805.3068 -154993.1426 300.0010 53.8074 81.6437 562852.1060 -0.4049 -0.4077 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4445000 WRITING VELOCITIES TO RESTART FILE AT STEP 4445000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4446000 245.912 -33.2476 -17.8803 -33.2485 226.489 -140.908 -17.8811 -140.906 217.639 GPRESSURE: 4446000 289.329 -6.40557 83.4866 -54.722 231.726 -127.984 -11.713 -223.446 270.881 PRESSAVG: 4446000 17.3009 -29.5516 -13.7336 -29.5516 -1.93856 17.7167 -13.7336 17.7168 -7.68446 GPRESSAVG: 4446000 17.5184 -29.7871 -13.3976 -29.5235 -2.26173 17.637 -14.3815 17.5741 -7.87967 TIMING: 4446000 CPU: 12118.6, 0.00257276/step Wall: 12118.6, 0.00257276/step, 0.395919 hours remaining, 210.167969 MB of memory in use. ENERGY: 4446000 598.2381 1828.1201 1721.5429 99.0262 -212779.3655 18573.3684 0.0000 0.0000 34730.3382 -155228.7316 301.1995 -189959.0699 -155140.7149 300.2940 230.0135 263.9788 560065.5540 2.5593 2.4590 PRESSURE: 4447000 359.377 -39.7877 -108.155 -39.7884 -106.259 -292.509 -108.154 -292.508 5.6221 GPRESSURE: 4447000 355.44 -78.65 -136.175 -75.731 -34.1164 -298.76 -42.5497 -238.073 35.0273 PRESSAVG: 4447000 -13.3477 -0.633127 11.2317 -0.633091 12.3771 9.05318 11.2317 9.05313 -13.0237 GPRESSAVG: 4447000 -13.6476 -0.521765 11.0088 -0.813442 12.4991 9.52902 11.5235 8.93476 -12.9455 TIMING: 4447000 CPU: 12121.2, 0.00256667/step Wall: 12121.2, 0.00256667/step, 0.394269 hours remaining, 210.167969 MB of memory in use. ENERGY: 4447000 633.8772 1804.4208 1721.4581 108.0277 -212430.3484 18323.7863 0.0000 0.0000 34636.5641 -155202.2141 300.3862 -189838.7782 -155105.4299 300.0278 86.2467 118.7838 560646.2615 -4.6647 -4.6980 PRESSURE: 4448000 -96.681 22.0096 -81.0983 22.0108 79.2225 -119.821 -81.0964 -119.821 28.1983 GPRESSURE: 4448000 -89.0052 28.4216 -138.918 29.7427 141.664 -124.511 -40.9437 -155.56 55.7069 PRESSAVG: 4448000 43.8656 -34.2219 -15.7608 -34.2219 7.89037 -17.1238 -15.7607 -17.1238 -26.936 GPRESSAVG: 4448000 44.109 -33.8551 -15.8224 -34.0545 7.64177 -17.3263 -16.1669 -16.9163 -26.7812 TIMING: 4448000 CPU: 12123.8, 0.00256504/step Wall: 12123.8, 0.00256504/step, 0.393307 hours remaining, 210.167969 MB of memory in use. ENERGY: 4448000 599.2404 1775.7876 1754.8078 100.5224 -212611.1948 18523.3970 0.0000 0.0000 34500.0144 -155357.4252 299.2020 -189857.4396 -155261.9910 298.9954 3.5799 36.1219 562977.7736 8.2733 8.3232 LDB: ============= START OF LOAD BALANCING ============== 12127.8 LDB: ============== END OF LOAD BALANCING =============== 12127.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12127.8 LDB: ============= START OF LOAD BALANCING ============== 12128 LDB: Largest compute 5830 load 0.023121 is 19.4% of average load 0.119113 LDB: Average compute 0.001344 is 1.1% of average load 0.119113 LDB: TIME 12128 LOAD: AVG 0.119113 MAX 0.164708 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.715 MB LDB: TIME 12128 LOAD: AVG 0.119113 MAX 0.164708 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: TIME 12128 LOAD: AVG 0.119113 MAX 0.164708 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12128 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12128 PRESSURE: 4449000 135.622 136.12 25.9482 136.119 11.1246 21.4564 25.9478 21.4544 -49.8465 GPRESSURE: 4449000 160.657 96.6297 41.4002 122.624 -17.0683 -1.80619 27.6346 -20.0238 51.5884 PRESSAVG: 4449000 39.586 2.04322 -6.61949 2.04321 -26.7363 -17.9772 -6.61952 -17.9772 7.12366 GPRESSAVG: 4449000 39.9496 1.73623 -6.64527 1.77497 -26.7029 -18.0078 -6.16935 -17.8762 6.97378 TIMING: 4449000 CPU: 12126.3, 0.00257641/step Wall: 12126.3, 0.00257641/step, 0.394334 hours remaining, 209.644531 MB of memory in use. ENERGY: 4449000 582.4413 1718.3858 1720.8958 98.9118 -212704.6554 18387.7610 0.0000 0.0000 34447.6189 -155748.6407 298.7476 -190196.2596 -155659.7175 298.1128 32.2999 65.0591 560390.1021 6.6578 6.7402 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: 4450000 121.757 -60.2273 -19.1104 -60.2274 36.8046 30.9713 -19.1098 30.9722 112.196 GPRESSURE: 4450000 198.918 -88.8536 -5.31663 -46.5487 24.3434 19.7599 -41.6866 16.1368 134.302 PRESSAVG: 4450000 17.0385 -20.8719 7.42882 -20.8719 -25.1826 16.121 7.42875 16.121 18.3891 GPRESSAVG: 4450000 16.9539 -20.9085 7.64868 -20.6918 -25.0233 16.1813 7.15704 16.1476 18.3353 TIMING: 4450000 CPU: 12129.1, 0.0027452/step Wall: 12129.1, 0.0027452/step, 0.419406 hours remaining, 209.769531 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: 4450000 623.2394 1781.0151 1717.3195 96.7747 -212913.1114 18582.9144 0.0000 0.0000 34278.1479 -155833.7004 297.2779 -190111.8483 -155743.4513 299.1558 90.2524 119.1876 560865.0944 3.4150 3.4220 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4450000 PRESSURE: 4451000 -225.384 -31.535 -1.39198 -31.5353 217.936 -84.9941 -1.39317 -84.9938 48.6675 GPRESSURE: 4451000 -139.28 -45.1954 21.5275 -9.45923 177.7 -66.1472 -85.6429 -6.20728 106.386 PRESSAVG: 4451000 -17.3939 -0.508604 -21.9279 -0.508604 -18.5433 15.3842 -21.9279 15.3842 49.9716 GPRESSAVG: 4451000 -17.4526 -0.36606 -21.6611 -0.279115 -18.7454 14.8724 -22.0284 15.7538 50.3381 TIMING: 4451000 CPU: 12131.7, 0.00257919/step Wall: 12131.7, 0.00257919/step, 0.393327 hours remaining, 209.769531 MB of memory in use. ENERGY: 4451000 600.9128 1768.1241 1747.9182 99.2383 -212201.5951 18283.3923 0.0000 0.0000 34377.1598 -155324.8497 298.1366 -189702.0095 -155228.5329 298.4001 13.7397 48.2684 562450.8384 4.6782 4.7134 PRESSURE: 4452000 -66.3626 29.8014 3.78804 29.8018 -453.668 133.75 3.78877 133.749 -214.633 GPRESSURE: 4452000 -17.5496 15.3252 -15.6723 18.0596 -405.986 61.6937 -55.2542 136.088 -210.451 PRESSAVG: 4452000 16.7693 -14.4774 11.4482 -14.4774 -31.3135 14.3217 11.4482 14.3216 17.5644 GPRESSAVG: 4452000 16.8087 -14.3169 10.6012 -14.6437 -30.9892 14.6135 11.4848 13.8922 17.2971 TIMING: 4452000 CPU: 12134.2, 0.00257016/step Wall: 12134.2, 0.00257016/step, 0.391235 hours remaining, 209.769531 MB of memory in use. ENERGY: 4452000 624.5608 1816.7689 1724.4435 94.9587 -211826.2886 17802.3457 0.0000 0.0000 34545.3768 -155217.8343 299.5954 -189763.2111 -155117.4896 299.0013 -244.8880 -211.3288 560589.3270 1.0067 1.0389 LDB: ============= START OF LOAD BALANCING ============== 12138.2 LDB: ============== END OF LOAD BALANCING =============== 12138.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12138.3 LDB: ============= START OF LOAD BALANCING ============== 12138.5 LDB: Largest compute 5830 load 0.022261 is 18.7% of average load 0.119068 LDB: Average compute 0.001344 is 1.1% of average load 0.119068 LDB: TIME 12138.5 LOAD: AVG 0.119068 MAX 0.163489 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.363 MB LDB: TIME 12138.5 LOAD: AVG 0.119068 MAX 0.163489 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: TIME 12138.5 LOAD: AVG 0.119068 MAX 0.163489 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.363 MB LDB: ============== END OF LOAD BALANCING =============== 12138.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12138.5 PRESSURE: 4453000 24.625 -85.3047 -58.7386 -85.3037 -79.4339 -29.6901 -58.7388 -29.6891 -174.765 GPRESSURE: 4453000 83.0154 -111.562 30.7788 -109.771 -18.4749 -12.6046 -53.9458 1.53617 -200.964 PRESSAVG: 4453000 -21.5895 -21.2304 -19.8005 -21.2304 6.22583 14.3164 -19.8005 14.3164 -4.16395 GPRESSAVG: 4453000 -21.6821 -21.7776 -19.5657 -20.6657 6.04299 14.446 -19.6615 14.1592 -4.00633 TIMING: 4453000 CPU: 12136.8, 0.0025826/step Wall: 12136.8, 0.0025826/step, 0.392411 hours remaining, 209.902344 MB of memory in use. ENERGY: 4453000 610.9266 1795.6995 1759.6729 104.0873 -212102.6684 18045.2051 0.0000 0.0000 34743.1239 -155043.9533 301.3104 -189787.0771 -154953.7266 300.0022 -76.5245 -45.4744 561059.4336 -6.5092 -6.5485 PRESSURE: 4454000 181.894 -112.008 -52.3593 -112.009 99.7362 63.7579 -52.3581 63.7572 -63.4838 GPRESSURE: 4454000 200.454 -76.7273 -30.4758 -147.033 146.052 89.3769 -103.379 3.50312 -35.8648 PRESSAVG: 4454000 33.7491 14.1641 -5.13862 14.1641 -5.72872 3.75978 -5.13866 3.75978 -10.6986 GPRESSAVG: 4454000 33.8896 14.5889 -5.38355 14.2098 -5.70163 3.74035 -4.93096 3.5814 -11.0212 TIMING: 4454000 CPU: 12139.4, 0.00256692/step Wall: 12139.4, 0.00256692/step, 0.389317 hours remaining, 209.902344 MB of memory in use. ENERGY: 4454000 606.8271 1775.6746 1720.0438 102.0618 -212130.5522 18245.3651 0.0000 0.0000 34609.6752 -155070.9046 300.1531 -189680.5798 -154964.5909 300.3392 72.7153 103.5469 562154.4486 5.7739 5.7223 WRITING VELOCITIES TO RESTART FILE AT STEP 4455000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4455000 WRITING COORDINATES TO RESTART FILE AT STEP 4455000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4455000 -298.797 175.771 153.995 175.772 -50.5985 224.099 153.994 224.1 -113.356 GPRESSURE: 4455000 -205.677 157.879 192.105 146.78 2.79801 209.043 87.3174 199.727 -141.532 PRESSAVG: 4455000 1.65766 -9.53265 29.6689 -9.5326 -1.56468 -5.73559 29.6689 -5.73564 0.600319 GPRESSAVG: 4455000 1.29888 -9.55427 29.8006 -9.61546 -1.4173 -5.91126 29.0286 -5.73386 0.648953 TIMING: 4455000 CPU: 12142, 0.00258744/step Wall: 12142, 0.00258744/step, 0.39171 hours remaining, 210.027344 MB of memory in use. ENERGY: 4455000 581.8798 1760.9981 1693.6757 95.8113 -212162.4972 18107.7684 0.0000 0.0000 34402.3023 -155520.0616 298.3546 -189922.3639 -155424.4627 299.7230 -154.2506 -114.8036 561510.5865 0.2311 0.1768 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4455000 PRESSURE: 4456000 -19.6993 18.2417 -91.4648 18.2417 53.849 -40.4399 -91.4662 -40.4421 69.1145 GPRESSURE: 4456000 61.7531 -42.4482 -80.8877 11.7421 83.2342 -64.1247 -108.702 -58.0171 52.9116 PRESSAVG: 4456000 13.3876 -10.5944 3.34902 -10.5944 -38.8703 12.8413 3.34899 12.8414 15.72 GPRESSAVG: 4456000 13.5399 -10.4931 3.45375 -10.3265 -39.1151 12.5402 3.74574 13.3086 15.6993 TIMING: 4456000 CPU: 12144.5, 0.00256765/step Wall: 12144.5, 0.00256765/step, 0.388 hours remaining, 210.027344 MB of memory in use. ENERGY: 4456000 628.0857 1755.2019 1715.8806 106.8490 -212748.4756 18263.6714 0.0000 0.0000 34310.8557 -155967.9313 297.5615 -190278.7870 -155875.8838 298.8313 34.4214 65.9663 560046.4815 -3.2542 -3.2920 LDB: ============= START OF LOAD BALANCING ============== 12148.6 LDB: ============== END OF LOAD BALANCING =============== 12148.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12148.6 LDB: ============= START OF LOAD BALANCING ============== 12148.8 LDB: Largest compute 5830 load 0.022357 is 18.8% of average load 0.119104 LDB: Average compute 0.001340 is 1.1% of average load 0.119104 LDB: TIME 12148.8 LOAD: AVG 0.119104 MAX 0.162958 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.473 MB LDB: TIME 12148.8 LOAD: AVG 0.119104 MAX 0.162958 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: TIME 12148.8 LOAD: AVG 0.119104 MAX 0.162958 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.543 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12148.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12148.8 PRESSURE: 4457000 85.7691 71.1668 30.5209 71.1672 37.9278 17.2398 30.5208 17.2404 93.5301 GPRESSURE: 4457000 91.8948 61.5413 86.2684 51.374 93.7268 72.6752 -3.36942 -2.46905 145.036 PRESSAVG: 4457000 22.1764 14.199 29.9033 14.199 -12.2335 -12.2645 29.9034 -12.2645 -10.0857 GPRESSAVG: 4457000 22.2155 14.345 30.444 14.0318 -12.0907 -12.3133 29.685 -12.6446 -10.0334 TIMING: 4457000 CPU: 12147.1, 0.00257207/step Wall: 12147.1, 0.00257207/step, 0.387954 hours remaining, 208.925781 MB of memory in use. ENERGY: 4457000 608.3915 1783.9319 1720.8088 87.4840 -212701.6056 18329.9163 0.0000 0.0000 34621.6846 -155549.3886 300.2572 -190171.0732 -155454.3930 298.4171 72.4090 110.2191 561248.7167 -0.0476 0.0305 PRESSURE: 4458000 -106.74 -133.781 34.8438 -133.782 307.721 -106.855 34.8442 -106.855 -106.737 GPRESSURE: 4458000 -85.8616 -111.396 -9.33058 -144.423 379.611 -98.7797 56.0791 -80.097 -86.3727 PRESSAVG: 4458000 17.556 24.4744 -25.6527 24.4744 -28.1629 10.2705 -25.6527 10.2705 10.7729 GPRESSAVG: 4458000 17.5719 24.8908 -26.0616 24.3802 -28.1592 10.4732 -25.3597 9.98971 10.576 TIMING: 4458000 CPU: 12149.7, 0.00255827/step Wall: 12149.7, 0.00255827/step, 0.385162 hours remaining, 209.128906 MB of memory in use. ENERGY: 4458000 570.6638 1743.9249 1722.1885 109.2645 -212871.0791 18348.0651 0.0000 0.0000 34484.4168 -155892.5555 299.0667 -190376.9723 -155793.1164 298.2580 31.4145 69.1254 562112.2786 0.0553 -0.0037 PRESSURE: 4459000 -57.9817 108.458 50.5843 108.457 34.8239 265.789 50.5862 265.788 287.997 GPRESSURE: 4459000 -32.2496 33.1329 88.0718 85.1832 47.4509 274.049 120.596 230.029 347.546 PRESSAVG: 4459000 12.2165 -15.6108 -26.2031 -15.6107 -15.0603 5.74011 -26.2031 5.74008 20.2718 GPRESSAVG: 4459000 12.0743 -15.9743 -26.3454 -15.4305 -15.2864 5.96997 -26.2093 5.8095 20.534 TIMING: 4459000 CPU: 12152.2, 0.00255633/step Wall: 12152.2, 0.00255633/step, 0.38416 hours remaining, 209.128906 MB of memory in use. ENERGY: 4459000 566.9216 1794.6670 1733.1918 95.2500 -212502.1463 18374.0259 0.0000 0.0000 34361.9879 -155576.1021 298.0050 -189938.0900 -155474.7978 298.5753 88.2796 120.9159 561436.8456 5.8093 5.7740 PRESSURE: 4460000 -69.5333 -34.1964 28.7703 -34.1948 -270.259 170.338 28.771 170.338 119.997 GPRESSURE: 4460000 -26.9848 -95.5437 -21.0718 -18.0376 -202.394 186.118 90.663 228.277 112.343 PRESSAVG: 4460000 16.7106 -7.77194 10.3333 -7.77193 -6.88529 -3.4133 10.3333 -3.41326 -4.28708 GPRESSAVG: 4460000 16.6837 -7.48346 10.8674 -7.82895 -6.8613 -3.42841 9.95667 -3.26311 -4.13335 TIMING: 4460000 CPU: 12154.8, 0.00256568/step Wall: 12154.8, 0.00256568/step, 0.384852 hours remaining, 209.128906 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: 4460000 618.6917 1826.3510 1707.7046 106.1792 -212268.2616 18240.5288 0.0000 0.0000 34487.2931 -155281.5133 299.0917 -189768.8064 -155187.9202 298.6745 -73.2651 -39.0121 561947.9358 1.8461 1.8964 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4460000 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 LDB: ============= START OF LOAD BALANCING ============== 12159 LDB: ============== END OF LOAD BALANCING =============== 12159 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12159 LDB: ============= START OF LOAD BALANCING ============== 12159.3 LDB: Largest compute 5830 load 0.021479 is 18.0% of average load 0.119098 LDB: Average compute 0.001338 is 1.1% of average load 0.119098 LDB: TIME 12159.3 LOAD: AVG 0.119098 MAX 0.162896 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.293 MB LDB: TIME 12159.3 LOAD: AVG 0.119098 MAX 0.162896 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: TIME 12159.3 LOAD: AVG 0.119098 MAX 0.162896 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.293 MB LDB: ============== END OF LOAD BALANCING =============== 12159.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12159.3 PRESSURE: 4461000 -24.8809 74.8799 17.6933 74.88 -24.5101 23.3473 17.6928 23.3467 74.3875 GPRESSURE: 4461000 64.027 132.743 53.355 -47.0246 -8.92166 47.7565 -49.9314 -35.449 88.9121 PRESSAVG: 4461000 3.29034 -0.490368 7.4276 -0.490359 0.547094 -0.40573 7.4276 -0.405729 -10.5812 GPRESSAVG: 4461000 3.43672 -0.636965 6.90853 -0.790049 0.466191 -0.856071 7.47589 -0.232171 -10.6186 TIMING: 4461000 CPU: 12157.6, 0.00280428/step Wall: 12157.6, 0.00280428/step, 0.419863 hours remaining, 209.320312 MB of memory in use. ENERGY: 4461000 589.8333 1770.6458 1715.9388 98.7833 -212392.5481 18164.4675 0.0000 0.0000 34694.8456 -155358.0338 300.8917 -190052.8795 -155268.8794 299.7562 8.3322 48.0058 560723.8421 -2.2479 -2.2386 PRESSURE: 4462000 379.101 210.53 -55.5606 210.53 145.883 80.9598 -55.5609 80.958 183.936 GPRESSURE: 4462000 400.699 256.409 -136.445 109.282 232.148 39.0659 13.4041 181.515 185.735 PRESSAVG: 4462000 33.97 37.4522 -16.5241 37.4522 -45.0887 -6.99361 -16.5241 -6.99359 32.1032 GPRESSAVG: 4462000 34.1289 37.6132 -16.7498 37.9088 -45.169 -6.98148 -16.6008 -7.03974 31.6409 TIMING: 4462000 CPU: 12160.2, 0.00257339/step Wall: 12160.2, 0.00257339/step, 0.384578 hours remaining, 209.523438 MB of memory in use. ENERGY: 4462000 626.3471 1757.9024 1747.4816 103.4668 -213156.3413 18752.8445 0.0000 0.0000 34541.0205 -155627.2785 299.5576 -190168.2990 -155531.0635 298.6600 236.3067 272.8604 559596.3342 6.9948 6.8670 PRESSURE: 4463000 -265.245 11.5264 8.77575 11.5272 -332.261 -54.6015 8.77682 -54.6018 36.1937 GPRESSURE: 4463000 -190.842 84.9406 30.3455 -111.645 -262.31 -2.64962 -36.7217 -143.066 -12.0522 PRESSAVG: 4463000 -19.1964 -15.216 -7.26981 -15.216 -4.64437 14.6078 -7.26981 14.6077 39.4037 GPRESSAVG: 4463000 -19.3485 -15.189 -7.07552 -15.5908 -4.48366 14.1253 -7.48621 14.5383 39.669 TIMING: 4463000 CPU: 12162.7, 0.0025661/step Wall: 12162.7, 0.0025661/step, 0.382777 hours remaining, 209.523438 MB of memory in use. ENERGY: 4463000 581.5065 1727.8811 1713.9908 97.6406 -212156.7563 18140.8451 0.0000 0.0000 34330.5701 -155564.3221 297.7325 -189894.8922 -155475.2771 298.6118 -187.1042 -155.0680 564575.0578 5.1876 5.2789 PRESSURE: 4464000 -98.0102 -38.4387 -81.9247 -38.4396 37.7967 -81.3249 -81.925 -81.325 45.7534 GPRESSURE: 4464000 -74.703 -85.6479 -126.789 13.7203 38.1748 -134.533 -60.3661 -35.2384 121.013 PRESSAVG: 4464000 -22.8951 3.98877 -0.745308 3.98878 -10.9421 -4.65164 -0.745297 -4.65168 28.7141 GPRESSAVG: 4464000 -22.6853 4.11329 -0.736636 3.72954 -11.2775 -4.49367 -0.736226 -4.77007 28.8669 TIMING: 4464000 CPU: 12165.3, 0.00256331/step Wall: 12165.3, 0.00256331/step, 0.381648 hours remaining, 209.523438 MB of memory in use. ENERGY: 4464000 601.6450 1708.6675 1731.7089 101.2186 -212212.9717 18200.8948 0.0000 0.0000 34418.4914 -155450.3455 298.4950 -189868.8369 -155354.8638 298.1639 -4.8200 28.1617 561287.8054 -1.7077 -1.6986 LDB: ============= START OF LOAD BALANCING ============== 12169.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12169.3 LDB: =============== DONE WITH MIGRATION ================ 12169.3 LDB: ============= START OF LOAD BALANCING ============== 12169.6 LDB: Largest compute 5830 load 0.022696 is 19.1% of average load 0.119115 LDB: Average compute 0.001337 is 1.1% of average load 0.119115 LDB: TIME 12169.6 LOAD: AVG 0.119115 MAX 0.163544 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.422 MB LDB: TIME 12169.6 LOAD: AVG 0.119115 MAX 0.163544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: TIME 12169.6 LOAD: AVG 0.119115 MAX 0.163544 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.426 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12169.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12169.6 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4465000 WRITING COORDINATES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4465000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4465000 -23.071 20.6709 -67.3603 20.6705 -48.0231 77.4898 -67.3598 77.4902 -92.3883 GPRESSURE: 4465000 -4.99333 49.4335 -128.633 -7.08524 -8.23774 13.7127 12.3986 78.7745 -62.777 PRESSAVG: 4465000 -10.6806 2.19616 10.1994 2.19618 -5.61694 13.4425 10.1994 13.4426 6.58275 GPRESSAVG: 4465000 -10.7218 2.05078 10.0032 2.52472 -5.60254 13.7443 10.5855 13.2477 6.53458 TIMING: 4465000 CPU: 12168.1, 0.00279718/step Wall: 12168.1, 0.00279718/step, 0.415692 hours remaining, 209.972656 MB of memory in use. ENERGY: 4465000 631.5585 1729.8635 1740.1601 120.7227 -211779.9135 18090.1878 0.0000 0.0000 34411.6571 -155055.7637 298.4357 -189467.4208 -154964.0307 299.4709 -54.4941 -25.3360 563158.0948 -3.2383 -3.2632 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4465000 PRESSURE: 4466000 -52.6526 64.6673 132.459 64.6661 -135.639 89.8822 132.459 89.8831 154.01 GPRESSURE: 4466000 -59.089 21.2567 161.856 38.5808 -46.3775 86.6223 141.952 26.31 170.701 PRESSAVG: 4466000 -5.79371 -12.8898 3.70051 -12.8898 4.96537 13.661 3.70051 13.661 -5.62918 GPRESSAVG: 4466000 -5.78764 -12.6793 3.90717 -12.8981 4.66433 13.3809 3.4653 13.9031 -5.39474 TIMING: 4466000 CPU: 12170.7, 0.00256717/step Wall: 12170.7, 0.00256717/step, 0.380797 hours remaining, 209.972656 MB of memory in use. ENERGY: 4466000 615.9940 1782.4959 1740.4112 98.2418 -211894.7369 18141.4734 0.0000 0.0000 34529.9991 -154986.1214 299.4621 -189516.1205 -154889.3834 300.0691 -11.4272 21.7448 562612.0983 -2.1525 -2.1727 PRESSURE: 4467000 -39.7248 9.49738 -7.7612 9.49832 -126.177 -117.352 -7.7628 -117.352 115.003 GPRESSURE: 4467000 29.6837 -79.6993 110.117 -34.8461 -49.551 -135.208 -82.6521 -87.4912 73.8631 PRESSAVG: 4467000 8.08525 -4.63374 42.3987 -4.6337 10.5635 -13.298 42.3987 -13.2981 -3.62089 GPRESSAVG: 4467000 7.98961 -5.00184 42.2689 -4.74356 11.006 -13.1407 42.3973 -13.6866 -3.76772 TIMING: 4467000 CPU: 12173.2, 0.00256378/step Wall: 12173.2, 0.00256378/step, 0.379581 hours remaining, 209.972656 MB of memory in use. ENERGY: 4467000 630.8203 1758.7773 1725.9808 104.3919 -212567.2936 18394.4219 0.0000 0.0000 34685.3845 -155267.5168 300.8096 -189952.9013 -155170.7659 300.2479 -16.9661 17.9986 561735.2885 5.0093 5.0760 PRESSURE: 4468000 207.422 33.0226 119.876 33.0231 -20.2315 119.45 119.877 119.45 325.426 GPRESSURE: 4468000 239.81 8.09583 116.27 -48.3264 43.0673 102.344 79.085 97.8819 328.396 PRESSAVG: 4468000 5.21638 25.3548 24.1787 25.3549 6.64673 18.182 24.1787 18.182 -10.5773 GPRESSAVG: 4468000 5.60206 25.5798 24.204 25.5007 6.37026 18.3401 24.2889 17.9412 -10.7783 TIMING: 4468000 CPU: 12175.8, 0.00255304/step Wall: 12175.8, 0.00255304/step, 0.377283 hours remaining, 209.972656 MB of memory in use. ENERGY: 4468000 593.2668 1731.0204 1710.9128 93.9312 -212653.6316 18451.9722 0.0000 0.0000 34644.4698 -155428.0583 300.4548 -190072.5281 -155329.7908 299.6589 170.8723 203.7579 561820.0315 0.4286 0.3980 LDB: ============= START OF LOAD BALANCING ============== 12179.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12179.8 LDB: =============== DONE WITH MIGRATION ================ 12179.8 LDB: ============= START OF LOAD BALANCING ============== 12180 LDB: Largest compute 5830 load 0.021239 is 17.8% of average load 0.119102 LDB: Average compute 0.001338 is 1.1% of average load 0.119102 LDB: TIME 12180 LOAD: AVG 0.119102 MAX 0.160889 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 12180.1 LOAD: AVG 0.119102 MAX 0.160889 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.477 MB LDB: TIME 12180.1 LOAD: AVG 0.119102 MAX 0.160889 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12180.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12180.1 PRESSURE: 4469000 -205.88 153.02 47.7992 153.02 158.249 -19.0995 47.7993 -19.1002 -155.173 GPRESSURE: 4469000 -140.577 185.897 91.3648 58.967 133.408 -12.572 54.3525 12.4973 -110.875 PRESSAVG: 4469000 -3.28583 13.3016 14.0284 13.3017 -11.3186 -7.20213 14.0284 -7.20216 26.6935 GPRESSAVG: 4469000 -3.74274 13.2781 13.6576 13.3386 -10.9322 -7.16645 14.0358 -6.90914 26.7953 TIMING: 4469000 CPU: 12178.3, 0.00257322/step Wall: 12178.3, 0.00257322/step, 0.379549 hours remaining, 208.437500 MB of memory in use. ENERGY: 4469000 614.5204 1777.2454 1730.1799 103.9081 -212747.0492 18260.1189 0.0000 0.0000 34472.1543 -155788.9222 298.9604 -190261.0765 -155694.3078 298.1910 -67.6013 -39.3478 561286.5156 4.0297 4.0401 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4470000 WRITING COORDINATES TO RESTART FILE AT STEP 4470000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4470000 173.389 -32.695 27.0399 -32.6946 -6.30281 80.4388 27.0398 80.4379 90.4522 GPRESSURE: 4470000 222.362 -4.28354 -30.5208 -64.2424 29.6951 139.18 58.5864 53.2788 109.733 PRESSAVG: 4470000 14.617 -23.5203 -24.012 -23.5203 -25.9044 -5.26198 -24.012 -5.26197 -1.18145 GPRESSAVG: 4470000 15.1032 -23.5888 -23.7838 -23.4506 -26.3425 -5.15464 -24.139 -5.1904 -1.30182 TIMING: 4470000 CPU: 12181, 0.00264195/step Wall: 12181, 0.00264195/step, 0.388954 hours remaining, 208.437500 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: 4470000 580.7056 1798.0524 1729.1126 100.0158 -212884.1898 18378.6365 0.0000 0.0000 34442.1932 -155855.4736 298.7006 -190297.6668 -155762.2809 297.6127 85.8461 120.5967 561232.9916 -4.1563 -4.1804 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4470000 WRITING VELOCITIES TO RESTART FILE AT STEP 4470000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4471000 -127.896 69.8809 -42.3758 69.8809 -328.62 -75.5486 -42.3767 -75.5485 -295.217 GPRESSURE: 4471000 -137.703 122.931 -2.97307 93.7476 -210.766 -139.248 -66.3678 -133.73 -301.947 PRESSAVG: 4471000 15.4238 -5.08322 28.6354 -5.08325 -33.6157 3.10818 28.6354 3.1082 14.3577 GPRESSAVG: 4471000 15.2262 -5.13894 28.2362 -4.89245 -33.5714 3.06835 28.5197 2.70479 14.2544 TIMING: 4471000 CPU: 12183.6, 0.00256978/step Wall: 12183.6, 0.00256978/step, 0.377615 hours remaining, 208.437500 MB of memory in use. ENERGY: 4471000 649.1054 1736.0498 1713.5104 94.7505 -212172.0788 18006.3392 0.0000 0.0000 34197.3144 -155775.0091 296.5768 -189972.3234 -155681.7248 298.2312 -250.5778 -216.8051 562115.7463 -1.2781 -1.3636 PRESSURE: 4472000 -53.1389 -72.6894 -121.671 -72.689 -42.563 40.8226 -121.67 40.8231 162.511 GPRESSURE: 4472000 -53.8031 -44.0229 -46.6049 -12.4935 24.1843 144.878 -176.068 78.8003 194.306 PRESSAVG: 4472000 20.9833 8.28824 18.1672 8.28823 -1.1394 17.91 18.1672 17.91 -2.57483 GPRESSAVG: 4472000 20.9936 8.43539 18.3094 8.51077 -1.20681 18.275 18.0727 17.8164 -2.40931 TIMING: 4472000 CPU: 12186.1, 0.00255827/step Wall: 12186.1, 0.00255827/step, 0.375213 hours remaining, 208.437500 MB of memory in use. ENERGY: 4472000 601.6805 1802.0016 1726.9273 87.1749 -212721.1375 18426.3908 0.0000 0.0000 34258.6391 -155818.3233 297.1087 -190076.9624 -155731.8592 298.0424 22.2697 54.8956 560398.4302 5.7564 5.7925 LDB: ============= START OF LOAD BALANCING ============== 12190.1 LDB: ============== END OF LOAD BALANCING =============== 12190.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12190.1 LDB: ============= START OF LOAD BALANCING ============== 12190.4 LDB: Largest compute 5830 load 0.021682 is 18.2% of average load 0.119049 LDB: Average compute 0.001334 is 1.1% of average load 0.119049 LDB: TIME 12190.4 LOAD: AVG 0.119049 MAX 0.160155 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 12190.4 LOAD: AVG 0.119049 MAX 0.160155 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: TIME 12190.4 LOAD: AVG 0.119049 MAX 0.160155 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.836 MB LDB: ============== END OF LOAD BALANCING =============== 12190.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12190.4 PRESSURE: 4473000 167.227 149.105 44.7329 149.105 -65.9727 33.3896 44.7327 33.3918 177.511 GPRESSURE: 4473000 219.945 147.858 95.3081 155.533 -47.6352 -2.83876 -58.9782 3.34491 197.067 PRESSAVG: 4473000 -49.8696 32.5291 -3.41054 32.5291 -2.02977 11.6439 -3.41053 11.6439 46.3815 GPRESSAVG: 4473000 -49.854 32.1118 -3.41691 32.7253 -1.9497 11.3515 -3.26349 11.9847 46.164 TIMING: 4473000 CPU: 12188.7, 0.00257435/step Wall: 12188.7, 0.00257435/step, 0.376857 hours remaining, 209.148438 MB of memory in use. ENERGY: 4473000 573.8016 1758.4742 1718.7689 99.5804 -212563.9790 18354.6917 0.0000 0.0000 34376.0289 -155682.6334 298.1267 -190058.6622 -155589.1331 298.1647 92.9217 123.1255 560164.8731 -1.8393 -1.8799 PRESSURE: 4474000 -59.1001 52.9665 117.769 52.9665 -258.336 220.554 117.769 220.552 80.1349 GPRESSURE: 4474000 -15.4759 -1.77817 209.777 118.829 -211.595 206.704 56.5151 231.431 86.3692 PRESSAVG: 4474000 15.1633 23.8244 -1.93418 23.8244 -34.0527 27.4984 -1.93421 27.4984 24.1535 GPRESSAVG: 4474000 15.0018 24.5055 -1.46954 23.2737 -33.8594 27.5335 -1.86253 27.5634 24.0858 TIMING: 4474000 CPU: 12191.2, 0.00256439/step Wall: 12191.2, 0.00256439/step, 0.374685 hours remaining, 209.347656 MB of memory in use. ENERGY: 4474000 575.6490 1734.7221 1757.4385 104.2638 -212611.8257 18189.3445 0.0000 0.0000 34511.4254 -155738.9823 299.3010 -190250.4076 -155648.8323 298.0637 -79.1004 -46.9007 559688.9668 1.7547 1.7427 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 43.4095 74.0737 -98.6333 74.0752 44.345 123.747 -98.6328 123.747 -99.5226 GPRESSURE: 4475000 100.761 120.955 47.7793 -57.3286 52.1646 105.319 -100.823 177.82 -59.617 PRESSAVG: 4475000 -31.4702 13.9318 -22.0084 13.9318 -5.66744 40.5819 -22.0084 40.5819 32.3064 GPRESSAVG: 4475000 -31.2476 13.7298 -22.6751 14.6308 -5.61569 40.5019 -21.8205 41.2283 32.1539 TIMING: 4475000 CPU: 12194.2, 0.00291813/step Wall: 12194.2, 0.00291813/step, 0.425561 hours remaining, 209.347656 MB of memory in use. ENERGY: 4475000 591.3835 1774.7022 1724.7637 89.9232 -212744.4525 18412.4188 0.0000 0.0000 34699.0701 -155452.1910 300.9283 -190151.2611 -155351.7342 298.2928 -3.9227 31.1028 561934.8541 -1.6104 -1.5698 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4475000 PRESSURE: 4476000 56.3439 111.381 -18.8665 111.382 -0.635485 17.8324 -18.8665 17.8318 -31.7297 GPRESSURE: 4476000 71.2784 128.625 50.73 135.34 61.4801 -31.834 -24.5895 22.0247 -20.0264 PRESSAVG: 4476000 11.7444 -2.62501 16.4931 -2.62504 -23.3824 8.48636 16.4932 8.48644 14.1325 GPRESSAVG: 4476000 11.7582 -2.85698 16.62 -2.76211 -23.3553 8.85622 16.4814 7.94372 14.2657 TIMING: 4476000 CPU: 12198.3, 0.00415879/step Wall: 12198.3, 0.00415879/step, 0.605335 hours remaining, 209.347656 MB of memory in use. ENERGY: 4476000 582.6648 1780.2758 1744.6977 101.4959 -212376.8208 18314.1455 0.0000 0.0000 34531.6990 -155321.8421 299.4768 -189853.5411 -155233.9854 299.6140 7.9929 37.5774 561695.3655 0.8315 0.8895 LDB: ============= START OF LOAD BALANCING ============== 12202.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12202.4 LDB: =============== DONE WITH MIGRATION ================ 12202.4 LDB: ============= START OF LOAD BALANCING ============== 12202.6 LDB: Largest compute 5843 load 0.022390 is 18.8% of average load 0.119059 LDB: Average compute 0.001338 is 1.1% of average load 0.119059 LDB: TIME 12202.6 LOAD: AVG 0.119059 MAX 0.159228 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.406 MB LDB: TIME 12202.6 LOAD: AVG 0.119059 MAX 0.159228 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.551 MB LDB: TIME 12202.6 LOAD: AVG 0.119059 MAX 0.159228 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.551 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12202.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12202.6 PRESSURE: 4477000 123.316 9.60072 113.36 9.60066 -91.1449 72.0521 113.36 72.0525 -319.645 GPRESSURE: 4477000 117.722 1.62035 91.2616 -79.3233 -24.054 -26.3766 125.205 62.4034 -276.015 PRESSAVG: 4477000 -4.90149 10.9865 -9.02643 10.9865 -14.3127 4.30766 -9.02647 4.30766 4.68477 GPRESSAVG: 4477000 -4.89489 11.5444 -9.00726 10.5001 -14.2421 4.06089 -9.12056 4.4792 4.74499 TIMING: 4477000 CPU: 12200.9, 0.00257749/step Wall: 12200.9, 0.00257749/step, 0.374451 hours remaining, 209.003906 MB of memory in use. ENERGY: 4477000 611.4297 1799.8737 1731.0410 102.3991 -212391.2989 18359.0399 0.0000 0.0000 34531.9460 -155255.5695 299.4789 -189787.5155 -155156.0759 299.6120 -95.8246 -60.7824 562264.9783 -4.8432 -4.7973 PRESSURE: 4478000 486.582 -101.643 -8.12202 -101.642 -165.036 9.50221 -8.12257 9.50202 82.0078 GPRESSURE: 4478000 513.325 -51.7096 88.9617 -168.365 -144.525 78.283 -77.3335 21.8982 143.966 PRESSAVG: 4478000 21.8851 23.9517 8.58199 23.9517 -19.459 -1.40892 8.58198 -1.40893 9.78438 GPRESSAVG: 4478000 21.668 23.9708 8.54388 24.1292 -19.5938 -1.18098 8.7067 -1.43314 9.82827 TIMING: 4478000 CPU: 12203.5, 0.00255567/step Wall: 12203.5, 0.00255567/step, 0.370573 hours remaining, 209.207031 MB of memory in use. ENERGY: 4478000 588.6690 1770.4045 1769.8400 111.4211 -212160.2737 18364.2595 0.0000 0.0000 34552.2407 -155003.4390 299.6549 -189555.6797 -154916.5084 300.2035 134.5176 170.9216 562534.0911 4.0701 3.9675 PRESSURE: 4479000 -60.5823 65.4356 119.234 65.4346 -261.195 109.542 119.235 109.542 -19.2204 GPRESSURE: 4479000 -61.3406 -4.57669 93.84 128.255 -255.528 12.6001 137.959 97.6878 75.0873 PRESSAVG: 4479000 -7.46033 21.0569 -18.424 21.0569 -1.53337 -15.1969 -18.424 -15.1969 18.3487 GPRESSAVG: 4479000 -7.36593 21.2034 -18.0142 21.4174 -1.56896 -15.4155 -19.0465 -14.9146 18.0168 TIMING: 4479000 CPU: 12206, 0.00255353/step Wall: 12206, 0.00255353/step, 0.369552 hours remaining, 209.207031 MB of memory in use. ENERGY: 4479000 575.0367 1770.1547 1730.3160 95.5667 -212310.7299 18103.7604 0.0000 0.0000 34763.0868 -155272.8086 301.4835 -190035.8954 -155176.7051 299.9113 -113.6659 -80.5937 561078.5960 3.1183 3.0273 PRESSURE: 4480000 -213.978 -111.428 -25.178 -111.428 -143.797 0.614975 -25.1788 0.616196 -86.8667 GPRESSURE: 4480000 -187.362 -36.2895 -46.6264 -91.2539 -144.471 -37.2126 -36.6694 43.5691 -12.025 PRESSAVG: 4480000 -32.0793 37.1033 3.66097 37.1033 26.5902 -2.51483 3.66098 -2.51483 11.7337 GPRESSAVG: 4480000 -32.032 37.4148 3.34868 36.784 26.4745 -2.42023 4.16769 -2.60816 11.7565 TIMING: 4480000 CPU: 12208.6, 0.00256191/step Wall: 12208.6, 0.00256191/step, 0.370054 hours remaining, 209.207031 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: 4480000 619.4189 1777.7208 1724.8712 101.4214 -212163.4628 18171.0369 0.0000 0.0000 34417.7300 -155351.2636 298.4884 -189768.9936 -155252.4821 299.3004 -148.2139 -114.6191 562578.0364 2.0815 2.0663 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 ============== 12212.6 LDB: ============== END OF LOAD BALANCING =============== 12212.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12212.6 LDB: ============= START OF LOAD BALANCING ============== 12212.9 LDB: Largest compute 5843 load 0.021542 is 18.1% of average load 0.119121 LDB: Average compute 0.001345 is 1.1% of average load 0.119121 LDB: TIME 12212.9 LOAD: AVG 0.119121 MAX 0.159461 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 12212.9 LOAD: AVG 0.119121 MAX 0.159461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: TIME 12212.9 LOAD: AVG 0.119121 MAX 0.159461 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.453 MB LDB: ============== END OF LOAD BALANCING =============== 12212.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12212.9 PRESSURE: 4481000 -286.752 -93.5651 47.5482 -93.564 -171.336 -100.343 47.5475 -100.342 -135.694 GPRESSURE: 4481000 -238.844 -176.221 125.576 22.1139 -114.829 -130.901 63.7898 -46.4303 -128.932 PRESSAVG: 4481000 5.82977 -8.26198 25.7949 -8.262 -44.7083 6.60259 25.7949 6.60264 44.2295 GPRESSAVG: 4481000 5.90046 -8.30371 25.7833 -8.21975 -44.7211 6.85938 25.4252 6.48911 44.3352 TIMING: 4481000 CPU: 12211.2, 0.00259453/step Wall: 12211.2, 0.00259453/step, 0.374044 hours remaining, 208.949219 MB of memory in use. ENERGY: 4481000 619.0505 1825.1898 1743.8073 106.5699 -211885.9058 17946.1659 0.0000 0.0000 34420.2267 -155224.8956 298.5101 -189645.1223 -155138.6512 299.7405 -197.9276 -160.8683 561822.4415 1.7837 1.8382 PRESSURE: 4482000 -13.9185 52.6311 -76.019 52.6311 -93.8739 32.2963 -76.0197 32.2969 -99.3293 GPRESSURE: 4482000 65.1431 -16.2363 -33.9059 97.291 -83.3551 70.4202 -58.5271 8.25024 -85.7487 PRESSAVG: 4482000 -3.28225 -11.9594 -6.51031 -11.9594 -0.391963 -42.7341 -6.51029 -42.7341 -13.7174 GPRESSAVG: 4482000 -3.30686 -12.3821 -6.65781 -11.4625 -0.571045 -42.8012 -6.96163 -43.0973 -13.2955 TIMING: 4482000 CPU: 12213.7, 0.00256302/step Wall: 12213.7, 0.00256302/step, 0.36879 hours remaining, 209.093750 MB of memory in use. ENERGY: 4482000 627.3464 1756.0885 1757.7954 104.0364 -212526.5673 18265.0991 0.0000 0.0000 34568.9949 -155447.2067 299.8003 -190016.2016 -155352.9161 298.8609 -69.0405 -34.6536 560718.0217 -5.7972 -5.7245 PRESSURE: 4483000 -140.711 -70.7778 68.0553 -70.7779 -4.60652 150.349 68.0562 150.349 -97.1407 GPRESSURE: 4483000 -88.6904 -33.2859 18.3957 -121.124 29.0413 94.1777 111.133 167.937 -73.59 PRESSAVG: 4483000 7.49296 -13.3525 11.4288 -13.3525 -15.9153 14.3298 11.4288 14.3297 22.0637 GPRESSAVG: 4483000 7.60721 -12.4174 11.616 -14.0134 -15.9709 14.1855 11.7429 14.4917 21.8095 TIMING: 4483000 CPU: 12216.3, 0.00256538/step Wall: 12216.3, 0.00256538/step, 0.368418 hours remaining, 209.093750 MB of memory in use. ENERGY: 4483000 616.6357 1758.1687 1741.8779 107.2941 -212164.7118 18285.3636 0.0000 0.0000 34258.3235 -155397.0482 297.1059 -189655.3717 -155296.0866 298.9507 -80.8194 -44.4130 563208.3844 4.5471 4.4819 PRESSURE: 4484000 -110.331 231.325 -18.5765 231.325 84.9406 76.1885 -18.5757 76.1877 100.119 GPRESSURE: 4484000 -26.8998 313.502 76.6836 137.142 119.528 81.1908 -52.3802 76.0752 83.6381 PRESSAVG: 4484000 -21.979 3.18065 -18.4801 3.18062 -13.6949 -15.5592 -18.4802 -15.5592 32.5518 GPRESSAVG: 4484000 -21.9897 2.35665 -18.8083 4.09992 -13.5648 -15.6441 -18.0687 -14.8888 32.757 TIMING: 4484000 CPU: 12218.9, 0.0025595/step Wall: 12218.9, 0.0025595/step, 0.366862 hours remaining, 209.093750 MB of memory in use. ENERGY: 4484000 623.7552 1816.7444 1738.0409 101.9665 -212486.1500 18366.5027 0.0000 0.0000 34492.7935 -155346.3469 299.1394 -189839.1404 -155252.1915 298.4035 24.9096 58.7554 561369.5980 -1.0407 -0.9325 LDB: ============= START OF LOAD BALANCING ============== 12222.9 LDB: ============== END OF LOAD BALANCING =============== 12222.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12222.9 LDB: ============= START OF LOAD BALANCING ============== 12223.1 LDB: Largest compute 5843 load 0.022094 is 18.5% of average load 0.119154 LDB: Average compute 0.001340 is 1.1% of average load 0.119154 LDB: TIME 12223.1 LOAD: AVG 0.119154 MAX 0.157004 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.922 MB LDB: TIME 12223.1 LOAD: AVG 0.119154 MAX 0.157004 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: TIME 12223.1 LOAD: AVG 0.119154 MAX 0.157004 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12223.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12223.1 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4485000 WRITING COORDINATES TO RESTART FILE AT STEP 4485000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4485000 10.7701 134.466 -21.4429 134.466 -343.675 9.85174 -21.4425 9.85191 25.2307 GPRESSURE: 4485000 39.4738 87.8654 71.3578 60.4879 -298.988 3.8335 -108.09 47.7486 62.9733 PRESSAVG: 4485000 -20.8822 11.6171 5.29024 11.6172 1.8774 35.887 5.2902 35.887 22.4545 GPRESSAVG: 4485000 -20.5953 11.9649 5.29781 11.0636 1.72495 36.2391 5.00002 35.422 22.3527 TIMING: 4485000 CPU: 12221.6, 0.00271797/step Wall: 12221.6, 0.00271797/step, 0.388821 hours remaining, 208.890625 MB of memory in use. ENERGY: 4485000 577.0628 1815.3202 1769.1150 90.8555 -212437.0617 18065.4634 0.0000 0.0000 34480.0012 -155639.2436 299.0285 -190119.2448 -155547.9702 299.0065 -102.5580 -65.5137 561263.0358 1.1499 1.1608 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4485000 WRITING VELOCITIES TO RESTART FILE AT STEP 4485000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4486000 -321.154 33.6668 -67.4958 33.6678 -58.4001 -9.97201 -67.4963 -9.97127 17.2236 GPRESSURE: 4486000 -291.922 11.9576 49.4002 -0.0941927 -17.0488 66.4248 -99.3453 -66.283 37.0151 PRESSAVG: 4486000 20.8126 0.865775 -13.3405 0.86575 -1.64116 -18.3387 -13.3405 -18.3387 -6.48207 GPRESSAVG: 4486000 20.6935 0.553889 -13.1093 0.77749 -1.5756 -18.4643 -13.1974 -18.2957 -6.31473 TIMING: 4486000 CPU: 12224.2, 0.00264353/step Wall: 12224.2, 0.00264353/step, 0.377437 hours remaining, 208.890625 MB of memory in use. ENERGY: 4486000 595.9648 1777.3311 1742.5663 102.9585 -212059.0610 18013.0479 0.0000 0.0000 34442.8805 -155384.3119 298.7065 -189827.1924 -155296.3976 298.8432 -120.7768 -90.6517 562323.0643 4.2298 4.2677 PRESSURE: 4487000 70.8548 8.53601 -138.854 8.53732 -115.526 74.9446 -138.853 74.9443 -84.3351 GPRESSURE: 4487000 145.01 -26.001 -122.065 71.0196 -40.4674 82.5892 -82.5228 36.7611 -131.733 PRESSAVG: 4487000 13.5178 34.5252 29.9261 34.5252 -8.88707 11.5889 29.9261 11.5889 -0.465975 GPRESSAVG: 4487000 13.7746 33.8328 30.3369 35.3304 -8.90173 11.1419 29.6567 11.9875 -0.650473 TIMING: 4487000 CPU: 12226.8, 0.00255752/step Wall: 12226.8, 0.00255752/step, 0.364447 hours remaining, 208.890625 MB of memory in use. ENERGY: 4487000 611.9395 1773.7157 1766.0528 107.6351 -212333.7340 18114.6441 0.0000 0.0000 34446.2090 -155513.5378 298.7354 -189959.7468 -155423.8401 299.0897 -43.0020 -9.0634 560925.2821 1.3883 1.4075 PRESSURE: 4488000 -29.2408 137.452 17.489 137.453 95.054 -183.912 17.4896 -183.913 -67.9522 GPRESSURE: 4488000 63.1107 123.285 10.0841 105.644 101.922 -143.791 -2.92932 -129.281 -69.1645 PRESSAVG: 4488000 -11.4325 1.00339 12.3275 1.00341 -17.1568 12.6019 12.3275 12.6019 40.9824 GPRESSAVG: 4488000 -11.4542 1.57517 11.9277 0.675542 -17.3586 13.0569 12.5995 12.3254 41.3725 TIMING: 4488000 CPU: 12229.4, 0.00257669/step Wall: 12229.4, 0.00257669/step, 0.366463 hours remaining, 208.890625 MB of memory in use. ENERGY: 4488000 577.8323 1810.7083 1715.9185 108.5293 -212222.6850 18200.8065 0.0000 0.0000 34603.2212 -155205.6689 300.0971 -189808.8901 -155120.6101 299.3249 -0.7130 31.9560 560814.1014 4.1310 4.1865 LDB: ============= START OF LOAD BALANCING ============== 12233.4 LDB: ============== END OF LOAD BALANCING =============== 12233.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12233.4 LDB: ============= START OF LOAD BALANCING ============== 12233.6 LDB: Largest compute 5843 load 0.024078 is 20.2% of average load 0.119155 LDB: Average compute 0.001342 is 1.1% of average load 0.119155 LDB: TIME 12233.6 LOAD: AVG 0.119155 MAX 0.158749 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.898 MB LDB: TIME 12233.6 LOAD: AVG 0.119155 MAX 0.158749 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: TIME 12233.6 LOAD: AVG 0.119155 MAX 0.158749 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.898 MB LDB: ============== END OF LOAD BALANCING =============== 12233.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12233.6 PRESSURE: 4489000 228.849 3.38273 -92.463 3.38342 -51.078 -152.025 -92.4621 -152.026 8.94446 GPRESSURE: 4489000 284.407 -60.8877 -56.7513 63.3301 -78.5099 -129.259 -112.361 -165.613 77.6364 PRESSAVG: 4489000 4.54064 -31.4037 11.7576 -31.4037 -25.6239 2.3253 11.7576 2.32523 21.4209 GPRESSAVG: 4489000 4.50784 -31.7732 11.8713 -31.72 -25.3404 2.40968 11.8939 2.61443 21.11 TIMING: 4489000 CPU: 12231.9, 0.00258331/step Wall: 12231.9, 0.00258331/step, 0.366687 hours remaining, 209.660156 MB of memory in use. ENERGY: 4489000 625.1094 1784.8976 1738.8501 102.0216 -212555.1173 18366.9761 0.0000 0.0000 34394.7381 -155542.5243 298.2890 -189937.2624 -155459.9806 298.6711 62.2383 94.5111 560637.2363 0.1125 0.0925 PRESSURE: 4490000 -137.574 37.0222 -70.7457 37.0219 152.203 75.3524 -70.745 75.3513 -110.142 GPRESSURE: 4490000 -97.6863 31.7313 -94.7971 55.0379 178.167 26.6027 -93.7546 84.112 -69.1449 PRESSAVG: 4490000 23.2555 13.583 -10.7943 13.583 -16.3413 3.51205 -10.7943 3.512 -0.339544 GPRESSAVG: 4490000 23.2274 13.8497 -11.0254 13.8359 -16.3952 3.25746 -11.0455 3.19558 -0.177624 TIMING: 4490000 CPU: 12234.5, 0.00257166/step Wall: 12234.5, 0.00257166/step, 0.364318 hours remaining, 209.863281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4490000 591.7435 1780.0998 1734.7823 107.2548 -212262.6099 18105.0675 0.0000 0.0000 34684.9134 -155258.7487 300.8056 -189943.6620 -155161.6493 299.5023 -31.8377 3.7785 562395.2646 2.1916 2.2182 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 -201.822 -41.1337 13.438 -41.1329 -218.562 -50.7567 13.4362 -50.757 -141.763 GPRESSURE: 4491000 -238.002 -5.75522 37.7111 -32.4333 -156.36 -0.041078 6.8002 -41.84 -84.8406 PRESSAVG: 4491000 18.0825 -10.3839 -9.39976 -10.3839 -31.5625 -6.38901 -9.39976 -6.38909 39.8142 GPRESSAVG: 4491000 17.9963 -10.3116 -9.58056 -10.7599 -31.4248 -6.2687 -9.21098 -6.21037 39.7542 TIMING: 4491000 CPU: 12253.2, 0.0186585/step Wall: 12253.2, 0.0186585/step, 2.6381 hours remaining, 209.863281 MB of memory in use. ENERGY: 4491000 601.1512 1746.1731 1745.6208 103.9849 -211702.0965 17762.8219 0.0000 0.0000 34608.2105 -155134.1341 300.1403 -189742.3446 -155036.7265 299.6298 -187.3821 -159.7344 561504.3444 8.7781 8.7752 PRESSURE: 4492000 -27.7282 -39.2634 23.1909 -39.2643 242.256 14.9168 23.1908 14.9166 182.416 GPRESSURE: 4492000 10.5369 -43.2904 70.4833 -59.9596 269.578 63.8541 26.1499 -5.64975 212.549 PRESSAVG: 4492000 24.2227 -60.9985 -8.26874 -60.9984 31.6136 -0.316474 -8.26871 -0.316464 -48.5643 GPRESSAVG: 4492000 24.2405 -60.9214 -8.23724 -60.6839 31.6125 -0.597011 -8.20325 -0.0326493 -48.6139 TIMING: 4492000 CPU: 12255.7, 0.00256518/step Wall: 12255.7, 0.00256518/step, 0.361975 hours remaining, 209.863281 MB of memory in use. ENERGY: 4492000 589.1497 1774.2746 1751.6748 108.8553 -212572.4168 18500.2013 0.0000 0.0000 34764.0812 -155084.1799 301.4921 -189848.2611 -154984.8495 300.3164 132.3143 164.2211 561068.6968 2.4240 2.4130 LDB: ============= START OF LOAD BALANCING ============== 12259.8 LDB: ============== END OF LOAD BALANCING =============== 12259.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12259.8 LDB: ============= START OF LOAD BALANCING ============== 12260 LDB: Largest compute 5830 load 0.021839 is 18.3% of average load 0.119122 LDB: Average compute 0.001338 is 1.1% of average load 0.119122 LDB: TIME 12260 LOAD: AVG 0.119122 MAX 0.161116 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 12260 LOAD: AVG 0.119122 MAX 0.161116 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 12260 LOAD: AVG 0.119122 MAX 0.161116 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12260 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12260 PRESSURE: 4493000 -85.7627 18.8996 -26.8289 18.9006 -117.584 -89.2057 -26.8286 -89.2042 -134.364 GPRESSURE: 4493000 -32.3108 62.7019 -53.9918 6.61063 -99.5198 -120.727 23.7334 -84.8084 -108.139 PRESSAVG: 4493000 -9.39181 0.695571 4.69121 0.695596 -14.1756 -22.0607 4.6912 -22.0607 0.179353 GPRESSAVG: 4493000 -9.19691 0.546765 5.00203 0.662485 -14.2771 -22.1465 4.16542 -21.7275 0.262986 TIMING: 4493000 CPU: 12258.3, 0.00256552/step Wall: 12258.3, 0.00256552/step, 0.361311 hours remaining, 208.636719 MB of memory in use. ENERGY: 4493000 598.7679 1806.8624 1734.7655 116.9781 -212034.0137 18173.2408 0.0000 0.0000 34339.6488 -155263.7503 297.8112 -189603.3990 -155168.6538 299.0515 -112.5703 -79.9898 563084.1015 -7.7960 -7.7370 PRESSURE: 4494000 197.644 48.3158 69.8049 48.3148 -451.533 115.858 69.8047 115.858 74.5005 GPRESSURE: 4494000 245.351 71.8944 30.1411 18.9737 -354.737 4.51409 23.8053 109.951 43.7967 PRESSAVG: 4494000 33.5136 2.8167 29.0671 2.81671 -14.1397 23.9577 29.0671 23.9576 5.49624 GPRESSAVG: 4494000 33.5862 2.98194 28.5961 2.44878 -14.0648 23.9294 28.8014 23.7805 5.33103 TIMING: 4494000 CPU: 12260.9, 0.0025622/step Wall: 12260.9, 0.0025622/step, 0.360131 hours remaining, 208.707031 MB of memory in use. ENERGY: 4494000 601.6876 1779.7237 1753.8314 99.5973 -212378.3275 18225.0595 0.0000 0.0000 34729.5421 -155188.8859 301.1926 -189918.4280 -155101.0086 299.8206 -59.7963 -21.8632 562729.1162 8.2900 8.2842 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 -121.622 -61.9438 -42.206 -61.9449 -24.5945 106.376 -42.207 106.378 32.6253 GPRESSURE: 4495000 -50.0014 -59.7031 -8.98496 -24.1528 -17.1576 83.5037 -85.4464 67.3734 59.5676 PRESSAVG: 4495000 6.75468 -4.91132 14.3378 -4.9113 -11.4026 -0.108061 14.3378 -0.108044 26.5322 GPRESSAVG: 4495000 6.58802 -5.1128 14.3888 -4.45198 -11.4196 -0.145019 14.3953 -0.228714 26.5737 TIMING: 4495000 CPU: 12263.4, 0.00258039/step Wall: 12263.4, 0.00258039/step, 0.361971 hours remaining, 208.707031 MB of memory in use. ENERGY: 4495000 618.4700 1780.9153 1739.9541 104.2030 -212550.1098 18340.1613 0.0000 0.0000 34438.4008 -155528.0054 298.6677 -189966.4061 -155436.2614 299.5347 -37.8638 -2.5305 561608.2169 7.2947 7.2474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4495000 PRESSURE: 4496000 32.0607 -38.1396 207.735 -38.1386 -26.4115 116.848 207.736 116.849 56.4632 GPRESSURE: 4496000 20.8909 -7.48958 187.151 -86.1239 17.8423 28.9672 267.794 139.347 129.761 PRESSAVG: 4496000 -2.68443 0.968648 -3.51409 0.96867 10.5937 34.5658 -3.51412 34.5659 -17.3067 GPRESSAVG: 4496000 -2.79376 0.740637 -3.67929 1.26752 10.6005 34.8192 -3.31933 34.6273 -17.1783 TIMING: 4496000 CPU: 12266, 0.00257224/step Wall: 12266, 0.00257224/step, 0.360113 hours remaining, 208.707031 MB of memory in use. ENERGY: 4496000 601.9466 1838.4165 1718.3477 97.7430 -212744.1469 18416.9924 0.0000 0.0000 34594.5313 -155476.1696 300.0217 -190070.7008 -155385.4021 298.9521 20.7042 56.1648 562206.7974 -3.1325 -3.1239 LDB: ============= START OF LOAD BALANCING ============== 12270 LDB: ============== END OF LOAD BALANCING =============== 12270 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12270 LDB: ============= START OF LOAD BALANCING ============== 12270.3 LDB: Largest compute 5843 load 0.022708 is 19.1% of average load 0.119065 LDB: Average compute 0.001343 is 1.1% of average load 0.119065 LDB: TIME 12270.3 LOAD: AVG 0.119065 MAX 0.161014 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.199 MB LDB: TIME 12270.3 LOAD: AVG 0.119065 MAX 0.161014 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: TIME 12270.3 LOAD: AVG 0.119065 MAX 0.161014 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12270.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12270.3 PRESSURE: 4497000 16.8262 73.1426 126.863 73.1433 -211.146 22.9606 126.863 22.9602 207.53 GPRESSURE: 4497000 19.4468 77.0454 102.778 152.009 -142.186 -39.2198 109.515 124.434 242.071 PRESSAVG: 4497000 -5.09178 -10.5093 18.6813 -10.5092 -14.214 -12.0027 18.6813 -12.0027 1.57448 GPRESSAVG: 4497000 -5.14857 -10.2271 18.7704 -10.9867 -14.3953 -12.0522 18.1018 -11.837 1.65675 TIMING: 4497000 CPU: 12268.6, 0.00257899/step Wall: 12268.6, 0.00257899/step, 0.360342 hours remaining, 209.718750 MB of memory in use. ENERGY: 4497000 632.1119 1783.3621 1717.7465 100.8834 -212657.3259 18319.9790 0.0000 0.0000 34292.8011 -155810.4418 297.4050 -190103.2430 -155719.9365 298.5449 4.4036 39.7773 562159.8576 -5.9105 -5.9624 PRESSURE: 4498000 36.5997 -183.253 -87.27 -183.254 -226.97 86.1243 -87.2696 86.1237 -216.346 GPRESSURE: 4498000 97.6719 -54.3381 -105 -304.494 -201.861 65.1266 -79.3986 -25.0645 -201.018 PRESSAVG: 4498000 -53.8261 -32.2317 -8.37273 -32.2316 48.6643 0.369465 -8.37271 0.369437 6.65271 GPRESSAVG: 4498000 -53.5845 -32.2763 -8.50269 -32.3385 48.564 -0.16535 -7.60699 0.501266 6.51114 TIMING: 4498000 CPU: 12271.2, 0.00256291/step Wall: 12271.2, 0.00256291/step, 0.357383 hours remaining, 209.785156 MB of memory in use. ENERGY: 4498000 568.4676 1713.1213 1766.5390 102.9739 -212306.1514 18018.6532 0.0000 0.0000 34555.8066 -155580.5898 299.6859 -190136.3964 -155487.8908 298.6530 -135.5722 -101.7359 562497.3935 0.4970 0.4969 PRESSURE: 4499000 100.366 -169.179 -37.1672 -169.179 -243.194 -6.25311 -37.1666 -6.25363 -119.478 GPRESSURE: 4499000 167.855 -104.338 20.3528 -240.8 -204.725 36.0663 -98.6589 40.1022 -119.55 PRESSAVG: 4499000 -1.86983 -12.2229 -9.08817 -12.2229 -25.1046 -4.75509 -9.08815 -4.75506 13.3318 GPRESSAVG: 4499000 -1.94092 -12.1439 -8.37348 -11.9855 -25.2889 -4.75712 -9.49501 -4.65945 13.6085 TIMING: 4499000 CPU: 12273.7, 0.00256722/step Wall: 12273.7, 0.00256722/step, 0.357271 hours remaining, 209.785156 MB of memory in use. ENERGY: 4499000 566.6546 1741.2223 1738.4496 106.6940 -212188.3546 18198.9757 0.0000 0.0000 34427.2809 -155409.0774 298.5712 -189836.3583 -155311.6562 298.5175 -87.4352 -52.1398 561999.4129 -4.5475 -4.5404 PRESSURE: 4500000 -7.38082 -91.6466 89.4168 -91.6463 -138.767 -7.08436 89.4161 -7.08434 -204.026 GPRESSURE: 4500000 13.0106 -70.2046 99.0496 -139.099 -75.1155 60.7456 42.109 29.7702 -182.485 PRESSAVG: 4500000 -11.2463 -13.0517 -14.5191 -13.0517 -12.2842 2.99306 -14.5192 2.99309 26.9347 GPRESSAVG: 4500000 -11.4019 -12.6903 -14.7218 -13.5368 -11.9097 2.68236 -14.6352 3.07273 26.7538 TIMING: 4500000 CPU: 12276.3, 0.00256489/step Wall: 12276.3, 0.00256489/step, 0.356235 hours remaining, 209.785156 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: 4500000 602.8993 1735.9712 1761.5313 103.7370 -211870.0567 18057.9851 0.0000 0.0000 34355.0900 -155252.8428 297.9452 -189607.9328 -155160.7764 298.6530 -116.7248 -81.5298 563043.0106 1.1347 1.1474 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4500000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4500000 WRITING COORDINATES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4500000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12280.5 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12280.5 LDB: =============== DONE WITH MIGRATION ================ 12280.5 LDB: ============= START OF LOAD BALANCING ============== 12280.8 LDB: Largest compute 5830 load 0.022575 is 18.9% of average load 0.119132 LDB: Average compute 0.001340 is 1.1% of average load 0.119132 LDB: TIME 12280.8 LOAD: AVG 0.119132 MAX 0.157117 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.664 MB LDB: TIME 12280.8 LOAD: AVG 0.119132 MAX 0.157117 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: TIME 12280.8 LOAD: AVG 0.119132 MAX 0.157117 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.867 MB LDB: ============== END OF LOAD BALANCING =============== 12280.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12280.8 PRESSURE: 4501000 -224.645 -76.3523 -81.9535 -76.3519 -197.622 -168.6 -81.9522 -168.6 -249.403 GPRESSURE: 4501000 -215.951 32.144 -121.513 -97.3701 -181.225 -104.314 -51.0586 -253.267 -169.468 PRESSAVG: 4501000 -3.89657 -19.5986 8.38408 -19.5986 -12.2956 28.7866 8.38408 28.7866 15.2822 GPRESSAVG: 4501000 -3.78454 -20.0663 8.4696 -19.6226 -12.6227 29.1851 8.65918 28.481 15.5603 TIMING: 4501000 CPU: 12279, 0.00275881/step Wall: 12279, 0.00275881/step, 0.382401 hours remaining, 209.714844 MB of memory in use. ENERGY: 4501000 597.8303 1778.4646 1754.1268 108.3649 -211759.7584 17851.1734 0.0000 0.0000 34842.7038 -154827.0946 302.1740 -189669.7983 -154738.9281 299.4514 -223.8900 -188.8813 562273.3198 -0.3033 -0.2823 PRESSURE: 4502000 81.6327 104.091 -1.72168 104.09 82.9135 -85.6525 -1.7211 -85.6523 1.45631 GPRESSURE: 4502000 142.598 87.3093 -59.1015 104.707 80.8832 -34.8662 1.93145 -121.73 45.2935 PRESSAVG: 4502000 40.2146 -19.5598 35.8548 -19.5598 -9.21599 -6.51276 35.8548 -6.5128 -34.701 GPRESSAVG: 4502000 40.0961 -19.7585 35.7227 -19.2833 -8.94493 -6.78033 35.4608 -6.41714 -34.7546 TIMING: 4502000 CPU: 12281.6, 0.00255682/step Wall: 12281.6, 0.00255682/step, 0.353694 hours remaining, 209.917969 MB of memory in use. ENERGY: 4502000 598.0748 1792.7882 1717.3215 107.4966 -212483.6017 18342.1533 0.0000 0.0000 34546.6981 -155379.0692 299.6069 -189925.7673 -155291.9010 299.7217 55.3342 89.5917 561007.9920 -1.2341 -1.2012 PRESSURE: 4503000 -21.2386 96.3868 -84.6688 96.3865 48.4333 -122.166 -84.6678 -122.165 -37.1462 GPRESSURE: 4503000 -82.6018 92.6369 -59.4438 99.2512 132.786 -128.503 -160.798 -72.7265 39.0853 PRESSAVG: 4503000 -2.23318 -23.6032 -41.057 -23.6032 8.19014 13.9939 -41.057 13.9939 -20.0464 GPRESSAVG: 4503000 -2.09112 -23.1479 -41.4183 -24.0487 7.84118 13.954 -40.7743 13.892 -19.8584 TIMING: 4503000 CPU: 12284.2, 0.00256212/step Wall: 12284.2, 0.00256212/step, 0.353715 hours remaining, 209.917969 MB of memory in use. ENERGY: 4503000 571.7919 1752.4047 1748.1280 104.5226 -212070.8497 18231.8106 0.0000 0.0000 34527.6970 -155134.4950 299.4421 -189662.1919 -155039.2968 299.3727 -3.3172 29.7565 563443.3213 -4.6965 -4.7028 PRESSURE: 4504000 65.7429 -99.6034 -61.172 -99.6036 -102.008 -13.1595 -61.1727 -13.1611 -206.511 GPRESSURE: 4504000 69.901 -153.286 -32.1599 -81.2931 -22.0292 45.9248 -59.9789 -80.8386 -200.652 PRESSAVG: 4504000 -25.5386 -17.3124 -0.465333 -17.3124 33.0455 15.7412 -0.465337 15.7412 6.83162 GPRESSAVG: 4504000 -25.4318 -17.2634 -0.343672 -17.2107 33.0565 16.0275 -0.379966 15.7372 6.62175 TIMING: 4504000 CPU: 12286.7, 0.00256306/step Wall: 12286.7, 0.00256306/step, 0.353133 hours remaining, 209.917969 MB of memory in use. ENERGY: 4504000 575.6019 1765.6823 1728.1451 103.2242 -212072.0962 18075.1474 0.0000 0.0000 34702.0797 -155122.2155 300.9544 -189824.2953 -155036.4375 300.0516 -80.9254 -50.9268 562791.7416 4.7795 4.7488 LDB: ============= START OF LOAD BALANCING ============== 12290.8 LDB: ============== END OF LOAD BALANCING =============== 12290.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12290.8 LDB: ============= START OF LOAD BALANCING ============== 12291 LDB: Largest compute 5830 load 0.021965 is 18.4% of average load 0.119108 LDB: Average compute 0.001342 is 1.1% of average load 0.119108 LDB: TIME 12291 LOAD: AVG 0.119108 MAX 0.158529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.844 MB LDB: TIME 12291 LOAD: AVG 0.119108 MAX 0.158529 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: TIME 12291 LOAD: AVG 0.119108 MAX 0.158529 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.047 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12291 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12291 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4505000 WRITING COORDINATES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4505000 -73.4523 174.233 126.074 174.232 246.395 23.6118 126.073 23.6108 238.213 GPRESSURE: 4505000 -38.8379 141.566 135.095 87.7401 291.182 8.60555 102.138 -13.6515 252.582 PRESSAVG: 4505000 -10.2419 -1.65245 -13.6863 -1.65248 -10.6437 -15.2388 -13.6863 -15.2388 13.6117 GPRESSAVG: 4505000 -10.1308 -2.02946 -13.3567 -1.26996 -11.0661 -15.289 -14.6048 -15.0549 13.7565 TIMING: 4505000 CPU: 12289.3, 0.00259266/step Wall: 12289.3, 0.00259266/step, 0.356491 hours remaining, 207.867188 MB of memory in use. ENERGY: 4505000 585.3768 1844.8853 1737.7368 102.6014 -212786.4589 18449.1982 0.0000 0.0000 34403.3211 -155663.3394 298.3634 -190066.6605 -155570.0513 299.2010 137.0521 168.3085 560388.1129 -2.4246 -2.4801 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4505000 WRITING VELOCITIES TO RESTART FILE AT STEP 4505000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4506000 -111.882 32.4472 199.79 32.4473 -287.018 -247.779 199.791 -247.777 -202.177 GPRESSURE: 4506000 17.3707 -15.1944 248.71 19.9039 -278.829 -182.143 162.097 -238.861 -239.556 PRESSAVG: 4506000 -0.764161 -60.8275 23.9903 -60.8276 26.1371 -26.8722 23.9903 -26.8722 -25.7533 GPRESSAVG: 4506000 -0.596097 -60.8937 23.9808 -61.1368 25.8878 -27.0774 24.147 -26.7416 -25.8322 TIMING: 4506000 CPU: 12291.9, 0.00256497/step Wall: 12291.9, 0.00256497/step, 0.351971 hours remaining, 207.867188 MB of memory in use. ENERGY: 4506000 628.1396 1808.3252 1713.2486 106.8581 -212216.5205 17964.2932 0.0000 0.0000 34220.5372 -155775.1186 296.7782 -189995.6558 -155684.0547 298.3184 -200.3590 -167.0048 562450.6362 -0.1268 -0.1802 PRESSURE: 4507000 -38.8909 -124.486 -27.3652 -124.486 58.9978 104.468 -27.3649 104.468 123.061 GPRESSURE: 4507000 -39.339 -179.837 -10.7551 -42.1556 153.911 142.427 -52.8867 -19.5025 129.561 PRESSAVG: 4507000 -0.89028 -18.0136 -5.75204 -18.0136 -1.24833 -31.1769 -5.75206 -31.177 3.25978 GPRESSAVG: 4507000 -0.892207 -17.9296 -6.2242 -18.2681 -1.19899 -31.3504 -5.4679 -30.987 3.23299 TIMING: 4507000 CPU: 12294.4, 0.00255905/step Wall: 12294.4, 0.00255905/step, 0.350448 hours remaining, 207.867188 MB of memory in use. ENERGY: 4507000 620.0760 1817.4811 1734.8203 105.1472 -212952.5637 18389.5003 0.0000 0.0000 34475.3018 -155810.2370 298.9877 -190285.5388 -155723.2978 297.9789 47.7228 81.3778 561060.4478 0.3737 0.3806 PRESSURE: 4508000 -87.3568 -163.491 -30.2916 -163.492 -23.1818 -0.566347 -30.2924 -0.56664 -67.1824 GPRESSURE: 4508000 -51.5866 -100.31 -59.5061 -213.854 -7.82218 40.3512 -85.1397 -12.9141 -6.80916 PRESSAVG: 4508000 4.0892 6.03083 -4.80406 6.03081 -12.8993 -0.828573 -4.80408 -0.828615 12.8599 GPRESSAVG: 4508000 4.24324 6.39284 -4.74887 5.98614 -13.1368 -0.718219 -5.11921 -0.836841 12.6312 TIMING: 4508000 CPU: 12297, 0.00255621/step Wall: 12297, 0.00255621/step, 0.349349 hours remaining, 207.867188 MB of memory in use. ENERGY: 4508000 602.4341 1811.0142 1744.1443 91.8719 -212474.3475 18156.6946 0.0000 0.0000 34711.7534 -155356.4349 301.0383 -190068.1884 -155263.3140 298.7873 -59.2403 -22.0727 561938.0887 1.3499 1.2459 LDB: ============= START OF LOAD BALANCING ============== 12301 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12301 LDB: =============== DONE WITH MIGRATION ================ 12301 LDB: ============= START OF LOAD BALANCING ============== 12301.3 LDB: Largest compute 5842 load 0.021097 is 17.7% of average load 0.119162 LDB: Average compute 0.001335 is 1.1% of average load 0.119162 LDB: TIME 12301.3 LOAD: AVG 0.119162 MAX 0.15982 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 12301.3 LOAD: AVG 0.119162 MAX 0.15982 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: TIME 12301.3 LOAD: AVG 0.119162 MAX 0.15982 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: ============== END OF LOAD BALANCING =============== 12301.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12301.3 PRESSURE: 4509000 -3.5544 -1.95549 -96.8978 -1.95576 96.1002 132.127 -96.8972 132.125 33.33 GPRESSURE: 4509000 38.7871 32.4074 -68.7106 -13.5672 131.116 182.722 -93.5708 135.951 62.8652 PRESSAVG: 4509000 3.70966 -14.173 4.1856 -14.1729 -22.0149 -3.26651 4.1856 -3.26648 16.2685 GPRESSAVG: 4509000 3.32668 -14.1956 4.47773 -14.2369 -21.9203 -3.16568 4.20467 -3.02201 16.2991 TIMING: 4509000 CPU: 12299.6, 0.00257079/step Wall: 12299.6, 0.00257079/step, 0.350627 hours remaining, 209.988281 MB of memory in use. ENERGY: 4509000 624.9250 1781.0781 1747.0569 93.9370 -212429.8594 18288.0414 0.0000 0.0000 34751.2332 -155143.5878 301.3807 -189894.8209 -155047.0750 299.9879 41.9586 77.5893 560963.0364 -0.6789 -0.7648 PRESSURE: 4510000 -147.154 -73.2301 77.245 -73.2299 -295.108 -50.7903 77.2456 -50.7905 43.5694 GPRESSURE: 4510000 -124.635 -49.7176 87.58 -128.904 -226.737 -113.772 81.9731 12.8473 52.3757 PRESSAVG: 4510000 3.90242 12.3339 7.0032 12.3339 -22.9459 32.7124 7.0032 32.7124 33.9869 GPRESSAVG: 4510000 3.68256 12.3004 7.0028 12.6817 -22.6622 32.4214 6.72581 32.5808 33.7987 TIMING: 4510000 CPU: 12302.1, 0.00256897/step Wall: 12302.1, 0.00256897/step, 0.349666 hours remaining, 209.988281 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4510000 610.8583 1748.1551 1715.1032 98.8281 -212264.8973 18163.3639 0.0000 0.0000 34624.1853 -155304.4034 300.2789 -189928.5887 -155204.9205 300.0511 -132.8975 -99.6655 562606.7045 4.9812 4.9397 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4510000 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: 4511000 58.8118 -87.1408 68.0969 -87.1409 -257.153 29.2146 68.0958 29.2153 -548.978 GPRESSURE: 4511000 87.6489 -97.2215 156.954 -48.3578 -209.45 47.6886 69.6685 45.9251 -515.631 PRESSAVG: 4511000 -0.393068 -7.96574 13.7132 -7.96573 -15.8499 14.4981 13.7132 14.4981 13.3956 GPRESSAVG: 4511000 -0.562258 -8.48902 13.811 -7.28229 -15.7125 14.5591 14.2275 14.6024 13.3461 TIMING: 4511000 CPU: 12304.7, 0.00257062/step Wall: 12304.7, 0.00257062/step, 0.349176 hours remaining, 210.113281 MB of memory in use. ENERGY: 4511000 627.2489 1759.8800 1707.6665 129.6168 -212320.4205 18189.8361 0.0000 0.0000 34614.8704 -155291.3017 300.1981 -189906.1721 -155198.2902 299.1257 -249.1064 -212.4772 563256.6708 -0.9491 -0.9762 PRESSURE: 4512000 -113.472 41.7955 210.633 41.7961 69.0183 0.743353 210.633 0.743552 -200.175 GPRESSURE: 4512000 -124.067 45.242 194.477 -0.296511 121.26 -2.80007 156.799 -111.767 -146.764 PRESSAVG: 4512000 -3.4716 16.3172 33.577 16.3172 11.9139 -1.10192 33.577 -1.1019 -0.226925 GPRESSAVG: 4512000 -3.377 16.65 33.218 15.6225 11.7939 -0.824304 33.8829 -1.38732 -0.248225 TIMING: 4512000 CPU: 12307.3, 0.0025646/step Wall: 12307.3, 0.0025646/step, 0.347645 hours remaining, 210.113281 MB of memory in use. ENERGY: 4512000 629.2758 1791.9705 1724.9668 109.7465 -211953.1282 18080.9280 0.0000 0.0000 34362.5293 -155253.7113 298.0097 -189616.2406 -155161.8456 299.5278 -81.5427 -49.8572 561589.7414 2.7385 2.7229 LDB: ============= START OF LOAD BALANCING ============== 12311.3 LDB: ============== END OF LOAD BALANCING =============== 12311.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12311.3 LDB: ============= START OF LOAD BALANCING ============== 12311.6 LDB: Largest compute 5830 load 0.021188 is 17.8% of average load 0.119057 LDB: Average compute 0.001328 is 1.1% of average load 0.119057 LDB: TIME 12311.6 LOAD: AVG 0.119057 MAX 0.160332 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.266 MB LDB: TIME 12311.6 LOAD: AVG 0.119057 MAX 0.160332 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: TIME 12311.6 LOAD: AVG 0.119057 MAX 0.160332 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.469 MB LDB: ============== END OF LOAD BALANCING =============== 12311.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12311.6 PRESSURE: 4513000 32.5561 -18.4236 86.0381 -18.4236 -13.4773 -100.84 86.0377 -100.841 -29.1336 GPRESSURE: 4513000 75.2552 -20.0783 68.6622 27.2648 40.2669 -114.595 91.6569 -108.484 -21.3906 PRESSAVG: 4513000 3.87838 25.8613 2.6 25.8613 -10.289 -11.138 2.59999 -11.138 3.33717 GPRESSAVG: 4513000 3.89234 25.7492 2.57395 25.4615 -10.3282 -11.2268 2.75685 -10.8676 3.5575 TIMING: 4513000 CPU: 12309.9, 0.00258108/step Wall: 12309.9, 0.00258108/step, 0.349163 hours remaining, 208.890625 MB of memory in use. ENERGY: 4513000 569.4067 1770.8472 1724.4652 90.9371 -212465.1781 18380.0284 0.0000 0.0000 34464.7741 -155464.7194 298.8964 -189929.4935 -155372.2281 299.3171 -3.3516 31.3772 561976.6868 -1.0245 -0.9594 PRESSURE: 4514000 112.418 -110.169 10.8408 -110.17 105.922 185.702 10.8405 185.704 -199.385 GPRESSURE: 4514000 135.031 -70.5967 36.6038 -123.402 189.273 239.211 -34.0464 155.545 -207.718 PRESSAVG: 4514000 -3.06124 -5.24739 -20.8129 -5.24733 31.2021 -13.5705 -20.8129 -13.5706 -10.629 GPRESSAVG: 4514000 -3.12754 -5.17276 -20.5616 -5.26833 31.2122 -13.4484 -21.0382 -13.4887 -10.8094 TIMING: 4514000 CPU: 12312.4, 0.00256616/step Wall: 12312.4, 0.00256616/step, 0.346432 hours remaining, 209.093750 MB of memory in use. ENERGY: 4514000 611.4838 1835.5887 1743.0291 103.0961 -212290.5000 18265.4443 0.0000 0.0000 34442.9821 -155288.8760 298.7074 -189731.8580 -155194.4228 298.7044 6.3183 38.8621 560867.6912 5.8373 5.7584 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4515000 WRITING COORDINATES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4515000 207.261 -197.181 68.6412 -197.18 -158.41 -169.696 68.641 -169.696 0.000330687 GPRESSURE: 4515000 241.426 -197.392 154.162 -215.566 -141.556 -179.07 -68.2278 -145.919 56.2112 PRESSAVG: 4515000 17.9752 -18.8665 -28.0196 -18.8665 -26.1561 -5.58796 -28.0196 -5.58794 0.159625 GPRESSAVG: 4515000 18.0718 -19.2822 -28.1481 -18.9411 -26.1652 -5.5345 -28.0851 -5.81511 0.181773 TIMING: 4515000 CPU: 12315.1, 0.00265327/step Wall: 12315.1, 0.00265327/step, 0.357454 hours remaining, 209.093750 MB of memory in use. ENERGY: 4515000 614.9941 1801.5118 1754.7530 100.0677 -212223.7350 18173.3899 0.0000 0.0000 34563.6816 -155215.3369 299.7542 -189779.0185 -155130.2961 299.5213 16.2838 52.0272 560474.6128 -2.6738 -2.6372 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4515000 WRITING VELOCITIES TO RESTART FILE AT STEP 4515000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4516000 -151.101 47.3651 12.236 47.3653 -171.695 -1.21687 12.2369 -1.21662 -249.776 GPRESSURE: 4516000 -124.689 63.8602 -30.7796 -26.5336 -188.167 20.1854 50.4308 -31.1628 -168.189 PRESSAVG: 4516000 -13.1138 -34.1584 -4.64532 -34.1585 -28.307 6.56644 -4.64534 6.5664 33.0762 GPRESSAVG: 4516000 -13.044 -34.4195 -5.2955 -33.6969 -28.4349 6.35016 -4.3052 6.82225 33.0657 TIMING: 4516000 CPU: 12317.6, 0.00256885/step Wall: 12317.6, 0.00256885/step, 0.345368 hours remaining, 209.093750 MB of memory in use. ENERGY: 4516000 603.5318 1730.2371 1738.7299 117.0431 -212095.1843 17939.3221 0.0000 0.0000 34588.2925 -155378.0278 299.9676 -189966.3203 -155283.9213 299.1401 -190.8572 -160.3484 561746.9740 -2.7815 -2.8044 LDB: ============= START OF LOAD BALANCING ============== 12321.7 LDB: ============== END OF LOAD BALANCING =============== 12321.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12321.7 LDB: ============= START OF LOAD BALANCING ============== 12321.9 LDB: Largest compute 5830 load 0.020939 is 17.6% of average load 0.119192 LDB: Average compute 0.001338 is 1.1% of average load 0.119192 LDB: TIME 12321.9 LOAD: AVG 0.119192 MAX 0.159534 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 12321.9 LOAD: AVG 0.119192 MAX 0.159534 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: TIME 12321.9 LOAD: AVG 0.119192 MAX 0.159534 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: ============== END OF LOAD BALANCING =============== 12321.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12321.9 PRESSURE: 4517000 41.133 64.4758 -49.8287 64.476 -48.6858 -74.0458 -49.8271 -74.045 0.18671 GPRESSURE: 4517000 86.6608 132.28 -186.541 87.1221 24.1853 -13.8402 -21.6013 -81.7465 -19.9353 PRESSAVG: 4517000 -23.6488 10.5018 28.946 10.5018 3.43769 -14.407 28.946 -14.407 10.2039 GPRESSAVG: 4517000 -24.075 10.7579 28.6745 10.2095 3.84394 -13.9882 28.7552 -14.9638 10.0056 TIMING: 4517000 CPU: 12320.2, 0.00257272/step Wall: 12320.2, 0.00257272/step, 0.345173 hours remaining, 209.976562 MB of memory in use. ENERGY: 4517000 610.4605 1820.5417 1730.7702 97.8337 -212121.3197 18189.0913 0.0000 0.0000 34593.5531 -155079.0693 300.0132 -189672.6224 -154990.9461 299.5047 -2.4554 30.3036 562935.4645 -3.3357 -3.4085 PRESSURE: 4518000 -18.2908 73.3928 -0.810113 73.3929 -48.478 -123.167 -0.810571 -123.168 65.1358 GPRESSURE: 4518000 -4.11022 106.244 66.363 55.8126 40.9277 -185.48 -8.7444 53.493 59.8888 PRESSAVG: 4518000 -34.3247 14.1644 7.30106 14.1645 6.5623 -16.1477 7.30109 -16.1477 28.1627 GPRESSAVG: 4518000 -33.7242 14.0705 7.41545 14.3511 6.48387 -16.2525 7.51731 -15.2908 27.7766 TIMING: 4518000 CPU: 12322.8, 0.00256594/step Wall: 12322.8, 0.00256594/step, 0.343551 hours remaining, 209.976562 MB of memory in use. ENERGY: 4518000 639.1634 1769.0325 1735.0044 105.8583 -212286.4608 18214.9080 0.0000 0.0000 34565.4215 -155257.0726 299.7693 -189822.4942 -155165.1091 299.7720 -0.5443 32.2354 560116.9918 0.1334 0.1788 PRESSURE: 4519000 -10.8487 136.323 65.2075 136.324 -116.11 -11.2949 65.2078 -11.2952 53.5628 GPRESSURE: 4519000 44.0586 171.239 67.5055 49.699 -107.649 -67.0258 59.9307 50.8579 89.0094 PRESSAVG: 4519000 7.99907 -12.0351 12.9827 -12.0351 -39.0221 -18.8238 12.9827 -18.8238 19.732 GPRESSAVG: 4519000 8.10858 -11.8234 13.3912 -12.3456 -39.136 -18.9108 12.4088 -19.2208 20.0721 TIMING: 4519000 CPU: 12325.3, 0.002565/step Wall: 12325.3, 0.002565/step, 0.342712 hours remaining, 209.976562 MB of memory in use. ENERGY: 4519000 599.9912 1771.5466 1744.8092 108.0332 -211961.0637 17839.4045 0.0000 0.0000 34479.4938 -155417.7853 299.0241 -189897.2791 -155329.2871 299.1583 -24.4654 8.4728 560442.9874 -3.7637 -3.6518 PRESSURE: 4520000 -325.027 16.36 147.752 16.3593 85.1136 0.89129 147.752 0.89333 -267.527 GPRESSURE: 4520000 -261.273 -56.3699 173.336 55.1893 72.8198 -11.4604 53.6228 121.563 -224.913 PRESSAVG: 4520000 -0.82983 2.8744 2.50784 2.87441 -23.5318 -5.98694 2.50779 -5.98695 25.8643 GPRESSAVG: 4520000 -1.10681 2.52643 2.10446 3.04863 -23.7633 -5.57021 2.85399 -6.35659 26.301 TIMING: 4520000 CPU: 12327.9, 0.00256361/step Wall: 12327.9, 0.00256361/step, 0.341815 hours remaining, 209.976562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4520000 608.3842 1768.4991 1707.3351 107.2696 -212193.7841 18032.1391 0.0000 0.0000 34539.5767 -155430.5803 299.5451 -189970.1570 -155329.8714 299.0877 -169.1469 -137.7888 563231.5716 0.5009 0.4770 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 ============== 12332.3 LDB: ============== END OF LOAD BALANCING =============== 12332.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12332.3 LDB: ============= START OF LOAD BALANCING ============== 12332.5 LDB: Largest compute 5830 load 0.021283 is 17.9% of average load 0.119086 LDB: Average compute 0.001338 is 1.1% of average load 0.119086 LDB: TIME 12332.5 LOAD: AVG 0.119086 MAX 0.160307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.207 MB LDB: TIME 12332.5 LOAD: AVG 0.119086 MAX 0.160307 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: TIME 12332.5 LOAD: AVG 0.119086 MAX 0.160307 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.211 MB LDB: ============== END OF LOAD BALANCING =============== 12332.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12332.5 PRESSURE: 4521000 -40.1798 -26.4015 131.943 -26.4018 31.5993 -120.556 131.944 -120.556 -195.25 GPRESSURE: 4521000 22.4279 8.57586 90.8009 -42.3593 19.383 -154.868 134.985 -55.2404 -155.764 PRESSAVG: 4521000 19.0959 -1.45138 6.06094 -1.45138 -7.93637 13.4761 6.06093 13.4761 -18.7677 GPRESSAVG: 4521000 18.9293 -1.20307 6.38421 -1.469 -7.70228 12.9535 6.06685 13.9909 -18.9235 TIMING: 4521000 CPU: 12330.8, 0.00291047/step Wall: 12330.8, 0.00291047/step, 0.387254 hours remaining, 208.378906 MB of memory in use. ENERGY: 4521000 636.5977 1825.0318 1725.4857 108.2948 -212105.6076 18101.3072 0.0000 0.0000 34364.8493 -155344.0411 298.0298 -189708.8905 -155254.4385 299.1273 -67.9434 -37.9843 561788.1619 -2.5361 -2.5655 PRESSURE: 4522000 112.37 -233.635 41.7791 -233.635 1.4371 75.0191 41.7793 75.0179 -128.676 GPRESSURE: 4522000 170.536 -237.533 84.1185 -304.387 2.38033 118.183 -5.23184 23.2786 -98.5432 PRESSAVG: 4522000 31.3237 -29.9849 13.0064 -29.985 -24.3505 -22.4064 13.0064 -22.4063 -16.7834 GPRESSAVG: 4522000 31.548 -30.2149 12.8269 -30.1839 -24.312 -21.927 12.9423 -22.8119 -16.9785 TIMING: 4522000 CPU: 12333.4, 0.00254925/step Wall: 12333.4, 0.00254925/step, 0.338484 hours remaining, 208.582031 MB of memory in use. ENERGY: 4522000 646.4257 1787.4756 1730.5408 103.0174 -212781.6199 18443.3732 0.0000 0.0000 34588.6175 -155482.1696 299.9704 -190070.7871 -155385.0011 299.0862 -4.9565 24.7910 561966.9125 -3.2701 -3.2475 PRESSURE: 4523000 -136.143 -90.4212 -95.2122 -90.4218 -224.594 137.092 -95.2123 137.093 -343.884 GPRESSURE: 4523000 -54.9371 -71.9195 -99.4945 -98.9963 -256.425 165.762 -36.2388 50.2555 -303.094 PRESSAVG: 4523000 -10.2067 10.4187 8.81943 10.4187 1.09527 -9.55827 8.81939 -9.55832 0.172898 GPRESSAVG: 4523000 -10.071 10.5846 8.83943 10.4629 1.05995 -10.2735 8.82527 -9.32444 -0.0758346 TIMING: 4523000 CPU: 12335.9, 0.00256208/step Wall: 12335.9, 0.00256208/step, 0.339476 hours remaining, 208.582031 MB of memory in use. ENERGY: 4523000 628.5092 1770.7561 1716.6155 90.9216 -212392.3274 18095.5104 0.0000 0.0000 34710.8858 -155379.1287 301.0308 -190090.0145 -155285.4042 299.3811 -234.8739 -204.8187 562812.4790 -2.9795 -3.0290 PRESSURE: 4524000 63.6609 143.339 46.8583 143.339 -217.255 -24.5871 46.8566 -24.5888 171.209 GPRESSURE: 4524000 85.4622 180.582 28.0739 180.021 -124.884 38.0312 63.5477 -4.13588 152.077 PRESSAVG: 4524000 -2.74478 -31.1801 19.2382 -31.1801 -17.189 15.2723 19.2382 15.2722 11.9445 GPRESSAVG: 4524000 -2.90073 -31.1569 19.7059 -31.3191 -17.0974 15.7158 18.7642 15.059 11.9479 TIMING: 4524000 CPU: 12338.5, 0.00256507/step Wall: 12338.5, 0.00256507/step, 0.33916 hours remaining, 208.582031 MB of memory in use. ENERGY: 4524000 594.1017 1777.9766 1731.8731 101.3980 -212083.8118 18329.8122 0.0000 0.0000 34416.3650 -155132.2851 298.4766 -189548.6501 -155037.8280 299.3390 5.8718 37.5515 561436.6599 -2.6631 -2.6834 LDB: ============= START OF LOAD BALANCING ============== 12342.5 LDB: ============== END OF LOAD BALANCING =============== 12342.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12342.5 LDB: ============= START OF LOAD BALANCING ============== 12342.8 LDB: Largest compute 5830 load 0.021762 is 18.3% of average load 0.119084 LDB: Average compute 0.001339 is 1.1% of average load 0.119084 LDB: TIME 12342.8 LOAD: AVG 0.119084 MAX 0.160849 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.434 MB LDB: TIME 12342.8 LOAD: AVG 0.119084 MAX 0.160849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: TIME 12342.8 LOAD: AVG 0.119084 MAX 0.160849 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.508 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12342.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12342.8 PRESSURE: 4525000 -182.578 124.183 94.3855 124.183 -46.13 9.62734 94.3862 9.62667 -0.321934 GPRESSURE: 4525000 -148.24 120.677 51.7932 111.511 47.7343 -53.6202 30.8505 -5.72534 -16.9832 PRESSAVG: 4525000 23.7243 -59.4106 -1.65971 -59.4106 -25.7268 -4.32663 -1.65971 -4.32659 3.35203 GPRESSAVG: 4525000 24.0938 -59.4505 -1.63396 -59.3929 -25.8918 -4.7733 -1.39267 -3.4508 3.3501 TIMING: 4525000 CPU: 12341.1, 0.00257385/step Wall: 12341.1, 0.00257385/step, 0.339606 hours remaining, 210.226562 MB of memory in use. ENERGY: 4525000 598.5251 1779.0232 1728.1542 97.5600 -212361.5382 18105.7177 0.0000 0.0000 34592.4642 -155460.0938 300.0038 -190052.5579 -155373.4658 299.4807 -76.3432 -39.1631 560870.0561 0.4498 0.5173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4525000 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: 4526000 212.988 -142.549 -56.3561 -142.548 17.6088 -47.9946 -56.3557 -47.9961 -1.23576 GPRESSURE: 4526000 247.936 -159.704 -31.7512 -112.388 30.3808 -15.5996 -52.7263 -70.9934 45.1449 PRESSAVG: 4526000 -10.0413 -6.4598 9.92081 -6.45986 -17.4011 -5.75805 9.92081 -5.75807 52.2462 GPRESSAVG: 4526000 -10.1196 -6.35879 9.081 -6.48641 -17.5597 -5.64651 10.2081 -6.32508 52.3905 TIMING: 4526000 CPU: 12343.7, 0.00257923/step Wall: 12343.7, 0.00257923/step, 0.339598 hours remaining, 210.421875 MB of memory in use. ENERGY: 4526000 625.9620 1845.7706 1731.9231 111.9133 -212379.6236 18335.1683 0.0000 0.0000 34569.6569 -155159.2294 299.8060 -189728.8863 -155058.1036 299.2573 76.4537 107.8205 560382.0088 8.2680 8.2371 PRESSURE: 4527000 -188.426 -39.7152 -1.46874 -39.7143 59.1559 3.77949 -1.46687 3.77934 126.42 GPRESSURE: 4527000 -202.995 9.03458 -24.1708 -67.4858 132.148 -93.6987 32.7076 53.2303 169.665 PRESSAVG: 4527000 12.147 -12.366 -6.65842 -12.366 -11.1095 -2.46098 -6.65841 -2.46103 6.89305 GPRESSAVG: 4527000 12.1319 -12.599 -6.77463 -11.891 -11.0662 -2.36817 -6.53056 -2.76955 6.81507 TIMING: 4527000 CPU: 12346.2, 0.00256131/step Wall: 12346.2, 0.00256131/step, 0.336527 hours remaining, 210.421875 MB of memory in use. ENERGY: 4527000 613.4277 1789.6176 1739.4159 91.6446 -212306.2404 18285.0244 0.0000 0.0000 34526.6119 -155260.4983 299.4327 -189787.1103 -155168.0019 299.8494 -0.9501 32.9394 560876.4157 2.6435 2.6269 PRESSURE: 4528000 -74.5898 70.1644 47.9114 70.1647 -14.6765 9.37996 47.9114 9.38021 13.7983 GPRESSURE: 4528000 -32.0994 100.835 15.2372 20.0275 1.63512 59.6572 24.0664 -51.0418 54.3699 PRESSAVG: 4528000 -23.1029 4.546 -26.721 4.54601 17.9457 2.68087 -26.721 2.68089 0.374715 GPRESSAVG: 4528000 -22.9372 4.69878 -26.5022 4.01027 17.9937 2.77059 -27.4986 2.84794 0.0708326 TIMING: 4528000 CPU: 12348.8, 0.00255921/step Wall: 12348.8, 0.00255921/step, 0.33554 hours remaining, 210.421875 MB of memory in use. ENERGY: 4528000 606.0126 1743.2985 1713.6766 104.7546 -212183.0000 18178.0017 0.0000 0.0000 34227.9571 -155609.2988 296.8426 -189837.2559 -155516.0835 299.4481 -25.1560 7.9685 562353.9089 -1.5942 -1.6242 LDB: ============= START OF LOAD BALANCING ============== 12352.8 LDB: ============== END OF LOAD BALANCING =============== 12352.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12352.8 LDB: ============= START OF LOAD BALANCING ============== 12353.1 LDB: Largest compute 5830 load 0.021057 is 17.7% of average load 0.119064 LDB: Average compute 0.001338 is 1.1% of average load 0.119064 LDB: TIME 12353.1 LOAD: AVG 0.119064 MAX 0.162311 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.234 MB LDB: TIME 12353.1 LOAD: AVG 0.119064 MAX 0.162311 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.438 MB LDB: TIME 12353.1 LOAD: AVG 0.119064 MAX 0.162311 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12353.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12353.1 PRESSURE: 4529000 -196.525 10.8737 2.67138 10.8735 58.7398 -1.06921 2.67034 -1.06824 -138.334 GPRESSURE: 4529000 -109.306 26.377 -98.3523 -61.4915 79.0991 -10.9945 76.7542 14.911 -146.926 PRESSAVG: 4529000 0.50897 15.3076 9.23104 15.3076 -15.0424 -9.54421 9.23101 -9.54421 4.65924 GPRESSAVG: 4529000 0.636762 15.2935 9.3151 15.5704 -15.2608 -9.97917 9.85299 -9.3038 4.60114 TIMING: 4529000 CPU: 12351.4, 0.00258027/step Wall: 12351.4, 0.00258027/step, 0.337585 hours remaining, 210.609375 MB of memory in use. ENERGY: 4529000 584.8987 1722.4452 1755.8645 108.7104 -212631.9842 18160.0107 0.0000 0.0000 34444.7454 -155855.3093 298.7227 -190300.0547 -155760.5884 298.0123 -92.0397 -59.0444 561518.5822 -3.2914 -3.3410 PRESSURE: 4530000 -55.1507 -61.8295 -8.67761 -61.8286 -271.437 -1.49002 -8.67756 -1.49021 -375.67 GPRESSURE: 4530000 15.5494 -43.3187 -27.8343 -62.8277 -274.43 36.96 -49.3436 -76.1211 -341.345 PRESSAVG: 4530000 -8.65212 14.8975 -23.2777 14.8975 20.7422 -17.1847 -23.2777 -17.1847 -14.6415 GPRESSAVG: 4530000 -8.52097 14.8424 -23.401 14.9725 20.4228 -16.9183 -23.4532 -17.0982 -14.6834 TIMING: 4530000 CPU: 12353.9, 0.00256677/step Wall: 12353.9, 0.00256677/step, 0.335106 hours remaining, 210.812500 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: 4530000 621.4569 1729.8908 1720.1709 112.2493 -212111.1183 17898.6143 0.0000 0.0000 34421.7762 -155606.9601 298.5235 -190028.7363 -155513.2880 298.5548 -234.0860 -200.0752 561278.1329 -0.8505 -0.9272 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4530000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4530000 WRITING COORDINATES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4530000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4531000 90.3896 -73.8907 -0.970563 -73.8912 14.5346 -186.614 -0.970558 -186.615 74.8655 GPRESSURE: 4531000 93.1659 -92.6586 9.62598 -59.6416 69.7528 -298.408 -26.7154 -69.9868 124.622 PRESSAVG: 4531000 51.8627 -17.2038 1.36545 -17.2039 1.35692 -4.54413 1.36545 -4.54412 -30.4116 GPRESSAVG: 4531000 51.7852 -17.6802 1.51493 -16.7616 1.6578 -4.44689 1.23051 -4.47393 -30.6592 TIMING: 4531000 CPU: 12356.6, 0.00263305/step Wall: 12356.6, 0.00263305/step, 0.343028 hours remaining, 210.937500 MB of memory in use. ENERGY: 4531000 603.6885 1777.2941 1741.2802 94.0676 -212724.1739 18454.6587 0.0000 0.0000 34619.6337 -155433.5510 300.2394 -190053.1847 -155340.7016 299.5036 59.9299 95.8470 561165.1978 7.6027 7.5946 PRESSURE: 4532000 43.4794 -29.1915 34.6785 -29.1915 -125.367 -32.3475 34.6783 -32.3489 50.5914 GPRESSURE: 4532000 56.0945 -0.916886 45.833 -18.8557 -74.5227 -30.079 -31.1721 -132.793 96.2879 PRESSAVG: 4532000 21.0668 25.8245 -11.7801 25.8245 6.05272 -57.1354 -11.7801 -57.1354 -23.9302 GPRESSAVG: 4532000 21.3364 26.2049 -12.0406 25.7242 5.86928 -56.9358 -11.8085 -57.5703 -23.8636 TIMING: 4532000 CPU: 12359.1, 0.00255932/step Wall: 12359.1, 0.00255932/step, 0.332711 hours remaining, 210.937500 MB of memory in use. ENERGY: 4532000 609.3068 1816.9305 1732.5064 89.2713 -212419.8820 18324.3693 0.0000 0.0000 34681.8552 -155165.6424 300.7790 -189847.4976 -155071.8750 299.6039 -10.4322 25.9533 561498.1438 1.0631 1.1140 LDB: ============= START OF LOAD BALANCING ============== 12363.1 LDB: ============== END OF LOAD BALANCING =============== 12363.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12363.1 LDB: ============= START OF LOAD BALANCING ============== 12363.4 LDB: Largest compute 5830 load 0.020795 is 17.5% of average load 0.119145 LDB: Average compute 0.001338 is 1.1% of average load 0.119145 LDB: TIME 12363.4 LOAD: AVG 0.119145 MAX 0.162858 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.992 MB LDB: TIME 12363.4 LOAD: AVG 0.119145 MAX 0.162858 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.992 MB LDB: TIME 12363.4 LOAD: AVG 0.119145 MAX 0.162858 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.992 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12363.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12363.4 PRESSURE: 4533000 -191.234 185.929 -3.45971 185.929 20.0747 42.0194 -3.45926 42.0201 -294.347 GPRESSURE: 4533000 -183.152 166.363 -53.4024 150.641 75.0412 84.8282 -31.243 -85.0363 -260.421 PRESSAVG: 4533000 -1.13033 12.5377 -1.40464 12.5377 14.9275 -7.48085 -1.40463 -7.48085 -6.59174 GPRESSAVG: 4533000 -1.34855 12.2793 -1.17055 12.553 14.9656 -7.56276 -1.49732 -7.55352 -6.62217 TIMING: 4533000 CPU: 12361.7, 0.00257969/step Wall: 12361.7, 0.00257969/step, 0.334643 hours remaining, 209.917969 MB of memory in use. ENERGY: 4533000 616.9303 1821.6239 1712.2929 106.9098 -211998.6311 17969.7138 0.0000 0.0000 34524.9100 -155246.2505 299.4179 -189771.1604 -155149.3926 299.5351 -155.1690 -122.8440 562058.5604 2.4018 2.3316 PRESSURE: 4534000 -112.17 41.1144 -84.1423 41.1155 -39.7966 83.5546 -84.1418 83.5554 -119.322 GPRESSURE: 4534000 -136.974 -14.1259 -83.7892 142.73 40.7009 48.6886 -44.1776 75.7074 -69.8916 PRESSAVG: 4534000 -17.2667 11.1061 15.7807 11.1062 36.451 -2.6479 15.7807 -2.64791 -10.1291 GPRESSAVG: 4534000 -17.0583 10.9221 16.0033 11.3662 36.3834 -3.10648 15.9561 -2.5049 -10.3951 TIMING: 4534000 CPU: 12364.3, 0.00257276/step Wall: 12364.3, 0.00257276/step, 0.333029 hours remaining, 210.121094 MB of memory in use. ENERGY: 4534000 628.8611 1763.5106 1728.5655 103.5670 -212174.2548 18122.1086 0.0000 0.0000 34321.6886 -155505.9535 297.6555 -189827.6421 -155408.8584 299.3741 -90.4296 -55.3883 559221.7509 3.0184 2.9767 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: 4535000 90.3221 -74.6714 -110.022 -74.6706 15.0995 -161.471 -110.023 -161.471 28.8771 GPRESSURE: 4535000 117.917 -142.398 -91.7437 -47.8027 67.5404 -160.122 -141.97 -145.951 55.6019 PRESSAVG: 4535000 -10.8211 23.566 17.0708 23.566 37.126 18.7758 17.0708 18.7758 -1.61317 GPRESSAVG: 4535000 -10.8323 24.1619 17.003 23.3006 37.06 18.9655 17.0776 18.6687 -1.70575 TIMING: 4535000 CPU: 12366.8, 0.00257703/step Wall: 12366.8, 0.00257703/step, 0.332867 hours remaining, 210.246094 MB of memory in use. ENERGY: 4535000 581.6978 1737.6525 1713.8548 94.8333 -212522.5887 18301.8378 0.0000 0.0000 34611.4685 -155481.2439 300.1686 -190092.7124 -155395.3071 298.7494 44.7662 80.3532 561117.2411 8.2306 8.1740 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4535000 PRESSURE: 4536000 -29.1513 -247.455 47.082 -247.454 -179.044 44.8253 47.0825 44.8267 23.9088 GPRESSURE: 4536000 32.0669 -150.623 64.4257 -234.683 -163.542 82.1762 108.049 17.343 61.0472 PRESSAVG: 4536000 -19.4728 23.4259 -7.75443 23.426 9.55946 -10.3748 -7.7544 -10.3748 9.92308 GPRESSAVG: 4536000 -19.3338 23.2633 -7.70017 23.4871 9.44409 -10.8105 -7.98308 -10.384 9.91323 TIMING: 4536000 CPU: 12369.4, 0.00256927/step Wall: 12369.4, 0.00256927/step, 0.33115 hours remaining, 210.246094 MB of memory in use. ENERGY: 4536000 624.5891 1704.0331 1705.0446 97.3823 -212606.3080 18480.9261 0.0000 0.0000 34523.7387 -155470.5942 299.4078 -189994.3329 -155374.6538 298.2718 -61.4287 -23.4760 561852.9715 0.0033 0.0079 LDB: ============= START OF LOAD BALANCING ============== 12373.4 LDB: ============== END OF LOAD BALANCING =============== 12373.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12373.4 LDB: ============= START OF LOAD BALANCING ============== 12373.7 LDB: Largest compute 5830 load 0.019865 is 16.7% of average load 0.119201 LDB: Average compute 0.001329 is 1.1% of average load 0.119201 LDB: TIME 12373.7 LOAD: AVG 0.119201 MAX 0.163758 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.047 MB LDB: TIME 12373.7 LOAD: AVG 0.119201 MAX 0.163758 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: TIME 12373.7 LOAD: AVG 0.119201 MAX 0.163758 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.051 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12373.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12373.7 PRESSURE: 4537000 -7.12622 13.3851 114.894 13.3856 87.7992 101.168 114.894 101.169 -43.2639 GPRESSURE: 4537000 63.6949 -1.12472 44.2821 2.9019 83.65 47.6397 114.432 212.625 -20.8748 PRESSAVG: 4537000 20.7517 -17.7326 -17.4184 -17.7326 -7.31123 7.00021 -17.4184 7.00024 -17.0906 GPRESSAVG: 4537000 20.5755 -17.6906 -17.6468 -18.1449 -7.10681 7.12443 -16.9422 7.17081 -16.8753 TIMING: 4537000 CPU: 12372, 0.00257989/step Wall: 12372, 0.00257989/step, 0.331802 hours remaining, 209.589844 MB of memory in use. ENERGY: 4537000 609.5667 1827.5091 1697.7833 92.2974 -212544.7291 18258.6781 0.0000 0.0000 34340.6885 -155718.2060 297.8203 -190058.8945 -155627.9495 298.2790 12.4697 42.1567 559981.6723 -1.2167 -1.1355 PRESSURE: 4538000 -6.21407 -16.8594 -155.891 -16.8594 87.9295 125.451 -155.89 125.451 283.722 GPRESSURE: 4538000 57.1853 10.6953 -37.9067 -23.5111 136.303 183.302 -192.041 145.466 282.113 PRESSAVG: 4538000 -23.8438 23.3396 4.01152 23.3396 -14.3758 19.622 4.01155 19.622 37.8756 GPRESSAVG: 4538000 -23.8261 23.2902 4.0378 23.678 -14.6087 19.8161 3.71126 19.4542 37.8954 TIMING: 4538000 CPU: 12374.5, 0.00255969/step Wall: 12374.5, 0.00255968/step, 0.328493 hours remaining, 209.589844 MB of memory in use. ENERGY: 4538000 626.0174 1770.7588 1716.6197 108.0615 -212927.3347 18565.5368 0.0000 0.0000 34277.8583 -155862.4822 297.2754 -190140.3405 -155771.2058 298.0515 121.8126 158.5338 561602.5305 -0.1147 -0.1798 PRESSURE: 4539000 -74.2322 19.2758 -18.1645 19.2751 -128.312 -48.6089 -18.1646 -48.6088 96.6662 GPRESSURE: 4539000 -87.6192 33.5217 8.97569 81.2602 -68.4303 -2.37859 -64.5931 -84.1864 154.621 PRESSAVG: 4539000 -56.7024 0.649231 21.4109 0.649279 -23.8172 -12.4274 21.4108 -12.4274 68.8764 GPRESSAVG: 4539000 -57.1308 0.715461 21.515 0.941644 -23.7258 -12.6528 21.6317 -12.4074 68.7792 TIMING: 4539000 CPU: 12377.1, 0.00256258/step Wall: 12377.1, 0.00256258/step, 0.328153 hours remaining, 209.589844 MB of memory in use. ENERGY: 4539000 599.5726 1793.1237 1732.2207 92.4241 -212537.2093 18271.3751 0.0000 0.0000 34407.7659 -155640.7273 298.4020 -190048.4932 -155550.2929 298.0621 -35.2928 -0.4762 562344.2528 -3.8811 -4.0258 PRESSURE: 4540000 200.265 -156.786 90.1572 -156.786 -118.207 -61.9795 90.1574 -61.9775 5.03541 GPRESSURE: 4540000 222.698 -77.6459 104.33 -190.269 -71.9916 -133.777 76.1642 -68.1917 32.0135 PRESSAVG: 4540000 6.75085 -0.351051 14.2772 -0.351047 13.2534 3.44639 14.2773 3.44643 1.46991 GPRESSAVG: 4540000 6.72823 0.0443768 14.5157 -0.338763 13.203 3.305 14.1311 3.34917 1.73372 TIMING: 4540000 CPU: 12379.7, 0.00256072/step Wall: 12379.7, 0.00256072/step, 0.327204 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: 4540000 583.9156 1806.3725 1728.2869 105.5970 -212350.8841 18205.5602 0.0000 0.0000 34453.7688 -155467.3830 298.8010 -189921.1518 -155377.7622 298.5260 29.0312 60.9066 561271.6467 7.1580 7.2216 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 ============== 12383.7 LDB: ============== END OF LOAD BALANCING =============== 12383.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12383.7 LDB: ============= START OF LOAD BALANCING ============== 12384 LDB: Largest compute 5830 load 0.020865 is 17.5% of average load 0.119132 LDB: Average compute 0.001331 is 1.1% of average load 0.119132 LDB: TIME 12384 LOAD: AVG 0.119132 MAX 0.162058 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.828 MB LDB: TIME 12384 LOAD: AVG 0.119132 MAX 0.162058 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: TIME 12384 LOAD: AVG 0.119132 MAX 0.162058 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12384 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12384 PRESSURE: 4541000 -76.8472 -113.764 19.3925 -113.765 -65.2908 -101.577 19.3928 -101.576 48.0901 GPRESSURE: 4541000 -60.8225 -77.4319 106.575 -95.352 7.17475 -80.9381 -82.7221 -91.8864 41.1193 PRESSAVG: 4541000 -38.8941 3.10239 15.5444 3.10239 21.6613 -9.74709 15.5444 -9.74707 19.1662 GPRESSAVG: 4541000 -38.9277 3.14517 15.8673 3.19377 21.8425 -9.09816 15.4856 -9.63277 19.2169 TIMING: 4541000 CPU: 12382.3, 0.00260001/step Wall: 12382.3, 0.00260001/step, 0.331501 hours remaining, 209.136719 MB of memory in use. ENERGY: 4541000 567.5830 1722.1619 1711.8147 108.1934 -212262.5098 18291.8566 0.0000 0.0000 34457.9032 -155402.9970 298.8368 -189860.9002 -155309.6793 298.6949 -31.3493 -4.1762 563407.1488 0.6445 0.7105 PRESSURE: 4542000 -49.633 -18.1773 -70.629 -18.1785 -56.573 -203.781 -70.6293 -203.782 -117.837 GPRESSURE: 4542000 0.0675214 52.3296 -58.2528 -134.557 0.586257 -282.277 -21.2208 -181.642 -123.039 PRESSAVG: 4542000 -9.27053 -0.834207 -7.29242 -0.834293 1.73126 -9.63734 -7.29244 -9.63735 1.41424 GPRESSAVG: 4542000 -9.02864 -0.827757 -7.33316 -1.23498 1.5761 -9.476 -7.23938 -9.62923 1.08551 TIMING: 4542000 CPU: 12384.8, 0.00256826/step Wall: 12384.8, 0.00256826/step, 0.326739 hours remaining, 209.136719 MB of memory in use. ENERGY: 4542000 632.2711 1714.1323 1762.6104 92.0511 -211891.4536 18166.5684 0.0000 0.0000 34384.4392 -155139.3810 298.1997 -189523.8203 -155046.0594 299.6102 -74.6810 -40.7949 562309.3391 -2.0417 -2.1223 PRESSURE: 4543000 -100.949 39.714 8.8052 39.714 -90.4173 -77.0055 8.80374 -77.0077 171.298 GPRESSURE: 4543000 -84.1528 7.22024 -24.594 42.9197 -10.034 -7.5892 2.67349 -62.2306 154.791 PRESSAVG: 4543000 32.9708 10.1844 4.88551 10.1844 -19.8242 -16.3455 4.88549 -16.3455 -29.2817 GPRESSAVG: 4543000 32.5936 9.94977 4.71756 10.3914 -19.602 -16.3507 4.63565 -16.5218 -29.0371 TIMING: 4543000 CPU: 12387.4, 0.00256836/step Wall: 12387.4, 0.00256836/step, 0.326039 hours remaining, 209.136719 MB of memory in use. ENERGY: 4543000 594.7842 1725.9629 1698.9325 92.6201 -212283.2103 18279.0592 0.0000 0.0000 34443.1941 -155448.6574 298.7092 -189891.8514 -155357.1597 299.3797 -6.6895 20.2015 560700.4688 -5.3784 -5.3485 PRESSURE: 4544000 89.7926 -159.232 -35.6566 -159.233 -216.578 -57.591 -35.6577 -57.5915 55.2034 GPRESSURE: 4544000 128.442 -129.123 -20.1752 -198.711 -153.601 -94.0991 -57.3913 -126.606 59.5054 PRESSAVG: 4544000 1.04837 -0.597713 11.8568 -0.597759 -17.186 22.4569 11.8567 22.4569 10.5819 GPRESSAVG: 4544000 1.3428 -0.41253 12.1884 -0.542249 -17.1868 22.0512 11.84 22.4803 10.5125 TIMING: 4544000 CPU: 12390, 0.00256133/step Wall: 12390, 0.00256133/step, 0.324435 hours remaining, 209.136719 MB of memory in use. ENERGY: 4544000 580.6621 1852.6486 1726.6660 90.4884 -212216.1760 18204.0961 0.0000 0.0000 34440.4239 -155321.1909 298.6852 -189761.6148 -155228.3518 299.0050 -23.8606 11.4485 562319.0345 -1.8519 -1.7772 LDB: ============= START OF LOAD BALANCING ============== 12394 LDB: ============== END OF LOAD BALANCING =============== 12394 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12394 LDB: ============= START OF LOAD BALANCING ============== 12394.3 LDB: Largest compute 5830 load 0.020530 is 17.2% of average load 0.119088 LDB: Average compute 0.001336 is 1.1% of average load 0.119088 LDB: TIME 12394.3 LOAD: AVG 0.119088 MAX 0.165529 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.551 MB LDB: TIME 12394.3 LOAD: AVG 0.119088 MAX 0.165529 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: TIME 12394.3 LOAD: AVG 0.119088 MAX 0.165529 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.73 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12394.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12394.3 PRESSURE: 4545000 -111.609 14.6477 -165.601 14.6481 168.232 128.977 -165.599 128.977 13.3726 GPRESSURE: 4545000 -98.133 42.5587 -124.614 -14.6069 212.269 92.7001 -210.949 128.871 56.9712 PRESSAVG: 4545000 -14.881 -6.3411 15.7791 -6.34113 -14.9056 25.9832 15.7791 25.9832 17.9091 GPRESSAVG: 4545000 -14.851 -6.73099 15.3137 -6.00242 -14.9097 26.5291 16.0283 25.4445 17.8339 TIMING: 4545000 CPU: 12392.6, 0.00257922/step Wall: 12392.6, 0.00257922/step, 0.325985 hours remaining, 209.464844 MB of memory in use. ENERGY: 4545000 573.1666 1777.4281 1738.5159 107.7813 -212137.8332 18094.6218 0.0000 0.0000 34470.3325 -155375.9869 298.9446 -189846.3194 -155280.2299 299.0974 23.3316 57.0356 559823.2620 -3.9592 -3.9756 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 -185.31 83.7703 181.961 83.7695 -314.914 -17.578 181.961 -17.5784 -269.616 GPRESSURE: 4546000 -152.486 100.366 140.529 5.61213 -264.993 78.2734 311.115 -49.6564 -242.357 PRESSAVG: 4546000 24.779 -30.1895 7.15804 -30.1896 -33.469 1.23194 7.15805 1.23192 2.52814 GPRESSAVG: 4546000 24.7778 -29.9469 7.12366 -30.5918 -33.4252 0.884664 7.37672 1.52979 2.41553 TIMING: 4546000 CPU: 12416, 0.0234421/step Wall: 12416, 0.0234421/step, 2.95631 hours remaining, 209.792969 MB of memory in use. ENERGY: 4546000 614.4518 1780.7256 1722.9655 94.2655 -211450.8323 17716.2942 0.0000 0.0000 34418.0542 -155104.0756 298.4912 -189522.1297 -155013.7474 299.4371 -256.6135 -219.9455 562061.3631 -2.0540 -2.0773 PRESSURE: 4547000 -210.852 -48.342 -79.2219 -48.3414 69.018 117.153 -79.2226 117.153 -18.4539 GPRESSURE: 4547000 -199.718 30.3079 -115.935 -154.453 108.435 224.838 -39.1667 60.0929 36.6944 PRESSAVG: 4547000 6.70356 2.75284 -10.37 2.75283 0.215171 -9.81015 -10.37 -9.81016 -4.0456 GPRESSAVG: 4547000 6.5687 2.51841 -10.5747 3.10795 0.173473 -9.66866 -10.3858 -10.309 -3.85645 TIMING: 4547000 CPU: 12418.5, 0.00255448/step Wall: 12418.5, 0.00255448/step, 0.321438 hours remaining, 209.792969 MB of memory in use. ENERGY: 4547000 621.9272 1782.0467 1719.9223 115.0577 -212353.9176 18139.1168 0.0000 0.0000 34632.1803 -155343.6667 300.3482 -189975.8469 -155250.6776 299.3735 -53.4292 -18.1963 561741.6206 0.9577 0.9619 PRESSURE: 4548000 193.149 59.7793 147.718 59.7793 275.97 -0.0731496 147.718 -0.0741662 33.5929 GPRESSURE: 4548000 204.967 52.1587 158.821 53.6311 308.049 -53.5683 55.5451 46.7816 78.221 PRESSAVG: 4548000 35.487 2.59763 31.3774 2.59766 -23.1693 2.71704 31.3774 2.71699 -13.0748 GPRESSAVG: 4548000 35.5252 2.58497 31.8659 2.76541 -23.2518 2.74978 31.0591 3.15147 -12.9354 TIMING: 4548000 CPU: 12421.1, 0.00256836/step Wall: 12421.1, 0.00256836/step, 0.322471 hours remaining, 209.792969 MB of memory in use. ENERGY: 4548000 597.3568 1758.4562 1735.5707 92.4919 -212721.4219 18677.6022 0.0000 0.0000 34416.5809 -155443.3633 298.4784 -189859.9442 -155353.0543 299.1636 167.5706 197.0790 561751.3960 -0.2524 -0.2207 LDB: ============= START OF LOAD BALANCING ============== 12425.1 LDB: ============== END OF LOAD BALANCING =============== 12425.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12425.1 LDB: ============= START OF LOAD BALANCING ============== 12425.4 LDB: Largest compute 5830 load 0.022524 is 18.9% of average load 0.119068 LDB: Average compute 0.001344 is 1.1% of average load 0.119068 LDB: TIME 12425.4 LOAD: AVG 0.119068 MAX 0.163165 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.203 MB LDB: TIME 12425.4 LOAD: AVG 0.119068 MAX 0.163165 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: TIME 12425.4 LOAD: AVG 0.119068 MAX 0.163165 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.203 MB LDB: ============== END OF LOAD BALANCING =============== 12425.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12425.4 PRESSURE: 4549000 66.1657 117.288 -122.919 117.288 -8.35448 108.842 -122.918 108.842 -1.99988 GPRESSURE: 4549000 53.3573 137.736 -84.3124 85.321 76.7572 129.438 -112.202 164.021 24.9679 PRESSAVG: 4549000 29.1316 -0.62407 10.7625 -0.624101 -49.8214 -19.3073 10.7625 -19.3073 34.0506 GPRESSAVG: 4549000 29.3119 -0.668456 10.9491 -0.741841 -49.8518 -19.4983 10.4447 -19.3325 33.7945 TIMING: 4549000 CPU: 12423.7, 0.00257111/step Wall: 12423.7, 0.00257111/step, 0.322103 hours remaining, 208.503906 MB of memory in use. ENERGY: 4549000 592.6124 1723.1386 1736.6210 104.5626 -212669.5023 18406.6618 0.0000 0.0000 34494.2810 -155611.6250 299.1523 -190105.9060 -155516.3571 298.3448 18.6038 51.6942 562147.6780 4.4536 4.4182 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: 4550000 -94.8818 198.686 -87.6518 198.686 -215.401 12.7414 -87.6516 12.7414 -70.2227 GPRESSURE: 4550000 -58.0938 190.7 -75.5492 229.539 -207.286 75.3772 -68.6539 -21.84 -10.2764 PRESSAVG: 4550000 2.75159 -24.8216 3.81249 -24.8215 -33.6582 -1.04077 3.81246 -1.04077 25.3161 GPRESSAVG: 4550000 2.93503 -24.8153 3.32776 -25.0814 -33.8129 -0.798431 4.33541 -0.854043 25.4609 TIMING: 4550000 CPU: 12426.3, 0.00258163/step Wall: 12426.3, 0.00258163/step, 0.322704 hours remaining, 208.503906 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: 4550000 583.0233 1827.2139 1722.8588 104.9753 -212456.2522 18168.4038 0.0000 0.0000 34103.2437 -155946.5335 295.7610 -190049.7772 -155849.9480 298.2538 -126.8353 -91.8853 561896.0464 -1.8635 -1.8057 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4550000 PRESSURE: 4551000 85.4693 11.3779 9.07373 11.377 -431.449 51.0851 9.07382 51.0843 -10.0891 GPRESSURE: 4551000 108.982 -56.2938 12.0836 27.1748 -370.818 -0.566901 14.615 25.0768 7.16732 PRESSAVG: 4551000 12.116 -22.5915 0.712563 -22.5915 -5.49386 -0.908279 0.712543 -0.908302 0.936123 GPRESSAVG: 4551000 12.1319 -22.4534 0.846543 -22.5679 -5.17493 -1.02856 0.787908 -0.923775 0.863661 TIMING: 4551000 CPU: 12428.8, 0.0025674/step Wall: 12428.8, 0.0025674/step, 0.320212 hours remaining, 208.503906 MB of memory in use. ENERGY: 4551000 573.6655 1731.8475 1729.5005 102.5648 -212407.4066 17918.1663 0.0000 0.0000 34251.6708 -156099.9912 297.0483 -190351.6620 -156015.2937 297.3343 -118.6897 -84.8897 560755.5038 2.5194 2.6069 PRESSURE: 4552000 -78.2366 -15.0088 -124.51 -15.0087 -292.882 37.1398 -124.511 37.1382 -31.9519 GPRESSURE: 4552000 -111.21 -53.3143 -138.369 54.0587 -197.608 11.8378 -101.404 -60.0083 4.47027 PRESSAVG: 4552000 13.6148 -12.3891 6.86842 -12.3891 -57.3897 -12.6092 6.86844 -12.6092 32.038 GPRESSAVG: 4552000 13.4389 -12.6248 6.62427 -12.2558 -57.5685 -12.6483 7.33622 -12.8056 32.0929 TIMING: 4552000 CPU: 12431.4, 0.00255307/step Wall: 12431.4, 0.00255307/step, 0.317716 hours remaining, 208.503906 MB of memory in use. ENERGY: 4552000 619.5496 1719.9943 1705.8697 89.0127 -212356.4917 18154.3678 0.0000 0.0000 34293.8296 -155773.8680 297.4139 -190067.6976 -155679.9488 298.0763 -134.3569 -101.4492 561038.5539 -3.9123 -4.0123 LDB: ============= START OF LOAD BALANCING ============== 12435.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12435.4 LDB: =============== DONE WITH MIGRATION ================ 12435.4 LDB: ============= START OF LOAD BALANCING ============== 12435.7 LDB: Largest compute 5830 load 0.021876 is 18.4% of average load 0.119104 LDB: Average compute 0.001339 is 1.1% of average load 0.119104 LDB: TIME 12435.7 LOAD: AVG 0.119104 MAX 0.16491 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.488 MB LDB: TIME 12435.7 LOAD: AVG 0.119104 MAX 0.16491 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: TIME 12435.7 LOAD: AVG 0.119104 MAX 0.16491 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.688 MB LDB: ============== END OF LOAD BALANCING =============== 12435.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12435.7 PRESSURE: 4553000 -119.94 -101.424 -81.5796 -101.424 -270.836 79.2378 -81.579 79.2388 -122.671 GPRESSURE: 4553000 -64.5527 -25.2905 -113.405 -96.0574 -262.077 58.9097 -26.9337 31.8885 -81.2893 PRESSAVG: 4553000 -17.6573 -22.0427 -20.1188 -22.0426 -17.2716 -5.564 -20.1188 -5.564 14.7473 GPRESSAVG: 4553000 -17.8665 -21.4278 -19.8213 -22.498 -16.7707 -5.136 -20.636 -5.98323 14.6371 TIMING: 4553000 CPU: 12434, 0.00257305/step Wall: 12434, 0.00257305/step, 0.319487 hours remaining, 208.437500 MB of memory in use. ENERGY: 4553000 599.0598 1757.1022 1750.6952 105.3125 -212319.7809 18117.3390 0.0000 0.0000 34424.4353 -155565.8369 298.5466 -189990.2722 -155471.7864 298.6371 -171.1488 -135.9730 561403.8898 -6.7272 -6.6667 PRESSURE: 4554000 175.967 -158.83 46.3797 -158.831 -94.5341 10.9141 46.3794 10.9134 -39 GPRESSURE: 4554000 210.35 -115.936 61.0679 -199.824 -106.415 -4.42335 61.9983 18.6614 44.269 PRESSAVG: 4554000 22.1082 -10.8151 18.2785 -10.8151 -17.9568 -13.8184 18.2786 -13.8184 -6.85174 GPRESSAVG: 4554000 22.0966 -10.5675 18.2787 -10.1813 -18.2887 -13.8976 18.7564 -13.5243 -6.65101 TIMING: 4554000 CPU: 12436.5, 0.00256559/step Wall: 12436.5, 0.00256559/step, 0.317848 hours remaining, 208.636719 MB of memory in use. ENERGY: 4554000 611.6736 1800.9375 1687.6802 106.8771 -212239.2650 18160.1936 0.0000 0.0000 34439.3837 -155432.5193 298.6762 -189871.9030 -155340.6854 298.6335 14.1443 49.4016 561974.1653 -0.9001 -0.9477 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 214.76 69.2321 -53.0433 69.2319 277.458 -147.959 -53.0422 -147.958 260.167 GPRESSURE: 4555000 287.031 92.9843 -116.001 63.3046 238.417 -114.301 6.27757 -121.305 312.62 PRESSAVG: 4555000 24.2791 25.0927 -20.1128 25.0927 -19.4544 -6.24461 -20.1128 -6.2446 -0.188078 GPRESSAVG: 4555000 24.1989 25.0194 -20.2371 25.1188 -19.3304 -6.29286 -20.2835 -6.33078 -0.163315 TIMING: 4555000 CPU: 12439.3, 0.00272784/step Wall: 12439.3, 0.00272784/step, 0.337191 hours remaining, 208.636719 MB of memory in use. ENERGY: 4555000 596.2287 1849.1064 1744.2913 107.3239 -212699.3031 18526.2275 0.0000 0.0000 34388.0313 -155488.0940 298.2308 -189876.1253 -155397.1497 298.9813 250.7949 279.3559 559537.0856 1.5455 1.5684 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4555000 PRESSURE: 4556000 22.8908 -79.4299 -123.858 -79.4292 -22.5536 -66.6163 -123.857 -66.6174 199.454 GPRESSURE: 4556000 117.379 -122.416 -126.609 -41.3404 -20.9585 -55.0904 -46.9434 -72.7961 202.225 PRESSAVG: 4556000 16.1313 19.7849 -27.7509 19.785 -13.8495 -1.45826 -27.7509 -1.45827 1.71828 GPRESSAVG: 4556000 16.0633 19.3797 -27.4879 20.0619 -13.7622 -1.96051 -27.6776 -1.31505 1.78381 TIMING: 4556000 CPU: 12441.8, 0.00257755/step Wall: 12441.8, 0.00257755/step, 0.317897 hours remaining, 208.636719 MB of memory in use. ENERGY: 4556000 594.3166 1816.2743 1702.7385 86.7180 -212520.9678 18340.0645 0.0000 0.0000 34548.2861 -155432.5699 299.6207 -189980.8560 -155346.7375 298.8054 66.5972 99.5484 559796.6181 1.3333 1.3616 LDB: ============= START OF LOAD BALANCING ============== 12445.9 LDB: ============== END OF LOAD BALANCING =============== 12445.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12445.9 LDB: ============= START OF LOAD BALANCING ============== 12446.1 LDB: Largest compute 5830 load 0.022437 is 18.8% of average load 0.119121 LDB: Average compute 0.001341 is 1.1% of average load 0.119121 LDB: TIME 12446.1 LOAD: AVG 0.119121 MAX 0.165707 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 12446.1 LOAD: AVG 0.119121 MAX 0.165707 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: TIME 12446.1 LOAD: AVG 0.119121 MAX 0.165707 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: ============== END OF LOAD BALANCING =============== 12446.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12446.1 PRESSURE: 4557000 -129.186 38.019 158.245 38.0196 95.2162 92.3975 158.245 92.3975 179.493 GPRESSURE: 4557000 -105.02 -39.9246 152.409 50.486 111.562 102.575 129.014 84.1465 223.228 PRESSAVG: 4557000 26.0422 -0.0423615 -13.613 -0.0423711 -46.6858 9.76879 -13.6131 9.76887 3.96122 GPRESSAVG: 4557000 26.1531 0.302614 -13.8251 0.072719 -46.604 9.92675 -13.9048 9.89419 3.98573 TIMING: 4557000 CPU: 12444.4, 0.00258493/step Wall: 12444.4, 0.00258493/step, 0.31809 hours remaining, 209.148438 MB of memory in use. ENERGY: 4557000 616.6353 1792.5144 1742.1701 107.1692 -212830.9569 18581.3999 0.0000 0.0000 34193.1065 -155797.9615 296.5404 -189991.0679 -155714.2941 298.5234 48.5077 76.5901 562160.3484 -5.5608 -5.4884 PRESSURE: 4558000 -217.852 48.1264 -89.2622 48.127 -53.3978 -165.651 -89.2635 -165.651 -102.052 GPRESSURE: 4558000 -196.96 -8.32941 -144.955 21.1899 18.2731 -106.76 -80.4836 -172.96 -88.857 PRESSAVG: 4558000 -14.1562 7.04869 19.7914 7.04871 12.712 16.3474 19.7914 16.3474 -1.53417 GPRESSAVG: 4558000 -14.0298 6.46956 19.6077 7.18656 12.5795 16.5135 19.9626 16.6914 -1.3244 TIMING: 4558000 CPU: 12447, 0.002576/step Wall: 12447, 0.002576/step, 0.316276 hours remaining, 209.148438 MB of memory in use. ENERGY: 4558000 580.9366 1789.5857 1734.4548 96.9792 -212268.3430 18130.7209 0.0000 0.0000 34396.8406 -155538.8252 298.3072 -189935.6658 -155447.6558 298.1546 -124.4341 -89.1813 563283.6669 -0.9928 -0.9249 PRESSURE: 4559000 -254.6 -34.4596 -155.123 -34.4602 77.7132 20.3706 -155.124 20.3689 -127.392 GPRESSURE: 4559000 -217.95 -31.0937 -184.192 -96.22 74.985 6.09082 -131.64 68.5171 -60.0397 PRESSAVG: 4559000 -15.0587 -0.535339 -5.81375 -0.535354 21.9183 -5.73436 -5.81374 -5.73436 -6.44639 GPRESSAVG: 4559000 -15.2492 -0.33331 -5.44288 -0.38324 21.9161 -5.5697 -5.94405 -5.872 -6.41826 TIMING: 4559000 CPU: 12449.6, 0.00257087/step Wall: 12449.6, 0.00257087/step, 0.314932 hours remaining, 209.148438 MB of memory in use. ENERGY: 4559000 591.5817 1774.8311 1701.8980 114.7939 -212031.2481 18006.0542 0.0000 0.0000 34387.6194 -155454.4699 298.2273 -189842.0892 -155359.9367 298.6129 -101.4264 -67.6681 562878.0983 0.1377 0.0829 PRESSURE: 4560000 -4.05859 57.7192 95.4533 57.7204 5.89273 -32.5314 95.4524 -32.5326 77.64 GPRESSURE: 4560000 12.0385 75.2645 93.5449 53.16 64.8511 69.7502 128.055 -75.5401 94.9646 PRESSAVG: 4560000 30.3527 18.2422 -7.69645 18.2422 3.23345 -1.1544 -7.69646 -1.15441 -29.2955 GPRESSAVG: 4560000 30.1992 18.3802 -8.0312 17.8902 3.60476 -1.20759 -7.52754 -1.11277 -29.6376 TIMING: 4560000 CPU: 12452.1, 0.0025703/step Wall: 12452.1, 0.0025703/step, 0.314148 hours remaining, 209.148438 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: 4560000 603.7782 1770.5743 1739.0700 89.5781 -212520.9708 18415.5743 0.0000 0.0000 34423.7853 -155478.6104 298.5409 -189902.3958 -155388.4452 298.4630 26.4914 57.2847 563009.2875 1.4302 1.3888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4560000 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 LDB: ============= START OF LOAD BALANCING ============== 12456.2 LDB: ============== END OF LOAD BALANCING =============== 12456.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12456.2 LDB: ============= START OF LOAD BALANCING ============== 12456.5 LDB: Largest compute 5830 load 0.023830 is 20.0% of average load 0.119066 LDB: Average compute 0.001350 is 1.1% of average load 0.119066 LDB: TIME 12456.5 LOAD: AVG 0.119066 MAX 0.164546 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.176 MB LDB: TIME 12456.5 LOAD: AVG 0.119066 MAX 0.164546 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: TIME 12456.5 LOAD: AVG 0.119066 MAX 0.164546 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12456.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12456.5 PRESSURE: 4561000 -165.597 46.6736 7.31807 46.6723 -120.911 290.652 7.31766 290.652 -105.37 GPRESSURE: 4561000 -168.618 40.2458 -41.7364 13.7116 -70.6808 211.176 -16.1142 315.507 -50.8158 PRESSAVG: 4561000 -20.1137 -8.87967 -10.2941 -8.8796 -20.2868 58.4353 -10.2942 58.4353 27.065 GPRESSAVG: 4561000 -19.9823 -8.86222 -9.83987 -8.98389 -20.722 58.3676 -10.6928 58.3267 27.3723 TIMING: 4561000 CPU: 12454.7, 0.00261221/step Wall: 12454.7, 0.00261221/step, 0.318545 hours remaining, 210.175781 MB of memory in use. ENERGY: 4561000 607.1125 1781.7112 1704.2675 88.1287 -212167.2367 18146.7031 0.0000 0.0000 34485.1506 -155354.1632 299.0731 -189839.3138 -155258.8602 299.5071 -130.6258 -96.7050 561792.0672 -4.4452 -4.4440 PRESSURE: 4562000 -132.885 7.74779 -50.8356 7.74815 33.3037 163.044 -50.8361 163.045 44.5887 GPRESSURE: 4562000 -43.4865 -44.4251 -12.0683 34.2122 62.4591 154.879 -28.1895 188.045 36.4494 PRESSAVG: 4562000 -22.9061 -0.825254 7.52832 -0.82523 -6.14317 49.0529 7.52829 49.053 33.4569 GPRESSAVG: 4562000 -22.8459 -1.10614 7.2162 -0.895049 -5.84814 48.7671 7.86828 49.2509 33.1337 TIMING: 4562000 CPU: 12457.3, 0.00257185/step Wall: 12457.3, 0.00257185/step, 0.312908 hours remaining, 210.175781 MB of memory in use. ENERGY: 4562000 598.9796 1777.5022 1709.8304 101.4253 -212263.1800 18196.2439 0.0000 0.0000 34376.4406 -155502.7580 298.1303 -189879.1986 -155406.0590 298.6690 -18.3308 18.4740 560270.0781 1.4692 1.4799 PRESSURE: 4563000 170.847 0.289331 83.5987 0.289025 63.0981 -14.5712 83.5984 -14.5721 -225.046 GPRESSURE: 4563000 221.844 -39.1997 6.22495 -9.15547 93.3944 -85.3409 108.33 21.5762 -202.546 PRESSAVG: 4563000 -4.04822 -30.6904 9.98199 -30.6904 -24.8679 3.36282 9.98201 3.36283 11.2954 GPRESSAVG: 4563000 -4.34661 -30.665 10.1483 -30.5833 -24.8216 3.57717 9.83011 2.67259 11.5879 TIMING: 4563000 CPU: 12459.9, 0.00256964/step Wall: 12459.9, 0.00256964/step, 0.311925 hours remaining, 210.175781 MB of memory in use. ENERGY: 4563000 619.1491 1735.7486 1720.9554 97.6079 -212175.5079 18307.9791 0.0000 0.0000 34595.0705 -155098.9972 300.0264 -189694.0677 -155005.7978 299.6368 2.9662 37.5641 561934.4928 -5.8736 -5.8601 PRESSURE: 4564000 -308.347 141.81 -117.889 141.809 -141.713 -71.5088 -117.889 -71.5085 -53.6046 GPRESSURE: 4564000 -332.409 148.967 -146.955 139.725 -67.7219 2.60078 -101.871 -40.1171 -2.75006 PRESSAVG: 4564000 30.9235 18.1847 27.5095 18.1847 -15.6693 -14.1994 27.5095 -14.1995 -16.3573 GPRESSAVG: 4564000 30.9688 18.9156 27.485 17.8719 -15.6861 -14.3173 28.0005 -13.6886 -16.4526 TIMING: 4564000 CPU: 12462.5, 0.00257448/step Wall: 12462.5, 0.00257448/step, 0.311798 hours remaining, 210.175781 MB of memory in use. ENERGY: 4564000 608.0593 1762.7168 1715.6210 100.9867 -212384.2336 18100.2964 0.0000 0.0000 34596.1268 -155500.4267 300.0356 -190096.5535 -155409.3073 299.6963 -167.8881 -134.2937 563298.7455 -0.3677 -0.3900 LDB: ============= START OF LOAD BALANCING ============== 12466.5 LDB: ============== END OF LOAD BALANCING =============== 12466.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12466.5 LDB: ============= START OF LOAD BALANCING ============== 12466.7 LDB: Largest compute 5830 load 0.021882 is 18.4% of average load 0.119166 LDB: Average compute 0.001346 is 1.1% of average load 0.119166 LDB: TIME 12466.8 LOAD: AVG 0.119166 MAX 0.164674 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.516 MB LDB: TIME 12466.8 LOAD: AVG 0.119166 MAX 0.164674 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: TIME 12466.8 LOAD: AVG 0.119166 MAX 0.164674 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12466.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12466.8 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4565000 WRITING COORDINATES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4565000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4565000 -99.9311 3.59302 11.0354 3.59269 154.874 -16.1313 11.0354 -16.1308 -161.923 GPRESSURE: 4565000 -30.7913 94.9807 31.4422 -88.9292 178.303 -78.4909 32.9477 -45.1438 -130.709 PRESSAVG: 4565000 16.6793 1.66503 -23.0874 1.66503 11.4501 -13.0143 -23.0874 -13.0143 -6.20301 GPRESSAVG: 4565000 16.4257 1.48444 -23.3153 1.88923 11.544 -13.1081 -23.4003 -12.9217 -6.05175 TIMING: 4565000 CPU: 12465.5, 0.00300065/step Wall: 12465.5, 0.00300065/step, 0.362579 hours remaining, 208.496094 MB of memory in use. ENERGY: 4565000 640.9980 1768.2440 1717.5182 117.0339 -212087.0205 18210.5466 0.0000 0.0000 34632.7176 -154999.9621 300.3529 -189632.6798 -154905.5195 299.4760 -35.6598 5.6008 561201.9685 7.3088 7.3060 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4565000 PRESSURE: 4566000 -231.001 -116.141 16.4806 -116.14 -339.237 -84.9986 16.4805 -84.9988 -54.6306 GPRESSURE: 4566000 -127.461 -54.2851 -44.5259 -167.203 -368.282 -112.539 23.8213 9.40699 -37.5893 PRESSAVG: 4566000 -18.4295 -3.85519 -28.8961 -3.8552 -3.81096 34.2539 -28.8961 34.2539 22.4654 GPRESSAVG: 4566000 -18.3528 -4.14626 -28.8259 -3.76917 -3.86965 34.2325 -28.8435 34.2435 22.4592 TIMING: 4566000 CPU: 12468.1, 0.00259002/step Wall: 12468.1, 0.00259002/step, 0.312241 hours remaining, 208.496094 MB of memory in use. ENERGY: 4566000 610.5081 1792.4060 1730.4467 87.0556 -211946.3336 17997.1915 0.0000 0.0000 34547.5576 -155181.1681 299.6143 -189728.7257 -155086.4560 300.3042 -208.2898 -177.7775 563535.5544 0.0750 0.0789 PRESSURE: 4567000 -46.1483 -172.708 35.469 -172.708 48.8088 -52.7916 35.4686 -52.7928 -168.074 GPRESSURE: 4567000 -28.9658 -127.384 41.601 -142.308 20.5909 -116.429 22.1671 -8.8397 -58.3575 PRESSAVG: 4567000 3.71984 -1.28667 -8.90089 -1.28664 18.0494 -16.9583 -8.90089 -16.9583 -20.5136 GPRESSAVG: 4567000 3.64857 -1.23068 -8.65682 -1.51127 18.2498 -16.4068 -8.71739 -17.4245 -20.4283 TIMING: 4567000 CPU: 12470.6, 0.00257357/step Wall: 12470.6, 0.00257357/step, 0.309544 hours remaining, 208.496094 MB of memory in use. ENERGY: 4567000 601.9896 1746.1897 1728.6511 109.5531 -212319.5927 18328.6012 0.0000 0.0000 34659.0523 -155145.5558 300.5813 -189804.6081 -155050.4319 299.9273 -55.1379 -22.2441 562522.7826 0.4186 0.4900 PRESSURE: 4568000 211.398 -55.3473 -47.2185 -55.3482 -49.8395 -90.7719 -47.2176 -90.7714 219.338 GPRESSURE: 4568000 179.439 -11.3429 -94.2826 -97.2943 47.1266 -34.2732 -14.87 -175.024 258.092 PRESSAVG: 4568000 20.6315 -26.3302 -2.91791 -26.3301 2.88731 4.3783 -2.9179 4.37831 -20.0269 GPRESSAVG: 4568000 20.6483 -26.1547 -2.9997 -26.3845 2.61644 4.33797 -2.79121 4.76616 -19.9355 TIMING: 4568000 CPU: 12473.2, 0.00257955/step Wall: 12473.2, 0.00257955/step, 0.309546 hours remaining, 208.496094 MB of memory in use. ENERGY: 4568000 577.6570 1790.3853 1751.8627 119.6835 -212335.5127 18523.5686 0.0000 0.0000 34661.0508 -154911.3048 300.5986 -189572.3556 -154815.7711 299.9707 126.9656 161.5524 562277.9069 1.1640 1.1097 LDB: ============= START OF LOAD BALANCING ============== 12477.2 LDB: ============== END OF LOAD BALANCING =============== 12477.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12477.2 LDB: ============= START OF LOAD BALANCING ============== 12477.5 LDB: Largest compute 5830 load 0.023063 is 19.4% of average load 0.119050 LDB: Average compute 0.001339 is 1.1% of average load 0.119050 LDB: TIME 12477.5 LOAD: AVG 0.11905 MAX 0.165346 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.07 MB LDB: TIME 12477.5 LOAD: AVG 0.11905 MAX 0.165346 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: TIME 12477.5 LOAD: AVG 0.11905 MAX 0.165346 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.125 MB LDB: ============== END OF LOAD BALANCING =============== 12477.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12477.5 PRESSURE: 4569000 -466.125 -6.08077 -74.942 -6.07913 76.5345 -44.1877 -74.9421 -44.189 -210.05 GPRESSURE: 4569000 -459.496 -64.9638 -61.7586 49.5919 64.5891 -21.4032 -137.399 -96.7539 -104.424 PRESSAVG: 4569000 -11.1443 21.1575 20.3193 21.1575 9.15567 19.1891 20.3192 19.1891 13.6202 GPRESSAVG: 4569000 -11.1525 20.8389 20.2792 21.3971 9.38745 19.5791 20.2609 19.2885 13.5515 TIMING: 4569000 CPU: 12475.8, 0.00258918/step Wall: 12475.8, 0.00258918/step, 0.309982 hours remaining, 210.492188 MB of memory in use. ENERGY: 4569000 622.7719 1751.8912 1704.9014 91.3598 -211608.5144 17904.0882 0.0000 0.0000 34584.9148 -154948.5871 299.9383 -189533.5019 -154855.9734 300.4622 -199.8802 -166.4438 562086.1388 3.8772 3.9288 PRESSURE: 4570000 6.88378 14.827 -51.4165 14.826 -165.524 -90.7094 -51.4161 -90.7099 81.829 GPRESSURE: 4570000 51.1326 28.9168 -13.7979 -74.395 -73.4387 -47.0575 -169.12 -92.4901 42.5669 PRESSAVG: 4570000 -18.527 -3.13708 -15.5738 -3.13706 24.3305 9.69273 -15.5738 9.6927 -9.87992 GPRESSAVG: 4570000 -18.6205 -2.8717 -15.5019 -3.22448 23.8773 9.6017 -15.7208 9.87626 -9.7569 TIMING: 4570000 CPU: 12478.4, 0.00258604/step Wall: 12478.4, 0.00258604/step, 0.308889 hours remaining, 210.695312 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: 4570000 577.3745 1766.7574 1723.9468 108.5394 -211689.1381 18012.9930 0.0000 0.0000 34341.9027 -155157.6242 297.8308 -189499.5270 -155062.1773 300.4702 -25.6038 6.7536 561845.6651 -1.3588 -1.5000 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 -372.352 -68.7679 4.45521 -68.768 66.8657 -186.59 4.45566 -186.591 192.508 GPRESSURE: 4571000 -330.996 15.0364 -38.406 -135.93 89.2949 -196.619 -31.7533 -175.544 216.362 PRESSAVG: 4571000 0.477376 6.33613 -23.0418 6.33614 -27.4755 -34.0571 -23.0418 -34.0571 20.4705 GPRESSAVG: 4571000 0.884802 6.7029 -22.9686 5.79381 -27.4014 -34.3752 -23.0702 -34.0211 20.0222 TIMING: 4571000 CPU: 12481, 0.0026351/step Wall: 12481, 0.0026351/step, 0.314016 hours remaining, 210.820312 MB of memory in use. ENERGY: 4571000 608.2312 1832.3887 1690.8366 106.1447 -211895.1902 18007.0560 0.0000 0.0000 34610.8374 -155039.6955 300.1631 -189650.5330 -154947.1426 300.2281 -37.6593 -8.4462 561900.0786 -2.1759 -2.1648 PRESSURE: 4572000 -87.1544 87.0427 60.4878 87.0422 50.3859 46.8542 60.4876 46.8528 43.4954 GPRESSURE: 4572000 -16.2728 155.972 30.4767 56.5345 71.1206 -1.16452 131.95 171.073 59.1686 PRESSAVG: 4572000 -15.5863 4.80479 2.81555 4.80477 2.72237 6.6832 2.81558 6.68325 22.1877 GPRESSAVG: 4572000 -15.9179 4.13434 2.90046 5.22552 2.8759 7.07248 2.62907 6.79691 22.2773 TIMING: 4572000 CPU: 12483.6, 0.00258208/step Wall: 12483.6, 0.00258208/step, 0.30698 hours remaining, 210.820312 MB of memory in use. ENERGY: 4572000 581.2785 1768.2400 1713.3659 99.6842 -212012.9251 18110.6696 0.0000 0.0000 34634.4765 -155105.2103 300.3681 -189739.6868 -155007.6984 300.1149 2.2423 38.0055 561914.3582 3.1079 3.0784 LDB: ============= START OF LOAD BALANCING ============== 12487.6 LDB: ============== END OF LOAD BALANCING =============== 12487.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12487.6 LDB: ============= START OF LOAD BALANCING ============== 12487.9 LDB: Largest compute 5830 load 0.022213 is 18.6% of average load 0.119142 LDB: Average compute 0.001342 is 1.1% of average load 0.119142 LDB: TIME 12487.9 LOAD: AVG 0.119142 MAX 0.164695 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.766 MB LDB: TIME 12487.9 LOAD: AVG 0.119142 MAX 0.164695 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.766 MB LDB: TIME 12487.9 LOAD: AVG 0.119142 MAX 0.164695 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.766 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12487.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12487.9 PRESSURE: 4573000 -2.47485 -24.02 -103.046 -24.0199 -188.627 -4.78424 -103.046 -4.78397 120.337 GPRESSURE: 4573000 7.08965 -7.10588 -60.1307 16.4661 -130.879 -64.695 -114.662 -65.7724 166.267 PRESSAVG: 4573000 19.4848 -3.07223 -13.7812 -3.07225 -12.1781 -0.616306 -13.7812 -0.616335 14.2518 GPRESSAVG: 4573000 19.6838 -2.78075 -13.7571 -3.25214 -12.3104 -0.800588 -13.3408 -0.611242 14.0751 TIMING: 4573000 CPU: 12486.2, 0.00260013/step Wall: 12486.2, 0.00260013/step, 0.308404 hours remaining, 209.718750 MB of memory in use. ENERGY: 4573000 618.5963 1782.2401 1697.4845 91.3869 -212392.6593 18269.4665 0.0000 0.0000 34371.7623 -155561.7227 298.0897 -189933.4850 -155469.6860 299.4075 -23.5881 14.1593 562606.6804 7.1862 7.1495 PRESSURE: 4574000 105.342 104.437 -89.2329 104.437 -125.772 -2.19769 -89.2334 -2.19507 -44.2356 GPRESSURE: 4574000 104.921 33.3391 -58.5441 122.095 -93.8376 36.6388 -183.358 -63.5938 19.403 PRESSAVG: 4574000 12.4804 -16.239 16.016 -16.239 -2.68117 -27.6962 16.0159 -27.6963 -14.3757 GPRESSAVG: 4574000 12.1252 -16.2607 15.9928 -16.4816 -2.34551 -28.2538 15.7131 -27.4004 -14.1471 TIMING: 4574000 CPU: 12488.8, 0.00257152/step Wall: 12488.8, 0.00257152/step, 0.304297 hours remaining, 209.718750 MB of memory in use. ENERGY: 4574000 599.6897 1780.1926 1729.6974 100.0444 -212718.8091 18416.9053 0.0000 0.0000 34523.4100 -155568.8695 299.4049 -190092.2795 -155479.7318 298.1542 -21.5553 10.1621 562078.1966 -1.5255 -1.4558 PRESSURE: 4575000 45.6541 184.957 -81.0604 184.958 118.442 -59.2268 -81.0602 -59.2274 -17.2164 GPRESSURE: 4575000 41.7354 256.798 -95.7515 130.769 183.742 -38.9103 -85.2766 9.04544 10.7446 PRESSAVG: 4575000 0.532346 -11.5671 5.05608 -11.5671 37.0772 -3.64154 5.05611 -3.64151 -4.76091 GPRESSAVG: 4575000 0.271342 -11.5556 5.16805 -11.8746 37.2083 -3.45299 5.09756 -4.3366 -4.8158 TIMING: 4575000 CPU: 12491.3, 0.00257737/step Wall: 12491.3, 0.00257737/step, 0.304272 hours remaining, 209.718750 MB of memory in use. ENERGY: 4575000 611.2333 1747.5380 1716.4036 101.7038 -212626.2682 18413.6273 0.0000 0.0000 34535.3360 -155500.4263 299.5083 -190035.7623 -155411.7776 298.4484 48.9600 78.7407 561638.6573 10.9496 10.8880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4575000 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: 4576000 50.3013 102.642 -24.9635 102.642 51.23 -9.93767 -24.9626 -9.93756 -86.8373 GPRESSURE: 4576000 60.1974 83.4062 -88.8759 18.6468 78.4899 -77.322 -50.5494 7.8809 -17.7956 PRESSAVG: 4576000 -0.0984062 -2.55339 -23.5646 -2.55341 25.5002 -2.607 -23.5645 -2.60702 -7.74141 GPRESSAVG: 4576000 0.268385 -2.4619 -23.5314 -2.26745 25.2324 -2.38221 -23.4872 -2.17404 -7.63704 TIMING: 4576000 CPU: 12494, 0.00260805/step Wall: 12494, 0.00260805/step, 0.30717 hours remaining, 209.843750 MB of memory in use. ENERGY: 4576000 597.3041 1777.5342 1714.8521 96.9367 -212200.9530 18181.8421 0.0000 0.0000 34581.8102 -155250.6737 299.9114 -189832.4839 -155150.2209 299.0108 4.8980 40.2972 561105.7172 5.8868 5.9546 LDB: ============= START OF LOAD BALANCING ============== 12498 LDB: ============== END OF LOAD BALANCING =============== 12498 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12498 LDB: ============= START OF LOAD BALANCING ============== 12498.2 LDB: Largest compute 5830 load 0.022266 is 18.7% of average load 0.119030 LDB: Average compute 0.001344 is 1.1% of average load 0.119030 LDB: TIME 12498.2 LOAD: AVG 0.11903 MAX 0.162656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.977 MB LDB: TIME 12498.2 LOAD: AVG 0.11903 MAX 0.162656 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: TIME 12498.2 LOAD: AVG 0.11903 MAX 0.162656 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: ============== END OF LOAD BALANCING =============== 12498.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12498.3 PRESSURE: 4577000 184.835 -81.6609 80.2178 -81.6623 183.956 153.608 80.2175 153.608 -29.7167 GPRESSURE: 4577000 184.297 -74.6283 31.398 -104.675 204.038 99.6575 51.3154 218.66 33.3773 PRESSAVG: 4577000 57.0729 -6.5016 -0.845662 -6.50167 -19.1168 -10.6261 -0.845668 -10.6261 -34.5423 GPRESSAVG: 4577000 57.0729 -6.58641 -1.31088 -6.49099 -19.0907 -10.7426 -0.440542 -10.8526 -34.5349 TIMING: 4577000 CPU: 12496.5, 0.00258951/step Wall: 12496.5, 0.00258951/step, 0.304267 hours remaining, 209.074219 MB of memory in use. ENERGY: 4577000 623.7859 1808.2787 1725.6372 98.9032 -212396.0175 18363.8528 0.0000 0.0000 34393.5656 -155381.9941 298.2788 -189775.5598 -155288.0597 299.0215 113.0248 140.5706 560984.7549 1.1379 1.1491 PRESSURE: 4578000 -65.4799 164.524 -125.593 164.525 -40.3193 -55.1086 -125.592 -55.111 155.544 GPRESSURE: 4578000 -29.0511 141.815 -205.923 238.396 12.1113 37.4675 -109.999 -45.5179 174.894 PRESSAVG: 4578000 0.593116 6.73287 25.7007 6.73287 -18.0697 2.37952 25.7007 2.37956 20.1261 GPRESSAVG: 4578000 0.570876 7.14347 26.2954 6.56926 -18.1044 2.49754 25.2424 2.17999 20.4073 TIMING: 4578000 CPU: 12499.1, 0.00259291/step Wall: 12499.1, 0.00259291/step, 0.303947 hours remaining, 209.277344 MB of memory in use. ENERGY: 4578000 605.6978 1763.3089 1714.8086 99.9371 -212490.8425 18349.8405 0.0000 0.0000 34571.3924 -155385.8572 299.8210 -189957.2496 -155288.0947 298.8447 16.5817 52.6514 561542.5193 0.8832 0.9579 PRESSURE: 4579000 -107.75 -33.0739 36.6064 -33.0733 50.6487 52.3255 36.6071 52.3255 -19.781 GPRESSURE: 4579000 -71.5049 -27.063 -10.0859 -98.861 71.4255 100.627 81.5471 26.3074 21.0984 PRESSAVG: 4579000 3.57714 13.6051 -20.8916 13.6051 13.5778 11.3788 -20.8916 11.3787 0.703919 GPRESSAVG: 4579000 3.68223 13.2366 -21.6041 14.1254 13.5758 11.558 -20.815 11.7456 0.607175 TIMING: 4579000 CPU: 12501.7, 0.00258039/step Wall: 12501.7, 0.00258039/step, 0.301763 hours remaining, 209.277344 MB of memory in use. ENERGY: 4579000 589.9687 1786.4204 1748.3171 95.7756 -211844.5396 18123.5464 0.0000 0.0000 34472.5998 -155027.9116 298.9643 -189500.5114 -154934.3906 299.1059 -25.6276 7.0063 563980.7509 5.9530 5.9551 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4580000 WRITING COORDINATES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4580000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4580000 -218.501 9.3425 -4.29383 9.34394 91.5696 -95.4395 -4.2938 -95.4389 -265.861 GPRESSURE: 4580000 -198.011 -24.3659 -39.7819 -0.576502 143.063 -167.295 -32.6928 -38.5102 -228.464 PRESSAVG: 4580000 -2.65034 12.3028 1.72092 12.3028 10.9771 -10.0001 1.72094 -10 -18.4243 GPRESSAVG: 4580000 -2.91475 12.5466 2.32401 11.8117 11.1381 -10.3515 1.69817 -10.1367 -18.1996 TIMING: 4580000 CPU: 12504.3, 0.00259396/step Wall: 12504.3, 0.00259396/step, 0.302629 hours remaining, 209.277344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4580000 601.2512 1768.7123 1731.9107 103.8382 -211914.3944 18067.5537 0.0000 0.0000 34247.2679 -155393.8605 297.0101 -189641.1284 -155303.6475 299.4155 -130.9310 -94.4708 563209.2927 -3.3658 -3.3254 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4580000 LDB: ============= START OF LOAD BALANCING ============== 12508.3 LDB: ============== END OF LOAD BALANCING =============== 12508.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12508.3 LDB: ============= START OF LOAD BALANCING ============== 12508.6 LDB: Largest compute 5830 load 0.021788 is 18.3% of average load 0.119060 LDB: Average compute 0.001344 is 1.1% of average load 0.119060 LDB: TIME 12508.6 LOAD: AVG 0.11906 MAX 0.163823 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.336 MB LDB: TIME 12508.6 LOAD: AVG 0.11906 MAX 0.163823 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.539 MB LDB: TIME 12508.6 LOAD: AVG 0.11906 MAX 0.163823 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12508.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12508.6 PRESSURE: 4581000 21.1183 90.2613 118.825 90.2618 -279.038 41.5406 118.826 41.5408 21.5078 GPRESSURE: 4581000 63.6061 103.114 178.559 76.7419 -233.643 65.8322 151.239 17.4981 39.6608 PRESSAVG: 4581000 -0.314599 21.5246 8.15783 21.5246 0.803195 1.8812 8.15785 1.88121 27.1335 GPRESSAVG: 4581000 -0.209749 21.1999 8.19044 21.7609 0.724144 1.85624 8.44908 1.9385 27.0281 TIMING: 4581000 CPU: 12506.9, 0.00259012/step Wall: 12506.9, 0.00259012/step, 0.301461 hours remaining, 210.687500 MB of memory in use. ENERGY: 4581000 610.7215 1781.7346 1727.7041 108.2302 -212104.8701 18203.6553 0.0000 0.0000 34610.3727 -155062.4518 300.1591 -189672.8245 -154974.2619 299.7576 -78.8041 -43.4586 561198.0323 9.2074 9.1808 PRESSURE: 4582000 -319.326 -2.28733 -87.7118 -2.28659 -34.3449 -40.3283 -87.713 -40.3267 -192.572 GPRESSURE: 4582000 -264.177 -29.7727 -73.219 -32.9357 1.14713 -28.3135 -59.7484 -171.081 -182.267 PRESSAVG: 4582000 -17.5472 34.6076 1.61806 34.6076 34.3167 -7.63739 1.61805 -7.63737 -30.9607 GPRESSAVG: 4582000 -17.5211 34.5625 1.37851 34.8664 34.6377 -7.42483 0.987147 -7.77317 -30.938 TIMING: 4582000 CPU: 12509.5, 0.0025774/step Wall: 12509.5, 0.0025774/step, 0.299264 hours remaining, 210.886719 MB of memory in use. ENERGY: 4582000 609.2969 1783.7046 1713.1850 114.6717 -211898.2880 17913.6182 0.0000 0.0000 34525.0757 -155238.7360 299.4194 -189763.8117 -155142.0983 300.1625 -182.0808 -148.4325 561528.4254 -4.7304 -4.6071 PRESSURE: 4583000 122.22 -217.266 130.567 -217.267 -117.152 -161.879 130.568 -161.88 -190.172 GPRESSURE: 4583000 82.8999 -132.542 148.945 -185.973 -50.8474 -107.721 69.7494 -171.583 -121.588 PRESSAVG: 4583000 -28.8199 -14.0199 13.2871 -14.02 33.7013 9.13385 13.2871 9.13382 -16.9365 GPRESSAVG: 4583000 -29.0593 -13.9954 13.3111 -13.7668 33.3779 9.01269 13.1641 8.99886 -16.4069 TIMING: 4583000 CPU: 12512.1, 0.0025749/step Wall: 12512.1, 0.0025749/step, 0.298259 hours remaining, 210.886719 MB of memory in use. ENERGY: 4583000 581.6483 1814.4470 1733.3675 114.2533 -211662.8023 17989.9097 0.0000 0.0000 34264.9811 -155164.1955 297.1637 -189429.1766 -155070.1045 299.7745 -61.7011 -29.8453 562551.5731 -4.0183 -4.0294 PRESSURE: 4584000 -170.19 62.2617 140.347 62.261 0.173517 -88.2182 140.346 -88.216 -212.633 GPRESSURE: 4584000 -68.9969 80.0967 233.623 51.0165 -0.111171 -102.985 79.278 -44.6021 -194.414 PRESSAVG: 4584000 4.8484 24.3107 0.72854 24.3107 4.79298 -37.8179 0.728524 -37.8179 -1.96514 GPRESSAVG: 4584000 5.03182 24.7397 0.389549 23.721 4.83524 -37.7041 1.02464 -37.5268 -2.10165 TIMING: 4584000 CPU: 12514.6, 0.00258361/step Wall: 12514.6, 0.00258361/step, 0.298551 hours remaining, 210.886719 MB of memory in use. ENERGY: 4584000 585.7436 1785.4412 1711.3372 92.2874 -212109.5001 18155.0439 0.0000 0.0000 34574.7320 -155204.9149 299.8500 -189779.6469 -155108.1404 299.4393 -127.5500 -87.8407 561942.1958 2.5587 2.5885 LDB: ============= START OF LOAD BALANCING ============== 12518.7 LDB: ============== END OF LOAD BALANCING =============== 12518.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12518.7 LDB: ============= START OF LOAD BALANCING ============== 12518.9 LDB: Largest compute 5843 load 0.021099 is 17.7% of average load 0.119127 LDB: Average compute 0.001346 is 1.1% of average load 0.119127 LDB: TIME 12518.9 LOAD: AVG 0.119127 MAX 0.166551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.367 MB LDB: TIME 12518.9 LOAD: AVG 0.119127 MAX 0.166551 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: TIME 12518.9 LOAD: AVG 0.119127 MAX 0.166551 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.445 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12518.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12518.9 PRESSURE: 4585000 198.093 -76.7106 101.662 -76.7088 -35.0033 -87.1115 101.662 -87.1117 -79.0335 GPRESSURE: 4585000 204.432 -133.762 38.5582 12.2458 -1.50365 -62.9503 84.5139 -73.8388 -27.5437 PRESSAVG: 4585000 -5.9239 -15.7162 34.228 -15.7161 27.9882 -6.30448 34.228 -6.30448 -27.0468 GPRESSAVG: 4585000 -6.25618 -15.174 34.0383 -15.8531 28.3206 -6.38226 34.2505 -6.55264 -27.2531 TIMING: 4585000 CPU: 12517.2, 0.00260095/step Wall: 12517.2, 0.00260095/step, 0.299832 hours remaining, 207.210938 MB of memory in use. ENERGY: 4585000 616.2333 1727.6150 1719.6851 110.1239 -212381.4370 18317.8249 0.0000 0.0000 34722.8952 -155167.0596 301.1350 -189889.9549 -155063.8638 299.0185 28.0187 58.4615 561272.6779 -1.6608 -1.7295 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 149.157 24.7659 -196.245 24.7639 -173.377 -21.7307 -196.244 -21.7313 214.133 GPRESSURE: 4586000 180.24 21.311 -191.671 90.2453 -157.896 28.0265 -207.419 2.8786 277.798 PRESSAVG: 4586000 -2.74838 33.4369 -40.5496 33.4368 -0.173185 -43.8733 -40.5496 -43.8732 15.6396 GPRESSAVG: 4586000 -2.75958 33.245 -40.4749 33.2377 -0.395983 -43.7715 -40.8323 -43.5959 15.8091 TIMING: 4586000 CPU: 12519.9, 0.00266834/step Wall: 12519.9, 0.00266834/step, 0.306859 hours remaining, 207.210938 MB of memory in use. ENERGY: 4586000 591.2623 1804.3335 1733.6444 105.1871 -212296.1570 18344.0811 0.0000 0.0000 34413.3614 -155304.2873 298.4505 -189717.6487 -155205.5451 299.3551 63.3044 100.0474 560587.1032 4.2393 4.2179 PRESSURE: 4587000 -123.886 65.4759 -81.135 65.4754 88.3548 104.851 -81.1349 104.851 48.0962 GPRESSURE: 4587000 -76.2884 1.89565 -52.5699 73.746 99.4118 29.4466 -51.0946 109.013 85.4388 PRESSAVG: 4587000 -14.0357 26.7567 -30.6263 26.7567 33.1152 -28.9544 -30.6263 -28.9544 -11.0938 GPRESSAVG: 4587000 -13.9343 25.9144 -30.1385 27.4548 33.0804 -28.9064 -30.8511 -29.0766 -11.004 TIMING: 4587000 CPU: 12522.5, 0.00259031/step Wall: 12522.5, 0.00259031/step, 0.297166 hours remaining, 207.210938 MB of memory in use. ENERGY: 4587000 608.2279 1796.8555 1692.9506 95.1190 -212210.0305 18342.4608 0.0000 0.0000 34434.7641 -155239.6525 298.6361 -189674.4166 -155142.0591 299.7571 4.1884 36.1874 562558.2046 2.6619 2.7141 PRESSURE: 4588000 133.586 -41.2274 3.2045 -41.227 -63.0231 78.6568 3.20397 78.656 -48.5743 GPRESSURE: 4588000 182.473 -13.1074 -34.9044 0.130145 -91.8298 198.505 27.7534 20.2939 26.0609 PRESSAVG: 4588000 6.33135 -30.9961 -23.0867 -30.9961 -30.944 13.8365 -23.0867 13.8366 8.14544 GPRESSAVG: 4588000 6.33347 -30.4781 -23.2105 -31.3412 -31.0389 13.6671 -22.9248 13.7718 8.16773 TIMING: 4588000 CPU: 12525.1, 0.00258808/step Wall: 12525.1, 0.00258808/step, 0.296191 hours remaining, 207.210938 MB of memory in use. ENERGY: 4588000 589.6702 1756.9414 1720.1678 102.9837 -212547.3673 18284.8609 0.0000 0.0000 34511.5144 -155581.2289 299.3018 -190092.7433 -155489.9943 299.3299 7.3297 38.9014 561864.4988 -5.4891 -5.5126 LDB: ============= START OF LOAD BALANCING ============== 12529.1 LDB: ============== END OF LOAD BALANCING =============== 12529.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12529.1 LDB: ============= START OF LOAD BALANCING ============== 12529.4 LDB: Largest compute 5843 load 0.022043 is 18.5% of average load 0.119085 LDB: Average compute 0.001347 is 1.1% of average load 0.119085 LDB: TIME 12529.4 LOAD: AVG 0.119085 MAX 0.165207 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.52 MB LDB: TIME 12529.4 LOAD: AVG 0.119085 MAX 0.165207 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: TIME 12529.4 LOAD: AVG 0.119085 MAX 0.165207 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.723 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12529.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12529.4 PRESSURE: 4589000 -50.3249 -154.223 -148.863 -154.223 -270.415 58.3951 -148.863 58.3945 183.945 GPRESSURE: 4589000 14.2757 -149.706 -154.411 -162.109 -239.762 37.3026 -159.393 90.7856 189.257 PRESSAVG: 4589000 -0.484568 5.23423 -3.35881 5.23424 -4.9652 4.89045 -3.35879 4.89043 15.7465 GPRESSAVG: 4589000 -0.789056 5.35296 -3.48446 4.88112 -4.5911 4.80955 -2.89916 5.06978 15.7327 TIMING: 4589000 CPU: 12527.7, 0.00259539/step Wall: 12527.7, 0.00259539/step, 0.296308 hours remaining, 208.953125 MB of memory in use. ENERGY: 4589000 588.7828 1769.2337 1748.0077 105.6279 -212581.5810 18199.1133 0.0000 0.0000 34537.4361 -155633.3795 299.5266 -190170.8156 -155546.0270 298.7785 -45.5983 -12.0763 561368.5968 3.4322 3.4508 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: 4590000 27.2915 -18.9868 100.403 -18.9846 -150.864 -6.94471 100.403 -6.94463 -298.79 GPRESSURE: 4590000 64.4599 -49.485 120.502 -42.8597 -193.562 -5.20937 94.3307 -9.10558 -188.846 PRESSAVG: 4590000 -2.30984 4.46597 -30.0817 4.46598 8.35016 7.96798 -30.0817 7.96803 -4.27034 GPRESSAVG: 4590000 -2.24523 4.34049 -29.9581 4.61102 8.15722 8.30887 -30.3009 7.58733 -4.1673 TIMING: 4590000 CPU: 12530.6, 0.00295455/step Wall: 12530.6, 0.00295455/step, 0.33649 hours remaining, 208.953125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4590000 593.9779 1764.2220 1705.1232 103.3098 -212222.7744 18196.1975 0.0000 0.0000 34544.8825 -155315.0615 299.5911 -189859.9440 -155218.5627 299.3244 -140.7874 -105.9826 562519.0494 0.5900 0.5816 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4590000 PRESSURE: 4591000 -205.256 -180.295 -14.0976 -180.296 -289.981 -15.5506 -14.097 -15.5517 -55.5083 GPRESSURE: 4591000 -195.32 -158.928 20.076 -118.495 -205.266 12.8157 -8.30934 -66.1997 -38.7189 PRESSAVG: 4591000 0.00150526 3.82168 7.7178 3.82168 23.0868 -10.2729 7.71783 -10.2729 -36.5459 GPRESSAVG: 4591000 0.0722325 3.8092 7.6946 4.04741 23.1394 -10.4403 7.77002 -10.0657 -36.6477 TIMING: 4591000 CPU: 12533.2, 0.00258641/step Wall: 12533.2, 0.00258641/step, 0.293845 hours remaining, 208.953125 MB of memory in use. ENERGY: 4591000 619.6769 1777.5904 1742.9615 98.9103 -211909.2156 17989.9820 0.0000 0.0000 34302.6292 -155377.4652 297.4902 -189680.0944 -155288.0382 299.1002 -183.5818 -146.4349 562626.1009 -4.4858 -4.4787 PRESSURE: 4592000 -158.163 193.815 81.4996 193.814 2.09303 198.601 81.499 198.602 46.7033 GPRESSURE: 4592000 -127.664 140.585 106.419 264.591 30.7943 76.3808 28.281 269.276 81.276 PRESSAVG: 4592000 6.7933 -5.96538 20.1015 -5.96537 14.7467 4.11345 20.1015 4.11346 -3.83044 GPRESSAVG: 4592000 6.92104 -5.93353 20.4339 -6.18669 14.6794 3.48088 20.0979 4.61558 -3.80887 TIMING: 4592000 CPU: 12535.8, 0.00258787/step Wall: 12535.8, 0.00258787/step, 0.293292 hours remaining, 208.953125 MB of memory in use. ENERGY: 4592000 593.1704 1699.9605 1747.1190 108.1141 -212580.6242 18287.5742 0.0000 0.0000 34447.0663 -155697.6199 298.7428 -190144.6861 -155596.7412 298.7649 -36.4557 -5.1980 560051.4401 5.9032 5.9305 LDB: ============= START OF LOAD BALANCING ============== 12539.8 LDB: ============== END OF LOAD BALANCING =============== 12539.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12539.8 LDB: ============= START OF LOAD BALANCING ============== 12540.1 LDB: Largest compute 5843 load 0.022975 is 19.3% of average load 0.119067 LDB: Average compute 0.001352 is 1.1% of average load 0.119067 LDB: TIME 12540.1 LOAD: AVG 0.119067 MAX 0.166066 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 12540.1 LOAD: AVG 0.119067 MAX 0.166066 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: TIME 12540.1 LOAD: AVG 0.119067 MAX 0.166066 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: ============== END OF LOAD BALANCING =============== 12540.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12540.1 PRESSURE: 4593000 -83.3515 -14.7838 37.7792 -14.7834 -52.3989 84.3914 37.7792 84.3908 14.6207 GPRESSURE: 4593000 -103.592 23.3837 -2.91858 -167.716 15.8222 110.726 4.5935 62.7117 60.2329 PRESSAVG: 4593000 -15.7305 15.2819 -12.7411 15.2819 0.365833 -9.18217 -12.7411 -9.18221 19.8595 GPRESSAVG: 4593000 -15.9428 15.1501 -12.6489 15.2176 0.506002 -8.62597 -12.7764 -9.40641 19.9799 TIMING: 4593000 CPU: 12538.4, 0.00260876/step Wall: 12538.4, 0.00260876/step, 0.294935 hours remaining, 208.238281 MB of memory in use. ENERGY: 4593000 591.2242 1807.2977 1714.9039 104.7904 -212342.6144 18012.5189 0.0000 0.0000 34470.8484 -155641.0310 298.9491 -190111.8793 -155549.6927 298.3831 -40.3766 -9.1788 560093.4923 1.4983 1.5143 PRESSURE: 4594000 21.13 52.0907 -21.3707 52.0911 32.1497 -132.04 -21.3707 -132.041 -70.8427 GPRESSURE: 4594000 99.9347 116.376 -107.48 100.227 56.5562 -169.954 4.45521 -118.539 -71.6453 PRESSAVG: 4594000 -0.713236 22.3827 -43.4157 22.3828 7.83279 0.642846 -43.4157 0.642825 -4.06516 GPRESSAVG: 4594000 -0.406324 22.5255 -43.5863 22.4943 7.52124 0.80706 -43.3236 0.294736 -4.03946 TIMING: 4594000 CPU: 12541, 0.002598/step Wall: 12541, 0.002598/step, 0.292996 hours remaining, 208.441406 MB of memory in use. ENERGY: 4594000 596.7573 1754.6423 1720.1487 93.9024 -212446.4466 18216.0434 0.0000 0.0000 34435.4000 -155629.5524 298.6416 -190064.9524 -155530.9200 299.0515 -5.8544 28.2818 560886.6593 1.0181 1.0252 PRESSURE: 4595000 54.4923 80.1937 -30.255 80.1934 -258.962 -116.851 -30.2539 -116.851 77.0209 GPRESSURE: 4595000 134.812 79.5884 16.9247 96.8012 -234.667 -86.4712 2.69236 -88.3217 72.004 PRESSAVG: 4595000 1.21534 4.658 10.0799 4.65796 -4.99036 2.13858 10.0799 2.1386 3.66224 GPRESSAVG: 4595000 1.07567 4.59538 9.87655 4.59084 -5.23875 1.86657 10.3925 1.91709 4.01765 TIMING: 4595000 CPU: 12543.6, 0.00259268/step Wall: 12543.6, 0.00259268/step, 0.291676 hours remaining, 208.441406 MB of memory in use. ENERGY: 4595000 631.5590 1783.0165 1731.3418 120.3595 -212424.4135 18266.4414 0.0000 0.0000 34618.8322 -155272.8632 300.2325 -189891.6954 -155173.3329 298.9337 -42.4831 -9.2838 562139.5944 -0.0376 -0.0485 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 -206.259 -4.68214 135.113 -4.68199 -39.591 -140.878 135.112 -140.878 -123.585 GPRESSURE: 4596000 -176.736 24.0942 83.2024 23.0131 5.24069 -100.866 133.086 -134.256 -93.5962 PRESSAVG: 4596000 -26.6286 -15.0121 6.35108 -15.0122 -5.10101 11.7337 6.35111 11.7337 34.3151 GPRESSAVG: 4596000 -26.747 -15.0877 6.6376 -14.7268 -4.95194 11.654 5.869 11.5463 34.2091 TIMING: 4596000 CPU: 12546.2, 0.00262781/step Wall: 12546.2, 0.00262781/step, 0.294899 hours remaining, 208.441406 MB of memory in use. ENERGY: 4596000 587.2161 1765.6304 1714.2875 99.0668 -212234.3837 17981.9031 0.0000 0.0000 34288.9759 -155797.3038 297.3718 -190086.2797 -155702.9661 299.1692 -123.1451 -88.3640 560372.7151 0.8618 0.8367 LDB: ============= START OF LOAD BALANCING ============== 12550.3 LDB: ============== END OF LOAD BALANCING =============== 12550.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12550.3 LDB: ============= START OF LOAD BALANCING ============== 12550.5 LDB: Largest compute 5830 load 0.021678 is 18.2% of average load 0.119095 LDB: Average compute 0.001345 is 1.1% of average load 0.119095 LDB: TIME 12550.5 LOAD: AVG 0.119095 MAX 0.165635 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.008 MB LDB: TIME 12550.5 LOAD: AVG 0.119095 MAX 0.165635 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.031 MB LDB: TIME 12550.5 LOAD: AVG 0.119095 MAX 0.165635 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.031 MB LDB: ============== END OF LOAD BALANCING =============== 12550.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12550.5 PRESSURE: 4597000 72.5008 -26.147 51.7159 -26.147 -115.071 -132.19 51.7152 -132.191 197.949 GPRESSURE: 4597000 78.9061 -11.7781 -41.6885 -44.2668 -22.2855 -177.777 46.0787 -197.998 199.369 PRESSAVG: 4597000 -7.89853 -10.5711 17.8713 -10.5711 -4.77434 36.0677 17.8713 36.0678 1.29143 GPRESSAVG: 4597000 -7.68454 -10.8016 17.6462 -10.6818 -4.81402 36.0862 18.0065 36.3437 1.25438 TIMING: 4597000 CPU: 12548.8, 0.00259167/step Wall: 12548.8, 0.00259167/step, 0.290123 hours remaining, 209.785156 MB of memory in use. ENERGY: 4597000 642.3993 1758.6433 1721.3976 106.9384 -212528.6528 18394.9745 0.0000 0.0000 34401.2573 -155503.0423 298.3455 -189904.2996 -155410.3439 298.2661 51.7927 85.3297 561379.5659 -3.7938 -3.7481 PRESSURE: 4598000 42.095 -41.1457 -112.739 -41.1456 -116.304 44.5414 -112.739 44.5413 -86.9211 GPRESSURE: 4598000 116.87 -2.30758 -28.6637 -129.507 -122.578 42.6823 -16.6546 145.773 -53.7642 PRESSAVG: 4598000 24.0567 -19.9384 8.6774 -19.9384 -21.0498 19.0023 8.67738 19.0023 4.5845 GPRESSAVG: 4598000 23.9428 -19.4717 8.50729 -19.9853 -20.7639 18.8742 8.98453 19.229 4.29852 TIMING: 4598000 CPU: 12551.4, 0.00258417/step Wall: 12551.4, 0.00258417/step, 0.288565 hours remaining, 209.785156 MB of memory in use. ENERGY: 4598000 595.2841 1755.8354 1725.5586 109.8729 -212584.5202 18249.8371 0.0000 0.0000 34387.5843 -155760.5479 298.2270 -190148.1322 -155681.3080 298.2225 -53.7102 -19.8242 561032.4640 2.5305 2.4925 PRESSURE: 4599000 36.2196 -200.623 83.706 -200.624 126.866 -2.12009 83.7056 -2.12047 164.454 GPRESSURE: 4599000 61.5384 -254.755 97.9052 -81.6228 204.087 -16.623 -3.47008 -19.8583 157.389 PRESSAVG: 4599000 -24.4909 -22.9433 -6.07402 -22.9433 16.483 -11.877 -6.07402 -11.877 6.34967 GPRESSAVG: 4599000 -24.7126 -23.3651 -5.56701 -22.8843 16.486 -11.0045 -6.189 -12.5288 6.50008 TIMING: 4599000 CPU: 12554, 0.00258916/step Wall: 12554, 0.00258916/step, 0.288404 hours remaining, 209.785156 MB of memory in use. ENERGY: 4599000 562.9390 1775.7658 1709.9569 100.6979 -212459.1365 18483.4575 0.0000 0.0000 34341.4906 -155484.8288 297.8272 -189826.3194 -155396.6666 298.1554 109.1799 141.0048 563128.4698 -0.5527 -0.5755 PRESSURE: 4600000 54.3821 84.3531 -121.481 84.3533 -57.702 -187.54 -121.481 -187.54 -79.7799 GPRESSURE: 4600000 108.829 79.7431 -204.847 106.587 -84.051 -132.937 -24.0759 -144.073 -19.2181 PRESSAVG: 4600000 5.84129 0.722197 19.4168 0.722224 -2.86645 7.45517 19.4168 7.4552 -4.25458 GPRESSAVG: 4600000 6.30755 0.717433 18.9142 0.990805 -3.35221 6.93546 19.9174 7.837 -4.10677 TIMING: 4600000 CPU: 12556.6, 0.0025793/step Wall: 12556.6, 0.0025793/step, 0.286589 hours remaining, 209.785156 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: 4600000 618.5681 1719.0976 1714.8650 99.6013 -212630.2773 18330.0881 0.0000 0.0000 34551.2374 -155596.8199 299.6462 -190148.0572 -155501.6076 298.7345 -27.6999 1.8533 561849.4734 -0.4266 -0.3838 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4600000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4600000 WRITING COORDINATES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4600000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 12560.8 LDB: ============== END OF LOAD BALANCING =============== 12560.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12560.8 LDB: ============= START OF LOAD BALANCING ============== 12561 LDB: Largest compute 5843 load 0.023379 is 19.6% of average load 0.119030 LDB: Average compute 0.001347 is 1.1% of average load 0.119030 LDB: TIME 12561 LOAD: AVG 0.11903 MAX 0.165137 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.07 MB LDB: TIME 12561 LOAD: AVG 0.11903 MAX 0.165137 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: TIME 12561 LOAD: AVG 0.11903 MAX 0.165137 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12561 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12561 PRESSURE: 4601000 -72.0755 -37.2904 -2.07457 -37.2899 -330.201 87.6085 -2.07514 87.6083 -238.544 GPRESSURE: 4601000 -26.1985 -15.8044 18.6368 -50.3428 -304.78 94.4643 33.353 113.567 -196.279 PRESSAVG: 4601000 0.00952356 -32.0599 -15.9876 -32.0599 0.974082 7.31081 -15.9876 7.31089 0.308038 GPRESSAVG: 4601000 -0.290442 -31.9919 -16.0685 -32.3479 1.34335 7.35638 -16.882 7.40809 0.0496045 TIMING: 4601000 CPU: 12559.3, 0.0027369/step Wall: 12559.3, 0.0027369/step, 0.30334 hours remaining, 210.609375 MB of memory in use. ENERGY: 4601000 621.6278 1805.8346 1718.3365 86.8880 -212056.6176 17978.0316 0.0000 0.0000 34399.4181 -155446.4810 298.3296 -189845.8990 -155351.6919 298.7981 -213.6068 -175.7525 562615.3450 0.4305 0.3675 PRESSURE: 4602000 -36.4565 18.7938 132.263 18.7939 162.272 -39.7322 132.263 -39.7326 -14.3985 GPRESSURE: 4602000 18.8288 59.3986 119.303 -61.8635 194.897 -21.0401 148.299 -90.8423 -6.00281 PRESSAVG: 4602000 -12.5086 8.49354 21.9603 8.49354 7.09108 -13.3179 21.9603 -13.318 17.9527 GPRESSAVG: 4602000 -12.3613 8.53401 22.2504 8.96087 6.99816 -13.5819 22.2469 -13.574 17.9451 TIMING: 4602000 CPU: 12561.9, 0.00258966/step Wall: 12561.9, 0.00258966/step, 0.286302 hours remaining, 210.679688 MB of memory in use. ENERGY: 4602000 618.7685 1746.8565 1719.2306 103.6818 -212613.5626 18407.3040 0.0000 0.0000 34682.7871 -155334.9342 300.7871 -190017.7213 -155239.4987 298.7655 37.1390 69.2411 561881.6312 4.1784 4.1940 PRESSURE: 4603000 -44.5245 46.6023 -66.5244 46.6031 143.42 -34.4861 -66.5251 -34.4869 -60.9158 GPRESSURE: 4603000 -53.6467 -8.29491 -88.0566 48.1922 140.57 -67.0776 -127.952 7.33457 43.2432 PRESSAVG: 4603000 -1.86899 14.9024 -4.21917 14.9024 16.7481 -3.98412 -4.21915 -3.98416 -9.62922 GPRESSAVG: 4603000 -2.17791 14.9038 -4.51653 14.5049 16.9175 -4.20075 -4.70668 -3.69809 -9.37413 TIMING: 4603000 CPU: 12564.5, 0.00258328/step Wall: 12564.5, 0.00258328/step, 0.284878 hours remaining, 210.679688 MB of memory in use. ENERGY: 4603000 599.6240 1769.2776 1689.0734 109.5608 -212462.1808 18345.6921 0.0000 0.0000 34499.6863 -155449.2665 299.1992 -189948.9529 -155357.6635 298.9293 12.6601 43.3890 561794.3567 1.7500 1.7885 PRESSURE: 4604000 -247.631 -103.737 6.61537 -103.738 -265.883 74.5867 6.61582 74.5865 -76.4251 GPRESSURE: 4604000 -163.435 -106.265 -20.4748 -89.2899 -264.903 107.437 105.457 15.2716 -46.3826 PRESSAVG: 4604000 -31.0365 -3.41145 -4.97875 -3.41147 19.4133 14.8363 -4.97874 14.8362 19.7071 GPRESSAVG: 4604000 -30.7755 -3.36331 -4.73569 -3.34433 19.2108 15.4394 -4.98948 14.4822 19.4171 TIMING: 4604000 CPU: 12567.1, 0.00258509/step Wall: 12567.1, 0.00258509/step, 0.28436 hours remaining, 210.679688 MB of memory in use. ENERGY: 4604000 584.5634 1776.0246 1721.9637 106.9755 -212335.0157 18194.5611 0.0000 0.0000 34232.2741 -155718.6534 296.8800 -189950.9275 -155624.0163 298.4162 -196.6466 -158.2400 561986.3661 2.6946 2.6175 LDB: ============= START OF LOAD BALANCING ============== 12571.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12571.1 LDB: =============== DONE WITH MIGRATION ================ 12571.1 LDB: ============= START OF LOAD BALANCING ============== 12571.4 LDB: Largest compute 5843 load 0.024238 is 20.4% of average load 0.119025 LDB: Average compute 0.001351 is 1.1% of average load 0.119025 LDB: TIME 12571.4 LOAD: AVG 0.119025 MAX 0.164956 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.191 MB LDB: TIME 12571.4 LOAD: AVG 0.119025 MAX 0.164956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: TIME 12571.4 LOAD: AVG 0.119025 MAX 0.164956 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12571.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12571.4 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: 4605000 104.077 223.865 107.025 223.866 213.951 -51.813 107.025 -51.8122 24.497 GPRESSURE: 4605000 84.556 159.74 73.6768 258.427 219.146 -105.988 117.098 -32.8927 133.789 PRESSAVG: 4605000 27.8999 23.7539 22.3821 23.7539 -2.12669 35.8194 22.3821 35.8193 3.87585 GPRESSAVG: 4605000 27.6582 23.5269 22.4897 23.8397 -2.11825 35.9226 22.79 35.8816 4.07836 TIMING: 4605000 CPU: 12569.8, 0.00269937/step Wall: 12569.8, 0.00269937/step, 0.296181 hours remaining, 209.218750 MB of memory in use. ENERGY: 4605000 577.7901 1780.0876 1720.0146 92.4710 -212399.3011 18380.6388 0.0000 0.0000 34572.1088 -155276.1902 299.8273 -189848.2990 -155179.2692 299.2037 114.1750 145.8302 562009.3928 9.8830 9.8728 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4605000 PRESSURE: 4606000 -238.157 -19.8131 -119.953 -19.8129 -57.9031 136.503 -119.953 136.502 -5.94722 GPRESSURE: 4606000 -126.008 24.4582 -162.965 -43.2346 -32.0752 109.974 -188.773 115.819 -60.0332 PRESSAVG: 4606000 -17.2145 -13.6543 27.743 -13.6543 0.52374 -29.0131 27.743 -29.0131 9.12594 GPRESSAVG: 4606000 -17.0844 -13.4568 27.8356 -13.6959 0.219301 -29.36 27.6953 -28.8186 8.98018 TIMING: 4606000 CPU: 12572.4, 0.00259522/step Wall: 12572.4, 0.00259522/step, 0.284032 hours remaining, 209.218750 MB of memory in use. ENERGY: 4606000 613.9272 1750.3612 1718.3624 81.2650 -211914.9125 17902.4173 0.0000 0.0000 34501.9361 -155346.6433 299.2187 -189848.5795 -155254.1227 299.3449 -100.6691 -72.7053 561568.8009 -2.5216 -2.6283 PRESSURE: 4607000 65.2237 78.7967 73.9713 78.7964 -90.2528 -143.065 73.9706 -143.068 -68.3538 GPRESSURE: 4607000 102.944 83.5554 102.465 39.5332 -111.795 -83.3245 3.99513 -151.667 10.0228 PRESSAVG: 4607000 -30.4144 -3.17028 5.3289 -3.17031 16.1194 -9.14935 5.32889 -9.14937 15.9731 GPRESSAVG: 4607000 -30.2313 -3.32613 5.69929 -3.49007 16.065 -8.95992 4.96815 -8.7991 15.8733 TIMING: 4607000 CPU: 12575, 0.00259381/step Wall: 12575, 0.00259381/step, 0.283158 hours remaining, 209.218750 MB of memory in use. ENERGY: 4607000 616.6028 1741.4664 1718.2969 95.3163 -212178.1285 18230.2093 0.0000 0.0000 34501.9824 -155274.2545 299.2191 -189776.2369 -155178.2370 299.5445 -31.1277 0.3903 562292.4208 0.5594 0.5690 PRESSURE: 4608000 -166.843 38.7156 96.8788 38.7149 204.797 -28.4559 96.8784 -28.4558 -77.045 GPRESSURE: 4608000 -117.677 51.5919 16.6867 39.923 242.142 -86.7829 64.445 -90.2654 -59.0179 PRESSAVG: 4608000 -3.33914 -3.99407 9.78873 -3.99407 8.26507 -2.2309 9.78873 -2.23085 -23.8651 GPRESSAVG: 4608000 -3.51289 -3.88232 9.57858 -3.75311 8.46609 -2.46259 9.81563 -2.61443 -23.7541 TIMING: 4608000 CPU: 12577.6, 0.00258808/step Wall: 12577.6, 0.00258808/step, 0.281813 hours remaining, 209.218750 MB of memory in use. ENERGY: 4608000 594.4471 1757.8662 1705.2816 102.0126 -212448.4643 18338.9391 0.0000 0.0000 34465.1756 -155484.7420 298.8999 -189949.9175 -155390.6574 299.2447 -13.0305 21.8157 562960.3417 -6.3130 -6.2670 LDB: ============= START OF LOAD BALANCING ============== 12581.6 LDB: ============== END OF LOAD BALANCING =============== 12581.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12581.6 LDB: ============= START OF LOAD BALANCING ============== 12581.8 LDB: Largest compute 5843 load 0.021202 is 17.8% of average load 0.119065 LDB: Average compute 0.001346 is 1.1% of average load 0.119065 LDB: TIME 12581.8 LOAD: AVG 0.119065 MAX 0.166576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.238 MB LDB: TIME 12581.8 LOAD: AVG 0.119065 MAX 0.166576 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: TIME 12581.8 LOAD: AVG 0.119065 MAX 0.166576 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.312 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12581.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12581.9 PRESSURE: 4609000 140.19 -9.1711 43.4812 -9.17102 74.7158 117.614 43.4821 117.613 -26.414 GPRESSURE: 4609000 171.124 48.7482 122.047 -33.6482 93.9602 160.582 -53.8416 54.0388 41.1608 PRESSAVG: 4609000 21.4944 23.6612 1.23432 23.6612 -18.3882 -16.3448 1.2343 -16.3448 4.80239 GPRESSAVG: 4609000 21.7175 23.5659 0.698408 23.4775 -18.4216 -16.5162 1.71435 -16.1179 4.44527 TIMING: 4609000 CPU: 12580.2, 0.00259657/step Wall: 12580.2, 0.00259657/step, 0.282017 hours remaining, 210.433594 MB of memory in use. ENERGY: 4609000 622.5124 1753.4455 1732.2531 107.6606 -212548.6156 18505.7614 0.0000 0.0000 34398.6311 -155428.3515 298.3228 -189826.9826 -155338.2073 299.1922 62.8307 102.0817 563208.6009 2.6362 2.5804 PRESSURE: 4610000 66.521 200.284 -217.692 200.285 34.5611 -59.3342 -217.692 -59.3346 50.2689 GPRESSURE: 4610000 113.196 172.489 -186.092 130.766 9.30539 5.55437 -195.287 -38.8595 121.285 PRESSAVG: 4610000 -4.55254 48.1689 11.1506 48.1688 5.56349 8.73877 11.1506 8.73878 24.3364 GPRESSAVG: 4610000 -4.71334 48.3008 11.3341 48.2421 5.56515 9.29427 11.1485 8.29999 24.3483 TIMING: 4610000 CPU: 12582.7, 0.00258404/step Wall: 12582.7, 0.00258404/step, 0.279937 hours remaining, 210.433594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4610000 620.1260 1766.7798 1709.0734 111.4180 -212155.8487 18332.7607 0.0000 0.0000 34321.5447 -155294.1460 297.6542 -189615.6907 -155206.2644 299.1571 50.4503 81.2620 562589.4653 8.4491 8.4000 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4610000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4610000 WRITING COORDINATES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4610000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4611000 -96.3206 40.3852 48.5123 40.3849 32.3915 12.1605 48.5132 12.1608 -204.623 GPRESSURE: 4611000 -24.0253 59.4783 -31.6072 22.9461 108.986 49.7832 117.642 14.3197 -251.877 PRESSAVG: 4611000 12.1222 4.66912 7.16356 4.66915 6.94202 33.4873 7.16359 33.4873 -21.2235 GPRESSAVG: 4611000 12.0403 4.1639 7.29629 4.58426 6.92492 33.4843 7.24254 33.6505 -21.2596 TIMING: 4611000 CPU: 12618.5, 0.0357885/step Wall: 12618.5, 0.0357885/step, 3.86714 hours remaining, 210.433594 MB of memory in use. ENERGY: 4611000 626.1683 1798.3612 1749.3732 103.2907 -212465.1066 18168.7340 0.0000 0.0000 34517.5202 -155501.6591 299.3538 -190019.1792 -155416.1868 298.9938 -89.5174 -55.6388 561829.5736 -0.7198 -0.7648 PRESSURE: 4612000 107.721 15.0327 -83.9839 15.0321 56.3635 -72.2788 -83.9842 -72.2797 -67.9339 GPRESSURE: 4612000 137.96 37.2913 -53.7146 55.5438 54.074 -102.46 -22.3742 -89.0555 6.08176 PRESSAVG: 4612000 4.85299 1.04876 2.24165 1.04875 -9.0805 3.52455 2.24166 3.52457 27.2027 GPRESSAVG: 4612000 4.84362 1.50096 2.3627 1.14586 -9.30402 3.44064 2.09425 3.54017 27.4746 TIMING: 4612000 CPU: 12621.1, 0.00258822/step Wall: 12621.1, 0.00258822/step, 0.278953 hours remaining, 210.433594 MB of memory in use. ENERGY: 4612000 626.3405 1781.8775 1762.6134 95.0136 -212364.0755 18439.8964 0.0000 0.0000 34456.1723 -155202.1617 298.8218 -189658.3340 -155105.4570 299.8753 32.0501 66.0384 561867.4955 7.6584 7.6714 LDB: ============= START OF LOAD BALANCING ============== 12625.1 LDB: ============== END OF LOAD BALANCING =============== 12625.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12625.1 LDB: ============= START OF LOAD BALANCING ============== 12625.4 LDB: Largest compute 5843 load 0.021596 is 18.1% of average load 0.119112 LDB: Average compute 0.001349 is 1.1% of average load 0.119112 LDB: TIME 12625.4 LOAD: AVG 0.119112 MAX 0.164967 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.52 MB LDB: TIME 12625.4 LOAD: AVG 0.119112 MAX 0.164967 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: TIME 12625.4 LOAD: AVG 0.119112 MAX 0.164967 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.59 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12625.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12625.4 PRESSURE: 4613000 18.5219 -210.624 -13.377 -210.624 140.321 125.687 -13.3764 125.687 -45.5977 GPRESSURE: 4613000 30.5002 -191.094 43.3857 -207.498 195.032 146.089 -26.0216 7.87936 -5.12724 PRESSAVG: 4613000 15.3998 -2.62258 -13.6533 -2.62257 35.0859 0.67431 -13.6532 0.674339 -38.6159 GPRESSAVG: 4613000 15.3139 -2.35499 -13.4147 -2.75786 35.3908 0.705563 -13.5052 0.408743 -38.7663 TIMING: 4613000 CPU: 12623.7, 0.00259367/step Wall: 12623.7, 0.00259367/step, 0.27882 hours remaining, 209.835938 MB of memory in use. ENERGY: 4613000 606.1645 1773.9592 1716.4362 95.3221 -212290.6272 18312.9202 0.0000 0.0000 34530.6509 -155255.1740 299.4677 -189785.8250 -155162.4579 299.5658 37.7485 73.4682 562966.4660 3.9566 3.9795 PRESSURE: 4614000 -237.67 -35.115 -85.9666 -35.1154 -55.5034 -115.107 -85.967 -115.107 -178.722 GPRESSURE: 4614000 -228.389 -39.4711 -48.8689 -180.538 -8.19593 -121.502 -125.443 -68.9187 -136.062 PRESSAVG: 4614000 -17.7881 13.1412 -17.9037 13.1412 36.0926 10.3728 -17.9037 10.3728 -20.8821 GPRESSAVG: 4614000 -17.6774 12.7852 -18.2288 13.6796 35.9179 10.2618 -17.9364 10.5141 -20.7005 TIMING: 4614000 CPU: 12626.3, 0.00257767/step Wall: 12626.3, 0.00257767/step, 0.276383 hours remaining, 209.835938 MB of memory in use. ENERGY: 4614000 614.6192 1824.7450 1699.1323 94.4619 -212246.8841 18059.0655 0.0000 0.0000 34743.8243 -155211.0360 301.3165 -189954.8603 -155114.3059 299.4230 -157.2987 -124.2159 563361.8516 -0.8592 -0.8200 PRESSURE: 4615000 25.9341 37.2272 -3.49278 37.2266 -330.62 -119.47 -3.49387 -119.469 -188.389 GPRESSURE: 4615000 -55.2761 46.8975 -47.329 19.237 -237.497 -93.352 18.7895 -41.5947 -101.137 PRESSAVG: 4615000 -3.0116 -32.8872 -5.70875 -32.8872 4.73915 -2.34821 -5.70879 -2.34823 11.4185 GPRESSAVG: 4615000 -3.27993 -33.142 -5.34432 -32.8069 5.08182 -1.787 -5.62134 -2.85932 11.4013 TIMING: 4615000 CPU: 12628.9, 0.00258818/step Wall: 12628.9, 0.00258818/step, 0.276791 hours remaining, 209.835938 MB of memory in use. ENERGY: 4615000 613.7146 1826.9968 1711.4848 97.0394 -212069.0474 18076.9748 0.0000 0.0000 34518.5566 -155224.2805 299.3628 -189742.8371 -155131.6510 299.6727 -164.3583 -131.3034 563408.9891 4.3820 4.4011 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4615000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4615000 WRITING COORDINATES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4615000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4616000 -56.8331 -108.598 2.88239 -108.596 157.462 -46.9003 2.88162 -46.9 -201.511 GPRESSURE: 4616000 -34.8041 -5.91899 84.3377 -150.56 223.122 -4.55131 -20.2669 -81.8669 -187.548 PRESSAVG: 4616000 4.86669 16.0866 2.74719 16.0866 34.2425 -27.8902 2.74725 -27.8902 -13.6493 GPRESSAVG: 4616000 5.47769 16.5833 3.14621 15.8708 34.1769 -28.2788 2.15591 -27.6255 -14.2231 TIMING: 4616000 CPU: 12632.1, 0.00327944/step Wall: 12632.1, 0.00327944/step, 0.349807 hours remaining, 209.960938 MB of memory in use. ENERGY: 4616000 635.7174 1770.8013 1712.3475 108.1726 -212447.8250 18195.9385 0.0000 0.0000 34634.1054 -155390.7422 300.3649 -190024.8476 -155296.5157 299.7507 -33.6273 0.2567 561397.9281 8.4866 8.4772 LDB: ============= START OF LOAD BALANCING ============== 12636.2 LDB: ============== END OF LOAD BALANCING =============== 12636.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12636.2 LDB: ============= START OF LOAD BALANCING ============== 12636.4 LDB: Largest compute 5843 load 0.021209 is 17.8% of average load 0.119005 LDB: Average compute 0.001351 is 1.1% of average load 0.119005 LDB: TIME 12636.4 LOAD: AVG 0.119005 MAX 0.163073 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.465 MB LDB: TIME 12636.4 LOAD: AVG 0.119005 MAX 0.163073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.539 MB LDB: TIME 12636.4 LOAD: AVG 0.119005 MAX 0.163073 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.539 MB LDB: ============== END OF LOAD BALANCING =============== 12636.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12636.4 PRESSURE: 4617000 -34.6406 8.07515 127.396 8.0751 33.7891 -18.7655 127.397 -18.7655 46.1217 GPRESSURE: 4617000 4.45532 29.8329 107.702 60.4361 122.949 -33.3423 63.3718 0.098567 13.5742 PRESSAVG: 4617000 -13.4745 25.2801 22.4599 25.2801 26.8554 12.0855 22.4599 12.0856 -4.82767 GPRESSAVG: 4617000 -13.696 25.1316 22.2433 25.0781 26.6968 12.0031 22.6616 12.1443 -4.52518 TIMING: 4617000 CPU: 12634.7, 0.00258494/step Wall: 12634.7, 0.00258494/step, 0.275009 hours remaining, 209.835938 MB of memory in use. ENERGY: 4617000 607.4107 1788.6353 1713.8170 96.6829 -212648.1110 18235.5630 0.0000 0.0000 34581.8291 -155624.1730 299.9116 -190206.0020 -155525.9418 299.2210 15.0901 46.9928 560867.9183 2.8511 2.8252 PRESSURE: 4618000 53.7941 19.7282 60.0899 19.7275 -45.194 196.903 60.0896 196.905 85.1921 GPRESSURE: 4618000 78.3051 -18.4862 47.7707 26.9774 -23.1301 150.585 59.6737 157.752 134.558 PRESSAVG: 4618000 -23.2458 -18.3942 -10.2921 -18.3942 6.3643 9.49588 -10.292 9.49587 6.57122 GPRESSAVG: 4618000 -23.5691 -19.008 -10.1288 -18.0295 6.40505 9.46211 -10.3103 9.65694 6.50375 TIMING: 4618000 CPU: 12637.3, 0.00257418/step Wall: 12637.3, 0.00257418/step, 0.273149 hours remaining, 209.835938 MB of memory in use. ENERGY: 4618000 590.8104 1744.9373 1724.5880 96.6297 -212759.1869 18501.0441 0.0000 0.0000 34197.6761 -155903.5012 296.5800 -190101.1773 -155813.9608 298.4539 31.2641 63.2444 561229.5126 -3.4368 -3.5534 PRESSURE: 4619000 -320.069 -9.78265 -17.9143 -9.78327 -55.3313 37.6666 -17.914 37.6677 -193.8 GPRESSURE: 4619000 -274.721 -61.2958 -31.5282 52.3094 -15.4372 9.25189 89.671 -5.57508 -181.67 PRESSAVG: 4619000 -12.0662 10.136 -7.71571 10.136 9.11969 7.27527 -7.71568 7.27528 16.1347 GPRESSAVG: 4619000 -12.0913 10.8372 -7.76094 9.63884 9.07235 7.54079 -8.07923 6.9316 16.3199 TIMING: 4619000 CPU: 12639.9, 0.00258861/step Wall: 12639.9, 0.00258861/step, 0.273961 hours remaining, 209.835938 MB of memory in use. ENERGY: 4619000 618.8128 1821.1955 1742.7843 102.5880 -212406.1183 18049.5080 0.0000 0.0000 34298.1053 -155773.1243 297.4510 -190071.2296 -155679.1331 297.4312 -189.7334 -157.2762 560841.7553 4.3961 4.4336 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 194.61 77.6355 2.1367 77.6359 220.934 134.258 2.13509 134.258 -211.707 GPRESSURE: 4620000 177.652 151.826 -0.981714 34.3102 256.348 148.473 -9.12825 138.386 -134.907 PRESSAVG: 4620000 -31.7196 6.40297 -16.3065 6.40295 28.6064 -8.38029 -16.3065 -8.38027 17.7633 GPRESSAVG: 4620000 -31.6103 6.44359 -16.7246 6.51776 28.5813 -8.41536 -15.8428 -8.16416 17.4614 TIMING: 4620000 CPU: 12642.5, 0.00261415/step Wall: 12642.5, 0.00261415/step, 0.275938 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: 4620000 559.1074 1782.3229 1727.5837 95.9387 -212652.9353 18444.0112 0.0000 0.0000 34479.7301 -155564.2412 299.0261 -190043.9713 -155467.8841 297.6119 67.9455 99.6976 562155.4505 4.8834 4.8108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4620000 LDB: ============= START OF LOAD BALANCING ============== 12646.5 LDB: ============== END OF LOAD BALANCING =============== 12646.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12646.5 LDB: ============= START OF LOAD BALANCING ============== 12646.8 LDB: Largest compute 5843 load 0.021380 is 17.9% of average load 0.119124 LDB: Average compute 0.001347 is 1.1% of average load 0.119124 LDB: TIME 12646.8 LOAD: AVG 0.119124 MAX 0.169416 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.234 MB LDB: TIME 12646.8 LOAD: AVG 0.119124 MAX 0.169416 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: TIME 12646.8 LOAD: AVG 0.119124 MAX 0.169416 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: ============== END OF LOAD BALANCING =============== 12646.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12646.8 PRESSURE: 4621000 -208.928 -111.38 -77.9476 -111.379 178.18 114.126 -77.9474 114.125 205.278 GPRESSURE: 4621000 -148.798 -176.673 -96.5296 -51.601 213.556 82.4264 -78.8334 129.033 203.804 PRESSAVG: 4621000 -32.1463 8.3085 18.981 8.30853 27.7552 19.5926 18.981 19.5925 -5.93751 GPRESSAVG: 4621000 -32.358 7.64184 19.1501 8.82957 27.9172 19.3223 18.5231 19.3473 -5.94904 TIMING: 4621000 CPU: 12645.1, 0.0026046/step Wall: 12645.1, 0.0026046/step, 0.274207 hours remaining, 209.777344 MB of memory in use. ENERGY: 4621000 559.9299 1802.6694 1715.9202 94.5847 -212891.0899 18413.4692 0.0000 0.0000 34515.2153 -155789.3012 299.3338 -190304.5166 -155703.7842 298.1389 58.1767 89.5205 561463.8269 -3.4429 -3.4633 PRESSURE: 4622000 201.492 189.732 15.6423 189.731 -45.2512 -62.1608 15.643 -62.1596 -28.676 GPRESSURE: 4622000 213.077 108.394 82.331 228.366 -42.6868 -46.2291 -35.3478 -21.6528 50.8091 PRESSAVG: 4622000 -0.0550306 -29.3831 8.21736 -29.3831 -16.5531 -8.93106 8.21738 -8.93102 21.3866 GPRESSAVG: 4622000 -0.147504 -28.79 8.16326 -29.6228 -16.5351 -9.01897 8.31426 -8.90027 21.4571 TIMING: 4622000 CPU: 12647.7, 0.00258451/step Wall: 12647.7, 0.00258451/step, 0.271373 hours remaining, 209.980469 MB of memory in use. ENERGY: 4622000 623.5956 1800.7254 1696.5024 98.3724 -212743.4177 18473.6930 0.0000 0.0000 34391.0762 -155659.4529 298.2572 -190050.5291 -155564.8755 298.2116 42.5215 73.7329 560793.8112 1.5928 1.5915 PRESSURE: 4623000 -211.925 44.7168 -4.43942 44.7173 -4.96987 49.9496 -4.43876 49.9493 -232.081 GPRESSURE: 4623000 -214.992 -13.0609 92.9522 17.6067 24.08 49.6465 -47.9264 -26.8749 -169.306 PRESSAVG: 4623000 -15.7982 -8.75455 -10.3569 -8.7546 7.79572 -38.5776 -10.3569 -38.5777 17.5944 GPRESSAVG: 4623000 -15.9374 -9.09151 -10.0042 -9.08842 7.94778 -38.8639 -10.6103 -38.841 17.7812 TIMING: 4623000 CPU: 12650.3, 0.00258607/step Wall: 12650.3, 0.00258607/step, 0.270819 hours remaining, 209.980469 MB of memory in use. ENERGY: 4623000 585.5766 1757.8639 1721.6728 84.1313 -211817.2593 17972.6537 0.0000 0.0000 34450.2547 -155245.1063 298.7705 -189695.3610 -155155.1260 298.7220 -149.6584 -120.0728 562837.8498 3.1973 3.2639 PRESSURE: 4624000 -13.9818 -21.3164 41.7743 -21.3162 -125.999 -97.6383 41.7747 -97.6381 81.4406 GPRESSURE: 4624000 -34.2732 -87.3522 -3.38722 29.8854 -41.9181 -82.1036 30.7528 -94.0931 122.388 PRESSAVG: 4624000 2.57818 0.216854 10.5568 0.216855 25.8926 -8.09467 10.5569 -8.09461 -31.0091 GPRESSAVG: 4624000 2.57707 0.205877 10.1185 0.206747 26.0083 -7.92862 10.4318 -7.95913 -31.1497 TIMING: 4624000 CPU: 12652.9, 0.00258737/step Wall: 12652.9, 0.00258737/step, 0.270236 hours remaining, 209.980469 MB of memory in use. ENERGY: 4624000 610.7897 1854.6390 1698.7639 105.1902 -212158.8965 18097.6761 0.0000 0.0000 34595.1573 -155196.6803 300.0271 -189791.8376 -155102.7959 299.3731 -19.5134 15.3990 560894.1870 -0.8461 -0.8548 LDB: ============= START OF LOAD BALANCING ============== 12656.9 LDB: ============== END OF LOAD BALANCING =============== 12656.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12656.9 LDB: ============= START OF LOAD BALANCING ============== 12657.2 LDB: Largest compute 5843 load 0.022206 is 18.6% of average load 0.119074 LDB: Average compute 0.001344 is 1.1% of average load 0.119074 LDB: TIME 12657.2 LOAD: AVG 0.119074 MAX 0.164993 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.059 MB LDB: TIME 12657.2 LOAD: AVG 0.119074 MAX 0.164993 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: TIME 12657.2 LOAD: AVG 0.119074 MAX 0.164993 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.199 MB LDB: ============== END OF LOAD BALANCING =============== 12657.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12657.2 PRESSURE: 4625000 -222.676 62.238 -101.49 62.2378 -88.0063 -85.0758 -101.49 -85.0748 46.8873 GPRESSURE: 4625000 -157.406 75.6653 -149.579 35.57 -67.7667 -21.574 -25.2736 -69.8356 67.6417 PRESSAVG: 4625000 19.1472 9.07296 -26.432 9.07296 -4.80446 -7.22742 -26.4319 -7.22744 -18.2893 GPRESSAVG: 4625000 19.3326 8.89106 -26.1655 9.36049 -4.8935 -7.18201 -26.6285 -6.90437 -18.4688 TIMING: 4625000 CPU: 12655.5, 0.00260095/step Wall: 12655.5, 0.00260095/step, 0.270933 hours remaining, 209.148438 MB of memory in use. ENERGY: 4625000 584.8350 1753.9767 1715.9696 105.3938 -212418.2378 18318.0893 0.0000 0.0000 34506.4810 -155433.4924 299.2581 -189939.9734 -155338.2609 299.3123 -87.9318 -52.5104 562494.4290 -1.3155 -1.3432 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4625000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4625000 WRITING COORDINATES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4625000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4626000 -263.593 1.44285 105.297 1.44291 -438.252 87.3335 105.298 87.3344 -257.071 GPRESSURE: 4626000 -204.088 -94.8918 127.667 30.9571 -458.542 124.309 148.203 102.962 -200.423 PRESSAVG: 4626000 -30.9223 -20.3372 5.37703 -20.3372 -0.0299232 -9.14313 5.37702 -9.14316 13.2269 GPRESSAVG: 4626000 -30.8757 -19.9489 5.10376 -20.7013 -0.0779673 -9.25474 5.84272 -9.45007 13.066 TIMING: 4626000 CPU: 12658.1, 0.00260301/step Wall: 12658.1, 0.00260301/step, 0.270423 hours remaining, 209.351562 MB of memory in use. ENERGY: 4626000 628.8857 1802.5253 1727.3959 97.7308 -211928.6528 17825.5305 0.0000 0.0000 34477.9595 -155368.6251 299.0107 -189846.5846 -155268.9236 299.6588 -319.6390 -287.6843 562463.5405 -5.9084 -5.9626 PRESSURE: 4627000 63.4153 42.8596 -63.987 42.8596 30.3401 14.0209 -63.9878 14.0203 39.8233 GPRESSURE: 4627000 151.974 -13.4944 -55.8324 69.2714 4.83858 16.0807 -115.026 62.5344 63.7723 PRESSAVG: 4627000 -55.8205 8.9443 -4.66919 8.94436 46.5684 -13.2335 -4.66922 -13.2335 21.5821 GPRESSAVG: 4627000 -56.1694 8.91631 -4.70373 9.64993 46.8107 -13.2144 -4.85507 -13.1931 21.6419 TIMING: 4627000 CPU: 12660.7, 0.00257505/step Wall: 12660.7, 0.00257505/step, 0.266803 hours remaining, 209.351562 MB of memory in use. ENERGY: 4627000 622.0447 1818.5325 1717.5304 114.5815 -212999.7952 18476.3193 0.0000 0.0000 34497.8972 -155752.8897 299.1837 -190250.7869 -155661.1165 298.9582 44.5262 73.5282 560344.5438 4.1100 4.0944 PRESSURE: 4628000 15.0779 -228.871 81.1311 -228.871 -12.1618 62.2373 81.1298 62.2385 79.1299 GPRESSURE: 4628000 79.4205 -229.247 94.0636 -152.414 -19.5614 92.0822 105.791 6.05788 125.528 PRESSAVG: 4628000 -11.3221 17.8494 -12.9877 17.8494 -20.7074 9.19494 -12.9877 9.19493 29.7074 GPRESSAVG: 4628000 -11.3377 17.8203 -12.4532 17.9395 -20.7579 9.27966 -13.3512 8.93748 29.6473 TIMING: 4628000 CPU: 12663.2, 0.00258303/step Wall: 12663.2, 0.00258303/step, 0.266914 hours remaining, 209.351562 MB of memory in use. ENERGY: 4628000 614.1683 1786.0173 1734.8062 92.8326 -212634.7516 18413.1905 0.0000 0.0000 34542.6682 -155451.0685 299.5719 -189993.7367 -155359.0669 299.1054 27.3487 61.7956 559189.5802 -0.7740 -0.8161 LDB: ============= START OF LOAD BALANCING ============== 12667.3 LDB: ============== END OF LOAD BALANCING =============== 12667.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12667.3 LDB: ============= START OF LOAD BALANCING ============== 12667.5 LDB: Largest compute 5843 load 0.020640 is 17.3% of average load 0.119097 LDB: Average compute 0.001341 is 1.1% of average load 0.119097 LDB: TIME 12667.5 LOAD: AVG 0.119097 MAX 0.167867 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 12667.5 LOAD: AVG 0.119097 MAX 0.167867 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: TIME 12667.5 LOAD: AVG 0.119097 MAX 0.167867 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.758 MB LDB: ============== END OF LOAD BALANCING =============== 12667.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12667.5 PRESSURE: 4629000 230.299 -193.973 39.1694 -193.974 169.794 -85.5468 39.1702 -85.5462 -98.776 GPRESSURE: 4629000 292.169 -119.963 57.3093 -218.297 185.989 -88.3366 -35.4471 -123.965 -72.3939 PRESSAVG: 4629000 22.9891 -12.7938 15.4035 -12.7938 24.4451 -12.3186 15.4035 -12.3186 -33.5795 GPRESSAVG: 4629000 23.0619 -12.7823 15.1353 -13.2012 24.4981 -12.2493 15.4882 -12.1946 -33.856 TIMING: 4629000 CPU: 12665.8, 0.0025871/step Wall: 12665.8, 0.0025871/step, 0.266615 hours remaining, 209.070312 MB of memory in use. ENERGY: 4629000 571.0885 1794.7307 1705.3713 93.9443 -212809.2209 18501.1286 0.0000 0.0000 34512.8524 -155630.1051 299.3134 -190142.9575 -155530.0426 298.7729 100.4389 135.2545 561995.1393 4.6182 4.5680 PRESSURE: 4630000 -12.8016 148.372 -37.7653 148.372 -198.082 -8.14024 -37.7661 -8.13936 -263.164 GPRESSURE: 4630000 -19.1357 67.7006 -73.4235 45.0573 -142.937 30.8109 -8.46735 -6.90973 -212.213 PRESSAVG: 4630000 -16.4708 17.0463 29.1814 17.0463 -14.5193 -34.5331 29.1814 -34.5331 9.87515 GPRESSAVG: 4630000 -16.2065 17.0827 29.282 16.9277 -14.5749 -34.3747 29.0468 -34.3745 9.67632 TIMING: 4630000 CPU: 12668.4, 0.00258487/step Wall: 12668.4, 0.00258487/step, 0.265667 hours remaining, 209.273438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4630000 596.0397 1744.6638 1697.3248 95.9065 -212453.7407 18166.2447 0.0000 0.0000 34650.3012 -155503.2600 300.5054 -190153.5612 -155410.9214 298.2958 -158.0160 -124.7620 562462.6053 -7.0383 -7.0350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4630000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4630000 WRITING COORDINATES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4630000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4631000 -126.33 -60.2612 -41.0969 -60.2604 -134.776 -108.608 -41.0971 -108.608 -157.345 GPRESSURE: 4631000 -138.926 -35.8792 31.3925 -2.4891 -84.3764 -92.5588 -32.8035 -148.006 -82.2849 PRESSAVG: 4631000 -2.22135 -7.26532 0.12255 -7.26538 -14.428 16.2752 0.122525 16.2752 10.3023 GPRESSAVG: 4631000 -2.36233 -7.30195 -0.124935 -7.38121 -14.5183 15.9718 0.358811 16.3556 10.6405 TIMING: 4631000 CPU: 12671.3, 0.00287601/step Wall: 12671.3, 0.00287601/step, 0.294791 hours remaining, 209.273438 MB of memory in use. ENERGY: 4631000 605.2641 1792.4994 1717.2624 95.2470 -212053.6301 18005.7753 0.0000 0.0000 34598.0877 -155239.4943 300.0526 -189837.5820 -155144.1828 299.1901 -139.4837 -101.8625 562844.6611 -2.1157 -2.0800 PRESSURE: 4632000 260.306 19.723 -22.076 19.7232 104.907 80.5193 -22.0746 80.5197 47.0293 GPRESSURE: 4632000 283.399 59.5378 -79.3182 41.571 135.246 164.655 -29.466 60.219 97.3783 PRESSAVG: 4632000 -39.9363 -13.997 25.9132 -13.9969 14.6547 11.4326 25.9132 11.4326 17.9978 GPRESSAVG: 4632000 -39.8823 -13.6209 26.2666 -13.9456 14.7351 10.9668 25.7614 11.9059 17.9275 TIMING: 4632000 CPU: 12673.9, 0.00257118/step Wall: 12673.9, 0.00257118/step, 0.262832 hours remaining, 209.273438 MB of memory in use. ENERGY: 4632000 581.4917 1812.3310 1710.1195 94.2189 -212588.8063 18444.1253 0.0000 0.0000 34398.2021 -155548.3179 298.3190 -189946.5199 -155463.1556 299.1151 137.4139 172.0077 560822.5125 -2.4279 -2.4066 LDB: ============= START OF LOAD BALANCING ============== 12677.9 LDB: ============== END OF LOAD BALANCING =============== 12677.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12677.9 LDB: ============= START OF LOAD BALANCING ============== 12678.1 LDB: Largest compute 5843 load 0.020305 is 17.0% of average load 0.119114 LDB: Average compute 0.001345 is 1.1% of average load 0.119114 LDB: TIME 12678.1 LOAD: AVG 0.119114 MAX 0.165886 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 12678.1 LOAD: AVG 0.119114 MAX 0.165886 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: TIME 12678.1 LOAD: AVG 0.119114 MAX 0.165886 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12678.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12678.2 PRESSURE: 4633000 88.6794 100.412 -63.9633 100.412 121.694 18.7652 -63.9635 18.7651 187.739 GPRESSURE: 4633000 74.3137 139.103 -48.5363 -15.6912 146.392 67.3533 4.41631 4.19 278.917 PRESSAVG: 4633000 8.25707 3.93979 10.4259 3.93978 -14.1916 15.8703 10.4259 15.8703 -2.34512 GPRESSAVG: 4633000 8.11526 3.75378 11.0485 4.32255 -13.8305 16.1945 10.685 15.6097 -2.2864 TIMING: 4633000 CPU: 12676.5, 0.0025953/step Wall: 12676.5, 0.0025953/step, 0.264576 hours remaining, 210.433594 MB of memory in use. ENERGY: 4633000 597.1890 1770.9036 1684.6816 100.4157 -212672.1770 18554.9552 0.0000 0.0000 34578.7755 -155385.2563 299.8851 -189964.0319 -155294.9071 299.3196 132.7041 166.5409 562166.2268 -2.7599 -2.6672 PRESSURE: 4634000 -137.455 -39.1235 16.3795 -39.1225 76.416 -16.0375 16.379 -16.0382 67.1272 GPRESSURE: 4634000 -95.1403 -73.0619 54.8786 -135.136 11.4879 3.38966 -108.092 -20.9353 191.105 PRESSAVG: 4634000 19.8025 31.2892 20.1809 31.2893 -3.54311 -4.16293 20.1809 -4.16295 -3.59429 GPRESSAVG: 4634000 20.1075 31.4661 19.8409 31.0245 -3.58951 -3.91325 20.279 -4.2135 -3.55372 TIMING: 4634000 CPU: 12679, 0.00258791/step Wall: 12679, 0.00258791/step, 0.263104 hours remaining, 210.433594 MB of memory in use. ENERGY: 4634000 631.7472 1806.9539 1729.3657 101.7376 -212293.9141 18077.6471 0.0000 0.0000 34536.1105 -155410.3521 299.5151 -189946.4626 -155316.9757 299.0141 2.0294 35.8176 561243.6220 4.2217 4.3214 PRESSURE: 4635000 163.859 2.92044 111.074 2.92047 -336.075 -162.913 111.074 -162.914 8.35112 GPRESSURE: 4635000 242.603 -40.6092 89.2365 84.7821 -323.899 -151.371 112.2 -141.565 14.4393 PRESSAVG: 4635000 21.9112 4.9688 -0.635152 4.96882 -31.0234 -0.687597 -0.635132 -0.687543 17.2755 GPRESSAVG: 4635000 21.8792 5.21491 -0.885408 4.99369 -30.9506 -0.89446 -0.734691 -0.86136 17.2066 TIMING: 4635000 CPU: 12681.6, 0.00257647/step Wall: 12681.6, 0.00257647/step, 0.261226 hours remaining, 210.433594 MB of memory in use. ENERGY: 4635000 627.9509 1769.8784 1712.4799 104.1169 -212384.5709 18113.1833 0.0000 0.0000 34664.0288 -155392.9327 300.6244 -190056.9615 -155295.8150 299.3840 -54.6217 -22.2856 560537.5608 2.7211 2.7117 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4635000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4635000 WRITING COORDINATES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4635000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4636000 -122.573 -79.2443 -18.0466 -79.2434 71.42 -17.1492 -18.0465 -17.1497 -223.87 GPRESSURE: 4636000 -47.9617 -79.239 58.4825 -31.21 100.049 -40.9518 -25.8235 31.1002 -208.608 PRESSAVG: 4636000 2.92711 -26.8275 20.8513 -26.8275 12.6225 -8.48728 20.8513 -8.48729 -12.1771 GPRESSAVG: 4636000 3.10887 -26.8615 20.843 -26.9221 12.8524 -8.10618 20.865 -8.17886 -12.3748 TIMING: 4636000 CPU: 12684.2, 0.00259671/step Wall: 12684.2, 0.00259671/step, 0.262556 hours remaining, 210.558594 MB of memory in use. ENERGY: 4636000 603.8388 1808.1132 1715.6457 105.8714 -212295.1470 18074.3491 0.0000 0.0000 34656.9413 -155330.3874 300.5630 -189987.3287 -155241.4532 299.4533 -91.6744 -52.1735 562045.4948 1.1242 1.1955 LDB: ============= START OF LOAD BALANCING ============== 12688.2 LDB: ============== END OF LOAD BALANCING =============== 12688.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12688.2 LDB: ============= START OF LOAD BALANCING ============== 12688.5 LDB: Largest compute 5843 load 0.021484 is 18.0% of average load 0.119035 LDB: Average compute 0.001348 is 1.1% of average load 0.119035 LDB: TIME 12688.5 LOAD: AVG 0.119035 MAX 0.165949 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 12688.5 LOAD: AVG 0.119035 MAX 0.165949 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: TIME 12688.5 LOAD: AVG 0.119035 MAX 0.165949 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.07 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12688.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12688.5 PRESSURE: 4637000 48.2553 5.01492 4.5636 5.0143 -54.9775 -71.7384 4.56314 -71.7394 32.2038 GPRESSURE: 4637000 55.7323 11.966 27.7428 7.46958 -26.7346 -84.9825 6.35303 -43.9036 93.2195 PRESSAVG: 4637000 -18.7032 1.165 5.16573 1.16501 -11.0636 4.92362 5.16571 4.92364 22.5487 GPRESSAVG: 4637000 -18.7962 1.07092 5.2506 1.24059 -10.8958 4.93444 5.26416 4.74434 22.4468 TIMING: 4637000 CPU: 12686.8, 0.00259438/step Wall: 12686.8, 0.00259438/step, 0.2616 hours remaining, 210.046875 MB of memory in use. ENERGY: 4637000 571.3788 1772.4833 1685.1410 109.2155 -212258.7349 18390.6256 0.0000 0.0000 34509.4215 -155220.4692 299.2836 -189729.8906 -155131.1739 299.1284 8.4939 40.7391 563625.6172 -2.4060 -2.4150 PRESSURE: 4638000 164.408 86.5114 98.9828 86.5118 150.601 111.676 98.9829 111.676 34.1092 GPRESSURE: 4638000 253.245 62.1961 132.907 179.534 130.809 42.9992 172.287 123.257 66.5258 PRESSAVG: 4638000 -18.8168 -32.0841 -14.8929 -32.0841 28.3059 13.8343 -14.8928 13.8343 5.46757 GPRESSAVG: 4638000 -18.7777 -31.7948 -14.969 -32.0733 28.2528 13.5789 -14.9699 14.2157 5.44766 TIMING: 4638000 CPU: 12689.4, 0.00259001/step Wall: 12689.4, 0.00259001/step, 0.260439 hours remaining, 210.246094 MB of memory in use. ENERGY: 4638000 598.1891 1859.0233 1700.9392 95.1056 -212585.0768 18546.1095 0.0000 0.0000 34618.8630 -155166.8471 300.2327 -189785.7101 -155079.1477 300.2281 116.3728 150.1932 562188.6278 4.9856 4.9742 PRESSURE: 4639000 -126.447 -8.553 150.989 -8.55329 212.64 54.1597 150.989 54.1596 0.463162 GPRESSURE: 4639000 -80.4391 -36.5761 74.3245 49.9776 222.125 32.7826 131.213 85.4534 39.3741 PRESSAVG: 4639000 -0.520569 12.1164 -23.0258 12.1164 -0.743141 -1.33145 -23.0258 -1.33146 -16.0394 GPRESSAVG: 4639000 -0.566473 11.3026 -23.4047 11.8243 -0.870851 -1.09816 -22.7524 -1.51453 -15.8588 TIMING: 4639000 CPU: 12692, 0.0025998/step Wall: 12692, 0.0025998/step, 0.260702 hours remaining, 210.246094 MB of memory in use. ENERGY: 4639000 587.3375 1780.1243 1707.9655 104.9893 -212621.5102 18355.8357 0.0000 0.0000 34511.8030 -155573.4549 299.3043 -190085.2580 -155479.0733 299.3530 28.8855 60.3534 561982.8205 -5.7677 -5.7654 PRESSURE: 4640000 31.6926 143.889 1.21311 143.89 91.7661 -124.808 1.2135 -124.809 101.47 GPRESSURE: 4640000 112.134 120.499 -106.794 81.256 93.0659 29.2629 23.2265 -159.097 104.918 PRESSAVG: 4640000 17.1128 20.2939 8.84884 20.2939 13.2189 -26.7593 8.84885 -26.7593 -20.619 GPRESSAVG: 4640000 17.3254 20.1337 8.96238 21.0259 13.1396 -26.7183 8.81816 -26.6542 -20.6806 TIMING: 4640000 CPU: 12694.6, 0.00258201/step Wall: 12694.6, 0.00258201/step, 0.258201 hours remaining, 210.246094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4640000 615.7511 1786.2174 1716.9679 93.1249 -212528.2476 18234.0995 0.0000 0.0000 34504.4475 -155577.6393 299.2405 -190082.0868 -155482.5106 298.7043 74.9763 103.3725 561414.0663 3.2375 3.2615 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4640000 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 LDB: ============= START OF LOAD BALANCING ============== 12698.6 LDB: ============== END OF LOAD BALANCING =============== 12698.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12698.6 LDB: ============= START OF LOAD BALANCING ============== 12698.9 LDB: Largest compute 5843 load 0.022040 is 18.5% of average load 0.119129 LDB: Average compute 0.001349 is 1.1% of average load 0.119129 LDB: TIME 12698.9 LOAD: AVG 0.119129 MAX 0.164135 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.266 MB LDB: TIME 12698.9 LOAD: AVG 0.119129 MAX 0.164135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.34 MB LDB: TIME 12698.9 LOAD: AVG 0.119129 MAX 0.164135 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.34 MB LDB: ============== END OF LOAD BALANCING =============== 12698.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12698.9 PRESSURE: 4641000 -357.281 -6.48606 -184.832 -6.48428 -302.041 -141.964 -184.833 -141.963 -209.103 GPRESSURE: 4641000 -298.421 -4.50057 -77.8779 4.86674 -271.417 -207.388 -224.214 -122.292 -195.98 PRESSAVG: 4641000 -8.18362 12.1425 18.9136 12.1425 18.4163 10.5088 18.9136 10.5087 11.0759 GPRESSAVG: 4641000 -8.33335 12.0594 18.6858 11.9575 18.5552 10.36 18.6888 10.5185 10.9985 TIMING: 4641000 CPU: 12697.2, 0.00260413/step Wall: 12697.2, 0.00260413/step, 0.25969 hours remaining, 208.503906 MB of memory in use. ENERGY: 4641000 600.9950 1766.5529 1719.9238 109.1650 -211768.9016 17839.2803 0.0000 0.0000 34644.8709 -155088.1137 300.4583 -189732.9846 -154991.0757 299.5987 -289.4751 -255.2724 564139.5276 7.1029 7.0735 PRESSURE: 4642000 13.6977 60.6687 42.5341 60.6687 158.379 -0.746334 42.5347 -0.746174 137.79 GPRESSURE: 4642000 40.6372 113.299 63.177 -10.0078 183.682 -17.1168 62.9925 -36.9253 171.117 PRESSAVG: 4642000 -3.1062 2.45362 -37.4147 2.45361 -5.30291 8.58968 -37.4147 8.58968 3.32687 GPRESSAVG: 4642000 -3.3146 2.4069 -37.6337 2.30441 -5.40974 8.94338 -37.1477 8.61137 3.58847 TIMING: 4642000 CPU: 12699.8, 0.00257893/step Wall: 12699.8, 0.00257893/step, 0.256461 hours remaining, 208.503906 MB of memory in use. ENERGY: 4642000 590.7969 1804.0901 1715.0243 103.1237 -212185.5085 18314.4051 0.0000 0.0000 34430.2151 -155227.8534 298.5967 -189658.0685 -155138.7887 299.9607 103.2888 131.8121 561251.3463 -1.6941 -1.7120 PRESSURE: 4643000 42.8178 -13.5582 -65.6577 -13.5584 -30.7467 43.5934 -65.6581 43.5943 -99.4618 GPRESSURE: 4643000 29.3108 -56.5744 -7.69065 73.8971 44.781 9.57587 -102.257 44.5226 -60.8456 PRESSAVG: 4643000 13.9673 -5.24049 17.2883 -5.24047 -6.42246 3.0826 17.2882 3.08259 -19.1227 GPRESSAVG: 4643000 13.7268 -4.94952 17.5253 -5.44075 -6.21497 2.91047 17.2664 3.26119 -19.1064 TIMING: 4643000 CPU: 12702.3, 0.00257215/step Wall: 12702.3, 0.00257215/step, 0.255071 hours remaining, 208.503906 MB of memory in use. ENERGY: 4643000 616.9362 1750.7538 1720.2792 108.7953 -211967.5002 18150.1724 0.0000 0.0000 34517.0869 -155103.4764 299.3501 -189620.5633 -155007.9637 300.0622 -29.1302 4.4154 561716.4582 -3.8593 -3.8648 PRESSURE: 4644000 -107.16 65.7105 110.057 65.7119 330.706 97.1957 110.057 97.1956 -72.853 GPRESSURE: 4644000 -82.5299 65.7184 164.807 -0.484184 394.806 62.0837 87.5599 119.858 -75.4817 PRESSAVG: 4644000 -11.8064 26.2589 -23.0667 26.259 17.5645 -26.11 -23.0667 -26.11 -15.2693 GPRESSAVG: 4644000 -11.7387 25.9078 -22.9859 26.1577 17.4899 -26.4542 -22.8223 -25.9134 -15.6824 TIMING: 4644000 CPU: 12704.9, 0.00257856/step Wall: 12704.9, 0.00257856/step, 0.254991 hours remaining, 208.503906 MB of memory in use. ENERGY: 4644000 634.5528 1776.3700 1713.9777 104.9870 -212211.7968 18341.7337 0.0000 0.0000 34478.8775 -155161.2983 299.0187 -189640.1757 -155065.2744 299.7224 50.2308 78.9314 560556.4478 -3.1704 -3.3104 LDB: ============= START OF LOAD BALANCING ============== 12708.9 LDB: ============== END OF LOAD BALANCING =============== 12708.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12708.9 LDB: ============= START OF LOAD BALANCING ============== 12709.2 LDB: Largest compute 5843 load 0.021607 is 18.2% of average load 0.118980 LDB: Average compute 0.001345 is 1.1% of average load 0.118980 LDB: TIME 12709.2 LOAD: AVG 0.11898 MAX 0.165669 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.867 MB LDB: TIME 12709.2 LOAD: AVG 0.11898 MAX 0.165669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: TIME 12709.2 LOAD: AVG 0.11898 MAX 0.165669 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.945 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12709.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12709.2 PRESSURE: 4645000 31.307 145.32 -104 145.32 -226.998 -56.3281 -104.001 -56.3295 19.1018 GPRESSURE: 4645000 29.6498 104.584 -96.4526 212.304 -153.979 -29.8601 -120.697 -22.2757 43.8315 PRESSAVG: 4645000 -12.9407 -12.5279 -23.8769 -12.5279 28.7 -0.0996306 -23.8769 -0.0996433 -21.5848 GPRESSAVG: 4645000 -13.0388 -12.5988 -24.0465 -12.3019 28.526 0.363858 -24.3235 -0.357891 -21.4504 TIMING: 4645000 CPU: 12707.5, 0.00260279/step Wall: 12707.5, 0.00260279/step, 0.256664 hours remaining, 209.660156 MB of memory in use. ENERGY: 4645000 569.8559 1823.6611 1704.4715 95.2522 -212173.2102 18101.9728 0.0000 0.0000 34388.7634 -155489.2332 298.2372 -189877.9966 -155390.3345 299.7145 -58.8631 -26.8326 562134.0660 -1.9418 -1.9878 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 -14.3494 7.62585 51.5224 7.62563 104.298 140.394 51.5231 140.394 -168.481 GPRESSURE: 4646000 54.0624 -69.025 -14.5145 39.7965 114.041 119.864 150.795 146.908 -154.174 PRESSAVG: 4646000 -21.5243 -38.3635 2.74855 -38.3635 34.1637 40.3818 2.74855 40.3818 12.8842 GPRESSAVG: 4646000 -21.4723 -38.3671 2.74109 -38.4928 34.1581 40.0316 2.56417 40.421 12.8729 TIMING: 4646000 CPU: 12710.2, 0.00267216/step Wall: 12710.2, 0.00267216/step, 0.262763 hours remaining, 209.863281 MB of memory in use. ENERGY: 4646000 620.1852 1768.2000 1734.5330 102.8317 -212497.4453 18187.7690 0.0000 0.0000 34769.3657 -155314.5608 301.5380 -190083.9265 -155221.9902 299.1080 -26.1775 4.6432 560093.3727 8.5079 8.5196 PRESSURE: 4647000 8.71527 -47.1792 -162.89 -47.1793 -82.5143 103.322 -162.891 103.324 112.323 GPRESSURE: 4647000 21.8171 -29.9313 -101.148 4.68593 -18.8739 78.5049 -159.592 129.751 146.248 PRESSAVG: 4647000 36.3885 6.4385 5.37357 6.43848 37.0755 22.1634 5.37358 22.1634 -77.9057 GPRESSAVG: 4647000 36.2598 6.44509 5.23296 6.19862 37.1718 22.2302 5.74964 21.7792 -77.8507 TIMING: 4647000 CPU: 12712.8, 0.00258365/step Wall: 12712.8, 0.00258365/step, 0.253341 hours remaining, 209.863281 MB of memory in use. ENERGY: 4647000 600.0273 1782.7656 1735.0516 106.6927 -212535.7742 18555.7773 0.0000 0.0000 34321.5295 -155433.9301 297.6541 -189755.4596 -155347.1451 298.5170 12.8413 49.7303 562596.6147 -1.4806 -1.4730 PRESSURE: 4648000 84.5229 -6.30428 6.79182 -6.30366 92.7114 47.5849 6.79172 47.5851 -115.64 GPRESSURE: 4648000 95.1892 -21.4078 30.6121 6.41622 174.236 73.4787 -38.5519 22.1142 -94.5893 PRESSAVG: 4648000 -4.8662 -1.51038 -17.7848 -1.51038 -39.5537 -14.8603 -17.7848 -14.8603 64.4598 GPRESSAVG: 4648000 -5.07069 -1.34023 -17.817 -1.18525 -39.4698 -14.7414 -17.7731 -14.3468 64.4036 TIMING: 4648000 CPU: 12715.3, 0.0025743/step Wall: 12715.3, 0.0025743/step, 0.251709 hours remaining, 209.863281 MB of memory in use. ENERGY: 4648000 569.4394 1794.5684 1723.9823 99.0236 -212402.5445 18148.3347 0.0000 0.0000 34599.9101 -155467.2858 300.0684 -190067.1959 -155379.0088 299.3711 20.5314 58.2786 560213.1182 6.6800 6.6210 LDB: ============= START OF LOAD BALANCING ============== 12719.4 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12719.4 LDB: =============== DONE WITH MIGRATION ================ 12719.4 LDB: ============= START OF LOAD BALANCING ============== 12719.6 LDB: Largest compute 5843 load 0.020953 is 17.6% of average load 0.119051 LDB: Average compute 0.001346 is 1.1% of average load 0.119051 LDB: TIME 12719.6 LOAD: AVG 0.119051 MAX 0.165905 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.707 MB LDB: TIME 12719.6 LOAD: AVG 0.119051 MAX 0.165905 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: TIME 12719.6 LOAD: AVG 0.119051 MAX 0.165905 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12719.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12719.6 PRESSURE: 4649000 -131.859 -94.5579 87.473 -94.5575 -92.3733 106.535 87.4727 106.534 -73.438 GPRESSURE: 4649000 -109.93 -85.3617 32.6399 5.86169 -63.146 99.8665 41.4648 131.292 -21.9038 PRESSAVG: 4649000 21.7584 -19.4325 -14.0478 -19.4326 18.0383 -33.138 -14.0478 -33.138 -34.8119 GPRESSAVG: 4649000 22.2426 -19.7933 -13.8655 -19.0696 17.5018 -32.9572 -14.0589 -33.1803 -34.8648 TIMING: 4649000 CPU: 12717.9, 0.00258599/step Wall: 12717.9, 0.00258599/step, 0.252134 hours remaining, 210.230469 MB of memory in use. ENERGY: 4649000 584.4160 1800.7231 1694.7893 95.7746 -212201.3624 18170.6900 0.0000 0.0000 34416.0443 -155438.9250 298.4738 -189854.9694 -155353.1760 298.8172 -99.2233 -64.9933 561720.8131 1.6616 1.6265 PRESSURE: 4650000 -175.73 40.2736 -62.1279 40.2737 -161.035 -94.7688 -62.1274 -94.7676 -15.2702 GPRESSURE: 4650000 -157.107 48.0386 -62.0973 35.9868 -131.408 -67.7007 22.3503 -28.3286 32.0681 PRESSAVG: 4650000 3.41701 -1.29763 -13.3751 -1.2976 22.6878 -27.0632 -13.3751 -27.0632 -7.73412 GPRESSAVG: 4650000 3.11056 -0.663794 -13.6903 -1.91736 23.2196 -26.878 -13.1802 -27.1889 -7.72815 TIMING: 4650000 CPU: 12720.5, 0.00257955/step Wall: 12720.5, 0.00257955/step, 0.25079 hours remaining, 210.300781 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: 4650000 583.6041 1782.9052 1705.0596 103.5229 -211739.0190 17884.7529 0.0000 0.0000 34335.9292 -155343.2451 297.7790 -189679.1743 -155252.5037 299.3259 -117.3452 -85.4821 561913.0329 6.1236 6.2007 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 -148.55 1.58547 -44.2645 1.58348 -68.1218 85.0464 -44.2651 85.0461 16.9653 GPRESSURE: 4651000 -105.334 -36.4024 -52.2345 -12.0678 -7.82448 131.508 14.1892 40.9398 9.19212 PRESSAVG: 4651000 2.64186 15.4207 -15.5829 15.4207 -5.87001 -12.7105 -15.5829 -12.7106 5.26122 GPRESSAVG: 4651000 2.83223 15.2676 -15.4022 15.5798 -5.90333 -13.2217 -15.5977 -12.8841 5.47434 TIMING: 4651000 CPU: 12723.1, 0.00260365/step Wall: 12723.1, 0.00260365/step, 0.25241 hours remaining, 210.429688 MB of memory in use. ENERGY: 4651000 616.5926 1853.7617 1715.8119 95.5441 -212593.3459 18295.6333 0.0000 0.0000 34612.6188 -155403.3835 300.1786 -190016.0023 -155309.6465 299.7168 -66.5689 -34.6555 561495.3612 0.6777 0.8011 PRESSURE: 4652000 117.921 -97.0026 -38.5512 -97.0029 -111.243 5.39108 -38.5502 5.39106 -239.218 GPRESSURE: 4652000 99.1797 -58.9614 -31.9198 -138.27 -46.7296 37.0105 -63.2072 4.65604 -172.262 PRESSAVG: 4652000 -19.4526 11.0227 -9.04098 11.0227 19.7385 -8.52192 -9.04096 -8.52196 -11.8705 GPRESSAVG: 4652000 -19.5775 10.6794 -9.12615 11.3002 19.7059 -8.52043 -9.27025 -8.83753 -11.7395 TIMING: 4652000 CPU: 12725.7, 0.0025731/step Wall: 12725.7, 0.0025731/step, 0.248733 hours remaining, 210.429688 MB of memory in use. ENERGY: 4652000 585.4062 1775.2480 1700.2325 113.8230 -212388.2825 18215.5400 0.0000 0.0000 34602.6225 -155395.4103 300.0919 -189998.0327 -155298.4356 299.1468 -77.5133 -39.9374 562055.1501 -3.8615 -3.8704 LDB: ============= START OF LOAD BALANCING ============== 12729.7 LDB: ============== END OF LOAD BALANCING =============== 12729.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12729.7 LDB: ============= START OF LOAD BALANCING ============== 12730 LDB: Largest compute 5843 load 0.020083 is 16.9% of average load 0.119025 LDB: Average compute 0.001341 is 1.1% of average load 0.119025 LDB: TIME 12730 LOAD: AVG 0.119025 MAX 0.169 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 12730 LOAD: AVG 0.119025 MAX 0.169 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: TIME 12730 LOAD: AVG 0.119025 MAX 0.169 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.504 MB LDB: ============== END OF LOAD BALANCING =============== 12730 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12730 PRESSURE: 4653000 -453.789 -78.236 50.7423 -78.2367 -177.008 -3.87985 50.7427 -3.88019 -418.118 GPRESSURE: 4653000 -370.567 -32.2767 11.0582 -140.152 -226.254 -9.54463 126.938 -40.1739 -353.531 PRESSAVG: 4653000 64.7645 12.0109 15.7298 12.0109 3.89131 -15.4128 15.7298 -15.4128 -48.5675 GPRESSAVG: 4653000 64.9361 12.7398 15.6745 11.8165 3.66926 -15.64 15.5598 -14.9883 -48.6285 TIMING: 4653000 CPU: 12728.3, 0.00259247/step Wall: 12728.3, 0.00259247/step, 0.249886 hours remaining, 209.660156 MB of memory in use. ENERGY: 4653000 588.0573 1766.3562 1714.4225 92.2026 -211675.4643 17686.1330 0.0000 0.0000 34463.8572 -155364.4356 298.8884 -189828.2927 -155264.9318 298.6215 -349.6383 -316.7841 562241.4966 6.6961 6.6589 PRESSURE: 4654000 -195.001 165.651 145.018 165.652 -246.739 65.9523 145.019 65.9523 -136.204 GPRESSURE: 4654000 -146.279 66.8879 157.31 132.209 -178.469 -35.6414 175.617 159.884 -143.272 PRESSAVG: 4654000 -4.64838 1.946 4.74867 1.94601 12.7737 2.78616 4.74866 2.7862 -15.6463 GPRESSAVG: 4654000 -4.73831 1.87986 4.34327 2.03538 12.8386 3.25901 5.06754 2.58297 -15.684 TIMING: 4654000 CPU: 12730.9, 0.00258134/step Wall: 12730.9, 0.00258134/step, 0.248095 hours remaining, 209.660156 MB of memory in use. ENERGY: 4654000 586.2647 1756.9810 1729.3203 102.2696 -211900.3800 17810.8608 0.0000 0.0000 34396.5086 -155518.1750 298.3044 -189914.6836 -155425.3132 298.7427 -192.6482 -156.0069 561676.1443 -2.5070 -2.5279 PRESSURE: 4655000 -130.017 -92.3186 -130.424 -92.3192 83.7265 -12.9285 -130.426 -12.9281 46.6676 GPRESSURE: 4655000 -108.346 -17.8728 -114.647 -138.198 108.537 -99.21 -141.851 47.0508 105.202 PRESSAVG: 4655000 -13.3745 21.8781 -0.115995 21.8781 18.1715 -15.9706 -0.115992 -15.9706 2.15519 GPRESSAVG: 4655000 -13.2761 21.7936 0.23598 21.729 18.218 -16.4515 -0.343202 -15.9798 2.08343 TIMING: 4655000 CPU: 12733.4, 0.00257782/step Wall: 12733.4, 0.00257782/step, 0.247041 hours remaining, 209.660156 MB of memory in use. ENERGY: 4655000 608.0156 1834.9157 1700.3953 91.6452 -212446.2592 18169.3909 0.0000 0.0000 34512.5599 -155529.3365 299.3108 -190041.8964 -155436.5114 298.8437 0.1256 35.1314 560838.8715 2.3174 2.3418 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4655000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4655000 WRITING COORDINATES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4655000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4656000 -70.7767 21.2004 65.4672 21.2016 85.0921 -6.60353 65.4673 -6.60327 297.884 GPRESSURE: 4656000 7.46326 40.0045 55.6585 66.2318 86.3669 7.14555 144.364 -46.8603 314.938 PRESSAVG: 4656000 1.03024 -31.1823 -2.24295 -31.1823 16.2699 -7.86267 -2.24294 -7.86271 -1.92669 GPRESSAVG: 4656000 0.869648 -31.4228 -2.66852 -30.7793 16.1596 -7.09238 -1.83151 -8.1528 -1.65992 TIMING: 4656000 CPU: 12737.3, 0.00389324/step Wall: 12737.3, 0.00389324/step, 0.37202 hours remaining, 209.660156 MB of memory in use. ENERGY: 4656000 613.5166 1782.6513 1727.6886 103.6083 -212509.3895 18347.8924 0.0000 0.0000 34363.5119 -155570.5204 298.0182 -189934.0323 -155474.3048 298.8001 104.0664 136.2562 561210.3890 5.1245 5.1231 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 ============== 12741.6 LDB: Largest compute 5843 load 0.020657 is 17.4% of average load 0.119041 LDB: Average compute 0.001336 is 1.1% of average load 0.119041 LDB: TIME 12741.6 LOAD: AVG 0.119041 MAX 0.170354 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.238 MB LDB: TIME 12741.6 LOAD: AVG 0.119041 MAX 0.170354 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: TIME 12741.6 LOAD: AVG 0.119041 MAX 0.170354 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.309 MB LDB: ============== END OF LOAD BALANCING =============== 12741.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12741.6 PRESSURE: 4657000 -276.766 -24.6966 -80.3096 -24.6962 -24.8205 61.4571 -80.3099 61.4607 31.5908 GPRESSURE: 4657000 -208.924 -5.67073 -109.569 -67.3697 15.6601 75.9175 26.5256 91.2656 35.3443 PRESSAVG: 4657000 -6.49346 -6.05092 30.8321 -6.0509 -18.6465 -35.2457 30.8321 -35.2457 12.309 GPRESSAVG: 4657000 -6.24069 -5.79088 30.9868 -6.53977 -18.6581 -35.6748 30.7399 -35.4897 12.2111 TIMING: 4657000 CPU: 12739.9, 0.00261032/step Wall: 12739.9, 0.00261032/step, 0.248705 hours remaining, 210.488281 MB of memory in use. ENERGY: 4657000 582.5590 1762.4156 1750.0182 91.4478 -211914.3322 18071.7146 0.0000 0.0000 34726.9952 -154929.1817 301.1705 -189656.1770 -154825.9828 299.6777 -89.9987 -52.6397 561844.2286 -4.2770 -4.2292 PRESSURE: 4658000 -84.023 26.6356 -77.0467 26.636 -215.612 80.1819 -77.0467 80.1812 -293.09 GPRESSURE: 4658000 -88.1708 24.0263 -26.7592 -3.59621 -172.143 107.716 -99.662 29.9527 -228.1 PRESSAVG: 4658000 -2.91259 -10.3394 -6.44731 -10.3394 -11.2407 -0.77238 -6.44731 -0.772387 14.7872 GPRESSAVG: 4658000 -3.08421 -10.4041 -6.03928 -10.3296 -11.3212 -0.450222 -6.34198 -1.03542 14.9877 TIMING: 4658000 CPU: 12742.5, 0.00259246/step Wall: 12742.5, 0.00259246/step, 0.246284 hours remaining, 210.691406 MB of memory in use. ENERGY: 4658000 605.0649 1762.7459 1677.3721 96.0155 -211884.8158 17959.3147 0.0000 0.0000 34758.2386 -155026.0641 301.4415 -189784.3026 -154935.6107 299.8679 -197.5750 -162.8043 563117.8412 0.2113 0.1941 PRESSURE: 4659000 -30.5045 -67.484 126.296 -67.4854 -20.9837 -124.975 126.295 -124.975 -52.4571 GPRESSURE: 4659000 -32.8396 -76.3315 57.498 -25.1014 15.7296 -153.229 80.2871 -67.8864 3.10365 PRESSAVG: 4659000 -9.62442 -7.41536 5.11508 -7.4154 3.7427 -3.96969 5.11506 -3.9697 -8.47277 GPRESSAVG: 4659000 -9.46954 -7.10592 5.23778 -7.2892 3.78001 -3.885 4.90147 -3.39142 -8.67319 TIMING: 4659000 CPU: 12745.1, 0.0025821/step Wall: 12745.1, 0.0025821/step, 0.244582 hours remaining, 210.691406 MB of memory in use. ENERGY: 4659000 577.0437 1805.1107 1728.9899 97.7814 -212247.3857 18103.8772 0.0000 0.0000 34445.4787 -155489.1041 298.7291 -189934.5828 -155398.1647 299.3057 -34.6484 -4.6688 562181.8484 -4.7848 -4.7876 PRESSURE: 4660000 -24.3927 84.9923 -126.953 84.9933 -28.8145 -102.1 -126.952 -102.101 57.0679 GPRESSURE: 4660000 19.2003 23.8267 -103.724 54.2022 24.773 -135.893 -73.0511 -53.1103 65.4959 PRESSAVG: 4660000 -16.5224 -38.9289 17.0316 -38.9289 3.16726 -1.80068 17.0316 -1.80069 -1.42806 GPRESSAVG: 4660000 -16.4659 -39.3582 17.1674 -38.9005 3.13559 -2.39484 16.9048 -1.63597 -1.56323 TIMING: 4660000 CPU: 12747.7, 0.00257731/step Wall: 12747.7, 0.00257731/step, 0.243413 hours remaining, 210.691406 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: 4660000 601.6954 1759.9172 1717.9996 96.1147 -212612.5372 18418.6822 0.0000 0.0000 34575.5969 -155442.5312 299.8575 -190018.1281 -155342.1723 299.0416 1.2869 36.4897 560760.4052 -4.9277 -4.9645 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 ============== 12751.8 LDB: ============== END OF LOAD BALANCING =============== 12751.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12751.8 LDB: ============= START OF LOAD BALANCING ============== 12752.1 LDB: Largest compute 5843 load 0.021974 is 18.5% of average load 0.119051 LDB: Average compute 0.001349 is 1.1% of average load 0.119051 LDB: TIME 12752.1 LOAD: AVG 0.119051 MAX 0.168177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.234 MB LDB: TIME 12752.1 LOAD: AVG 0.119051 MAX 0.168177 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.438 MB LDB: TIME 12752.1 LOAD: AVG 0.119051 MAX 0.168177 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12752.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12752.1 PRESSURE: 4661000 0.391151 30.1656 110.006 30.1641 -27.1875 -70.7801 110.006 -70.7795 -166.308 GPRESSURE: 4661000 21.9385 46.3048 124.591 17.192 40.6193 -19.2472 43.7825 25.9317 -152.035 PRESSAVG: 4661000 5.01186 9.8244 4.78082 9.82443 -8.47309 -23.7253 4.78079 -23.7253 17.3801 GPRESSAVG: 4661000 4.95206 10.0463 4.7129 9.6404 -8.53501 -23.4282 5.21857 -24.0392 17.5175 TIMING: 4661000 CPU: 12750.4, 0.00268342/step Wall: 12750.4, 0.00268342/step, 0.252689 hours remaining, 211.460938 MB of memory in use. ENERGY: 4661000 578.1175 1786.3961 1732.8140 100.1880 -212156.4287 17986.5710 0.0000 0.0000 34654.1485 -155318.1934 300.5387 -189972.3419 -155217.1377 299.2775 -64.3681 -29.8256 561104.9581 4.6396 4.6448 PRESSURE: 4662000 -116.069 -4.97749 72.3428 -4.97827 82.6137 115.367 72.342 115.369 7.75133 GPRESSURE: 4662000 -80.4128 71.9314 117.793 -6.95088 117.717 110.49 76.976 144.508 48.7874 PRESSAVG: 4662000 -11.1921 -8.30229 -2.87536 -8.30227 10.1311 -14.5645 -2.87537 -14.5645 -10.6542 GPRESSAVG: 4662000 -11.3602 -8.46976 -2.97311 -8.1059 10.0063 -14.5828 -3.43132 -14.4335 -10.5383 TIMING: 4662000 CPU: 12753, 0.00260111/step Wall: 12753, 0.00260111/step, 0.244216 hours remaining, 211.664062 MB of memory in use. ENERGY: 4662000 597.2356 1768.6599 1718.0990 112.5859 -212138.0964 18194.6834 0.0000 0.0000 34546.7349 -155200.0976 299.6072 -189746.8325 -155103.6484 299.3147 -8.5680 28.6971 563506.1956 -3.9051 -3.9640 PRESSURE: 4663000 1.42514 105.25 38.9189 105.251 -249.481 -61.5119 38.9182 -61.5121 -156.775 GPRESSURE: 4663000 -3.18092 158.055 69.9741 94.2348 -178.418 2.07333 20.6563 -32.9357 -123.043 PRESSAVG: 4663000 3.42662 -29.8079 -11.9418 -29.8079 -38.2153 -31.4276 -11.9418 -31.4276 37.4639 GPRESSAVG: 4663000 3.3025 -29.6541 -12.1057 -30.0021 -38.0757 -31.7124 -11.234 -31.5204 37.4354 TIMING: 4663000 CPU: 12755.6, 0.00259714/step Wall: 12755.6, 0.00259714/step, 0.243121 hours remaining, 211.664062 MB of memory in use. ENERGY: 4663000 618.1302 1750.9945 1704.4985 91.2359 -211436.3189 17808.3300 0.0000 0.0000 34443.4645 -155019.6653 298.7116 -189463.1298 -154920.1406 300.2702 -134.9436 -101.5472 561084.7489 0.8917 0.8874 PRESSURE: 4664000 165.782 134.806 23.6014 134.806 -236.484 86.9813 23.6021 86.9827 115.189 GPRESSURE: 4664000 174.001 100.97 85.2792 139.197 -152.794 -3.71447 32.0335 92.6103 132.667 PRESSAVG: 4664000 -7.40706 3.57483 -16.6966 3.57484 -33.7602 -27.1982 -16.6966 -27.1982 14.7196 GPRESSAVG: 4664000 -7.28435 3.34119 -16.9507 3.78212 -33.8861 -26.7886 -16.6851 -27.2931 15.0371 TIMING: 4664000 CPU: 12758.2, 0.00257529/step Wall: 12758.2, 0.00257529/step, 0.240361 hours remaining, 211.664062 MB of memory in use. ENERGY: 4664000 618.7756 1770.1445 1720.3672 90.7772 -211937.8675 18269.7925 0.0000 0.0000 34516.6608 -154951.3497 299.3464 -189468.0105 -154847.7355 300.3800 14.8291 51.2911 563449.5507 -8.8159 -8.7111 LDB: ============= START OF LOAD BALANCING ============== 12762.2 LDB: ============== END OF LOAD BALANCING =============== 12762.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12762.2 LDB: ============= START OF LOAD BALANCING ============== 12762.4 LDB: Largest compute 5843 load 0.019360 is 16.3% of average load 0.119058 LDB: Average compute 0.001346 is 1.1% of average load 0.119058 LDB: TIME 12762.4 LOAD: AVG 0.119058 MAX 0.166314 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.945 MB LDB: TIME 12762.4 LOAD: AVG 0.119058 MAX 0.166314 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.023 MB LDB: TIME 12762.4 LOAD: AVG 0.119058 MAX 0.166314 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.023 MB LDB: ============== END OF LOAD BALANCING =============== 12762.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12762.4 PRESSURE: 4665000 191.94 -43.9375 6.05457 -43.9374 28.0725 134.25 6.05509 134.252 -173.807 GPRESSURE: 4665000 185.312 -69.9004 -9.66977 -96.5332 57.2022 176.596 19.3328 41.0478 -93.8448 PRESSAVG: 4665000 21.4339 -9.62059 -18.8029 -9.62055 -31.0389 -17.2832 -18.8029 -17.2832 -2.96001 GPRESSAVG: 4665000 21.2679 -9.50031 -18.5817 -9.67607 -31.0882 -17.8011 -18.9113 -17.3356 -3.02347 TIMING: 4665000 CPU: 12760.7, 0.00258966/step Wall: 12760.7, 0.00258966/step, 0.240982 hours remaining, 209.777344 MB of memory in use. ENERGY: 4665000 621.4358 1787.5389 1746.9127 105.3125 -211825.5242 18136.3004 0.0000 0.0000 34469.0506 -154958.9734 298.9335 -189428.0239 -154864.0627 300.2577 15.4018 49.5564 561405.2296 -4.1883 -4.2812 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 -133.393 15.8908 -28.9791 15.8895 146.588 110.177 -28.9796 110.176 -134.56 GPRESSURE: 4666000 -135.636 -21.3541 -92.3278 56.1574 192.571 114.357 5.25857 148.331 -88.6209 PRESSAVG: 4666000 -15.3096 -18.4188 1.63258 -18.4188 -13.3455 -19.1854 1.63255 -19.1854 15.0345 GPRESSAVG: 4666000 -15.537 -18.0703 1.98958 -18.4583 -13.4676 -18.5668 1.47571 -19.3594 15.2187 TIMING: 4666000 CPU: 12763.6, 0.00286312/step Wall: 12763.6, 0.00286312/step, 0.265634 hours remaining, 209.980469 MB of memory in use. ENERGY: 4666000 647.4101 1766.1690 1699.9715 103.0786 -212388.5852 18143.2971 0.0000 0.0000 34699.5978 -155329.0612 300.9329 -190028.6590 -155237.6180 300.0652 -40.4552 -10.5619 559315.2997 -4.5402 -4.5953 PRESSURE: 4667000 -177.764 57.4685 -29.8684 57.4697 -19.5301 39.7121 -29.8681 39.7124 -90.6578 GPRESSURE: 4667000 -113.24 76.0686 -46.3006 61.2002 -43.9698 112.226 47.3299 54.7599 -35.0071 PRESSAVG: 4667000 -13.4353 -29.4643 -16.6946 -29.4643 -8.83724 39.2509 -16.6946 39.2508 19.377 GPRESSAVG: 4667000 -13.5061 -29.869 -16.6674 -29.368 -8.91834 39.0098 -16.3743 39.354 19.4164 TIMING: 4667000 CPU: 12766.2, 0.00258118/step Wall: 12766.2, 0.00258118/step, 0.238759 hours remaining, 209.980469 MB of memory in use. ENERGY: 4667000 616.7465 1784.7159 1715.4230 109.9249 -212289.4932 18126.2752 0.0000 0.0000 34161.6131 -155774.7946 296.2672 -189936.4077 -155678.6870 298.9451 -95.9838 -64.0723 561725.4045 -0.9652 -1.0027 PRESSURE: 4668000 -143.163 -152.155 -5.71097 -152.155 -42.0785 -43.6027 -5.71061 -43.6009 40.2036 GPRESSURE: 4668000 -92.5713 -141.4 55.7911 -172.97 19.4243 -9.51951 -34.8107 -76.3329 34.1056 PRESSAVG: 4668000 21.9303 -14.2106 -12.6987 -14.2105 45.6819 -52.3128 -12.6988 -52.3128 -40.9919 GPRESSAVG: 4668000 21.8251 -13.8846 -12.5522 -14.4634 45.8891 -52.1941 -13.0789 -52.4017 -41.1233 TIMING: 4668000 CPU: 12768.8, 0.00258412/step Wall: 12768.8, 0.00258412/step, 0.238314 hours remaining, 209.980469 MB of memory in use. ENERGY: 4668000 604.6842 1830.0516 1721.4535 100.7378 -212547.0554 18225.7466 0.0000 0.0000 34334.4844 -155729.8973 297.7665 -190064.3817 -155642.4062 298.0163 -48.3461 -13.0138 561292.4141 8.8734 8.8636 LDB: ============= START OF LOAD BALANCING ============== 12772.8 LDB: ============== END OF LOAD BALANCING =============== 12772.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12772.8 LDB: ============= START OF LOAD BALANCING ============== 12773.1 LDB: Largest compute 5843 load 0.021639 is 18.2% of average load 0.119097 LDB: Average compute 0.001343 is 1.1% of average load 0.119097 LDB: TIME 12773.1 LOAD: AVG 0.119097 MAX 0.16681 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.918 MB LDB: TIME 12773.1 LOAD: AVG 0.119097 MAX 0.16681 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: TIME 12773.1 LOAD: AVG 0.119097 MAX 0.16681 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.121 MB LDB: ============== END OF LOAD BALANCING =============== 12773.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12773.1 PRESSURE: 4669000 149.514 -116.153 -127.994 -116.153 -127.299 79.9361 -127.994 79.9374 -255.901 GPRESSURE: 4669000 165.826 -66.8471 -103.234 -177.897 -54.9896 151.66 -71.1846 -57.9693 -242.978 PRESSAVG: 4669000 -11.1766 10.2148 -6.62614 10.2148 6.64543 -5.28782 -6.62613 -5.28775 0.982517 GPRESSAVG: 4669000 -11.0572 10.3023 -7.01416 10.4826 6.37153 -5.23387 -6.43415 -5.56176 0.813108 TIMING: 4669000 CPU: 12771.4, 0.00260283/step Wall: 12771.4, 0.00260283/step, 0.239316 hours remaining, 207.355469 MB of memory in use. ENERGY: 4669000 613.3896 1705.9709 1723.3718 100.0018 -212478.4918 18295.4727 0.0000 0.0000 34422.8871 -155617.3978 298.5331 -190040.2850 -155527.4002 298.2796 -77.8956 -44.0470 562059.6313 -1.1829 -1.2908 PRESSURE: 4670000 -2.97468 43.7118 -61.949 43.7124 -35.0017 70.1577 -61.9494 70.157 -77.5712 GPRESSURE: 4670000 19.1316 69.7799 -71.6317 -37.4238 20.5103 27.2329 -53.606 30.309 -48.9429 PRESSAVG: 4670000 13.9311 -5.64625 -39.8749 -5.64627 6.49131 15.8659 -39.8749 15.8659 -1.76798 GPRESSAVG: 4670000 13.5989 -5.82929 -39.9248 -6.38158 6.65881 15.577 -39.7428 15.7402 -1.71123 TIMING: 4670000 CPU: 12774, 0.00259729/step Wall: 12774, 0.00259729/step, 0.238085 hours remaining, 207.355469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4670000 603.0337 1757.0646 1697.9602 100.6190 -212630.6754 18292.5243 0.0000 0.0000 34233.8757 -155945.5979 296.8939 -190179.4737 -155849.5045 297.9066 -38.5159 -3.1003 560021.8049 6.2182 6.1822 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4670000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4670000 WRITING COORDINATES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4670000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4671000 124.243 36.6126 -82.2803 36.6132 -107.053 23.4912 -82.2803 23.49 -261.652 GPRESSURE: 4671000 142.365 45.5575 49.4768 54.7934 -86.5089 138.535 -167.924 -34.5397 -200.517 PRESSAVG: 4671000 17.0769 11.3498 2.44526 11.3498 -21.5276 13.7998 2.44527 13.7998 -19.4797 GPRESSAVG: 4671000 17.3167 11.4064 2.68831 11.9129 -22.024 13.6237 2.21474 13.8211 -19.2219 TIMING: 4671000 CPU: 12776.6, 0.00259826/step Wall: 12776.6, 0.00259826/step, 0.237452 hours remaining, 207.355469 MB of memory in use. ENERGY: 4671000 610.4022 1784.3162 1721.7918 102.6347 -212408.1279 18154.3201 0.0000 0.0000 34373.5240 -155661.1389 298.1050 -190034.6629 -155577.1197 298.0013 -81.4874 -48.2205 562298.7142 -7.9768 -7.9764 PRESSURE: 4672000 256.621 -33.2144 1.61526 -33.2153 -169.591 -25.8496 1.61489 -25.8491 112.014 GPRESSURE: 4672000 257.469 0.575419 -21.5289 -27.5704 -70.3406 41.8698 38.305 -95.3312 116.977 PRESSAVG: 4672000 -7.37213 7.33866 -17.7057 7.33866 -34.8772 -12.6784 -17.7057 -12.6784 27.8149 GPRESSAVG: 4672000 -7.20847 7.49905 -17.6 7.32537 -35.0136 -12.7164 -17.2084 -12.4014 27.7128 TIMING: 4672000 CPU: 12779.2, 0.00258493/step Wall: 12779.2, 0.00258493/step, 0.235516 hours remaining, 207.355469 MB of memory in use. ENERGY: 4672000 600.3740 1782.9598 1741.0773 97.7260 -212859.1862 18581.5273 0.0000 0.0000 34458.2578 -155597.2638 298.8399 -190055.5217 -155507.6530 298.7633 66.3479 101.3683 562419.3498 -4.8115 -4.8364 LDB: ============= START OF LOAD BALANCING ============== 12783.2 LDB: ============== END OF LOAD BALANCING =============== 12783.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12783.2 LDB: ============= START OF LOAD BALANCING ============== 12783.4 LDB: Largest compute 5843 load 0.020519 is 17.2% of average load 0.119042 LDB: Average compute 0.001342 is 1.1% of average load 0.119042 LDB: TIME 12783.4 LOAD: AVG 0.119042 MAX 0.166832 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 12783.4 LOAD: AVG 0.119042 MAX 0.166832 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: TIME 12783.4 LOAD: AVG 0.119042 MAX 0.166832 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.352 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12783.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12783.5 PRESSURE: 4673000 -83.9364 119.881 59.6267 119.881 -33.265 121.001 59.6268 121.001 -39.2039 GPRESSURE: 4673000 -82.3327 115.519 122.339 57.0789 64.2381 189.079 64.3328 34.3436 -55.0294 PRESSAVG: 4673000 17.051 -1.12778 -13.3398 -1.12775 13.0973 -4.15521 -13.3398 -4.15528 -16.3 GPRESSAVG: 4673000 16.7405 -1.28052 -13.1706 -1.17629 13.2517 -3.79683 -13.7892 -4.35789 -16.1073 TIMING: 4673000 CPU: 12781.7, 0.00259106/step Wall: 12781.7, 0.00259106/step, 0.235354 hours remaining, 209.976562 MB of memory in use. ENERGY: 4673000 600.2635 1761.4768 1723.4772 107.6823 -212193.5197 18137.8770 0.0000 0.0000 34730.7126 -155132.0303 301.2028 -189862.7429 -155036.4451 299.1084 -52.1351 -24.3747 560905.9669 4.6161 4.6283 PRESSURE: 4674000 -214.786 116.901 -123.324 116.899 -314.787 189.147 -123.324 189.147 -68.2191 GPRESSURE: 4674000 -151.924 133.376 -71.0154 56.4288 -325.671 174.334 -122.272 122.034 -8.18453 PRESSAVG: 4674000 -0.327783 -29.4335 13.5423 -29.4335 -8.53202 15.1048 13.5423 15.1049 5.50513 GPRESSAVG: 4674000 -0.458734 -28.7982 13.179 -29.6089 -8.64504 14.8223 13.7853 15.3465 5.57819 TIMING: 4674000 CPU: 12784.3, 0.00258407/step Wall: 12784.3, 0.00258407/step, 0.234002 hours remaining, 210.179688 MB of memory in use. ENERGY: 4674000 597.6156 1756.1808 1728.9529 92.0022 -211901.7326 17883.9703 0.0000 0.0000 34514.8005 -155328.2104 299.3302 -189843.0109 -155231.0752 299.7274 -199.2640 -161.9265 562678.5784 -1.1182 -1.1752 WRITING VELOCITIES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4675000 WRITING COORDINATES TO RESTART FILE AT STEP 4675000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4675000 -176.247 113.958 -77.2944 113.958 -46.1716 -10.3496 -77.2956 -10.3497 -171.991 GPRESSURE: 4675000 -109.174 31.3904 -166.271 158.993 -11.0141 93.3443 -21.1587 -56.5061 -165.977 PRESSAVG: 4675000 -24.5745 12.5355 -3.06248 12.5355 36.0676 1.43735 -3.06246 1.4374 8.85355 GPRESSAVG: 4675000 -24.4608 12.1094 -3.1547 12.818 36.0091 1.6401 -3.38312 1.36938 8.70083 TIMING: 4675000 CPU: 12787, 0.00268898/step Wall: 12787, 0.00268898/step, 0.242755 hours remaining, 210.179688 MB of memory in use. ENERGY: 4675000 595.8517 1729.6146 1731.4100 101.3266 -212106.0564 18030.1813 0.0000 0.0000 34482.1867 -155435.4853 299.0474 -189917.6721 -155344.0834 299.1181 -131.4700 -95.3886 561991.3349 6.7822 6.7497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4675000 PRESSURE: 4676000 80.3544 -44.428 -97.639 -44.4277 -63.3775 100.062 -97.6388 100.063 -44.4618 GPRESSURE: 4676000 115.904 -53.8281 -28.2686 26.4074 -44.3319 154.177 -73.1687 116.039 -5.29485 PRESSAVG: 4676000 -1.09703 16.8119 30.0895 16.8119 -1.18353 0.821022 30.0895 0.821026 4.1713 GPRESSAVG: 4676000 -1.30862 16.7642 30.5249 16.9275 -0.976698 0.696486 30.2121 1.02001 4.11331 TIMING: 4676000 CPU: 12789.6, 0.00258354/step Wall: 12789.6, 0.00258354/step, 0.232519 hours remaining, 210.179688 MB of memory in use. ENERGY: 4676000 570.1920 1718.6484 1716.9147 90.9209 -212612.5067 18427.0733 0.0000 0.0000 34472.3323 -155616.4252 298.9619 -190088.7575 -155522.2421 298.7223 -9.1616 22.0924 562475.1334 0.6302 0.6093 LDB: ============= START OF LOAD BALANCING ============== 12793.6 LDB: ============== END OF LOAD BALANCING =============== 12793.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12793.6 LDB: ============= START OF LOAD BALANCING ============== 12793.9 LDB: Largest compute 5843 load 0.021057 is 17.7% of average load 0.119200 LDB: Average compute 0.001347 is 1.1% of average load 0.119200 LDB: TIME 12793.9 LOAD: AVG 0.1192 MAX 0.166953 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.52 MB LDB: TIME 12793.9 LOAD: AVG 0.1192 MAX 0.166953 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.52 MB LDB: TIME 12793.9 LOAD: AVG 0.1192 MAX 0.166953 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12793.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12793.9 PRESSURE: 4677000 27.8921 -92.4455 98.5768 -92.4454 30.8238 -189.073 98.5784 -189.072 72.2124 GPRESSURE: 4677000 33.7395 -178.004 151.139 9.2942 102.244 -141.718 48.5036 -259.523 91.9153 PRESSAVG: 4677000 8.63495 -15.2847 -3.23328 -15.2848 7.87163 12.2695 -3.23331 12.2695 -26.3599 GPRESSAVG: 4677000 8.49097 -15.4432 -3.72217 -15.0678 7.91955 12.825 -3.22759 11.8454 -26.1964 TIMING: 4677000 CPU: 12792.2, 0.00259271/step Wall: 12792.2, 0.00259271/step, 0.232623 hours remaining, 207.867188 MB of memory in use. ENERGY: 4677000 594.0856 1764.1577 1712.1294 102.0293 -212838.3418 18442.0506 0.0000 0.0000 34326.3736 -155897.5155 297.6961 -190223.8891 -155800.9658 298.4953 43.6428 75.9663 562702.2341 -3.2844 -3.2620 PRESSURE: 4678000 51.2007 6.61599 26.351 6.61638 -255.066 -210.192 26.3509 -210.192 54.0965 GPRESSURE: 4678000 70.6572 53.1089 -27.2752 -12.139 -220.548 -289.229 6.30847 -165.43 115.376 PRESSAVG: 4678000 -7.1013 17.3036 -4.99357 17.3036 21.8734 -8.02948 -4.99359 -8.02951 -1.05327 GPRESSAVG: 4678000 -6.84212 17.8773 -4.42939 17.044 21.8314 -8.35027 -5.4879 -7.58708 -0.845624 TIMING: 4678000 CPU: 12794.8, 0.00257754/step Wall: 12794.8, 0.00257754/step, 0.230547 hours remaining, 207.867188 MB of memory in use. ENERGY: 4678000 629.8137 1792.0018 1725.7291 94.3914 -212411.7752 18284.1258 0.0000 0.0000 34276.4308 -155609.2826 297.2630 -189885.7134 -155518.4814 298.2365 -49.9230 -11.5051 562844.2263 4.5730 4.7146 PRESSURE: 4679000 -291.549 77.4481 -219.793 77.4479 -245.81 -32.6309 -219.792 -32.6315 -590.826 GPRESSURE: 4679000 -279.751 90.5668 -260.445 53.7331 -232.446 -2.92757 -191.669 -31.1984 -512.734 PRESSAVG: 4679000 16.3503 6.14738 1.16976 6.14742 -9.3551 -9.18515 1.16973 -9.18521 -12.286 GPRESSAVG: 4679000 16.7541 6.09611 1.04628 6.04846 -9.42564 -8.92721 1.51936 -9.52918 -12.4345 TIMING: 4679000 CPU: 12797.3, 0.00257564/step Wall: 12797.3, 0.00257564/step, 0.229661 hours remaining, 207.867188 MB of memory in use. ENERGY: 4679000 604.2357 1768.7883 1751.9213 102.2966 -211805.4708 17688.6444 0.0000 0.0000 34307.8455 -155581.7389 297.5354 -189889.5844 -155487.1297 298.4816 -376.0619 -341.6437 561959.4544 -1.7636 -1.7020 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4680000 WRITING COORDINATES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4680000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4680000 93.605 34.8882 93.7336 34.8871 37.1173 -13.0043 93.7333 -13.0042 82.2503 GPRESSURE: 4680000 122.057 75.5657 40.9362 9.90592 77.567 5.06914 75.9478 -85.9373 110.96 PRESSAVG: 4680000 27.0186 24.0841 9.915 24.0841 -1.484 -6.49849 9.915 -6.49844 -6.42749 GPRESSAVG: 4680000 26.6073 23.9386 9.67492 24.2729 -1.18337 -6.64556 9.95276 -6.10395 -6.39187 TIMING: 4680000 CPU: 12800, 0.00263572/step Wall: 12800, 0.00263572/step, 0.234287 hours remaining, 207.867188 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: 4680000 603.0695 1783.8335 1750.0248 101.7943 -212527.6645 18503.7004 0.0000 0.0000 34674.6045 -155110.6375 300.7162 -189785.2420 -155015.3330 299.2042 70.9909 103.5282 564063.8395 6.3690 6.3440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4680000 LDB: ============= START OF LOAD BALANCING ============== 12804 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12804 LDB: =============== DONE WITH MIGRATION ================ 12804 LDB: ============= START OF LOAD BALANCING ============== 12804.3 LDB: Largest compute 5843 load 0.020627 is 17.3% of average load 0.119066 LDB: Average compute 0.001344 is 1.1% of average load 0.119066 LDB: TIME 12804.3 LOAD: AVG 0.119066 MAX 0.168543 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 12804.3 LOAD: AVG 0.119066 MAX 0.168543 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: TIME 12804.3 LOAD: AVG 0.119066 MAX 0.168543 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12804.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12804.3 PRESSURE: 4681000 -75.4888 49.6495 271.178 49.6498 -8.40339 100.819 271.179 100.819 -205.013 GPRESSURE: 4681000 -57.1926 45.911 209.02 35.0138 -54.1345 128.569 296.839 139.94 -89.0109 PRESSAVG: 4681000 42.8911 6.71308 -2.75608 6.71309 -29.2377 3.92022 -2.75608 3.9202 -18.8094 GPRESSAVG: 4681000 43.2939 6.35552 -2.9108 7.13069 -28.8589 4.16843 -2.43078 3.93572 -19.2414 TIMING: 4681000 CPU: 12802.6, 0.00259672/step Wall: 12802.6, 0.00259672/step, 0.230098 hours remaining, 211.460938 MB of memory in use. ENERGY: 4681000 613.5079 1742.3491 1741.8712 84.7449 -211893.8896 18091.3760 0.0000 0.0000 34618.7936 -155001.2468 300.2321 -189620.0404 -154917.6706 299.7781 -96.3019 -66.7793 561899.5092 -1.7186 -1.6021 PRESSURE: 4682000 189.283 31.9448 -25.8436 31.9442 272.932 -145.146 -25.8436 -145.146 208.393 GPRESSURE: 4682000 258.563 87.6437 14.6852 103.076 269.928 -169.189 -4.52558 -107.996 235.15 PRESSAVG: 4682000 2.32145 2.62901 -19.6493 2.62901 -10.8151 20.7115 -19.6493 20.7115 4.42706 GPRESSAVG: 4682000 2.3019 3.08559 -19.6054 2.79751 -11.2095 19.8544 -19.7716 20.6446 4.86281 TIMING: 4682000 CPU: 12805.2, 0.0025794/step Wall: 12805.2, 0.0025794/step, 0.227847 hours remaining, 211.660156 MB of memory in use. ENERGY: 4682000 607.6823 1779.4170 1716.0986 100.5934 -212820.5690 18673.3562 0.0000 0.0000 34960.3828 -154983.0386 303.1946 -189943.4214 -154892.2423 300.0216 223.5360 254.5472 560983.6683 -1.3555 -1.3483 PRESSURE: 4683000 -209.062 38.7291 -34.1645 38.7286 -122.201 -19.0527 -34.1651 -19.0533 196.666 GPRESSURE: 4683000 -188.421 51.943 -35.6519 46.9318 -88.4355 -42.5083 -51.6968 -115.101 238.183 PRESSAVG: 4683000 -38.7292 -8.20303 6.70723 -8.203 42.8927 -46.0533 6.70716 -46.0532 9.64055 GPRESSAVG: 4683000 -38.731 -8.40394 6.62588 -8.34609 43.3251 -45.5593 6.97817 -46.1684 9.41135 TIMING: 4683000 CPU: 12807.7, 0.0025847/step Wall: 12807.7, 0.0025847/step, 0.227597 hours remaining, 211.660156 MB of memory in use. ENERGY: 4683000 603.4130 1768.0446 1735.1241 94.8991 -212200.9790 18114.4296 0.0000 0.0000 34641.3324 -155243.7361 300.4276 -189885.0685 -155147.2854 300.5027 -44.8657 -12.8913 562203.8263 4.6014 4.6685 PRESSURE: 4684000 234.571 -22.8358 77.7724 -22.8377 -285.607 55.8054 77.7718 55.8071 71.4406 GPRESSURE: 4684000 241.298 -19.4747 40.1189 19.7968 -240.205 28.3885 156.566 64.23 120.259 PRESSAVG: 4684000 -22.8872 23.0108 -6.60174 23.0107 11.9353 5.98451 -6.60175 5.98454 15.8433 GPRESSAVG: 4684000 -22.6864 22.9442 -6.50894 23.1381 11.7478 5.96955 -7.33441 6.29992 16.0145 TIMING: 4684000 CPU: 12810.3, 0.00257991/step Wall: 12810.3, 0.00257991/step, 0.226459 hours remaining, 211.660156 MB of memory in use. ENERGY: 4684000 578.4244 1791.0586 1763.5727 104.0929 -212576.2318 18381.5029 0.0000 0.0000 34371.9799 -155585.6005 298.0916 -189957.5804 -155488.2114 299.1091 6.8015 40.4508 562282.5867 1.6305 1.6920 LDB: ============= START OF LOAD BALANCING ============== 12814.4 LDB: ============== END OF LOAD BALANCING =============== 12814.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12814.4 LDB: ============= START OF LOAD BALANCING ============== 12814.6 LDB: Largest compute 5843 load 0.020312 is 17.1% of average load 0.119101 LDB: Average compute 0.001345 is 1.1% of average load 0.119101 LDB: TIME 12814.6 LOAD: AVG 0.119101 MAX 0.167825 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.152 MB LDB: TIME 12814.6 LOAD: AVG 0.119101 MAX 0.167825 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.152 MB LDB: TIME 12814.6 LOAD: AVG 0.119101 MAX 0.167825 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.152 MB LDB: ============== END OF LOAD BALANCING =============== 12814.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12814.6 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: 4685000 151.401 66.1479 64.8606 66.1481 -90.9073 -120.11 64.8617 -120.109 -250.448 GPRESSURE: 4685000 136.288 195.439 137.493 -27.9151 -42.2056 -195.486 26.5136 42.3698 -185.721 PRESSAVG: 4685000 7.04655 3.69474 8.12616 3.69476 15.8793 14.5736 8.12614 14.5736 -6.80617 GPRESSAVG: 4685000 6.68795 3.75488 7.74157 3.59692 15.8454 14.5866 8.45227 14.5417 -6.684 TIMING: 4685000 CPU: 12812.9, 0.00260194/step Wall: 12812.9, 0.00260194/step, 0.22767 hours remaining, 207.867188 MB of memory in use. ENERGY: 4685000 585.1014 1767.5427 1743.2503 97.0558 -212692.4807 18376.7441 0.0000 0.0000 34598.3841 -155524.4023 300.0551 -190122.7864 -155444.6308 298.5814 -63.3178 -30.5462 563491.4493 5.3732 5.2831 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4685000 PRESSURE: 4686000 161.454 -27.6082 -5.28125 -27.6077 -109.514 40.4403 -5.2806 40.4396 -88.9392 GPRESSURE: 4686000 168.451 -8.75946 80.6891 -53.2929 -40.5242 24.941 -17.4713 123.7 -64.6432 PRESSAVG: 4686000 -13.9564 30.6576 -19.6825 30.6576 13.6842 18.6475 -19.6825 18.6474 3.47411 GPRESSAVG: 4686000 -13.9635 30.7593 -19.54 30.5633 13.8255 18.5927 -19.8564 18.9745 3.11221 TIMING: 4686000 CPU: 12838.7, 0.0257699/step Wall: 12838.7, 0.0257699/step, 2.24771 hours remaining, 207.867188 MB of memory in use. ENERGY: 4686000 604.9679 1774.8835 1747.0638 99.3572 -212294.5612 18355.6932 0.0000 0.0000 34592.4613 -155120.1343 300.0038 -189712.5956 -155027.8340 299.4205 -12.3332 21.0946 562850.8001 1.0673 0.9914 PRESSURE: 4687000 -103.196 -44.8534 147.479 -44.8537 -69.0636 -20.0674 147.481 -20.0668 -13.2039 GPRESSURE: 4687000 -41.2595 -44.3726 135.312 -52.8685 -31.7453 15.2729 111.006 -81.5862 -14.4814 PRESSAVG: 4687000 -26.9953 16.4287 -0.950956 16.4286 -17.8008 -20.2705 -0.950982 -20.2706 47.7487 GPRESSAVG: 4687000 -27.0857 16.3348 -0.589901 16.2415 -18.1796 -20.4481 -1.34427 -20.6331 48.1605 TIMING: 4687000 CPU: 12841.3, 0.00258207/step Wall: 12841.3, 0.00258207/step, 0.224496 hours remaining, 207.867188 MB of memory in use. ENERGY: 4687000 593.5210 1769.2877 1715.2538 113.3932 -212617.6322 18283.2051 0.0000 0.0000 34567.2017 -155575.7696 299.7847 -190142.9713 -155480.9997 299.1614 -61.8213 -29.1621 561325.9519 0.9842 0.9651 PRESSURE: 4688000 -56.8638 -119.401 10.3014 -119.402 -176.81 -58.359 10.301 -58.3605 -3.05437 GPRESSURE: 4688000 22.2972 -102.477 -29.1411 -85.0022 -173.151 5.93505 41.3475 -31.6597 15.4732 PRESSAVG: 4688000 -25.4846 -25.4757 20.0943 -25.4758 4.96521 34.2396 20.0943 34.2396 16.2762 GPRESSAVG: 4688000 -25.2669 -25.4542 19.5436 -25.3628 5.10329 34.326 20.5027 34.4414 15.8933 TIMING: 4688000 CPU: 12843.9, 0.00258764/step Wall: 12843.9, 0.00258764/step, 0.224262 hours remaining, 207.867188 MB of memory in use. ENERGY: 4688000 589.4809 1817.9440 1754.0168 105.1719 -212377.9152 18364.8239 0.0000 0.0000 34400.2156 -155346.2622 298.3365 -189746.4777 -155246.4893 299.0185 -78.9095 -45.1267 563474.5562 -1.4144 -1.4235 LDB: ============= START OF LOAD BALANCING ============== 12847.9 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 12847.9 LDB: =============== DONE WITH MIGRATION ================ 12847.9 LDB: ============= START OF LOAD BALANCING ============== 12848.2 LDB: Largest compute 5843 load 0.022720 is 19.1% of average load 0.119167 LDB: Average compute 0.001347 is 1.1% of average load 0.119167 LDB: TIME 12848.2 LOAD: AVG 0.119167 MAX 0.169177 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 12848.2 LOAD: AVG 0.119167 MAX 0.169177 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: TIME 12848.2 LOAD: AVG 0.119167 MAX 0.169177 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.379 MB LDB: ============== END OF LOAD BALANCING =============== 12848.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12848.2 PRESSURE: 4689000 -340.996 -275.197 21.3347 -275.198 -330.578 2.50054 21.3347 2.50154 -177.161 GPRESSURE: 4689000 -329.453 -269.417 77.6579 -252.87 -317.337 46.2572 -57.8778 11.2891 -113.266 PRESSAVG: 4689000 -17.4432 -19.338 17.8519 -19.338 -1.18384 7.91611 17.8519 7.91611 5.00835 GPRESSAVG: 4689000 -17.793 -19.5224 18.0395 -19.2318 -1.11339 8.22079 17.4535 7.54631 5.17673 TIMING: 4689000 CPU: 12846.5, 0.00260468/step Wall: 12846.5, 0.00260468/step, 0.225015 hours remaining, 209.777344 MB of memory in use. ENERGY: 4689000 616.9108 1803.8592 1743.8173 91.3522 -212196.9925 17962.9722 0.0000 0.0000 34668.5178 -155309.5629 300.6634 -189978.0807 -155214.3714 299.4416 -282.9117 -253.3518 561925.8436 -4.5396 -4.5766 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4690000 WRITING COORDINATES TO RESTART FILE AT STEP 4690000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4690000 111.898 116.275 -144.609 116.275 -114.747 21.4851 -144.609 21.4858 -5.02115 GPRESSURE: 4690000 101.835 55.5567 -121.432 139.793 -92.9552 -66.9218 -197.254 23.4636 84.1054 PRESSAVG: 4690000 -10.7056 2.5405 -5.27425 2.54048 -8.68144 -6.92298 -5.27422 -6.92297 4.16038 GPRESSAVG: 4690000 -10.5579 2.77476 -5.43061 2.67536 -8.78776 -7.23019 -4.79487 -7.1903 4.04745 TIMING: 4690000 CPU: 12849.1, 0.00260205/step Wall: 12849.1, 0.00260205/step, 0.224066 hours remaining, 209.910156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4690000 616.4893 1758.9964 1724.5954 98.2503 -212073.4398 18245.8049 0.0000 0.0000 34251.6065 -155377.6969 297.0477 -189629.3034 -155287.3980 299.5220 -2.6232 30.9949 561094.5883 -5.0756 -5.0994 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4690000 WRITING VELOCITIES TO RESTART FILE AT STEP 4690000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4691000 39.33 -29.6147 26.3539 -29.6148 -70.0945 -90.0894 26.3533 -90.0887 198.799 GPRESSURE: 4691000 124.946 -109.043 -79.7568 -82.7342 -32.4762 -38.2072 29.2075 -21.6584 167.552 PRESSAVG: 4691000 8.01771 -8.55509 14.1842 -8.55511 -12.5707 24.618 14.1842 24.618 16.7344 GPRESSAVG: 4691000 8.3289 -9.08725 14.4487 -8.49266 -12.7708 24.9003 13.9355 24.7453 16.7549 TIMING: 4691000 CPU: 12851.7, 0.00259292/step Wall: 12851.7, 0.00259292/step, 0.222559 hours remaining, 209.910156 MB of memory in use. ENERGY: 4691000 628.9052 1780.2919 1734.9036 113.8714 -212268.5216 18321.6651 0.0000 0.0000 34256.7109 -155432.1736 297.0920 -189688.8846 -155340.7032 299.3285 56.0114 86.6737 561484.5944 4.0605 4.1043 PRESSURE: 4692000 87.8346 27.9374 182.679 27.9378 -371.832 78.8476 182.679 78.8481 -242.673 GPRESSURE: 4692000 127.866 43.5816 187.219 -13.8336 -304.728 77.2857 160.672 121.827 -235.533 PRESSAVG: 4692000 23.5276 18.2348 4.71823 18.2348 0.670846 0.0861019 4.7182 0.0860759 -17.843 GPRESSAVG: 4692000 23.7574 18.276 4.92624 17.8668 1.04541 0.338017 4.40086 -0.127075 -18.3259 TIMING: 4692000 CPU: 12854.2, 0.00258523/step Wall: 12854.2, 0.00258523/step, 0.221181 hours remaining, 209.910156 MB of memory in use. ENERGY: 4692000 586.2937 1767.6681 1725.2885 105.8767 -211961.6635 17948.6742 0.0000 0.0000 34355.7770 -155472.0854 297.9511 -189827.8624 -155374.7505 299.1498 -175.5569 -137.4647 561057.7069 2.1185 2.1590 LDB: ============= START OF LOAD BALANCING ============== 12858.3 LDB: ============== END OF LOAD BALANCING =============== 12858.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12858.3 LDB: ============= START OF LOAD BALANCING ============== 12858.5 LDB: Largest compute 5843 load 0.020707 is 17.4% of average load 0.119080 LDB: Average compute 0.001343 is 1.1% of average load 0.119080 LDB: TIME 12858.5 LOAD: AVG 0.11908 MAX 0.166237 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.504 MB LDB: TIME 12858.5 LOAD: AVG 0.11908 MAX 0.166237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: TIME 12858.5 LOAD: AVG 0.11908 MAX 0.166237 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.711 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12858.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12858.5 PRESSURE: 4693000 -107.118 11.456 -154.551 11.4552 76.3422 -241.744 -154.552 -241.743 -238.777 GPRESSURE: 4693000 -64.7302 17.7141 -179.07 24.6005 95.8442 -192.87 -194.845 -228.355 -204.307 PRESSAVG: 4693000 13.8408 -14.3651 -5.79364 -14.3651 -6.57468 4.20253 -5.79365 4.20254 -26.8716 GPRESSAVG: 4693000 13.6142 -14.3819 -5.63897 -14.6305 -6.60485 4.54128 -5.36079 4.09306 -26.4999 TIMING: 4693000 CPU: 12856.8, 0.00259832/step Wall: 12856.8, 0.00259832/step, 0.221579 hours remaining, 210.238281 MB of memory in use. ENERGY: 4693000 595.3892 1742.8400 1710.5260 94.1975 -212049.6220 17992.6830 0.0000 0.0000 34568.1503 -155345.8361 299.7929 -189913.9864 -155254.6873 299.0819 -89.8511 -57.7310 560798.7820 -6.5351 -6.4969 PRESSURE: 4694000 -221.514 46.5208 97.702 46.522 -138.133 -103.847 97.7029 -103.846 18.4703 GPRESSURE: 4694000 -194.233 -9.49958 30.3672 33.8952 -104.201 -18.958 141.14 -139.718 53.1677 PRESSAVG: 4694000 0.169328 15.3882 20.964 15.3882 -10.6381 1.2489 20.964 1.24884 42.6566 GPRESSAVG: 4694000 0.359745 15.536 21.0996 15.5423 -10.4739 1.044 20.9177 1.83029 42.4371 TIMING: 4694000 CPU: 12859.4, 0.0025814/step Wall: 12859.4, 0.0025814/step, 0.219419 hours remaining, 210.308594 MB of memory in use. ENERGY: 4694000 582.2782 1803.9855 1744.5122 110.8682 -211958.1563 18047.7750 0.0000 0.0000 34658.9131 -155009.8241 300.5801 -189668.7372 -154915.0553 299.4982 -113.7253 -81.7555 561885.9533 10.7293 10.7743 PRESSURE: 4695000 -231.448 -143.035 -41.9268 -143.034 -98.1815 33.1365 -41.9282 33.1373 27.4568 GPRESSURE: 4695000 -193.212 -264.886 18.3069 -78.8634 -11.0725 64.1714 -45.9844 66.0994 13.1408 PRESSAVG: 4695000 -34.039 -30.9288 23.5688 -30.9288 9.58353 10.0157 23.5689 10.0157 3.54525 GPRESSAVG: 4695000 -34.0258 -31.6906 23.2289 -30.2712 9.39957 9.99239 23.8213 9.65828 3.89744 TIMING: 4695000 CPU: 12862, 0.00259779/step Wall: 12862, 0.00259779/step, 0.22009 hours remaining, 210.308594 MB of memory in use. ENERGY: 4695000 594.8381 1745.8285 1726.3158 106.2801 -212213.1995 18200.7470 0.0000 0.0000 34600.3886 -155238.8014 300.0725 -189839.1899 -155141.5400 299.8766 -100.7243 -63.7147 561718.3772 -6.9701 -6.9096 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4695000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4695000 WRITING COORDINATES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4695000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4696000 -216.374 -99.8982 56.8514 -99.8978 -221.406 -22.4421 56.851 -22.4427 -141.955 GPRESSURE: 4696000 -201.112 -116.235 157.121 -68.7777 -172.31 -48.5702 -28.3223 -55.2458 -102.426 PRESSAVG: 4696000 -29.102 -13.8247 0.778461 -13.8247 31.5985 6.02252 0.77845 6.02253 -16.6037 GPRESSAVG: 4696000 -29.3339 -12.8058 1.16827 -14.334 31.5337 6.28317 0.430629 6.00971 -16.7487 TIMING: 4696000 CPU: 12864.7, 0.0026595/step Wall: 12864.7, 0.0026595/step, 0.22458 hours remaining, 210.308594 MB of memory in use. ENERGY: 4696000 577.6457 1847.0067 1708.3112 105.8669 -211842.6414 17961.5018 0.0000 0.0000 34307.4020 -155334.9071 297.5316 -189642.3092 -155242.8759 299.0101 -193.2450 -158.6162 562307.0800 -4.7024 -4.8496 LDB: ============= START OF LOAD BALANCING ============== 12868.7 LDB: ============== END OF LOAD BALANCING =============== 12868.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12868.7 LDB: ============= START OF LOAD BALANCING ============== 12869 LDB: Largest compute 5843 load 0.020812 is 17.5% of average load 0.119123 LDB: Average compute 0.001342 is 1.1% of average load 0.119123 LDB: TIME 12869 LOAD: AVG 0.119123 MAX 0.166553 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 12869 LOAD: AVG 0.119123 MAX 0.166553 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: TIME 12869 LOAD: AVG 0.119123 MAX 0.166553 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: ============== END OF LOAD BALANCING =============== 12869 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12869 PRESSURE: 4697000 -276.647 -42.3509 -56.2839 -42.3515 197.471 -108.542 -56.2843 -108.543 176.699 GPRESSURE: 4697000 -241.702 47.3169 4.92373 -99.6261 212.178 -105.305 -20.4855 -57.3564 241.6 PRESSAVG: 4697000 16.5885 2.35742 -12.6306 2.3574 4.43155 -1.62274 -12.6306 -1.62279 -5.45488 GPRESSAVG: 4697000 16.7309 2.2953 -13.1774 1.92878 4.43924 -2.33958 -12.3977 -1.12604 -5.81198 TIMING: 4697000 CPU: 12867.3, 0.00259553/step Wall: 12867.3, 0.00259553/step, 0.218457 hours remaining, 208.890625 MB of memory in use. ENERGY: 4697000 621.0037 1748.5930 1726.6865 91.4902 -212673.0483 18483.2948 0.0000 0.0000 34463.8195 -155538.1605 298.8881 -190001.9800 -155444.7542 299.3375 32.5076 70.6920 560922.3687 5.1884 5.1194 PRESSURE: 4698000 -312.451 83.0904 -127.026 83.0912 -202.688 -62.9462 -127.024 -62.9449 -291.23 GPRESSURE: 4698000 -237.601 59.3587 -152.891 118.349 -219.914 -99.4337 -70.3796 -65.6543 -242.71 PRESSAVG: 4698000 27.9191 -11.027 -22.1858 -11.027 -14.79 -2.37493 -22.1858 -2.37494 -8.81564 GPRESSAVG: 4698000 27.6917 -11.1726 -22.4423 -11.0716 -14.7681 -2.34807 -21.8172 -2.8404 -8.55417 TIMING: 4698000 CPU: 12869.9, 0.00259122/step Wall: 12869.9, 0.00259122/step, 0.217375 hours remaining, 208.890625 MB of memory in use. ENERGY: 4698000 589.5323 1781.4189 1713.8398 92.1906 -212390.8348 17992.9333 0.0000 0.0000 34439.5590 -155781.3609 298.6777 -190220.9199 -155688.1263 298.4354 -268.7897 -233.4085 561751.2949 1.4378 1.4565 PRESSURE: 4699000 -84.2302 51.8413 32.8804 51.8413 59.475 8.57302 32.8802 8.57361 -366.434 GPRESSURE: 4699000 -34.4157 35.303 -15.4842 6.78706 93.5547 75.7985 132.469 13.9823 -355.403 PRESSAVG: 4699000 -19.5226 -33.7811 -16.1273 -33.7811 28.6161 4.34482 -16.1273 4.34485 -5.3708 GPRESSAVG: 4699000 -19.2166 -34.1596 -15.8919 -33.3943 28.7 4.49341 -15.98 4.70762 -5.76774 TIMING: 4699000 CPU: 12872.5, 0.00258311/step Wall: 12872.5, 0.00258311/step, 0.215976 hours remaining, 208.890625 MB of memory in use. ENERGY: 4699000 614.9901 1734.2747 1743.0383 107.4027 -212543.7533 18279.2892 0.0000 0.0000 34483.2224 -155581.5360 299.0564 -190064.7584 -155486.9617 298.2288 -130.3965 -98.7547 564006.6781 1.2409 1.2385 PRESSURE: 4700000 -149.301 -103.663 -23.9723 -103.662 -5.90636 73.6549 -23.9713 73.6552 -114.02 GPRESSURE: 4700000 -86.4414 -127.819 -102.548 -157.585 -11.6529 166.886 32.4838 37.3928 -72.7006 PRESSAVG: 4700000 12.974 -14.5065 36.2012 -14.5065 5.00168 -21.8037 36.2012 -21.8037 -23.5151 GPRESSAVG: 4700000 12.7497 -13.9567 35.8629 -14.9711 5.04439 -22.1037 35.9979 -21.6844 -23.2273 TIMING: 4700000 CPU: 12875, 0.00258994/step Wall: 12875, 0.00258994/step, 0.215829 hours remaining, 208.890625 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: 4700000 603.8565 1819.9867 1733.9716 107.2871 -212952.8849 18454.4012 0.0000 0.0000 34325.0358 -155908.3459 297.6845 -190233.3817 -155814.9400 297.9917 -89.7424 -56.9316 562247.3220 -1.8465 -1.8111 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 ============== 12879.9 LDB: ============== END OF LOAD BALANCING =============== 12879.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12879.9 LDB: ============= START OF LOAD BALANCING ============== 12880.2 LDB: Largest compute 5843 load 0.022859 is 19.2% of average load 0.119143 LDB: Average compute 0.001346 is 1.1% of average load 0.119143 LDB: TIME 12880.2 LOAD: AVG 0.119143 MAX 0.168317 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 12880.2 LOAD: AVG 0.119143 MAX 0.168317 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: TIME 12880.2 LOAD: AVG 0.119143 MAX 0.168317 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.891 MB LDB: ============== END OF LOAD BALANCING =============== 12880.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12880.2 PRESSURE: 4701000 34.9761 -103.941 -105.309 -103.943 -184.305 -70.5355 -105.309 -70.5354 -53.5678 GPRESSURE: 4701000 85.945 -72.6036 -124.261 -127.349 -156.134 -98.3416 -56.1572 -5.27096 -30.714 PRESSAVG: 4701000 9.47642 -0.312381 -4.82193 -0.312372 8.61958 -10.1189 -4.82195 -10.1189 -33.7839 GPRESSAVG: 4701000 9.58379 -0.580078 -4.99752 -0.254881 8.71749 -9.60092 -4.8201 -10.4947 -33.7901 TIMING: 4701000 CPU: 12878.5, 0.00345919/step Wall: 12878.5, 0.0034592/step, 0.287305 hours remaining, 209.402344 MB of memory in use. ENERGY: 4701000 586.8088 1784.1790 1722.4790 93.1955 -212646.9393 18242.0154 0.0000 0.0000 34397.1075 -155821.1542 298.3096 -190218.2617 -155741.6639 298.1254 -67.6323 -33.6344 562299.3736 -5.2293 -5.1630 PRESSURE: 4702000 96.7616 60.9354 -67.5659 60.9355 359.091 -25.3645 -67.5651 -25.3638 -69.3235 GPRESSURE: 4702000 133.427 72.8747 -99.8124 138.622 400.357 -20.015 38.1397 -68.7407 -51.8913 PRESSAVG: 4702000 17.1778 -8.04675 -0.842224 -8.04677 -1.73012 -9.07816 -0.842222 -9.07809 11.2783 GPRESSAVG: 4702000 16.9394 -7.52047 -0.436402 -8.36827 -1.50036 -9.13488 -0.785027 -8.64556 11.4409 TIMING: 4702000 CPU: 12881.1, 0.00258469/step Wall: 12881.1, 0.00258469/step, 0.213955 hours remaining, 209.605469 MB of memory in use. ENERGY: 4702000 598.3834 1768.6518 1727.2797 101.2557 -213150.8069 18649.4173 0.0000 0.0000 34562.8962 -155742.9228 299.7474 -190305.8190 -155647.8242 298.1708 128.8430 160.6309 561893.1858 8.9086 8.9600 PRESSURE: 4703000 -95.7732 194.614 1.33041 194.613 266.337 -83.1831 1.33036 -83.1834 -160.751 GPRESSURE: 4703000 1.12483 186.583 11.7404 216.188 229.025 -116.399 26.8214 -41.9114 -116.405 PRESSAVG: 4703000 -0.897751 11.2186 2.92202 11.2186 -2.69346 -18.9721 2.92204 -18.9721 8.26706 GPRESSAVG: 4703000 -0.881805 10.7705 2.68249 11.6092 -2.71801 -18.9107 3.10434 -19.0493 8.15265 TIMING: 4703000 CPU: 12883.7, 0.00257957/step Wall: 12883.7, 0.00257957/step, 0.212815 hours remaining, 209.605469 MB of memory in use. ENERGY: 4703000 609.6917 1775.1050 1727.7741 97.2856 -212443.9739 18418.8851 0.0000 0.0000 34284.5704 -155530.6620 297.3336 -189815.2323 -155440.8869 298.8198 3.2710 37.9150 562936.8459 1.5586 1.5176 PRESSURE: 4704000 -14.5419 -12.4375 91.3498 -12.4365 -84.0641 -47.6417 91.3502 -47.6432 -112.137 GPRESSURE: 4704000 71.235 -22.0483 118.46 9.77898 -32.5231 8.48237 100.596 -18.0116 -139.051 PRESSAVG: 4704000 -31.1058 3.97745 17.5003 3.97746 10.4709 -4.1439 17.5003 -4.14392 20.334 GPRESSAVG: 4704000 -31.0033 4.0537 17.6815 3.91009 10.3267 -3.96243 17.3582 -4.22423 20.3281 TIMING: 4704000 CPU: 12886.2, 0.00257763/step Wall: 12886.2, 0.00257763/step, 0.211939 hours remaining, 209.605469 MB of memory in use. ENERGY: 4704000 643.5038 1750.8265 1723.0405 106.1563 -212793.7625 18530.4941 0.0000 0.0000 34467.1422 -155572.5990 298.9169 -190039.7412 -155478.8491 298.8263 -70.2478 -33.4464 563363.9376 -0.1003 -0.1161 LDB: ============= START OF LOAD BALANCING ============== 12890.3 LDB: ============== END OF LOAD BALANCING =============== 12890.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12890.3 LDB: ============= START OF LOAD BALANCING ============== 12890.5 LDB: Largest compute 5843 load 0.020191 is 17.0% of average load 0.119112 LDB: Average compute 0.001343 is 1.1% of average load 0.119112 LDB: TIME 12890.5 LOAD: AVG 0.119112 MAX 0.168675 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 12890.5 LOAD: AVG 0.119112 MAX 0.168675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: TIME 12890.5 LOAD: AVG 0.119112 MAX 0.168675 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12890.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12890.5 PRESSURE: 4705000 64.9408 -90.2651 -46.5809 -90.2652 -115.81 -25.1434 -46.5805 -25.145 -51.7418 GPRESSURE: 4705000 42.8828 -47.8493 -82.708 -39.273 -34.4991 -112.105 -93.7424 18.1126 -2.30418 PRESSAVG: 4705000 -3.13719 28.7961 5.31138 28.7962 -27.456 2.8864 5.31134 2.88642 16.387 GPRESSAVG: 4705000 -3.23811 28.6875 5.65374 28.8857 -27.4048 2.49987 4.75591 3.39024 16.3939 TIMING: 4705000 CPU: 12888.8, 0.00259351/step Wall: 12888.8, 0.00259351/step, 0.212524 hours remaining, 208.945312 MB of memory in use. ENERGY: 4705000 614.9393 1794.4388 1723.7296 99.6704 -212661.9531 18301.1906 0.0000 0.0000 34524.8077 -155603.1767 299.4170 -190127.9844 -155508.6611 298.5330 -34.2037 2.0265 562200.3669 -4.7354 -4.7497 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 -14.8497 197.189 1.97198 197.191 99.2766 147.802 1.97025 147.803 -84.4802 GPRESSURE: 4706000 2.25642 206.682 7.12346 245.705 111.279 136.098 9.55279 131.869 -26.4569 PRESSAVG: 4706000 17.5452 -15.6193 -3.61622 -15.6193 -2.45138 7.1532 -3.61621 7.15316 -13.8893 GPRESSAVG: 4706000 17.7222 -15.3496 -3.64911 -15.7753 -2.94042 7.24748 -3.01274 7.00815 -13.7247 TIMING: 4706000 CPU: 12891.4, 0.0025937/step Wall: 12891.4, 0.0025937/step, 0.211819 hours remaining, 209.140625 MB of memory in use. ENERGY: 4706000 611.7446 1690.1403 1740.6691 110.2554 -212609.4635 18332.4323 0.0000 0.0000 34584.1994 -155540.0224 299.9321 -190124.2218 -155445.9473 298.7600 -0.0178 29.0263 561839.1407 0.4015 0.3523 PRESSURE: 4707000 -60.0612 -71.82 -53.4318 -71.8206 -308.243 -13.411 -53.4324 -13.4107 67.7394 GPRESSURE: 4707000 -91.3332 -48.6415 9.09119 -123.051 -266.986 -47.2997 -114.583 -20.6244 145.772 PRESSAVG: 4707000 -21.049 -3.18373 2.81189 -3.18372 4.39465 8.88356 2.81188 8.88352 -4.70607 GPRESSAVG: 4707000 -21.0414 -2.94774 2.12303 -3.12592 4.52223 9.13016 2.85042 8.47362 -4.69418 TIMING: 4707000 CPU: 12894, 0.00257707/step Wall: 12894, 0.00257707/step, 0.209745 hours remaining, 209.140625 MB of memory in use. ENERGY: 4707000 599.8324 1722.6245 1708.7256 100.3838 -212548.3963 18261.1173 0.0000 0.0000 34613.9645 -155541.7482 300.1903 -190155.7127 -155438.9003 298.8364 -100.1882 -70.8493 562417.9207 -7.1202 -7.0711 PRESSURE: 4708000 -46.8845 -33.0872 -21.7523 -33.0857 -302.739 73.8122 -21.7518 73.8121 -12.4159 GPRESSURE: 4708000 5.97946 -136.527 -90.3956 50.0637 -324.737 -18.3242 -49.0976 86.8151 57.229 PRESSAVG: 4708000 47.5461 -19.3813 -6.6595 -19.3813 -42.8413 0.691461 -6.6595 0.691531 -19.2788 GPRESSAVG: 4708000 47.8923 -19.5155 -6.25116 -19.4789 -42.8317 0.481886 -6.45346 0.818111 -19.4091 TIMING: 4708000 CPU: 12896.6, 0.00258184/step Wall: 12896.6, 0.00258184/step, 0.209416 hours remaining, 209.140625 MB of memory in use. ENERGY: 4708000 624.2382 1795.9509 1739.4150 95.5967 -212342.3258 18194.6973 0.0000 0.0000 34585.3672 -155307.0604 299.9422 -189892.4277 -155221.0354 299.3616 -120.6799 -87.1763 561890.7747 -4.8580 -4.7828 LDB: ============= START OF LOAD BALANCING ============== 12900.6 LDB: ============== END OF LOAD BALANCING =============== 12900.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12900.6 LDB: ============= START OF LOAD BALANCING ============== 12900.9 LDB: Largest compute 5843 load 0.020649 is 17.3% of average load 0.119033 LDB: Average compute 0.001338 is 1.1% of average load 0.119033 LDB: TIME 12900.9 LOAD: AVG 0.119033 MAX 0.167945 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.176 MB LDB: TIME 12900.9 LOAD: AVG 0.119033 MAX 0.167945 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 12900.9 LOAD: AVG 0.119033 MAX 0.167945 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: ============== END OF LOAD BALANCING =============== 12900.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12900.9 PRESSURE: 4709000 -162.302 103.249 20.8045 103.251 -20.7899 -125.137 20.8042 -125.137 210.374 GPRESSURE: 4709000 -56.0521 125.853 81.3724 64.2621 27.0198 -108.334 18.7562 -121.818 151.017 PRESSAVG: 4709000 2.69329 2.75527 6.44677 2.75521 11.576 2.09405 6.44678 2.09407 -11.1363 GPRESSAVG: 4709000 2.42592 2.05718 7.1187 2.84676 11.7661 2.21457 5.51242 2.00984 -11.3711 TIMING: 4709000 CPU: 12899.2, 0.00259259/step Wall: 12899.2, 0.00259259/step, 0.209568 hours remaining, 208.882812 MB of memory in use. ENERGY: 4709000 572.5023 1822.8797 1738.7721 112.5547 -212163.6865 18055.2837 0.0000 0.0000 34542.1561 -155319.5380 299.5675 -189861.6941 -155227.1742 299.7831 9.0940 40.6616 560429.8303 1.0443 0.9403 PRESSURE: 4710000 240.735 15.2581 -82.0389 15.2571 184.181 -107.829 -82.039 -107.831 5.00003 GPRESSURE: 4710000 257.441 5.53856 -48.6101 37.985 248.542 -72.3121 -126.331 -104.555 25.7433 PRESSAVG: 4710000 -15.1604 13.4413 31.5956 13.4413 -32.2051 0.970896 31.5957 0.970819 41.8635 GPRESSAVG: 4710000 -15.0649 14.1325 31.3401 13.0078 -32.1038 0.560472 32.1051 1.24296 41.7951 TIMING: 4710000 CPU: 12901.8, 0.00257275/step Wall: 12901.8, 0.00257275/step, 0.207249 hours remaining, 208.894531 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: 4710000 603.1987 1751.6847 1739.6795 105.1047 -212554.6214 18390.3068 0.0000 0.0000 34688.2725 -155276.3745 300.8347 -189964.6470 -155182.8088 299.4206 143.3055 177.2420 560654.3668 -1.8340 -1.7912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4710000 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: 4711000 -19.5548 23.7089 -256.898 23.7087 2.94395 -90.9109 -256.897 -90.9105 -71.8679 GPRESSURE: 4711000 53.3556 20.4033 -223.829 -66.1571 1.32652 3.85797 -249.653 -188.507 -36.5958 PRESSAVG: 4711000 14.5445 20.423 4.50742 20.423 -1.90225 24.3381 4.50741 24.3382 6.23186 GPRESSAVG: 4711000 14.6294 20.3436 4.5423 20.6779 -1.92927 24.2662 4.49612 24.2246 6.15799 TIMING: 4711000 CPU: 12904.6, 0.00283396/step Wall: 12904.6, 0.00283396/step, 0.227504 hours remaining, 208.894531 MB of memory in use. ENERGY: 4711000 632.0278 1777.2671 1709.9507 110.6483 -212485.7787 18251.8445 0.0000 0.0000 34275.2981 -155728.7421 297.2532 -190004.0403 -155646.4874 298.9485 -29.4929 6.0288 560385.3244 6.2914 6.2860 PRESSURE: 4712000 107.318 -130.918 51.9274 -130.919 -83.1345 50.67 51.9278 50.6701 -69.4754 GPRESSURE: 4712000 124.394 -132.8 42.915 -91.3025 -9.76059 126.348 41.1871 -1.52427 -56.3544 PRESSAVG: 4712000 -8.80668 -28.8852 -12.7744 -28.8852 9.48171 -7.68955 -12.7744 -7.68957 3.64338 GPRESSAVG: 4712000 -8.81813 -28.9065 -12.9548 -29.2877 9.42129 -8.03863 -12.6908 -7.51161 3.53364 TIMING: 4712000 CPU: 12907.2, 0.00258285/step Wall: 12907.2, 0.00258285/step, 0.206628 hours remaining, 208.894531 MB of memory in use. ENERGY: 4712000 602.3416 1761.9987 1716.3626 99.0587 -212671.1223 18330.7597 0.0000 0.0000 34407.9051 -155752.6959 298.4032 -190160.6010 -155658.9058 298.4963 -15.0972 19.4264 561175.4840 1.4395 1.3789 LDB: ============= START OF LOAD BALANCING ============== 12911.2 LDB: ============== END OF LOAD BALANCING =============== 12911.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12911.2 LDB: ============= START OF LOAD BALANCING ============== 12911.5 LDB: Largest compute 5786 load 0.019188 is 16.1% of average load 0.119069 LDB: Average compute 0.001340 is 1.1% of average load 0.119069 LDB: TIME 12911.5 LOAD: AVG 0.119069 MAX 0.164169 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.211 MB LDB: TIME 12911.5 LOAD: AVG 0.119069 MAX 0.164169 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: TIME 12911.5 LOAD: AVG 0.119069 MAX 0.164169 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.414 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12911.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12911.5 PRESSURE: 4713000 9.79784 -52.97 21.1339 -52.9686 -10.1897 -19.671 21.1341 -19.6713 -56.3589 GPRESSURE: 4713000 16.4065 -37.3205 -88.2782 -50.258 39.507 1.23655 -12.5222 15.1993 -2.73253 PRESSAVG: 4713000 -8.57903 -14.0876 -5.73124 -14.0875 27.9973 6.36996 -5.73123 6.36994 -6.44985 GPRESSAVG: 4713000 -8.59858 -14.117 -5.60339 -13.8422 28.1096 6.87927 -5.81389 6.0318 -6.40607 TIMING: 4713000 CPU: 12909.8, 0.00258866/step Wall: 12909.8, 0.00258866/step, 0.206374 hours remaining, 211.132812 MB of memory in use. ENERGY: 4713000 600.4555 1842.0826 1716.8181 110.3255 -212746.1390 18375.2053 0.0000 0.0000 34330.5173 -155770.7348 297.7320 -190101.2521 -155674.5978 298.5006 -18.9169 17.7270 560573.4996 4.3228 4.3683 PRESSURE: 4714000 45.1255 8.75176 -156.068 8.75018 -90.0194 20.601 -156.067 20.6019 -29.8319 GPRESSURE: 4714000 136.832 20.6927 -150.955 -12.0727 -64.3673 -23.0503 -194.348 -12.386 -37.3638 PRESSAVG: 4714000 49.7901 -2.67179 1.65333 -2.67181 -1.83483 27.4069 1.65329 27.4069 -51.9636 GPRESSAVG: 4714000 49.5949 -3.14535 1.55548 -2.24009 -1.65379 27.4213 1.96817 27.4546 -52.0065 TIMING: 4714000 CPU: 12912.3, 0.00256951/step Wall: 12912.3, 0.00256951/step, 0.204134 hours remaining, 211.335938 MB of memory in use. ENERGY: 4714000 586.6723 1780.2201 1728.5111 105.1697 -212608.7161 18427.4255 0.0000 0.0000 34334.9810 -155645.7365 297.7708 -189980.7174 -155555.2872 297.9871 -24.9086 11.7004 561793.0696 -1.3361 -1.3551 PRESSURE: 4715000 -69.143 -19.8704 142.553 -19.8699 14.3361 96.1834 142.553 96.1833 185.549 GPRESSURE: 4715000 -46.4672 -13.1685 129.742 -4.79366 73.8832 126.591 111.313 49.9985 199.465 PRESSAVG: 4715000 -18.1983 -23.2089 -8.76453 -23.2089 2.00031 -26.4451 -8.76454 -26.4452 -1.38693 GPRESSAVG: 4715000 -18.1059 -22.7463 -8.53633 -23.3346 1.98982 -26.7228 -8.79057 -26.3372 -1.60657 TIMING: 4715000 CPU: 12914.9, 0.00257938/step Wall: 12914.9, 0.00257938/step, 0.204201 hours remaining, 211.335938 MB of memory in use. ENERGY: 4715000 599.0616 1741.3232 1724.9395 105.4908 -212646.3942 18401.5023 0.0000 0.0000 34526.8814 -155547.1955 299.4350 -190074.0769 -155459.0425 297.9768 43.5807 75.6272 561539.9872 -5.8617 -5.9076 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 -157.898 90.3138 131.735 90.3141 -210.041 63.2206 131.734 63.2194 -327.91 GPRESSURE: 4716000 -137.244 -36.1733 70.3836 122.411 -177.962 76.955 89.7819 70.2766 -269.164 PRESSAVG: 4716000 -12.6673 -37.0503 -7.25454 -37.0503 -3.41765 -10.1089 -7.25454 -10.1088 25.4068 GPRESSAVG: 4716000 -12.5612 -37.1534 -7.37491 -36.8376 -3.68737 -10.1559 -7.08212 -9.67128 25.5235 TIMING: 4716000 CPU: 12917.5, 0.0026191/step Wall: 12917.5, 0.0026191/step, 0.206618 hours remaining, 211.335938 MB of memory in use. ENERGY: 4716000 585.5349 1753.4595 1742.0919 98.7577 -212062.2151 18022.0234 0.0000 0.0000 34308.4331 -155551.9145 297.5405 -189860.3476 -155462.6255 298.7804 -231.9496 -194.7898 561810.5153 3.1073 3.0916 LDB: ============= START OF LOAD BALANCING ============== 12921.6 LDB: ============== END OF LOAD BALANCING =============== 12921.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12921.6 LDB: ============= START OF LOAD BALANCING ============== 12921.8 LDB: Largest compute 5786 load 0.019918 is 16.7% of average load 0.119140 LDB: Average compute 0.001336 is 1.1% of average load 0.119140 LDB: TIME 12921.8 LOAD: AVG 0.11914 MAX 0.16727 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.672 MB LDB: TIME 12921.8 LOAD: AVG 0.11914 MAX 0.16727 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.676 MB LDB: TIME 12921.8 LOAD: AVG 0.11914 MAX 0.16727 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.676 MB LDB: ============== END OF LOAD BALANCING =============== 12921.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12921.8 PRESSURE: 4717000 -48.0583 60.8543 46.088 60.8547 145.596 -99.2283 46.0889 -99.2272 -173.977 GPRESSURE: 4717000 -4.25759 85.7463 53.9163 75.1586 190.091 -40.5777 130.402 -91.8425 -140.823 PRESSAVG: 4717000 -20.7203 -43.4153 -19.3124 -43.4152 -45.9564 5.30108 -19.3124 5.30107 46.7106 GPRESSAVG: 4717000 -20.7132 -43.4751 -19.1788 -43.2908 -45.9499 6.19818 -19.4406 4.64362 46.6738 TIMING: 4717000 CPU: 12920.1, 0.00258928/step Wall: 12920.1, 0.00258928/step, 0.203546 hours remaining, 209.253906 MB of memory in use. ENERGY: 4717000 597.1122 1797.0129 1693.7194 91.3522 -212328.8269 18177.4584 0.0000 0.0000 34417.3571 -155554.8146 298.4852 -189972.1718 -155462.4636 298.7092 -25.4800 15.0033 562111.4259 -6.6554 -6.6631 PRESSURE: 4718000 82.4356 59.2707 40.6561 59.2706 -14.8285 -129.13 40.6572 -129.132 94.6806 GPRESSURE: 4718000 148.334 -8.40597 155.824 90.2043 27.439 -60.3081 -62.6371 -138.733 87.0704 PRESSAVG: 4718000 -17.9801 -34.486 7.22653 -34.486 15.9629 -4.53622 7.22652 -4.53622 -14.4436 GPRESSAVG: 4718000 -18.0145 -33.729 7.33086 -34.6078 16.1381 -4.89995 7.55304 -4.1717 -14.6176 TIMING: 4718000 CPU: 12922.7, 0.00257573/step Wall: 12922.7, 0.00257573/step, 0.201765 hours remaining, 209.253906 MB of memory in use. ENERGY: 4718000 602.4985 1774.3517 1731.2660 109.3821 -212476.5167 18313.3986 0.0000 0.0000 34553.9164 -155391.7035 299.6695 -189945.6198 -155301.7548 299.3097 54.0959 87.6146 561723.5350 -5.4869 -5.4980 PRESSURE: 4719000 10.4355 -146.037 113.825 -146.037 97.6541 -41.3064 113.826 -41.3057 -33.4566 GPRESSURE: 4719000 92.5624 -101.765 150.094 -137.639 84.5946 -60.6046 194.684 -10.0357 0.538702 PRESSAVG: 4719000 -2.28072 21.5011 13.3623 21.5011 16.7016 35.9341 13.3623 35.9341 -16.4113 GPRESSAVG: 4719000 -2.46515 21.0964 13.2887 21.4887 16.8081 36.0369 13.2448 36.0652 -16.6514 TIMING: 4719000 CPU: 12925.3, 0.00257313/step Wall: 12925.3, 0.00257313/step, 0.200847 hours remaining, 209.253906 MB of memory in use. ENERGY: 4719000 612.4302 1767.8486 1714.9564 91.0146 -212525.8261 18320.0582 0.0000 0.0000 34515.5899 -155503.9282 299.3371 -190019.5181 -155406.3180 298.6978 24.8777 59.2319 560755.0678 -0.6635 -0.7695 PRESSURE: 4720000 188.872 99.9161 103.278 99.9168 60.0981 23.2721 103.278 23.2715 -32.838 GPRESSURE: 4720000 240.731 54.0347 99.5135 72.5061 56.8805 42.1456 7.73073 63.1258 19.2438 PRESSAVG: 4720000 -2.95081 8.63904 50.2221 8.63906 -22.6247 18.9504 50.2222 18.9504 10.7787 GPRESSAVG: 4720000 -3.12282 8.15092 49.9258 8.65118 -22.3672 19.1519 50.422 18.4624 10.7583 TIMING: 4720000 CPU: 12927.8, 0.00257166/step Wall: 12927.8, 0.00257166/step, 0.200018 hours remaining, 209.253906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4720000 601.2098 1799.7825 1736.9451 96.0464 -212962.1390 18642.0216 0.0000 0.0000 34246.9544 -155839.1793 297.0073 -190086.1337 -155748.2328 298.7522 72.0439 105.6184 563088.9317 -4.9323 -4.9106 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 ============== 12931.9 LDB: ============== END OF LOAD BALANCING =============== 12931.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12931.9 LDB: ============= START OF LOAD BALANCING ============== 12932.1 LDB: Largest compute 5786 load 0.020149 is 16.9% of average load 0.119076 LDB: Average compute 0.001341 is 1.1% of average load 0.119076 LDB: TIME 12932.1 LOAD: AVG 0.119076 MAX 0.167492 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.77 MB LDB: TIME 12932.1 LOAD: AVG 0.119076 MAX 0.167492 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.848 MB LDB: TIME 12932.1 LOAD: AVG 0.119076 MAX 0.167492 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.848 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12932.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12932.2 PRESSURE: 4721000 -37.9059 210.78 21.4154 210.78 7.23051 -133.23 21.4156 -133.231 -111.221 GPRESSURE: 4721000 -44.7972 110.252 3.27124 188.017 81.5261 -153.753 91.2487 -68.5025 -85.1672 PRESSAVG: 4721000 19.8177 -7.92933 -9.77824 -7.92935 6.65025 14.2461 -9.77826 14.2461 -4.21035 GPRESSAVG: 4721000 20.0394 -7.52972 -9.50049 -7.9108 6.58665 14.135 -9.80298 14.1903 -4.07876 TIMING: 4721000 CPU: 12930.4, 0.00259233/step Wall: 12930.4, 0.00259233/step, 0.200905 hours remaining, 209.253906 MB of memory in use. ENERGY: 4721000 620.2740 1794.0106 1717.6189 106.2184 -212499.1723 18285.4752 0.0000 0.0000 34343.1502 -155632.4251 297.8416 -189975.5753 -155547.0739 298.0219 -47.2988 -16.1461 562197.2217 7.4192 7.5158 PRESSURE: 4722000 245.701 99.1565 -41.108 99.1565 -234.484 36.561 -41.1078 36.5619 105.321 GPRESSURE: 4722000 292.397 43.8565 22.8616 181.837 -197.256 78.8828 -6.70462 118.612 144.76 PRESSAVG: 4722000 10.2581 9.60844 31.8617 9.60845 -28.0084 -9.97273 31.8616 -9.97277 -0.407708 GPRESSAVG: 4722000 10.3232 9.51015 32.0915 9.78853 -28.3228 -10.3244 31.5457 -9.79206 -0.0429927 TIMING: 4722000 CPU: 12933, 0.00256494/step Wall: 12933, 0.00256494/step, 0.198071 hours remaining, 209.457031 MB of memory in use. ENERGY: 4722000 600.4917 1736.3983 1725.7584 104.3034 -212607.6139 18357.4779 0.0000 0.0000 34622.1887 -155460.9955 300.2616 -190083.1841 -155369.5637 298.3142 38.8460 79.9669 561228.9659 -6.0527 -6.0142 PRESSURE: 4723000 130.322 144.593 7.72551 144.593 -93.9799 -32.9744 7.72548 -32.9763 -130.582 GPRESSURE: 4723000 146.051 81.4921 24.0263 131.057 -97.0595 -82.0013 -25.9186 18.2361 -49.4662 PRESSAVG: 4723000 4.941 8.20251 2.8002 8.20253 -21.0446 3.66549 2.80016 3.66551 -5.59419 GPRESSAVG: 4723000 5.11097 8.43331 2.54104 8.07024 -21.0881 3.65581 3.16684 3.51453 -6.00568 TIMING: 4723000 CPU: 12935.6, 0.00256415/step Wall: 12935.6, 0.00256415/step, 0.197297 hours remaining, 209.457031 MB of memory in use. ENERGY: 4723000 575.1810 1831.1157 1731.2840 97.9377 -212406.2970 18169.0954 0.0000 0.0000 34492.7501 -155508.9331 299.1390 -190001.6831 -155420.0575 298.6902 -31.4135 -0.1584 562282.2894 -7.2326 -7.3276 PRESSURE: 4724000 -107.328 -163.806 -5.01093 -163.807 7.85233 38.8293 -5.00998 38.8298 -140.739 GPRESSURE: 4724000 -57.7863 -143.253 -44.3946 -143.572 -4.3588 47.2504 45.9735 -60.5741 -63.7288 PRESSAVG: 4724000 19.3099 -21.8492 -4.24287 -21.8492 -18.3024 -32.9444 -4.24287 -32.9444 -7.26031 GPRESSAVG: 4724000 19.1994 -21.915 -4.46121 -21.9901 -18.3735 -32.7749 -4.21062 -32.6781 -6.9453 TIMING: 4724000 CPU: 12938.1, 0.00256629/step Wall: 12938.1, 0.00256629/step, 0.196749 hours remaining, 209.457031 MB of memory in use. ENERGY: 4724000 628.4055 1766.1899 1719.5168 115.1994 -212200.3577 18187.6276 0.0000 0.0000 34486.5808 -155296.8376 299.0855 -189783.4184 -155201.4069 299.3041 -80.0717 -41.9580 563129.1472 -2.0843 -2.0398 LDB: ============= START OF LOAD BALANCING ============== 12942.2 LDB: ============== END OF LOAD BALANCING =============== 12942.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12942.2 LDB: ============= START OF LOAD BALANCING ============== 12942.4 LDB: Largest compute 5786 load 0.020089 is 16.9% of average load 0.119037 LDB: Average compute 0.001342 is 1.1% of average load 0.119037 LDB: TIME 12942.4 LOAD: AVG 0.119037 MAX 0.166017 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.738 MB LDB: TIME 12942.4 LOAD: AVG 0.119037 MAX 0.166017 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: TIME 12942.4 LOAD: AVG 0.119037 MAX 0.166017 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12942.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12942.4 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4725000 WRITING COORDINATES TO RESTART FILE AT STEP 4725000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4725000 -248.917 69.1915 112.591 69.1918 -134.849 -146.418 112.591 -146.42 -181.206 GPRESSURE: 4725000 -176.769 53.3397 80.5026 184.936 -78.7262 -145.497 188.159 -23.9706 -220.062 PRESSAVG: 4725000 42.9202 -17.4527 5.31267 -17.4527 -3.86136 -9.55304 5.31268 -9.55306 -27.0849 GPRESSAVG: 4725000 43.0214 -17.5003 5.50197 -17.3425 -3.4787 -9.53689 5.34149 -9.46572 -27.3489 TIMING: 4725000 CPU: 12940.8, 0.00262918/step Wall: 12940.8, 0.00262918/step, 0.20084 hours remaining, 209.917969 MB of memory in use. ENERGY: 4725000 652.6593 1879.4542 1719.0056 108.4863 -212482.0793 18161.4130 0.0000 0.0000 34554.5168 -155406.5439 299.6747 -189961.0608 -155314.0548 299.8680 -188.3240 -158.5191 563351.6814 3.9913 4.0646 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4725000 WRITING VELOCITIES TO RESTART FILE AT STEP 4725000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4726000 -183.993 -203.726 -70.0939 -203.727 -110.32 -64.6467 -70.0927 -64.647 -36.9883 GPRESSURE: 4726000 -158.701 -276.745 -41.4389 -237.519 -35.6438 -20.3391 -80.2058 8.88825 -32.4054 PRESSAVG: 4726000 60.2198 4.11694 -15.8996 4.11695 -6.4942 11.82 -15.8996 11.82 -41.7683 GPRESSAVG: 4726000 60.1167 3.95997 -15.6212 4.29723 -6.4646 11.59 -15.9965 11.7479 -41.9457 TIMING: 4726000 CPU: 12943.3, 0.00256997/step Wall: 12943.3, 0.00256997/step, 0.195603 hours remaining, 209.917969 MB of memory in use. ENERGY: 4726000 597.8259 1805.3205 1756.0642 112.2482 -212622.1704 18307.2912 0.0000 0.0000 34394.9677 -155648.4528 298.2910 -190043.4204 -155557.4915 299.0520 -110.4337 -75.5834 561834.5247 3.9858 3.9021 PRESSURE: 4727000 8.69129 -111.935 -187.819 -111.936 5.72146 -131.042 -187.819 -131.042 -135.313 GPRESSURE: 4727000 -8.8707 -16.3804 -166.981 -199.253 87.2111 -155.919 -150.641 0.280292 -89.9823 PRESSAVG: 4727000 -9.57314 -6.98271 -0.621301 -6.98272 19.9815 -9.57864 -0.621338 -9.5786 -5.50538 GPRESSAVG: 4727000 -9.83636 -6.62522 -0.324264 -7.38901 19.8159 -9.93401 -0.485158 -9.77969 -5.04496 TIMING: 4727000 CPU: 12945.9, 0.00256221/step Wall: 12945.9, 0.00256221/step, 0.194301 hours remaining, 209.917969 MB of memory in use. ENERGY: 4727000 632.5858 1773.4649 1727.8413 91.7450 -212238.6025 18411.0110 0.0000 0.0000 34124.9882 -155476.9664 295.9496 -189601.9546 -155381.8268 298.8491 -40.3002 -3.8806 562106.1894 1.6343 1.6449 PRESSURE: 4728000 26.1809 -19.3584 55.9101 -19.3585 -144.012 -56.7523 55.9108 -56.7527 -238.782 GPRESSURE: 4728000 23.8537 -5.83535 74.0137 -64.6712 -101.513 24.4658 64.5072 -58.543 -191.079 PRESSAVG: 4728000 -9.7084 -7.37381 -7.86007 -7.37381 7.91327 9.79736 -7.86011 9.79737 -21.2218 GPRESSAVG: 4728000 -9.54232 -6.99173 -8.02781 -7.37771 8.17548 10.0279 -7.68833 9.82533 -21.5439 TIMING: 4728000 CPU: 12948.5, 0.00257288/step Wall: 12948.5, 0.00257288/step, 0.194395 hours remaining, 209.917969 MB of memory in use. ENERGY: 4728000 638.2322 1836.0068 1682.5410 94.6410 -212762.1532 18343.7631 0.0000 0.0000 34498.0478 -155668.9213 299.1850 -190166.9691 -155577.6372 298.6667 -118.8713 -89.5794 561521.6842 -7.6723 -7.6369 LDB: ============= START OF LOAD BALANCING ============== 12952.5 LDB: ============== END OF LOAD BALANCING =============== 12952.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12952.5 LDB: ============= START OF LOAD BALANCING ============== 12952.8 LDB: Largest compute 5786 load 0.021022 is 17.6% of average load 0.119126 LDB: Average compute 0.001343 is 1.1% of average load 0.119126 LDB: TIME 12952.8 LOAD: AVG 0.119126 MAX 0.166455 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.461 MB LDB: TIME 12952.8 LOAD: AVG 0.119126 MAX 0.166455 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: TIME 12952.8 LOAD: AVG 0.119126 MAX 0.166455 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: ============== END OF LOAD BALANCING =============== 12952.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12952.8 PRESSURE: 4729000 171.292 -36.1986 91.1291 -36.1981 -65.5605 110.149 91.1288 110.149 300.315 GPRESSURE: 4729000 183.853 -42.7157 130.396 -49.6682 28.5643 182.382 61.4601 104.9 298.079 PRESSAVG: 4729000 -15.7737 8.90666 -10.937 8.90663 4.15528 39.9324 -10.937 39.9325 -7.18227 GPRESSAVG: 4729000 -15.972 8.69801 -10.7756 8.74107 4.13734 40.1264 -11.0798 39.9575 -7.20099 TIMING: 4729000 CPU: 12951.1, 0.00259109/step Wall: 12951.1, 0.00259109/step, 0.195051 hours remaining, 209.277344 MB of memory in use. ENERGY: 4729000 598.3164 1807.6532 1730.7181 89.2863 -212676.7391 18506.8003 0.0000 0.0000 34394.8867 -155549.0780 298.2903 -189943.9647 -155459.0940 299.2156 135.3489 170.1654 559993.7858 -6.2669 -6.3452 WRITING VELOCITIES TO RESTART FILE AT STEP 4730000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4730000 WRITING COORDINATES TO RESTART FILE AT STEP 4730000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4730000 -20.0081 22.375 51.84 22.3754 265.781 -122.221 51.8404 -122.222 71.6493 GPRESSURE: 4730000 50.1191 110.435 59.3601 3.92666 242.711 -87.3669 62.6695 -47.8531 135.088 PRESSAVG: 4730000 -7.7805 -21.7945 -3.22469 -21.7945 -11.8472 -29.4319 -3.2247 -29.432 26.7566 GPRESSAVG: 4730000 -7.94919 -21.9474 -3.0811 -21.5989 -11.9769 -30.0644 -3.03734 -29.0257 26.7785 TIMING: 4730000 CPU: 12953.7, 0.00260038/step Wall: 12953.7, 0.00260038/step, 0.195029 hours remaining, 209.476562 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: 4730000 640.0388 1775.3987 1723.8663 107.1025 -212638.2920 18354.6538 0.0000 0.0000 34820.1779 -155217.0540 301.9786 -190037.2319 -155128.8904 299.2875 105.8074 142.6392 560998.1424 2.3763 2.2842 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4730000 PRESSURE: 4731000 -1.34925 -146.984 168.646 -146.984 68.4566 105.395 168.646 105.395 -63.8875 GPRESSURE: 4731000 17.9217 -192.47 168.747 -138.345 116.376 114.16 241.057 188.373 -35.8103 PRESSAVG: 4731000 32.7803 5.42446 10.5372 5.42449 -39.8505 -11.6201 10.5371 -11.62 -0.218849 GPRESSAVG: 4731000 32.7058 5.39198 10.2832 5.30716 -39.7728 -11.4811 10.3443 -11.8907 -0.102542 TIMING: 4731000 CPU: 12956.2, 0.00258532/step Wall: 12956.2, 0.00258532/step, 0.193181 hours remaining, 209.476562 MB of memory in use. ENERGY: 4731000 587.9682 1815.8512 1735.3765 109.1736 -211987.9923 18169.6409 0.0000 0.0000 34351.5951 -155218.3867 297.9148 -189569.9818 -155127.4621 299.3965 1.0733 32.8290 562715.9069 -2.4297 -2.3899 PRESSURE: 4732000 15.7589 130.378 24.2448 130.378 -12.8827 159.571 24.2442 159.571 37.8303 GPRESSURE: 4732000 31.3674 165.513 132.785 88.5599 34.1783 134.618 -98.7887 177.137 61.1579 PRESSAVG: 4732000 -0.65738 6.67346 29.3818 6.67346 -4.15335 -3.34783 29.3818 -3.34784 19.2029 GPRESSAVG: 4732000 -0.724297 6.90783 29.5012 6.9723 -4.24044 -3.023 29.3604 -3.29598 19.4045 TIMING: 4732000 CPU: 12958.8, 0.00257684/step Wall: 12958.8, 0.00257684/step, 0.191831 hours remaining, 209.476562 MB of memory in use. ENERGY: 4732000 612.7455 1827.4389 1740.4404 92.0146 -212038.1268 18284.2838 0.0000 0.0000 34508.3935 -154972.8100 299.2747 -189481.2036 -154878.9307 299.2007 13.5688 42.2345 563716.4939 4.7974 4.8133 LDB: ============= START OF LOAD BALANCING ============== 12962.8 LDB: ============== END OF LOAD BALANCING =============== 12962.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12962.9 LDB: ============= START OF LOAD BALANCING ============== 12963.1 LDB: Largest compute 5786 load 0.021935 is 18.4% of average load 0.119126 LDB: Average compute 0.001342 is 1.1% of average load 0.119126 LDB: TIME 12963.1 LOAD: AVG 0.119126 MAX 0.16876 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 12963.1 LOAD: AVG 0.119126 MAX 0.16876 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.703 MB LDB: TIME 12963.1 LOAD: AVG 0.119126 MAX 0.16876 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.703 MB LDB: ============== END OF LOAD BALANCING =============== 12963.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12963.1 PRESSURE: 4733000 57.309 72.5987 -37.573 72.5994 -158.306 86.9081 -37.5736 86.9076 -385.237 GPRESSURE: 4733000 88.4551 84.1771 -84.0198 15.3792 -142.385 120.168 -69.2683 37.0026 -331.61 PRESSAVG: 4733000 13.1948 0.891852 5.0123 0.891813 -0.957302 39.3044 5.01233 39.3044 -0.250084 GPRESSAVG: 4733000 13.1059 0.716799 4.51714 0.668774 -0.728639 39.1547 5.41432 39.2299 -0.356917 TIMING: 4733000 CPU: 12961.4, 0.00259914/step Wall: 12961.4, 0.00259914/step, 0.19277 hours remaining, 208.378906 MB of memory in use. ENERGY: 4733000 596.7605 1753.9369 1720.4922 105.2704 -212057.2110 18079.6881 0.0000 0.0000 34741.4903 -155059.5726 301.2962 -189801.0628 -154973.4297 300.0584 -162.0781 -128.5133 562877.4227 3.9958 4.0068 PRESSURE: 4734000 -153.137 101.807 57.7901 101.809 51.0409 10.6872 57.7908 10.6878 -6.37011 GPRESSURE: 4734000 -78.9071 48.1386 43.174 69.9798 89.8684 15.5341 65.393 -25.6017 -26.7556 PRESSAVG: 4734000 33.3326 -13.3685 -13.6205 -13.3685 4.8847 13.7486 -13.6205 13.7486 -22.5422 GPRESSAVG: 4734000 33.5367 -13.3178 -13.2812 -12.8797 4.78356 13.8886 -13.7321 13.9128 -22.6085 TIMING: 4734000 CPU: 12964, 0.00257902/step Wall: 12964, 0.00257902/step, 0.190561 hours remaining, 208.378906 MB of memory in use. ENERGY: 4734000 574.0248 1716.6497 1699.4641 103.1822 -211738.2365 18089.1609 0.0000 0.0000 34610.9481 -154944.8067 300.1641 -189555.7548 -154850.4810 300.2622 -36.1554 -5.2647 561661.8660 5.2250 5.2372 PRESSURE: 4735000 190.345 -110.378 5.68416 -110.378 -225.497 59.8195 5.68486 59.8188 -212.451 GPRESSURE: 4735000 204.165 -119.834 23.3563 -140.853 -194.344 91.0661 -38.2635 -5.27637 -160.712 PRESSAVG: 4735000 -47.6984 -33.3104 -1.3114 -33.3104 39.735 -3.5244 -1.31142 -3.52438 25.96 GPRESSAVG: 4735000 -47.7899 -33.3382 -1.44296 -33.5066 39.8361 -3.62074 -1.31047 -3.59215 25.8156 TIMING: 4735000 CPU: 12966.6, 0.00257406/step Wall: 12966.6, 0.00257406/step, 0.18948 hours remaining, 208.378906 MB of memory in use. ENERGY: 4735000 615.1857 1721.5980 1731.3754 100.5377 -212436.7928 18267.5342 0.0000 0.0000 34907.4658 -155093.0961 302.7356 -190000.5618 -155000.3194 300.2764 -82.5345 -50.2970 562811.7351 5.9989 5.9539 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4735000 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: 4736000 90.9406 -47.4643 -132.575 -47.4646 75.6842 116.01 -132.576 116.008 338.794 GPRESSURE: 4736000 82.7244 -46.6311 -125.813 7.06191 136.757 26.9653 -158.312 109.967 382.685 PRESSAVG: 4736000 -28.4989 -12.3632 -9.51361 -12.3631 -12.7849 16.5383 -9.51363 16.5383 23.3272 GPRESSAVG: 4736000 -28.764 -12.3241 -9.44722 -12.2427 -12.7383 16.5876 -9.95247 16.4252 23.5773 TIMING: 4736000 CPU: 12987.5, 0.0208865/step Wall: 12987.5, 0.0208865/step, 1.53168 hours remaining, 208.503906 MB of memory in use. ENERGY: 4736000 561.4275 1779.6648 1714.2631 103.1985 -212543.1076 18542.3630 0.0000 0.0000 34432.7692 -155409.4214 298.6188 -189842.1907 -155322.2250 299.2747 168.4730 200.7222 562275.1080 -5.9855 -5.9750 LDB: ============= START OF LOAD BALANCING ============== 12991.5 LDB: ============== END OF LOAD BALANCING =============== 12991.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12991.5 LDB: ============= START OF LOAD BALANCING ============== 12991.7 LDB: Largest compute 5786 load 0.020104 is 16.9% of average load 0.119153 LDB: Average compute 0.001349 is 1.1% of average load 0.119153 LDB: TIME 12991.7 LOAD: AVG 0.119153 MAX 0.167218 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.406 MB LDB: TIME 12991.7 LOAD: AVG 0.119153 MAX 0.167218 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: TIME 12991.7 LOAD: AVG 0.119153 MAX 0.167218 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.41 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 12991.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 12991.8 PRESSURE: 4737000 121.933 -191.42 -12.3399 -191.42 -269.699 -137.751 -12.3411 -137.751 -28.8606 GPRESSURE: 4737000 145.942 -233.931 -90.3661 -186.301 -255.791 -89.0974 21.7482 -157.134 26.5224 PRESSAVG: 4737000 9.07439 14.3291 26.6712 14.3292 11.1252 -18.5968 26.6712 -18.5968 -19.396 GPRESSAVG: 4737000 9.16045 14.649 26.9107 14.0949 10.9314 -18.7698 26.8373 -18.6121 -19.1766 TIMING: 4737000 CPU: 12990, 0.0025879/step Wall: 12990, 0.0025879/step, 0.189061 hours remaining, 208.937500 MB of memory in use. ENERGY: 4737000 600.4164 1795.8442 1712.7170 94.5630 -212653.7823 18327.8120 0.0000 0.0000 34769.1639 -155353.2659 301.5362 -190122.4298 -155262.3674 299.1052 -58.8755 -27.7754 561510.5709 0.2679 0.3051 PRESSURE: 4738000 65.4678 60.4118 79.238 60.4134 -13.1262 -23.7083 79.2385 -23.7093 75.0174 GPRESSURE: 4738000 109.5 50.5877 19.8961 -3.46393 39.8918 -47.3294 83.0711 -2.27247 89.3445 PRESSAVG: 4738000 10.6189 -24.629 -0.0488178 -24.629 4.79482 -30.7783 -0.0488081 -30.7783 7.2463 GPRESSAVG: 4738000 10.568 -25.1157 0.167614 -24.1226 4.95267 -30.5971 -0.138488 -30.9651 6.88035 TIMING: 4738000 CPU: 12992.6, 0.00257581/step Wall: 12992.6, 0.00257581/step, 0.187462 hours remaining, 209.140625 MB of memory in use. ENERGY: 4738000 590.9927 1827.2906 1711.6156 87.9286 -212155.5337 18389.4657 0.0000 0.0000 34459.9242 -155088.3163 298.8543 -189548.2405 -154993.8352 299.7258 42.4530 79.5789 561739.2777 7.5533 7.4670 PRESSURE: 4739000 -211.878 -67.5295 14.1537 -67.5285 -26.2349 219.146 14.154 219.147 -77.9647 GPRESSURE: 4739000 -147.717 -8.19676 -48.5572 -90.8438 -20.8676 217.405 84.7501 163.247 -48.1422 PRESSAVG: 4739000 -3.09901 -10.274 17.6486 -10.274 27.0797 5.83297 17.6486 5.83299 -9.48711 GPRESSAVG: 4739000 -3.27455 -10.2992 17.4757 -10.8432 27.2685 6.28857 17.8561 5.44383 -9.15817 TIMING: 4739000 CPU: 12995.2, 0.00258282/step Wall: 12995.2, 0.00258282/step, 0.187254 hours remaining, 209.140625 MB of memory in use. ENERGY: 4739000 605.2536 1794.9839 1689.2443 100.7356 -212010.1366 18006.9135 0.0000 0.0000 34713.9895 -155099.0162 301.0577 -189813.0057 -155002.4500 300.6900 -105.3592 -72.2424 561302.1628 4.8312 4.9453 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4740000 WRITING COORDINATES TO RESTART FILE AT STEP 4740000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4740000 -400.46 -134.175 16.6491 -134.176 -311.051 131.756 16.6476 131.754 -236.207 GPRESSURE: 4740000 -339.327 -157.88 -10.4105 -76.2899 -348.854 184.991 -34.3782 146.206 -157.863 PRESSAVG: 4740000 -12.2436 -14.1929 -15.0766 -14.1929 13.9125 0.0270877 -15.0766 0.027063 11.8737 GPRESSAVG: 4740000 -11.8887 -14.2406 -15.1309 -13.9724 13.5927 -0.315871 -15.3058 0.489374 11.6005 TIMING: 4740000 CPU: 12997.9, 0.00267402/step Wall: 12997.9, 0.00267402/step, 0.193124 hours remaining, 209.140625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4740000 585.0599 1835.7906 1721.2348 103.9178 -211259.0438 17548.1143 0.0000 0.0000 34423.9136 -155041.0127 298.5420 -189464.9263 -154952.0875 300.4404 -315.9062 -282.0145 562238.0502 4.5142 4.4348 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 ============== 13001.9 LDB: ============== END OF LOAD BALANCING =============== 13001.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13001.9 LDB: ============= START OF LOAD BALANCING ============== 13002.2 LDB: Largest compute 5786 load 0.020902 is 17.6% of average load 0.119023 LDB: Average compute 0.001344 is 1.1% of average load 0.119023 LDB: TIME 13002.2 LOAD: AVG 0.119023 MAX 0.165277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.91 MB LDB: TIME 13002.2 LOAD: AVG 0.119023 MAX 0.165277 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: TIME 13002.2 LOAD: AVG 0.119023 MAX 0.165277 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.91 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13002.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13002.2 PRESSURE: 4741000 178.946 -68.4485 69.9507 -68.4477 107.961 62.3816 69.9498 62.3811 -133.274 GPRESSURE: 4741000 213.723 31.8643 -49.6494 -74.3228 59.0519 99.9803 187.69 27.0641 -14.1387 PRESSAVG: 4741000 15.0081 -4.62686 11.4011 -4.62684 -21.9447 -2.50739 11.4011 -2.50737 -4.21465 GPRESSAVG: 4741000 15.1109 -4.6715 11.1566 -4.78736 -21.99 -2.92633 11.6968 -2.63649 -3.98072 TIMING: 4741000 CPU: 13000.5, 0.00259709/step Wall: 13000.5, 0.00259709/step, 0.186847 hours remaining, 207.664062 MB of memory in use. ENERGY: 4741000 594.1633 1801.8578 1714.1251 96.3208 -212696.4182 18456.7594 0.0000 0.0000 34779.6090 -155253.5829 301.6268 -190033.1919 -155157.0916 299.4735 51.2109 86.2120 561774.7105 -3.7171 -3.6199 PRESSURE: 4742000 -113.362 24.8629 57.5711 24.8626 202.518 -149.858 57.5717 -149.859 86.2004 GPRESSURE: 4742000 -78.0708 25.8921 -52.3323 65.8313 197.027 -179.167 53.5163 -113.357 157.379 PRESSAVG: 4742000 13.208 -8.71782 -8.30125 -8.71783 -10.2161 10.6602 -8.30125 10.6602 19.9784 GPRESSAVG: 4742000 13.0933 -9.22933 -8.32717 -8.42831 -10.1168 10.667 -8.55586 10.9581 19.7476 TIMING: 4742000 CPU: 13003.1, 0.0025767/step Wall: 13003.1, 0.0025767/step, 0.184663 hours remaining, 207.664062 MB of memory in use. ENERGY: 4742000 594.7884 1788.4177 1719.0305 114.4578 -212325.2208 18281.7485 0.0000 0.0000 34497.6625 -155329.1154 299.1816 -189826.7779 -155238.7236 299.4606 58.4519 92.1118 560778.3435 7.6568 7.5747 PRESSURE: 4743000 -178.303 -66.8605 3.61701 -66.8609 47.5568 -77.9497 3.61623 -77.9494 -37.5888 GPRESSURE: 4743000 -88.1906 -75.5346 24.2246 -100.273 51.8547 -38.7862 -53.4094 -131.681 -31.4237 PRESSAVG: 4743000 2.8933 20.6532 -4.77431 20.6531 -6.00219 -0.218971 -4.77432 -0.218942 13.4688 GPRESSAVG: 4743000 2.58987 21.3199 -4.52541 20.5032 -6.01868 -0.0607134 -4.73376 -0.096366 13.6743 TIMING: 4743000 CPU: 13005.6, 0.00257479/step Wall: 13005.6, 0.00257479/step, 0.183811 hours remaining, 207.664062 MB of memory in use. ENERGY: 4743000 586.6766 1781.0667 1715.0464 100.9688 -212293.4551 18286.8278 0.0000 0.0000 34619.8386 -155203.0303 300.2412 -189822.8689 -155109.0246 299.6519 -56.1117 -22.5865 562392.6297 3.4533 3.4151 PRESSURE: 4744000 217.367 -74.1135 -30.3879 -74.1133 -174.305 2.56246 -30.3871 2.56292 212.174 GPRESSURE: 4744000 259.078 -186.768 -30.351 -4.71175 -149.762 -25.9329 -55.3654 60.8886 248.992 PRESSAVG: 4744000 17.0888 -3.84513 -11.9133 -3.84512 22.0321 -2.80919 -11.9132 -2.80917 -36.2626 GPRESSAVG: 4744000 17.3212 -3.57913 -12.3096 -3.75674 21.9884 -2.90595 -11.7949 -2.94261 -36.4912 TIMING: 4744000 CPU: 13008.2, 0.00258053/step Wall: 13008.2, 0.00258053/step, 0.183504 hours remaining, 207.664062 MB of memory in use. ENERGY: 4744000 611.0374 1763.0752 1711.1678 100.6346 -212237.0314 18454.5969 0.0000 0.0000 34561.8612 -155034.6584 299.7384 -189596.5196 -154946.5748 300.0005 85.0787 119.4361 562512.5483 0.9528 0.9395 LDB: ============= START OF LOAD BALANCING ============== 13012.2 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13012.2 LDB: =============== DONE WITH MIGRATION ================ 13012.2 LDB: ============= START OF LOAD BALANCING ============== 13012.5 LDB: Largest compute 5786 load 0.021112 is 17.7% of average load 0.119075 LDB: Average compute 0.001342 is 1.1% of average load 0.119075 LDB: TIME 13012.5 LOAD: AVG 0.119075 MAX 0.169158 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.23 MB LDB: TIME 13012.5 LOAD: AVG 0.119075 MAX 0.169158 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: TIME 13012.5 LOAD: AVG 0.119075 MAX 0.169158 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.375 MB LDB: ============== END OF LOAD BALANCING =============== 13012.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13012.5 PRESSURE: 4745000 230.72 13.2182 -11.4559 13.2178 -203.619 -2.51475 -11.4569 -2.51567 -119.155 GPRESSURE: 4745000 249.909 -6.254 13.2521 -8.24346 -165.474 38.3027 -68.7015 78.393 -63.1344 PRESSAVG: 4745000 29.1571 -20.6523 18.3136 -20.6523 -48.2506 18.6181 18.3136 18.6181 5.01565 GPRESSAVG: 4745000 29.1453 -20.7118 18.4626 -20.4839 -48.379 18.662 17.7859 18.0603 5.29716 TIMING: 4745000 CPU: 13010.8, 0.00260035/step Wall: 13010.8, 0.00260035/step, 0.184191 hours remaining, 210.230469 MB of memory in use. ENERGY: 4745000 605.1450 1705.3813 1743.5496 111.0435 -212550.9625 18445.4956 0.0000 0.0000 34650.8400 -155289.5074 300.5101 -189940.3474 -155192.1819 299.6795 -30.6847 7.1002 563223.5345 -4.6926 -4.6455 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 216.471 -9.65174 -75.9487 -9.65167 51.0415 -97.061 -75.9488 -97.0615 -153.625 GPRESSURE: 4746000 227.004 4.92461 -98.7253 -51.3162 54.3171 -13.6886 -100.339 -198.831 -81.3557 PRESSAVG: 4746000 -31.6428 -20.7712 5.81072 -20.7712 6.93707 15.6569 5.81074 15.6569 50.0388 GPRESSAVG: 4746000 -31.7112 -20.8513 5.47079 -20.8025 7.0605 15.8217 6.22528 15.7659 49.8307 TIMING: 4746000 CPU: 13013.4, 0.00261066/step Wall: 13013.4, 0.00261066/step, 0.184197 hours remaining, 210.230469 MB of memory in use. ENERGY: 4746000 587.0329 1817.4553 1726.1585 107.4951 -212354.1263 18364.4373 0.0000 0.0000 34397.2510 -155354.2961 298.3108 -189751.5471 -155265.0679 299.0641 37.9627 66.6553 562035.0695 8.4444 8.3933 PRESSURE: 4747000 -209.687 67.4365 -74.3042 67.4366 -237.523 -32.8318 -74.303 -32.8329 -371.582 GPRESSURE: 4747000 -157.233 35.8963 -31.5041 24.1085 -185.505 93.9094 -118.469 -15.0649 -370.29 PRESSAVG: 4747000 -31.2608 -17.8594 -22.6435 -17.8594 7.30967 -9.55274 -22.6435 -9.55275 43.7879 GPRESSAVG: 4747000 -31.1022 -18.0349 -22.6307 -17.6096 7.0404 -9.72918 -22.985 -8.84542 43.8795 TIMING: 4747000 CPU: 13016, 0.0025768/step Wall: 13016, 0.0025768/step, 0.181092 hours remaining, 210.230469 MB of memory in use. ENERGY: 4747000 616.8084 1750.3547 1716.6218 95.1049 -211265.5826 17670.5528 0.0000 0.0000 34471.0163 -154945.1237 298.9505 -189416.1400 -154849.5723 299.7455 -272.9308 -237.6758 563805.5958 6.6122 6.6059 PRESSURE: 4748000 104.736 40.4695 -180.989 40.4695 185.637 -80.4699 -180.989 -80.4694 178.41 GPRESSURE: 4748000 207.076 28.5494 -191.936 45.8925 129.14 -76.9905 -207.782 -83.4867 243.186 PRESSAVG: 4748000 -5.16273 -7.30043 -0.924471 -7.30046 -16.9852 -8.07969 -0.924433 -8.07973 20.4214 GPRESSAVG: 4748000 -5.49277 -7.36687 -0.586526 -7.2754 -16.8957 -8.12719 -1.08051 -7.95219 20.2572 TIMING: 4748000 CPU: 13018.6, 0.00257892/step Wall: 13018.6, 0.00257892/step, 0.180524 hours remaining, 210.230469 MB of memory in use. ENERGY: 4748000 590.3096 1756.0310 1690.4964 81.6686 -212426.9379 18532.6704 0.0000 0.0000 34415.7310 -155360.0310 298.4711 -189775.7620 -155266.7451 299.5164 156.2608 193.1340 562050.2059 -0.5755 -0.7104 LDB: ============= START OF LOAD BALANCING ============== 13022.6 LDB: ============== END OF LOAD BALANCING =============== 13022.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13022.6 LDB: ============= START OF LOAD BALANCING ============== 13022.9 LDB: Largest compute 5786 load 0.021840 is 18.3% of average load 0.119106 LDB: Average compute 0.001340 is 1.1% of average load 0.119106 LDB: TIME 13022.9 LOAD: AVG 0.119106 MAX 0.16656 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.949 MB LDB: TIME 13022.9 LOAD: AVG 0.119106 MAX 0.16656 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: TIME 13022.9 LOAD: AVG 0.119106 MAX 0.16656 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.02 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13022.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13022.9 PRESSURE: 4749000 -173.224 76.6616 293.791 76.6618 -54.4862 55.0301 293.792 55.0296 135.199 GPRESSURE: 4749000 -97.9644 -49.3292 335.808 152.301 -67.228 62.8265 265.325 16.886 169.053 PRESSAVG: 4749000 -25.7849 20.5169 21.0076 20.5169 3.78765 12.7736 21.0076 12.7736 46.7818 GPRESSAVG: 4749000 -25.6208 20.2876 20.962 20.6097 3.70111 13.2111 21.2018 12.3603 46.6504 TIMING: 4749000 CPU: 13021.1, 0.0025752/step Wall: 13021.1, 0.0025752/step, 0.179549 hours remaining, 209.148438 MB of memory in use. ENERGY: 4749000 594.2398 1796.7806 1720.3332 101.8070 -212195.8562 18353.9623 0.0000 0.0000 34311.7066 -155317.0267 297.5689 -189628.7333 -155222.6757 299.4120 -30.8371 1.2869 563925.5379 8.2615 8.2436 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4750000 WRITING COORDINATES TO RESTART FILE AT STEP 4750000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4750000 -88.1436 -128.868 -80.9108 -128.868 -83.5916 -96.8624 -80.9102 -96.86 135.036 GPRESSURE: 4750000 -83.3437 -120.903 -60.274 -160.852 -65.6864 -44.7614 -59.758 -47.4474 206.713 PRESSAVG: 4750000 15.6808 2.12674 4.84161 2.12674 -12.9918 -13.4412 4.84161 -13.4412 6.49351 GPRESSAVG: 4750000 15.224 2.37817 5.39788 1.70087 -12.8094 -13.6721 5.07856 -13.0277 6.81225 TIMING: 4750000 CPU: 13024.2, 0.0030356/step Wall: 13024.2, 0.0030356/step, 0.210805 hours remaining, 209.148438 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: 4750000 649.9185 1747.0558 1732.5352 105.5693 -213008.5691 18488.5698 0.0000 0.0000 34679.7155 -155605.2051 300.7605 -190284.9205 -155519.4700 298.6587 -12.2331 19.2275 561381.7149 3.0608 3.0756 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4750000 WRITING VELOCITIES TO RESTART FILE AT STEP 4750000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4751000 27.0788 89.9687 -40.3565 89.9692 170.385 -64.0299 -40.3571 -64.031 126.491 GPRESSURE: 4751000 19.1703 117.025 -53.2657 135.601 230.029 -10.3315 11.4532 -91.3897 166.73 PRESSAVG: 4751000 -33.7446 -11.757 1.74363 -11.757 6.00553 24.081 1.74361 24.0811 35.152 GPRESSAVG: 4751000 -33.5581 -11.2962 1.18585 -12.2202 5.74797 24.4991 1.44912 23.8374 34.9967 TIMING: 4751000 CPU: 13026.8, 0.00260351/step Wall: 13026.8, 0.00260351/step, 0.180076 hours remaining, 209.148438 MB of memory in use. ENERGY: 4751000 590.3952 1791.4813 1699.8314 120.7553 -212227.3056 18378.4052 0.0000 0.0000 34378.6150 -155267.8223 298.1492 -189646.4372 -155177.9805 298.3869 107.9847 138.6430 563212.1819 2.4710 2.3955 PRESSURE: 4752000 -114.846 131.73 -35.865 131.73 -47.6615 -46.8263 -35.8652 -46.8269 -213.594 GPRESSURE: 4752000 -66.2619 127.558 -37.6928 156.875 -21.5103 -83.1671 -66.1736 0.700146 -185.577 PRESSAVG: 4752000 0.360703 36.8647 6.16465 36.8647 12.1376 -4.1533 6.16464 -4.15334 -18.0882 GPRESSAVG: 4752000 0.379877 36.0534 6.54998 37.5301 12.2343 -4.73609 6.59894 -4.10441 -17.8789 TIMING: 4752000 CPU: 13029.3, 0.00256103/step Wall: 13029.3, 0.00256103/step, 0.176426 hours remaining, 209.148438 MB of memory in use. ENERGY: 4752000 587.5570 1836.6913 1693.6686 104.4777 -212481.6503 18144.9113 0.0000 0.0000 34520.3382 -155594.0062 299.3783 -190114.3445 -155498.8434 299.2181 -125.3672 -91.1164 562224.8711 -1.8633 -1.7549 LDB: ============= START OF LOAD BALANCING ============== 13033.4 LDB: ============== END OF LOAD BALANCING =============== 13033.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13033.4 LDB: ============= START OF LOAD BALANCING ============== 13033.6 LDB: Largest compute 5786 load 0.021602 is 18.1% of average load 0.119142 LDB: Average compute 0.001344 is 1.1% of average load 0.119142 LDB: TIME 13033.6 LOAD: AVG 0.119142 MAX 0.169576 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.75 MB LDB: TIME 13033.6 LOAD: AVG 0.119142 MAX 0.169576 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: TIME 13033.6 LOAD: AVG 0.119142 MAX 0.169576 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: ============== END OF LOAD BALANCING =============== 13033.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13033.6 PRESSURE: 4753000 -62.9223 -29.7843 86.484 -29.7855 148.437 -73.5873 86.4831 -73.5852 27.3995 GPRESSURE: 4753000 -32.7627 -48.5542 23.6319 -42.2706 185.491 -24.3651 110.317 -114.227 76.2985 PRESSAVG: 4753000 17.116 10.3242 9.38886 10.3242 -18.1543 -16.0961 9.38884 -16.0961 6.47296 GPRESSAVG: 4753000 17.1196 10.6297 9.27123 10.2092 -18.1661 -16.1839 9.02516 -16.3973 6.55036 TIMING: 4753000 CPU: 13031.9, 0.00258609/step Wall: 13031.9, 0.00258609/step, 0.177435 hours remaining, 210.296875 MB of memory in use. ENERGY: 4753000 605.9513 1772.8231 1726.9835 105.0321 -212604.3617 18223.8586 0.0000 0.0000 34730.6201 -155439.0929 301.2019 -190169.7131 -155335.8786 299.1960 37.6382 76.3424 561055.5050 1.8115 1.8346 PRESSURE: 4754000 -102.009 140.185 16.9396 140.186 75.5021 -29.4275 16.9398 -29.4279 99.3352 GPRESSURE: 4754000 -53.8346 110.324 30.8857 103.163 103.545 -18.8066 40.307 15.5989 118.699 PRESSAVG: 4754000 -18.7121 25.4029 6.23607 25.403 21.8444 9.40819 6.23606 9.40821 -13.0416 GPRESSAVG: 4754000 -18.8163 25.5209 5.86175 25.3223 21.9639 9.42991 6.27628 9.64759 -13.0692 TIMING: 4754000 CPU: 13034.5, 0.00256764/step Wall: 13034.5, 0.00256764/step, 0.175456 hours remaining, 210.296875 MB of memory in use. ENERGY: 4754000 621.8051 1748.6096 1740.8514 100.0738 -212666.8767 18347.1507 0.0000 0.0000 34447.1322 -155661.2539 298.7434 -190108.3861 -155565.1954 298.9549 24.2762 56.1366 560587.3938 -3.3031 -3.3072 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 -92.5048 -20.6208 173.372 -20.6185 7.64976 -43.6842 173.371 -43.6835 -137.072 GPRESSURE: 4755000 -49.763 -1.16106 150.818 -71.1107 44.362 -51.35 169.607 -24.2797 -121.536 PRESSAVG: 4755000 14.142 -8.6831 13.8954 -8.68309 -32.0366 7.70683 13.8954 7.70682 2.86462 GPRESSAVG: 4755000 13.9462 -8.67962 14.0574 -8.46254 -31.7038 7.95504 14.3612 7.73925 2.81931 TIMING: 4755000 CPU: 13037.1, 0.00261387/step Wall: 13037.1, 0.00261387/step, 0.177888 hours remaining, 210.296875 MB of memory in use. ENERGY: 4755000 599.0965 1771.4363 1679.5739 105.7078 -212105.3466 17960.5077 0.0000 0.0000 34453.5235 -155535.5009 298.7988 -189989.0244 -155434.4454 298.0865 -73.9757 -42.3125 561713.0894 -5.0100 -4.9794 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4755000 PRESSURE: 4756000 56.5457 194.567 -293.105 194.568 -118.049 106.832 -293.104 106.831 -41.4826 GPRESSURE: 4756000 117.854 267.442 -357.173 200.979 -56.5432 108.109 -259.815 74.918 -52.734 PRESSAVG: 4756000 77.298 -0.904968 23.8058 -0.904976 -40.7944 13.0765 23.8057 13.0765 -27.9398 GPRESSAVG: 4756000 77.4949 -0.844695 23.8932 -1.18415 -40.7595 13.2068 23.3597 12.5333 -28.1968 TIMING: 4756000 CPU: 13039.7, 0.00256524/step Wall: 13039.7, 0.00256524/step, 0.173866 hours remaining, 210.296875 MB of memory in use. ENERGY: 4756000 576.8984 1806.6819 1718.0640 94.1361 -212210.3277 18328.8523 0.0000 0.0000 34553.9562 -155131.7387 299.6698 -189685.6949 -155037.7247 299.4025 -34.3287 2.8591 561791.9032 2.8546 2.8462 LDB: ============= START OF LOAD BALANCING ============== 13043.7 LDB: ============== END OF LOAD BALANCING =============== 13043.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13043.7 LDB: ============= START OF LOAD BALANCING ============== 13044 LDB: Largest compute 5832 load 0.023247 is 19.5% of average load 0.119051 LDB: Average compute 0.001344 is 1.1% of average load 0.119051 LDB: TIME 13044 LOAD: AVG 0.119051 MAX 0.167994 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.801 MB LDB: TIME 13044 LOAD: AVG 0.119051 MAX 0.167994 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: TIME 13044 LOAD: AVG 0.119051 MAX 0.167994 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: ============== END OF LOAD BALANCING =============== 13044 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13044 PRESSURE: 4757000 258.202 -66.6008 142.773 -66.6002 233.617 85.7642 142.771 85.7632 -165.97 GPRESSURE: 4757000 260.55 -99.6038 189.224 -42.1071 274.39 39.742 166.334 93.7467 -120.678 PRESSAVG: 4757000 4.5484 -1.33863 -20.3433 -1.33861 0.865634 -14.6054 -20.3433 -14.6054 11.5277 GPRESSAVG: 4757000 4.35949 -1.27912 -20.1667 -1.45461 0.856239 -15.0192 -20.2447 -14.3221 11.862 TIMING: 4757000 CPU: 13042.3, 0.00258447/step Wall: 13042.3, 0.00258447/step, 0.174451 hours remaining, 209.652344 MB of memory in use. ENERGY: 4757000 640.2423 1833.5147 1676.3781 102.7685 -212397.8488 18388.3934 0.0000 0.0000 34570.6215 -155185.9302 299.8144 -189756.5517 -155088.9554 300.0294 108.6160 138.0872 560235.3118 5.6472 5.6926 PRESSURE: 4758000 25.1913 -112.341 -19.6055 -112.341 -241.157 98.0273 -19.6057 98.0269 256.551 GPRESSURE: 4758000 82.75 -155.968 44.153 -100.183 -230.303 116.588 -49.862 93.145 293.065 PRESSAVG: 4758000 19.7754 -5.57378 3.45585 -5.57376 -39.7978 -12.0827 3.45582 -12.0828 31.0858 GPRESSAVG: 4758000 19.9777 -5.55941 3.35109 -5.82848 -39.9148 -11.8767 3.74538 -12.4186 30.89 TIMING: 4758000 CPU: 13044.8, 0.00257561/step Wall: 13044.8, 0.00257561/step, 0.173138 hours remaining, 209.652344 MB of memory in use. ENERGY: 4758000 646.1865 1768.0984 1689.7258 89.4402 -212350.8208 18460.9755 0.0000 0.0000 34546.2304 -155150.1640 299.6028 -189696.3944 -155061.5269 299.8483 13.5286 48.5041 563310.6500 3.6878 3.6509 PRESSURE: 4759000 159.538 -52.1724 -3.41272 -52.1718 65.6124 33.1107 -3.41287 33.1104 236.546 GPRESSURE: 4759000 198.705 -136.189 11.5366 -52.3757 72.0993 114.755 41.3474 73.1609 276.457 PRESSAVG: 4759000 2.77073 -44.3472 18.482 -44.3473 -25.4874 -21.818 18.482 -21.818 33.3592 GPRESSAVG: 4759000 2.81781 -44.6218 18.3407 -44.1485 -25.7225 -21.9785 18.547 -22.1749 33.5761 TIMING: 4759000 CPU: 13047.4, 0.00257103/step Wall: 13047.4, 0.00257103/step, 0.172116 hours remaining, 209.652344 MB of memory in use. ENERGY: 4759000 602.0876 1794.0570 1701.4841 94.2080 -212417.4334 18535.6722 0.0000 0.0000 34416.6925 -155273.2320 298.4794 -189689.9245 -155186.1855 299.7919 153.8986 182.4204 562296.6907 3.5475 3.5572 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4760000 WRITING COORDINATES TO RESTART FILE AT STEP 4760000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4760000 -101.776 2.95293 121.347 2.95256 -264.76 -24.049 121.346 -24.0487 -226.332 GPRESSURE: 4760000 -88.2008 53.0044 74.7497 2.38866 -185.022 -43.8056 123.02 -60.5531 -217.83 PRESSAVG: 4760000 43.2902 -6.81675 -24.0078 -6.81676 -25.2763 24.0526 -24.0079 24.0526 -3.26493 GPRESSAVG: 4760000 43.2213 -6.67715 -23.8299 -6.83431 -25.0889 23.9919 -24.3884 24.3464 -3.44015 TIMING: 4760000 CPU: 13051.4, 0.00398726/step Wall: 13051.4, 0.00398726/step, 0.265817 hours remaining, 209.652344 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: 4760000 616.3535 1765.8821 1723.1613 101.6185 -212170.4516 17949.8376 0.0000 0.0000 34307.7923 -155705.8063 297.5350 -190013.5986 -155613.4056 299.3905 -197.6225 -163.6844 560887.3308 4.9163 4.8974 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4760000 WRITING VELOCITIES TO RESTART FILE AT STEP 4760000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13055.4 LDB: ============== END OF LOAD BALANCING =============== 13055.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13055.4 LDB: ============= START OF LOAD BALANCING ============== 13055.7 LDB: Largest compute 5832 load 0.023094 is 19.4% of average load 0.119081 LDB: Average compute 0.001339 is 1.1% of average load 0.119081 LDB: TIME 13055.7 LOAD: AVG 0.119081 MAX 0.167934 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.457 MB LDB: TIME 13055.7 LOAD: AVG 0.119081 MAX 0.167934 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.527 MB LDB: TIME 13055.7 LOAD: AVG 0.119081 MAX 0.167934 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.527 MB LDB: ============== END OF LOAD BALANCING =============== 13055.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13055.7 PRESSURE: 4761000 -234.408 -96.2732 -119.283 -96.2729 -146.892 -65.1545 -119.282 -65.1557 84.4469 GPRESSURE: 4761000 -180.617 -108.322 -63.2945 -80.5877 -140.514 -123.079 -175.749 10.9307 109.235 PRESSAVG: 4761000 -8.14351 2.90773 -6.22474 2.90773 -0.0697883 1.11414 -6.22471 1.11415 -2.57577 GPRESSAVG: 4761000 -8.27909 2.71507 -6.43874 2.87184 -0.344427 1.08937 -5.82961 1.22086 -2.45481 TIMING: 4761000 CPU: 13054, 0.00260825/step Wall: 13054, 0.00260825/step, 0.173159 hours remaining, 208.687500 MB of memory in use. ENERGY: 4761000 601.5835 1777.1309 1716.0502 107.7967 -212203.9853 18097.4296 0.0000 0.0000 34658.2380 -155245.7564 300.5742 -189903.9945 -155150.8120 299.1219 -98.9510 -70.6319 560955.4334 -3.5964 -3.6928 PRESSURE: 4762000 45.1078 61.3765 44.6419 61.3761 -121.353 -46.405 44.6421 -46.4038 -37.938 GPRESSURE: 4762000 107.596 -35.9532 123.879 108.102 -101.915 -93.5057 39.0853 -25.9828 -16.4086 PRESSAVG: 4762000 4.63111 3.23556 -12.8301 3.23555 12.4236 33.0752 -12.8301 33.0752 -9.00235 GPRESSAVG: 4762000 4.8788 3.67569 -12.4601 2.87912 12.2487 33.4323 -12.8381 32.9235 -9.16339 TIMING: 4762000 CPU: 13056.6, 0.00258638/step Wall: 13056.6, 0.00258638/step, 0.170989 hours remaining, 208.687500 MB of memory in use. ENERGY: 4762000 581.1084 1764.3358 1715.3747 97.6811 -212612.5792 18185.3270 0.0000 0.0000 34545.5098 -155723.2424 299.5966 -190268.7521 -155619.5962 299.3495 -38.0611 -3.5757 560680.7968 2.6841 2.6547 PRESSURE: 4763000 -133.312 38.0483 -5.17905 38.0483 -87.9258 10.1304 -5.17976 10.1309 -1.79229 GPRESSURE: 4763000 -60.3448 -50.5527 29.1105 106.431 -56.7517 2.78945 15.5921 -66.7607 0.0540375 PRESSAVG: 4763000 6.2384 -16.1576 -4.00277 -16.1577 9.74388 7.30047 -4.0028 7.30044 7.46276 GPRESSAVG: 4763000 5.82942 -16.4424 -4.18768 -16.2201 9.74821 7.14698 -4.20159 7.4055 7.6059 TIMING: 4763000 CPU: 13059.2, 0.00258442/step Wall: 13059.2, 0.00258442/step, 0.170141 hours remaining, 208.687500 MB of memory in use. ENERGY: 4763000 631.1193 1736.6967 1696.6920 102.1794 -212576.5501 18244.7624 0.0000 0.0000 34454.3118 -155710.7884 298.8057 -190165.1003 -155614.4287 298.4104 -74.3434 -39.0142 561604.7133 7.8150 7.7278 PRESSURE: 4764000 222.401 -2.56903 37.6368 -2.56774 -0.615086 -60.0142 37.637 -60.0144 0.0151738 GPRESSURE: 4764000 236.252 -11.7063 2.81733 -5.74181 27.1195 -48.9233 59.1454 -54.4214 49.7219 PRESSAVG: 4764000 11.7307 -3.76649 -32.5833 -3.76655 2.26752 -25.2192 -32.5833 -25.2192 -25.3287 GPRESSAVG: 4764000 11.7159 -4.08719 -32.4613 -3.73074 2.21262 -25.5962 -32.67 -25.6591 -25.2991 TIMING: 4764000 CPU: 13061.8, 0.00257523/step Wall: 13061.8, 0.00257523/step, 0.16882 hours remaining, 208.687500 MB of memory in use. ENERGY: 4764000 583.4562 1803.3482 1736.2388 100.0947 -212092.3193 18279.6305 0.0000 0.0000 34407.8828 -155181.6682 298.4030 -189589.5510 -155087.9498 298.9016 73.9336 104.3645 561755.3081 -3.7768 -3.7902 LDB: ============= START OF LOAD BALANCING ============== 13065.8 LDB: ============== END OF LOAD BALANCING =============== 13065.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13065.8 LDB: ============= START OF LOAD BALANCING ============== 13066 LDB: Largest compute 5832 load 0.024838 is 20.9% of average load 0.119052 LDB: Average compute 0.001345 is 1.1% of average load 0.119052 LDB: TIME 13066.1 LOAD: AVG 0.119052 MAX 0.168142 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.438 MB LDB: TIME 13066.1 LOAD: AVG 0.119052 MAX 0.168142 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: TIME 13066.1 LOAD: AVG 0.119052 MAX 0.168142 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.512 MB LDB: ============== END OF LOAD BALANCING =============== 13066.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13066.1 PRESSURE: 4765000 68.9172 79.5449 82.991 79.5429 -232.042 -47.5637 82.993 -47.5644 -336.046 GPRESSURE: 4765000 47.4913 -16.3102 109.025 81.4339 -179.156 -9.98739 68.273 -89.7483 -267.428 PRESSAVG: 4765000 28.8399 -14.5394 7.1341 -14.5394 -9.93155 5.6855 7.13413 5.68554 -5.9821 GPRESSAVG: 4765000 28.9988 -14.3311 7.34049 -14.5098 -9.92882 6.24061 7.7526 5.82611 -5.66542 TIMING: 4765000 CPU: 13064.4, 0.00260525/step Wall: 13064.4, 0.00260525/step, 0.170065 hours remaining, 208.378906 MB of memory in use. ENERGY: 4765000 613.5269 1803.8266 1716.8768 102.2838 -212435.9050 18159.1123 0.0000 0.0000 34407.5214 -155632.7573 298.3999 -190040.2786 -155531.7743 299.0436 -166.3904 -133.0310 561516.6284 4.3087 4.4682 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4765000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4765000 WRITING COORDINATES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4765000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4766000 71.6866 -230.24 -13.3085 -230.24 -23.0573 23.0825 -13.31 23.0818 -61.9573 GPRESSURE: 4766000 105.872 -172.789 -14.6588 -306.874 3.03159 54.8808 -18.4274 37.1822 -13.7431 PRESSAVG: 4766000 10.3634 -25.8708 2.96511 -25.8708 -13.503 -14.4395 2.96511 -14.4394 0.770217 GPRESSAVG: 4766000 10.3907 -25.7327 3.44866 -25.9488 -13.4671 -14.7146 2.1593 -14.2684 1.01161 TIMING: 4766000 CPU: 13067, 0.00260393/step Wall: 13067, 0.00260393/step, 0.169255 hours remaining, 208.582031 MB of memory in use. ENERGY: 4766000 580.7331 1766.6909 1721.6658 95.5980 -212659.0867 18403.6286 0.0000 0.0000 34230.3507 -155860.4197 296.8634 -190090.7704 -155763.2642 298.3419 -4.4426 31.7201 560975.4322 -0.7898 -0.6883 PRESSURE: 4767000 -49.0218 -84.3284 45.1052 -84.3289 112.316 9.13988 45.1049 9.14048 70.307 GPRESSURE: 4767000 -38.8621 -59.4733 3.34159 -141.278 168.533 -45.4413 69.0914 92.7165 107.296 PRESSAVG: 4767000 -29.9008 -8.69831 24.7061 -8.69828 -5.8718 12.4826 24.7061 12.4826 25.0337 GPRESSAVG: 4767000 -30.0282 -9.16287 24.3396 -8.47004 -5.57066 12.3641 25.5219 12.5132 24.7756 TIMING: 4767000 CPU: 13069.5, 0.00258206/step Wall: 13069.5, 0.00258206/step, 0.167117 hours remaining, 208.582031 MB of memory in use. ENERGY: 4767000 597.7966 1850.1644 1704.8982 101.2644 -212986.8328 18436.1580 0.0000 0.0000 34402.3945 -155894.1568 298.3554 -190296.5513 -155805.4927 297.9428 44.5336 78.9890 560548.7472 -3.5796 -3.6077 PRESSURE: 4768000 97.2759 40.2326 -148.869 40.2334 -272.85 -57.3644 -148.869 -57.3652 -44.0868 GPRESSURE: 4768000 106.732 128.077 -182.064 53.0945 -222.141 -75.1454 -75.2131 -57.548 -5.32359 PRESSAVG: 4768000 17.2491 23.7604 -0.782433 23.7604 20.3698 -3.12819 -0.782433 -3.12817 -18.9741 GPRESSAVG: 4768000 17.2786 23.9002 -0.600364 23.5381 20.2809 -3.23182 -1.37196 -2.99756 -19.1757 TIMING: 4768000 CPU: 13072.1, 0.0025778/step Wall: 13072.1, 0.0025778/step, 0.166125 hours remaining, 208.582031 MB of memory in use. ENERGY: 4768000 567.5740 1861.4222 1706.3088 101.6119 -212559.9749 18265.3441 0.0000 0.0000 34169.4944 -155888.2194 296.3356 -190057.7138 -155795.4708 298.2149 -73.2201 -40.2443 562454.9360 6.2149 6.1279 LDB: ============= START OF LOAD BALANCING ============== 13076.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13076.2 LDB: =============== DONE WITH MIGRATION ================ 13076.2 LDB: ============= START OF LOAD BALANCING ============== 13076.4 LDB: Largest compute 5832 load 0.023557 is 19.8% of average load 0.119101 LDB: Average compute 0.001338 is 1.1% of average load 0.119101 LDB: TIME 13076.4 LOAD: AVG 0.119101 MAX 0.168637 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 13076.4 LOAD: AVG 0.119101 MAX 0.168637 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 13076.4 LOAD: AVG 0.119101 MAX 0.168637 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: ============== END OF LOAD BALANCING =============== 13076.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13076.4 PRESSURE: 4769000 155.446 -88.8671 -76.3012 -88.8679 -153.844 -144.858 -76.3007 -144.857 92.9306 GPRESSURE: 4769000 216.472 -17.0745 -73.0563 -130.145 -181.912 -111.187 -57.0123 -125.644 170.379 PRESSAVG: 4769000 27.1171 -36.3531 -26.6637 -36.3531 -30.6848 15.4074 -26.6637 15.4074 19.9592 GPRESSAVG: 4769000 27.3189 -36.7195 -26.8021 -36.0374 -31.0515 15.7559 -26.7417 15.1498 20.143 TIMING: 4769000 CPU: 13074.7, 0.00259154/step Wall: 13074.7, 0.00259154/step, 0.166291 hours remaining, 209.148438 MB of memory in use. ENERGY: 4769000 558.6684 1776.4666 1730.5781 92.8763 -212567.4501 18281.2902 0.0000 0.0000 34300.0914 -155827.4791 297.4682 -190127.5705 -155743.5667 298.3613 31.5109 68.3129 560050.6626 5.4638 5.4701 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: 4770000 -160.5 -65.0133 61.8063 -65.014 -51.3991 71.2715 61.8073 71.2706 -122.783 GPRESSURE: 4770000 -115.346 -59.9995 8.57148 -67.8702 -11.7684 78.5863 48.8498 -47.3602 -104.955 PRESSAVG: 4770000 -16.1825 -24.3155 -7.82194 -24.3155 32.6748 -1.59474 -7.82195 -1.59481 -1.89619 GPRESSAVG: 4770000 -16.6346 -24.1828 -7.58402 -24.7983 32.627 -1.81352 -7.92541 -1.43836 -1.69539 TIMING: 4770000 CPU: 13077.5, 0.00278159/step Wall: 13077.5, 0.00278159/step, 0.177712 hours remaining, 209.148438 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: 4770000 578.5178 1797.0764 1716.1637 97.7626 -211762.4220 18057.1346 0.0000 0.0000 34175.4523 -155340.3145 296.3872 -189515.7667 -155253.4077 298.7384 -111.5609 -77.3565 560675.8154 4.8654 4.7657 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4770000 PRESSURE: 4771000 31.2662 -61.069 -139.394 -61.0693 -274.179 108.233 -139.395 108.234 -168.498 GPRESSURE: 4771000 71.2182 -50.9115 -76.1186 -89.2211 -218.648 69.9211 -170.715 111.589 -172.865 PRESSAVG: 4771000 39.0557 -20.5386 3.86658 -20.5386 -13.1444 8.03861 3.86659 8.03859 -19.9721 GPRESSAVG: 4771000 39.1964 -20.4532 3.76003 -20.1516 -13.1867 7.73711 4.07402 8.37603 -20.0382 TIMING: 4771000 CPU: 13080.1, 0.00258791/step Wall: 13080.1, 0.00258791/step, 0.16462 hours remaining, 209.148438 MB of memory in use. ENERGY: 4771000 621.5962 1773.7974 1732.4583 102.9881 -212040.1017 17953.9050 0.0000 0.0000 34539.6036 -155315.7533 299.5454 -189855.3568 -155213.7037 299.0476 -137.1370 -106.7650 562034.4165 1.9798 1.9905 PRESSURE: 4772000 91.8306 -35.0912 14.1294 -35.0896 164.082 4.94327 14.1294 4.94304 -109.926 GPRESSURE: 4772000 184.069 -43.6575 -8.07664 3.09889 191.526 11.3098 -19.9265 -7.30487 -129.228 PRESSAVG: 4772000 5.82328 10.7632 17.7766 10.7632 -10.1126 22.4671 17.7767 22.4671 4.79355 GPRESSAVG: 4772000 5.60999 10.4788 17.5057 10.3422 -9.89679 23.1763 17.6599 21.9812 4.59783 TIMING: 4772000 CPU: 13082.7, 0.00257872/step Wall: 13082.7, 0.00257872/step, 0.163319 hours remaining, 209.148438 MB of memory in use. ENERGY: 4772000 603.4755 1788.7983 1709.7919 103.0096 -212150.8739 18043.6609 0.0000 0.0000 34596.0726 -155306.0650 300.0351 -189902.1376 -155214.3346 299.8743 48.6623 82.1224 561268.5824 0.1681 0.1037 LDB: ============= START OF LOAD BALANCING ============== 13086.7 LDB: ============== END OF LOAD BALANCING =============== 13086.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13086.7 LDB: ============= START OF LOAD BALANCING ============== 13087 LDB: Largest compute 5832 load 0.023928 is 20.1% of average load 0.119060 LDB: Average compute 0.001345 is 1.1% of average load 0.119060 LDB: TIME 13087 LOAD: AVG 0.11906 MAX 0.170366 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 13087 LOAD: AVG 0.11906 MAX 0.170366 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: TIME 13087 LOAD: AVG 0.11906 MAX 0.170366 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.66 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13087 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13087 PRESSURE: 4773000 -102.242 153.443 -79.6093 153.443 64.9035 -179.785 -79.6097 -179.785 131.946 GPRESSURE: 4773000 -62.3326 207.395 -134.407 104.45 164.101 -121.396 -22.6874 -133.787 84.5469 PRESSAVG: 4773000 24.0276 -12.563 -6.53947 -12.5631 -20.6694 3.79623 -6.53942 3.79617 -0.130219 GPRESSAVG: 4773000 24.1653 -12.5486 -6.64852 -12.3797 -20.8532 3.36728 -6.3206 4.09181 -0.0525944 TIMING: 4773000 CPU: 13085.2, 0.00258698/step Wall: 13085.2, 0.00258698/step, 0.163124 hours remaining, 208.945312 MB of memory in use. ENERGY: 4773000 578.8955 1777.9556 1721.5663 98.5587 -212230.1232 18090.0337 0.0000 0.0000 34592.3821 -155370.7313 300.0031 -189963.1134 -155269.7997 299.4602 31.5360 62.1052 560922.4266 1.0760 1.0865 PRESSURE: 4774000 58.3009 -229.877 -116.282 -229.877 -68.6214 -62.3923 -116.281 -62.3939 108.273 GPRESSURE: 4774000 120.339 -247.884 -92.8256 -166.72 -21.1912 -50.5359 -80.4863 -55.6636 102.214 PRESSAVG: 4774000 12.0889 -12.0538 -27.7133 -12.0537 2.1807 -28.1725 -27.7133 -28.1725 11.458 GPRESSAVG: 4774000 12.1106 -12.0568 -27.5329 -12.0653 2.0612 -27.9846 -28.139 -28.4251 11.4313 TIMING: 4774000 CPU: 13087.8, 0.00257108/step Wall: 13087.8, 0.00257108/step, 0.161407 hours remaining, 208.945312 MB of memory in use. ENERGY: 4774000 595.2842 1765.7469 1726.6739 97.9744 -212525.8666 18432.4054 0.0000 0.0000 34649.6926 -155258.0891 300.5001 -189907.7818 -155161.5965 299.6395 32.6508 67.1207 561258.0686 8.5759 8.5344 PRESSURE: 4775000 75.0284 32.9088 173.167 32.9093 -63.6269 -2.08002 173.168 -2.08016 -186.552 GPRESSURE: 4775000 81.3725 44.8186 211.492 27.8198 -33.192 73.7485 161.072 -42.2159 -128.658 PRESSAVG: 4775000 10.7086 -7.00885 1.47852 -7.00888 10.2052 0.0454308 1.47851 0.0454729 -18.255 GPRESSAVG: 4775000 10.5501 -6.90135 2.02284 -6.99486 10.3976 -0.00149406 1.43996 0.0350172 -18.3713 TIMING: 4775000 CPU: 13090.4, 0.00257514/step Wall: 13090.4, 0.00257514/step, 0.160946 hours remaining, 208.945312 MB of memory in use. ENERGY: 4775000 627.2748 1786.5449 1698.2319 90.1090 -211646.5507 18078.2264 0.0000 0.0000 34592.6427 -154773.5210 300.0053 -189366.1637 -154681.5646 300.0124 -58.3835 -26.8258 562868.4894 0.8863 0.8588 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 -123.142 -51.8675 112.012 -51.8664 -198.89 -6.59888 112.014 -6.59953 -42.1541 GPRESSURE: 4776000 -111.782 -60.2968 127.265 -50.0606 -170.962 -84.3678 80.2617 42.6973 11.9958 PRESSAVG: 4776000 14.4052 -12.7706 -36.4015 -12.7706 -27.2327 -29.7555 -36.4015 -29.7555 35.6034 GPRESSAVG: 4776000 14.4671 -12.7794 -36.5734 -13.0013 -27.5269 -29.7525 -36.0144 -29.4101 35.5613 TIMING: 4776000 CPU: 13093, 0.00261969/step Wall: 13093, 0.00261969/step, 0.163003 hours remaining, 208.945312 MB of memory in use. ENERGY: 4776000 595.4585 1823.5936 1680.8311 95.0879 -211979.0833 18139.6788 0.0000 0.0000 34881.6200 -154762.8134 302.5115 -189644.4334 -154669.6735 301.1309 -121.3956 -90.2494 562502.0199 7.5920 7.5005 LDB: ============= START OF LOAD BALANCING ============== 13097 LDB: ============== END OF LOAD BALANCING =============== 13097 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13097 LDB: ============= START OF LOAD BALANCING ============== 13097.3 LDB: Largest compute 5832 load 0.023601 is 19.8% of average load 0.118954 LDB: Average compute 0.001340 is 1.1% of average load 0.118954 LDB: TIME 13097.3 LOAD: AVG 0.118954 MAX 0.1702 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.258 MB LDB: TIME 13097.3 LOAD: AVG 0.118954 MAX 0.1702 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: TIME 13097.3 LOAD: AVG 0.118954 MAX 0.1702 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.336 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13097.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13097.3 PRESSURE: 4777000 -154.348 -30.226 -145.564 -30.2256 -112.727 -112.59 -145.563 -112.591 -57.0231 GPRESSURE: 4777000 -151.653 -131.809 -134.85 -54.1356 -75.6597 -102.054 -149.549 -111.385 -2.19811 PRESSAVG: 4777000 3.55728 -18.6211 9.89839 -18.6211 -25.5267 -32.9574 9.89838 -32.9574 26.1698 GPRESSAVG: 4777000 3.53483 -18.6377 9.54098 -18.7935 -25.2588 -32.9261 9.69648 -33.0015 25.9414 TIMING: 4777000 CPU: 13095.6, 0.00259516/step Wall: 13095.6, 0.00259516/step, 0.160756 hours remaining, 208.683594 MB of memory in use. ENERGY: 4777000 601.6116 1790.5248 1730.8449 86.3798 -211642.4967 17942.9655 0.0000 0.0000 34466.8609 -155023.3093 298.9145 -189490.1702 -154924.2750 300.7187 -108.0329 -76.5034 563539.3773 1.4002 1.4058 PRESSURE: 4778000 -181.111 124.946 52.9542 124.946 -100.165 182.743 52.9544 182.744 -105.598 GPRESSURE: 4778000 -159.545 205.018 80.646 105.969 -66.1964 195.199 8.59926 134.596 -56.1578 PRESSAVG: 4778000 3.47417 -12.3463 26.4207 -12.3463 24.1972 -35.0264 26.4207 -35.0264 -20.2634 GPRESSAVG: 4778000 3.41673 -12.6762 26.2837 -12.2418 24.0868 -35.5249 26.5636 -34.9282 -20.1854 TIMING: 4778000 CPU: 13098.2, 0.00259/step Wall: 13098.2, 0.00259/step, 0.159717 hours remaining, 208.886719 MB of memory in use. ENERGY: 4778000 609.2601 1820.6842 1738.9727 104.8057 -212293.0275 18151.7329 0.0000 0.0000 34514.3969 -155353.1750 299.3267 -189867.5719 -155264.0174 299.8242 -128.9581 -93.9665 563244.1864 2.4693 2.4394 PRESSURE: 4779000 -71.8445 -41.9258 45.6446 -41.9268 -17.3964 -25.9966 45.6444 -25.9971 95.0152 GPRESSURE: 4779000 -59.4469 -70.2423 29.3198 -60.8503 -8.37851 0.857665 30.1233 -10.6105 177.078 PRESSAVG: 4779000 3.35119 7.52864 -5.80543 7.52863 -21.2124 -6.88929 -5.80546 -6.8893 24.2833 GPRESSAVG: 4779000 3.13068 8.05123 -5.8003 7.36165 -21.1258 -6.30355 -5.58894 -7.33484 24.5663 TIMING: 4779000 CPU: 13100.8, 0.0025841/step Wall: 13100.8, 0.0025841/step, 0.158635 hours remaining, 208.886719 MB of memory in use. ENERGY: 4779000 587.0500 1782.1172 1742.4633 99.5546 -212067.4659 18255.5819 0.0000 0.0000 34433.4065 -155167.2924 298.6244 -189600.6989 -155071.2254 299.3581 1.9248 36.4177 561838.5338 2.1407 2.1904 PRESSURE: 4780000 9.76091 -36.8976 -113.035 -36.8975 -311.534 -130.391 -113.033 -130.39 -43.9933 GPRESSURE: 4780000 20.2185 -87.604 -72.3151 -5.95668 -263.86 -210.198 -31.8691 -126.259 3.54169 PRESSAVG: 4780000 22.295 -21.6596 21.0709 -21.6596 -0.416901 -25.4626 21.0708 -25.4626 -24.046 GPRESSAVG: 4780000 22.4034 -22.0959 21.558 -21.1623 -0.594368 -26.3574 20.9494 -24.9086 -24.0202 TIMING: 4780000 CPU: 13103.4, 0.0025953/step Wall: 13103.4, 0.0025953/step, 0.158602 hours remaining, 208.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4780000 607.8085 1748.1402 1749.6903 97.9412 -212145.8456 18082.8765 0.0000 0.0000 34718.6311 -155140.7577 301.0980 -189859.3889 -155040.7602 299.6775 -115.2555 -80.0334 561948.2363 -0.7226 -0.7370 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 ============== 13107.4 LDB: ============== END OF LOAD BALANCING =============== 13107.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13107.4 LDB: ============= START OF LOAD BALANCING ============== 13107.7 LDB: Largest compute 5832 load 0.026384 is 22.1% of average load 0.119124 LDB: Average compute 0.001339 is 1.1% of average load 0.119124 LDB: TIME 13107.7 LOAD: AVG 0.119124 MAX 0.170039 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.398 MB LDB: TIME 13107.7 LOAD: AVG 0.119124 MAX 0.170039 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.527 MB LDB: TIME 13107.7 LOAD: AVG 0.119124 MAX 0.170039 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.527 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13107.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13107.7 PRESSURE: 4781000 128.157 -88.0645 92.4032 -88.0643 -58.2526 -111.659 92.404 -111.657 19.9313 GPRESSURE: 4781000 118.458 -82.1154 154.842 -102.453 -30.1856 -134.944 1.98408 -142.314 92.328 PRESSAVG: 4781000 -9.73888 -46.408 -7.03621 -46.408 23.0142 -14.2965 -7.03624 -14.2965 -18.7539 GPRESSAVG: 4781000 -9.91362 -46.0722 -7.07089 -46.9382 23.0349 -13.9323 -7.68722 -15.0144 -18.8174 TIMING: 4781000 CPU: 13106, 0.00262588/step Wall: 13106, 0.00262588/step, 0.159741 hours remaining, 208.378906 MB of memory in use. ENERGY: 4781000 581.2594 1787.6043 1730.6490 109.7843 -212745.5715 18358.5332 0.0000 0.0000 34654.1374 -155523.6037 300.5387 -190177.7412 -155434.2816 299.7051 29.9452 60.2001 561400.9885 -1.8262 -1.8987 PRESSURE: 4782000 229.966 3.09493 -107.508 3.09439 -163.317 22.3415 -107.508 22.3416 -179.648 GPRESSURE: 4782000 264.688 50.1771 -130.085 29.7562 -51.0389 81.4591 -125.068 36.4729 -226.686 PRESSAVG: 4782000 -21.1365 -23.3717 -46.9126 -23.3717 14.8808 -5.74464 -46.9127 -5.74462 14.3646 GPRESSAVG: 4782000 -21.228 -23.2876 -47.4252 -23.2927 15.0294 -6.20296 -46.3046 -5.82081 14.409 TIMING: 4782000 CPU: 13108.6, 0.00259273/step Wall: 13108.6, 0.00259273/step, 0.157004 hours remaining, 208.378906 MB of memory in use. ENERGY: 4782000 593.4796 1783.8976 1721.0622 102.1488 -212738.6529 18490.3055 0.0000 0.0000 34561.5186 -155486.2406 299.7354 -190047.7591 -155395.5374 299.1890 -37.6667 -4.3456 562050.7799 2.7030 2.7368 PRESSURE: 4783000 -134.631 195.415 19.8749 195.415 -5.55648 313.081 19.8746 313.082 38.0769 GPRESSURE: 4783000 -55.7218 179.56 67.7643 173.317 -41.7883 324.071 39.2105 310.941 90.4687 PRESSAVG: 4783000 0.529065 6.80133 14.3591 6.8013 1.54989 12.6098 14.3591 12.6098 -17.8231 GPRESSAVG: 4783000 0.251159 7.07792 14.9459 6.40075 1.53298 12.9765 13.9328 12.4525 -17.7825 TIMING: 4783000 CPU: 13111.2, 0.00259037/step Wall: 13111.2, 0.00259037/step, 0.156142 hours remaining, 208.378906 MB of memory in use. ENERGY: 4783000 615.0374 1739.3231 1726.4093 105.3947 -212616.7041 18328.3865 0.0000 0.0000 34674.0307 -155428.1223 300.7112 -190102.1531 -155332.3266 299.1531 -34.0368 -2.3471 561811.2234 -5.2481 -5.3328 PRESSURE: 4784000 -44.5538 -73.7445 -85.8033 -73.7431 -115.79 -120.82 -85.8042 -120.819 -218.858 GPRESSURE: 4784000 15.6275 -95.7489 -36.0507 -19.814 -144.351 -144.181 -179.72 -112.462 -147.597 PRESSAVG: 4784000 11.0851 -2.25731 -7.70219 -2.25728 -3.53738 9.21271 -7.70221 9.21271 -18.9393 GPRESSAVG: 4784000 11.5492 -2.21965 -7.8113 -2.14152 -3.56574 8.98868 -8.02677 9.298 -19.0813 TIMING: 4784000 CPU: 13113.8, 0.00260171/step Wall: 13113.8, 0.00260171/step, 0.156103 hours remaining, 208.378906 MB of memory in use. ENERGY: 4784000 605.6372 1735.2712 1714.7872 100.8960 -212292.6899 18068.0272 0.0000 0.0000 34533.1772 -155534.8939 299.4896 -190068.0711 -155446.6864 299.0595 -126.4005 -92.1068 561243.2460 -3.7972 -3.6993 LDB: ============= START OF LOAD BALANCING ============== 13117.8 LDB: ============== END OF LOAD BALANCING =============== 13117.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13117.8 LDB: ============= START OF LOAD BALANCING ============== 13118.1 LDB: Largest compute 5832 load 0.026665 is 22.4% of average load 0.119056 LDB: Average compute 0.001352 is 1.1% of average load 0.119056 LDB: TIME 13118.1 LOAD: AVG 0.119056 MAX 0.172 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 13118.1 LOAD: AVG 0.119056 MAX 0.172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: TIME 13118.1 LOAD: AVG 0.119056 MAX 0.172 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13118.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13118.1 PRESSURE: 4785000 -102.831 -117.864 -93.1658 -117.862 13.6698 120.092 -93.1655 120.09 -274.219 GPRESSURE: 4785000 -85.2197 -120.319 -218.999 -194.222 39.1933 166.301 -85.6818 131.552 -206.713 PRESSAVG: 4785000 -14.2157 6.81777 -34.538 6.81778 30.4025 19.4577 -34.538 19.4577 -21.0902 GPRESSAVG: 4785000 -14.2682 6.59311 -34.9556 6.46021 30.4247 19.8219 -34.3394 19.5904 -21.0362 TIMING: 4785000 CPU: 13116.4, 0.00261154/step Wall: 13116.4, 0.00261154/step, 0.155967 hours remaining, 209.718750 MB of memory in use. ENERGY: 4785000 618.5140 1793.5801 1735.4433 106.7895 -212379.7241 18269.0021 0.0000 0.0000 34465.3730 -155391.0221 298.9016 -189856.3951 -155294.0575 299.2575 -121.1267 -84.2465 563066.6744 -1.6345 -1.6266 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 38.3831 -69.9141 -52.7502 -69.9134 -3.0187 -6.973 -52.751 -6.97271 10.6689 GPRESSURE: 4786000 100.531 -7.15116 3.26942 -119.058 -19.3121 1.03792 -48.3524 1.6164 74.7881 PRESSAVG: 4786000 6.56827 -6.9 -5.49769 -6.90003 -6.72527 -9.45846 -5.49765 -9.45845 -7.03854 GPRESSAVG: 4786000 6.42548 -6.73595 -5.15419 -6.54483 -6.30056 -9.3026 -5.5181 -9.79431 -7.29563 TIMING: 4786000 CPU: 13119.1, 0.00266451/step Wall: 13119.1, 0.00266451/step, 0.15839 hours remaining, 210.046875 MB of memory in use. ENERGY: 4786000 635.8714 1817.9610 1732.8499 100.0028 -212581.9202 18429.2021 0.0000 0.0000 34508.9731 -155357.0600 299.2797 -189866.0331 -155266.6890 299.0856 15.3444 52.0023 560087.6361 -2.3985 -2.3902 PRESSURE: 4787000 31.724 20.8059 -96.2739 20.8059 -168.603 -14.9826 -96.2724 -14.9828 -41.9887 GPRESSURE: 4787000 65.3306 -27.3829 -61.8961 5.52388 -133.525 -35.3173 -116.093 51.223 -8.62388 PRESSAVG: 4787000 11.3807 13.0252 8.6803 13.0253 -15.8659 -11.1007 8.68034 -11.1007 -5.32027 GPRESSAVG: 4787000 11.4441 12.9243 8.19659 12.8227 -15.9501 -11.3406 9.16219 -10.9891 -5.20728 TIMING: 4787000 CPU: 13121.7, 0.00259479/step Wall: 13121.7, 0.00259479/step, 0.153525 hours remaining, 210.046875 MB of memory in use. ENERGY: 4787000 637.0035 1786.3298 1712.1514 105.1339 -212151.8221 17932.0826 0.0000 0.0000 34595.8324 -155383.2884 300.0330 -189979.1208 -155288.5943 299.6980 -59.6225 -25.6060 560505.7581 -3.2685 -3.2377 PRESSURE: 4788000 -257.324 30.6645 50.1924 30.6654 -48.1706 -54.1814 50.1925 -54.1815 -57.3581 GPRESSURE: 4788000 -175.602 -6.62514 43.2412 -9.43089 -19.7145 -92.8218 -14.8052 -6.41103 -40.0162 PRESSAVG: 4788000 -26.4131 -3.32532 -2.47823 -3.3253 3.28041 32.3046 -2.4782 32.3046 17.3179 GPRESSAVG: 4788000 -26.2365 -3.28011 -2.21879 -3.00617 3.24684 32.4663 -2.94202 31.8526 17.272 TIMING: 4788000 CPU: 13124.2, 0.00258771/step Wall: 13124.2, 0.00258771/step, 0.152387 hours remaining, 210.046875 MB of memory in use. ENERGY: 4788000 581.6464 1725.6514 1745.7262 101.1337 -211932.9327 17918.9317 0.0000 0.0000 34455.4703 -155404.3729 298.8157 -189859.8433 -155304.7162 299.1252 -120.9510 -78.4441 562583.2863 -1.9382 -1.9059 LDB: ============= START OF LOAD BALANCING ============== 13128.3 LDB: ============== END OF LOAD BALANCING =============== 13128.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13128.3 LDB: ============= START OF LOAD BALANCING ============== 13128.5 LDB: Largest compute 5832 load 0.024391 is 20.5% of average load 0.119046 LDB: Average compute 0.001343 is 1.1% of average load 0.119046 LDB: TIME 13128.5 LOAD: AVG 0.119046 MAX 0.168428 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.508 MB LDB: TIME 13128.5 LOAD: AVG 0.119046 MAX 0.168428 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: TIME 13128.5 LOAD: AVG 0.119046 MAX 0.168428 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.508 MB LDB: ============== END OF LOAD BALANCING =============== 13128.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13128.5 PRESSURE: 4789000 -241.595 -83.3543 219.263 -83.3547 51.1266 -47.8205 219.264 -47.8211 -186.454 GPRESSURE: 4789000 -144.737 -93.145 129.498 -27.3298 72.9998 -71.4837 293.112 -11.9118 -185.413 PRESSAVG: 4789000 26.0198 8.62935 1.57492 8.62931 -19.8705 26.3283 1.57491 26.3283 9.99597 GPRESSAVG: 4789000 26.0742 8.60302 1.0728 8.56552 -20.1218 26.3514 1.82819 26.8439 10.1977 TIMING: 4789000 CPU: 13126.8, 0.00259241/step Wall: 13126.8, 0.00259241/step, 0.151944 hours remaining, 210.949219 MB of memory in use. ENERGY: 4789000 608.8568 1735.2046 1733.7804 111.3856 -212203.4185 17940.2963 0.0000 0.0000 34574.6769 -155499.2180 299.8495 -190073.8949 -155403.4620 298.9138 -125.6409 -85.7170 560627.0356 5.3818 5.3834 PRESSURE: 4790000 -156.948 12.6989 1.90588 12.6992 -96.4301 29.7718 1.90514 29.7729 -55.5555 GPRESSURE: 4790000 -94.4673 26.1604 -31.7311 -6.61885 -97.0092 57.6388 5.99499 6.42856 -10.8258 PRESSAVG: 4790000 26.8192 8.40845 7.99422 8.40848 -27.5831 -18.1877 7.99425 -18.1877 -23.8325 GPRESSAVG: 4790000 26.7871 8.57351 8.24169 8.33825 -27.4273 -18.7258 7.88423 -17.76 -24.0574 TIMING: 4790000 CPU: 13129.4, 0.00258589/step Wall: 13129.4, 0.00258589/step, 0.150844 hours remaining, 211.019531 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: 4790000 621.6001 1823.3899 1719.1509 105.0122 -212705.7103 18258.2642 0.0000 0.0000 34424.4257 -155753.8674 298.5465 -190178.2931 -155658.6159 299.1516 -102.9779 -67.4341 561721.7812 -8.1988 -8.2325 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4790000 WRITING VELOCITIES TO RESTART FILE AT STEP 4790000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4790000 WRITING COORDINATES TO RESTART FILE AT STEP 4790000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4791000 -241.241 -24.0785 40.1216 -24.0779 -139.884 -269.18 40.1233 -269.179 80.0911 GPRESSURE: 4791000 -153.035 37.6988 14.8186 -52.2696 -141.879 -242.748 26.2696 -292.108 97.3606 PRESSAVG: 4791000 -8.02129 6.99589 6.47823 6.99592 3.37239 -15.16 6.47822 -15.16 -7.01345 GPRESSAVG: 4791000 -7.89312 6.89424 6.29543 6.88292 3.49651 -14.6902 7.22276 -15.8423 -7.25626 TIMING: 4791000 CPU: 13132.2, 0.002741/step Wall: 13132.2, 0.002741/step, 0.159131 hours remaining, 211.144531 MB of memory in use. ENERGY: 4791000 576.0036 1758.8097 1715.2639 103.3765 -212173.5616 18136.9011 0.0000 0.0000 34485.5710 -155397.6358 299.0768 -189883.2069 -155292.9608 298.7315 -100.3446 -65.8510 563141.0419 -3.8875 -3.8843 PRESSURE: 4792000 -117.695 -56.6863 27.8608 -56.6866 61.1953 19.7023 27.8606 19.7013 -178.978 GPRESSURE: 4792000 -87.94 -60.8096 86.6162 -64.3942 119.355 36.118 -6.86935 35.6015 -162.02 PRESSAVG: 4792000 7.70548 3.08043 19.1609 3.08041 -0.205708 13.0666 19.1609 13.0666 3.93581 GPRESSAVG: 4792000 7.59683 3.00606 19.4225 3.2203 -0.116462 13.1754 18.4287 13.1548 4.05567 TIMING: 4792000 CPU: 13134.8, 0.00258882/step Wall: 13134.8, 0.00258882/step, 0.149576 hours remaining, 211.144531 MB of memory in use. ENERGY: 4792000 579.6351 1827.5522 1703.4723 103.2764 -212811.7594 18285.7621 0.0000 0.0000 34482.7272 -155829.3341 299.0521 -190312.0613 -155732.8707 298.7800 -78.4927 -43.5351 560679.5252 3.8119 3.8453 LDB: ============= START OF LOAD BALANCING ============== 13138.8 LDB: ============== END OF LOAD BALANCING =============== 13138.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13138.8 LDB: ============= START OF LOAD BALANCING ============== 13139 LDB: Largest compute 5832 load 0.024499 is 20.6% of average load 0.118979 LDB: Average compute 0.001348 is 1.1% of average load 0.118979 LDB: TIME 13139.1 LOAD: AVG 0.118979 MAX 0.167442 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 13139.1 LOAD: AVG 0.118979 MAX 0.167442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.09 MB LDB: TIME 13139.1 LOAD: AVG 0.118979 MAX 0.167442 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.09 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13139.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13139.1 PRESSURE: 4793000 123.918 46.8724 105.094 46.873 156.096 -113.687 105.095 -113.688 132.32 GPRESSURE: 4793000 164.527 -3.95698 139.226 37.6465 151.083 -88.872 86.4317 -129.128 191.15 PRESSAVG: 4793000 20.1097 -1.45264 -9.04977 -1.45264 -21.3925 7.05037 -9.04978 7.05039 -5.59945 GPRESSAVG: 4793000 20.182 -1.50178 -9.29783 -1.0593 -21.5963 7.0276 -8.58649 6.97155 -5.45042 TIMING: 4793000 CPU: 13137.3, 0.00259225/step Wall: 13137.3, 0.00259225/step, 0.149054 hours remaining, 209.210938 MB of memory in use. ENERGY: 4793000 602.2599 1775.3507 1736.5695 87.7464 -212782.3286 18514.9786 0.0000 0.0000 34081.9013 -155983.5222 295.5759 -190065.4235 -155897.1208 297.4784 137.4443 168.9199 561358.9222 -2.2941 -2.2882 PRESSURE: 4794000 -197.284 -248.194 59.511 -248.194 -161.314 25.6268 59.5118 25.6265 -102.018 GPRESSURE: 4794000 -142.248 -318.107 58.1331 -243.359 -175.753 -58.3622 57.3565 -78.5058 -48.2088 PRESSAVG: 4794000 31.0015 -10.5939 4.50746 -10.5938 -36.9955 4.07482 4.50747 4.07487 16.0556 GPRESSAVG: 4794000 31.0093 -9.93913 5.00811 -11.2988 -37.0267 3.54841 4.0372 4.15134 15.952 TIMING: 4794000 CPU: 13139.9, 0.0025822/step Wall: 13139.9, 0.0025822/step, 0.147759 hours remaining, 209.351562 MB of memory in use. ENERGY: 4794000 600.1608 1818.1728 1708.7863 108.2865 -212806.3119 18236.5303 0.0000 0.0000 34236.3548 -156098.0204 296.9154 -190334.3752 -156001.0810 297.6867 -153.5386 -122.0699 562097.6611 3.3539 3.3115 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4795000 WRITING COORDINATES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4795000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4795000 98.2101 -43.2038 83.0386 -43.204 86.9888 51.0481 83.0377 51.0469 -166.312 GPRESSURE: 4795000 170.67 -56.0741 43.4176 -39.8789 87.1077 76.8549 134.013 -42.5015 -133.877 PRESSAVG: 4795000 -7.12946 -11.4658 14.4719 -11.4658 18.0466 4.97646 14.4719 4.97645 1.72206 GPRESSAVG: 4795000 -7.17384 -11.901 14.2977 -10.9122 17.8819 5.31685 14.985 5.07939 1.73033 TIMING: 4795000 CPU: 13142.5, 0.00259538/step Wall: 13142.5, 0.00259538/step, 0.147792 hours remaining, 209.476562 MB of memory in use. ENERGY: 4795000 626.9325 1819.5119 1702.9951 121.4783 -212944.6560 18572.8009 0.0000 0.0000 34320.5087 -155780.4287 297.6452 -190100.9373 -155685.4169 298.1736 6.2957 41.3001 561365.1438 4.2131 4.1461 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4795000 PRESSURE: 4796000 -55.4263 2.00677 31.0746 2.00571 32.5001 64.0873 31.0748 64.0879 -226.365 GPRESSURE: 4796000 -16.3962 44.2242 -22.9855 -26.6831 58.7006 33.6798 -72.5334 117.215 -198.129 PRESSAVG: 4796000 -14.6562 15.4475 -22.5481 15.4475 14.1169 -9.59601 -22.5481 -9.59602 -4.88843 GPRESSAVG: 4796000 -14.557 15.5943 -22.3139 15.1049 14.4455 -9.34801 -22.816 -9.59985 -5.19478 TIMING: 4796000 CPU: 13145.1, 0.00259106/step Wall: 13145.1, 0.00259106/step, 0.146827 hours remaining, 209.476562 MB of memory in use. ENERGY: 4796000 582.6718 1801.2671 1722.4110 101.5951 -212330.4056 18189.0719 0.0000 0.0000 34561.6275 -155371.7611 299.7364 -189933.3886 -155273.4692 298.6307 -83.0969 -51.9415 561988.4860 -1.8093 -1.7687 LDB: ============= START OF LOAD BALANCING ============== 13149.1 LDB: ============== END OF LOAD BALANCING =============== 13149.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13149.1 LDB: ============= START OF LOAD BALANCING ============== 13149.4 LDB: Largest compute 5832 load 0.025222 is 21.2% of average load 0.118970 LDB: Average compute 0.001340 is 1.1% of average load 0.118970 LDB: TIME 13149.4 LOAD: AVG 0.11897 MAX 0.171307 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.5 MB LDB: TIME 13149.4 LOAD: AVG 0.11897 MAX 0.171307 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.5 MB LDB: TIME 13149.4 LOAD: AVG 0.11897 MAX 0.171307 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.5 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13149.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13149.4 PRESSURE: 4797000 -233.722 135.087 192.687 135.086 5.01229 -104.75 192.688 -104.748 -6.62988 GPRESSURE: 4797000 -214.25 182.646 225.302 164.741 90.1987 -85.7081 246.352 -64.5735 -8.35074 PRESSAVG: 4797000 -16.674 -5.00967 34.1061 -5.00964 40.0341 -16.8082 34.1061 -16.8082 -11.2539 GPRESSAVG: 4797000 -16.92 -5.12513 34.2328 -4.67296 40.3108 -16.4421 34.4803 -16.5536 -11.2244 TIMING: 4797000 CPU: 13147.7, 0.0025913/step Wall: 13147.7, 0.0025913/step, 0.146121 hours remaining, 209.910156 MB of memory in use. ENERGY: 4797000 607.6535 1802.9175 1717.6337 101.7090 -212245.6132 18154.0915 0.0000 0.0000 34543.2238 -155318.3841 299.5768 -189861.6079 -155228.0674 299.1209 -78.4464 -44.1341 561974.0988 4.0354 4.0555 PRESSURE: 4798000 39.2752 -91.8004 -81.9927 -91.801 -77.6563 -69.7871 -81.9931 -69.7856 64.226 GPRESSURE: 4798000 63.687 -48.3829 -150.474 -116.718 -26.9421 -76.9708 33.5601 -39.0768 92.9353 PRESSAVG: 4798000 22.8702 0.90804 -4.90711 0.90804 -1.45644 14.394 -4.90707 14.3941 -27.5376 GPRESSAVG: 4798000 22.8307 0.689669 -4.92984 0.910428 -1.49109 14.0065 -4.83689 14.199 -27.327 TIMING: 4798000 CPU: 13150.3, 0.00257644/step Wall: 13150.3, 0.00257644/step, 0.144567 hours remaining, 209.910156 MB of memory in use. ENERGY: 4798000 617.9622 1794.1871 1690.8990 91.7797 -212425.2582 18453.2755 0.0000 0.0000 34442.4300 -155334.7247 298.7026 -189777.1547 -155238.7895 299.3917 8.6150 43.2267 562682.2448 -2.0413 -1.9958 PRESSURE: 4799000 -190.061 36.3706 65.656 36.3718 27.3666 29.9003 65.6572 29.8997 -218.394 GPRESSURE: 4799000 -156.379 -33.1322 121.955 83.9643 39.41 -34.6953 -77.1348 -7.52707 -162.911 PRESSAVG: 4799000 -4.3727 2.4562 12.5436 2.45616 19.1821 -6.64846 12.5436 -6.64843 -14.1083 GPRESSAVG: 4799000 -4.04032 2.2127 12.1753 2.71313 19.1133 -6.52575 12.2208 -7.20092 -14.0141 TIMING: 4799000 CPU: 13152.9, 0.00257953/step Wall: 13152.9, 0.00257953/step, 0.144024 hours remaining, 209.910156 MB of memory in use. ENERGY: 4799000 604.1257 1772.6341 1692.7262 91.0937 -212558.7133 18245.0035 0.0000 0.0000 34742.8582 -155410.2719 301.3081 -190153.1301 -155322.8896 299.3588 -127.0296 -93.2936 563251.4767 0.2337 0.3529 WRITING VELOCITIES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4800000 WRITING COORDINATES TO RESTART FILE AT STEP 4800000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4800000 36.9948 71.7412 272.823 71.7401 -14.0047 40.6009 272.823 40.5998 355.065 GPRESSURE: 4800000 55.549 -50.318 222.385 130.99 38.8795 116.613 243.48 -12.3749 394.828 PRESSAVG: 4800000 -4.54208 6.08444 22.0982 6.08445 0.792564 4.91748 22.0982 4.91749 17.0478 GPRESSAVG: 4800000 -4.57942 6.17841 22.1493 5.95126 0.464751 4.8593 22.2815 5.24591 17.3102 TIMING: 4800000 CPU: 13156, 0.0031815/step Wall: 13156, 0.0031815/step, 0.17675 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: 4800000 601.7374 1765.1097 1714.2061 102.8820 -212538.4081 18382.6630 0.0000 0.0000 34546.1411 -155425.6687 299.6021 -189971.8099 -155331.2431 298.8352 126.0183 163.0856 560650.2791 4.4328 4.3985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4800000 LDB: ============= START OF LOAD BALANCING ============== 13160.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13160.1 LDB: =============== DONE WITH MIGRATION ================ 13160.1 LDB: ============= START OF LOAD BALANCING ============== 13160.3 LDB: Largest compute 5832 load 0.026481 is 22.2% of average load 0.119052 LDB: Average compute 0.001347 is 1.1% of average load 0.119052 LDB: TIME 13160.3 LOAD: AVG 0.119052 MAX 0.169129 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.875 MB LDB: TIME 13160.3 LOAD: AVG 0.119052 MAX 0.169129 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: TIME 13160.3 LOAD: AVG 0.119052 MAX 0.169129 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.945 MB LDB: ============== END OF LOAD BALANCING =============== 13160.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13160.4 PRESSURE: 4801000 -5.75778 82.7159 -62.5606 82.7169 114.07 74.8811 -62.5604 74.8815 -81.449 GPRESSURE: 4801000 66.8565 68.5414 -38.374 110.163 98.2703 72.0774 -45.7798 67.8738 -27.6631 PRESSAVG: 4801000 -14.6481 -4.28935 24.0153 -4.28937 20.7493 13.841 24.0153 13.8409 -3.18784 GPRESSAVG: 4801000 -14.9109 -4.30987 23.8063 -4.45099 21.0792 14.2973 24.072 13.5831 -3.39441 TIMING: 4801000 CPU: 13158.6, 0.00260091/step Wall: 13158.6, 0.00260091/step, 0.143773 hours remaining, 209.078125 MB of memory in use. ENERGY: 4801000 613.1034 1792.6286 1727.0248 115.0083 -212887.0536 18513.3369 0.0000 0.0000 34364.0319 -155761.9198 298.0227 -190125.9517 -155671.4812 298.8067 8.9545 45.8212 561068.4499 0.9711 0.9246 PRESSURE: 4802000 278.797 210.916 127.633 210.916 23.9212 31.9829 127.634 31.9846 70.4353 GPRESSURE: 4802000 303.523 178.072 116.731 171.48 29.9193 -21.518 80.5281 14.7609 133.558 PRESSAVG: 4802000 15.267 8.78967 10.1041 8.78967 -3.92368 -11.3291 10.1041 -11.329 5.7226 GPRESSAVG: 4802000 15.34 8.76304 10.0589 8.66303 -4.11306 -11.0306 10.0856 -11.055 5.71632 TIMING: 4802000 CPU: 13161.2, 0.00258076/step Wall: 13161.2, 0.00258076/step, 0.141942 hours remaining, 209.281250 MB of memory in use. ENERGY: 4802000 634.6771 1769.6434 1702.5684 107.3992 -213125.5990 18708.1071 0.0000 0.0000 34604.5064 -155598.6975 300.1082 -190203.2040 -155502.9437 298.6400 124.3844 155.6667 561612.2256 5.6886 5.6477 PRESSURE: 4803000 -185.956 -76.1462 -37.303 -76.1457 2.58693 -21.167 -37.3018 -21.1661 -114.715 GPRESSURE: 4803000 -168.516 -4.69267 -50.9311 -135.631 58.6352 -48.8723 -77.8696 -47.1213 -78.3611 PRESSAVG: 4803000 -1.74434 19.4282 5.20124 19.4282 24.1941 1.19432 5.20123 1.19434 -3.63933 GPRESSAVG: 4803000 -1.8571 19.4393 5.4384 19.3528 24.245 1.12293 5.26308 0.779619 -3.52569 TIMING: 4803000 CPU: 13163.8, 0.00259205/step Wall: 13163.8, 0.00259205/step, 0.141843 hours remaining, 209.281250 MB of memory in use. ENERGY: 4803000 652.9755 1793.5435 1703.7071 92.5372 -212626.1104 18230.5763 0.0000 0.0000 34410.0333 -155742.7375 298.4217 -190152.7709 -155654.3699 298.6479 -99.3614 -62.7472 561328.4247 6.2702 6.2874 PRESSURE: 4804000 -59.2614 83.5154 -124.32 83.5165 -163.513 -88.4996 -124.32 -88.5001 -178.859 GPRESSURE: 4804000 -58.2737 37.5073 -46.78 64.9591 -80.7525 -108.913 -179.014 -45.2822 -168.777 PRESSAVG: 4804000 -20.4379 -4.50921 12.4496 -4.5092 -8.06365 47.2753 12.4497 47.2753 26.2505 GPRESSAVG: 4804000 -20.4001 -4.57545 12.6076 -4.28782 -7.90911 46.944 11.8966 47.4941 26.2963 TIMING: 4804000 CPU: 13166.4, 0.002573/step Wall: 13166.4, 0.002573/step, 0.140085 hours remaining, 209.281250 MB of memory in use. ENERGY: 4804000 609.3738 1853.8946 1719.4573 114.6444 -212216.4852 18055.0756 0.0000 0.0000 34426.2149 -155437.8246 298.5620 -189864.0395 -155342.0542 298.9921 -133.8779 -102.6011 562780.1668 -0.7503 -0.6710 LDB: ============= START OF LOAD BALANCING ============== 13170.4 LDB: ============== END OF LOAD BALANCING =============== 13170.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13170.4 LDB: ============= START OF LOAD BALANCING ============== 13170.7 LDB: Largest compute 5832 load 0.025671 is 21.6% of average load 0.119070 LDB: Average compute 0.001346 is 1.1% of average load 0.119070 LDB: TIME 13170.7 LOAD: AVG 0.11907 MAX 0.168679 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.078 MB LDB: TIME 13170.7 LOAD: AVG 0.11907 MAX 0.168679 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 13170.7 LOAD: AVG 0.11907 MAX 0.168679 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13170.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13170.7 PRESSURE: 4805000 -25.7044 -44.1418 -47.2948 -44.1422 20.6075 -83.0585 -47.2955 -83.0581 86.3981 GPRESSURE: 4805000 -5.87855 35.5821 67.1974 -29.749 41.0555 -45.3896 -86.0384 -28.9311 148.312 PRESSAVG: 4805000 -20.61 8.00135 7.82655 8.00132 8.80394 19.8451 7.82652 19.8452 16.9076 GPRESSAVG: 4805000 -20.6678 8.45294 7.1998 7.60722 8.64747 20.046 8.12691 19.9332 16.7863 TIMING: 4805000 CPU: 13169, 0.00260234/step Wall: 13169, 0.00260234/step, 0.14096 hours remaining, 210.750000 MB of memory in use. ENERGY: 4805000 617.3992 1831.5785 1709.3725 115.6375 -212526.7819 18323.8899 0.0000 0.0000 34580.6531 -155348.2511 299.9014 -189928.9042 -155257.0645 299.2851 27.1004 61.1628 561958.7458 1.7005 1.5886 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4805000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4805000 WRITING COORDINATES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4805000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4806000 -28.5958 -26.384 -69.7605 -26.3847 -373.576 -70.6551 -69.7598 -70.6551 133.326 GPRESSURE: 4806000 16.5183 -34.1587 -60.2014 -16.6254 -342.105 -53.9657 -74.8094 -78.6482 165.795 PRESSAVG: 4806000 -19.7543 12.4812 22.9512 12.4812 -6.62485 -14.6333 22.9512 -14.6333 18.5935 GPRESSAVG: 4806000 -19.8117 12.3169 23.1773 13.0968 -6.1879 -14.4551 22.9892 -14.9286 18.621 TIMING: 4806000 CPU: 13171.6, 0.00264195/step Wall: 13171.6, 0.00264195/step, 0.142372 hours remaining, 210.953125 MB of memory in use. ENERGY: 4806000 617.5651 1770.3405 1726.0498 115.1326 -212031.3388 18191.9804 0.0000 0.0000 34412.3934 -155197.8770 298.4421 -189610.2704 -155104.6408 299.6804 -89.6153 -53.2640 562152.1304 -2.5952 -2.4595 PRESSURE: 4807000 151.051 1.80752 44.0555 1.80767 -134.738 -253.98 44.0548 -253.979 -66.7728 GPRESSURE: 4807000 210.812 87.8743 10.028 -43.4398 -100.627 -186.367 55.5936 -248.178 -55.7736 PRESSAVG: 4807000 14.9127 -18.5694 12.7121 -18.5694 7.29658 47.0136 12.7121 47.0135 -20.6874 GPRESSAVG: 4807000 14.9867 -18.6677 12.9751 -18.9454 7.05615 46.7491 12.9229 47.1777 -20.4118 TIMING: 4807000 CPU: 13174.2, 0.00257714/step Wall: 13174.2, 0.00257714/step, 0.138163 hours remaining, 210.953125 MB of memory in use. ENERGY: 4807000 604.3582 1788.0754 1723.2596 99.9657 -211934.9705 18264.8611 0.0000 0.0000 34378.3078 -155076.1427 298.1465 -189454.4505 -154992.2081 300.1980 -16.8200 18.1372 562368.3334 0.5073 0.5437 PRESSURE: 4808000 43.4384 -11.3827 -172.01 -11.3818 -77.9477 157.823 -172.01 157.823 -2.55564 GPRESSURE: 4808000 61.7765 -26.0756 -90.0352 -20.6111 -75.4532 209.242 -169.301 133.435 63.5371 PRESSAVG: 4808000 -14.5765 3.39747 -13.0611 3.39752 42.1767 31.2783 -13.0611 31.2783 -21.6525 GPRESSAVG: 4808000 -14.3688 3.05748 -12.9645 3.21102 41.9587 31.4689 -12.8952 31.389 -21.5509 TIMING: 4808000 CPU: 13176.8, 0.00257795/step Wall: 13176.8, 0.00257795/step, 0.137491 hours remaining, 210.953125 MB of memory in use. ENERGY: 4808000 616.9170 1745.0398 1693.5036 106.2281 -212000.5742 18243.5215 0.0000 0.0000 34418.3502 -155177.0140 298.4938 -189595.3642 -155090.0669 299.8069 -12.3550 16.6201 563479.9720 1.9825 2.0130 LDB: ============= START OF LOAD BALANCING ============== 13180.8 LDB: ============== END OF LOAD BALANCING =============== 13180.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13180.8 LDB: ============= START OF LOAD BALANCING ============== 13181.1 LDB: Largest compute 5832 load 0.024428 is 20.5% of average load 0.119000 LDB: Average compute 0.001343 is 1.1% of average load 0.119000 LDB: TIME 13181.1 LOAD: AVG 0.119 MAX 0.166537 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.453 MB LDB: TIME 13181.1 LOAD: AVG 0.119 MAX 0.166537 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: TIME 13181.1 LOAD: AVG 0.119 MAX 0.166537 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.656 MB LDB: ============== END OF LOAD BALANCING =============== 13181.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13181.1 PRESSURE: 4809000 -175.849 164.645 88.8227 164.644 -198.85 -25.4762 88.8222 -25.475 -71.7867 GPRESSURE: 4809000 -143.899 238.083 176.521 122.189 -145.781 -35.6987 29.9379 -14.8321 -51.4411 PRESSAVG: 4809000 53.5516 27.4033 -20.0758 27.4034 -59.3081 42.6021 -20.0758 42.6021 6.78132 GPRESSAVG: 4809000 53.7586 27.957 -20.2185 27.4003 -59.196 42.3313 -20.0585 42.7917 6.6555 TIMING: 4809000 CPU: 13179.4, 0.00258729/step Wall: 13179.4, 0.00258729/step, 0.13727 hours remaining, 208.992188 MB of memory in use. ENERGY: 4809000 632.1530 1822.1870 1712.0241 108.0183 -211964.1269 18063.2056 0.0000 0.0000 34540.0058 -155086.5330 299.5488 -189626.5388 -154989.6136 299.6932 -148.8285 -113.7070 564228.5969 0.3416 0.4060 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4810000 WRITING COORDINATES TO RESTART FILE AT STEP 4810000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4810000 104.592 -128.907 162.011 -128.907 -172.269 -62.8103 162.011 -62.8092 307.453 GPRESSURE: 4810000 152.813 -176.183 239.672 -69.4913 -178.568 -32.0526 105.356 -51.7898 372.998 PRESSAVG: 4810000 31.2826 -1.54614 17.0242 -1.54617 -3.08996 23.3295 17.0242 23.3295 -32.2473 GPRESSAVG: 4810000 31.2722 -1.48206 17.2559 -1.75992 -3.02675 23.2955 17.0996 23.3725 -32.1461 TIMING: 4810000 CPU: 13182, 0.00258269/step Wall: 13182, 0.00258269/step, 0.136309 hours remaining, 209.195312 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: 4810000 614.8164 1812.9200 1719.9513 98.5181 -212229.4347 18425.3870 0.0000 0.0000 34644.0958 -154913.7461 300.4516 -189557.8418 -154828.4266 300.4601 79.9251 115.7475 561315.3913 -1.3516 -1.3002 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4810000 WRITING VELOCITIES TO RESTART FILE AT STEP 4810000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4811000 91.7266 60.6273 40.8228 60.6282 143.317 140.894 40.8235 140.894 -40.2181 GPRESSURE: 4811000 86.06 18.3181 18.2726 -40.7453 191.447 107.901 66.0654 141.266 14.0718 PRESSAVG: 4811000 10.6846 -15.6087 2.65436 -15.6088 -17.4496 11.5685 2.65438 11.5685 35.2662 GPRESSAVG: 4811000 10.7629 -15.9603 2.35577 -15.9829 -17.4428 11.9128 2.88623 11.6173 35.4803 TIMING: 4811000 CPU: 13184.5, 0.00258047/step Wall: 13184.5, 0.00258047/step, 0.135475 hours remaining, 209.195312 MB of memory in use. ENERGY: 4811000 610.8806 1708.2782 1705.7749 111.5413 -212308.1580 18417.8292 0.0000 0.0000 34606.7768 -155147.0770 300.1279 -189753.8539 -155050.9944 300.3686 64.9418 97.1928 562691.9912 9.5004 9.6001 PRESSURE: 4812000 -147.387 -51.4642 18.3488 -51.4633 47.9976 6.62114 18.3502 6.62209 -171.142 GPRESSURE: 4812000 -170.256 -17.7738 -49.2047 -109.19 64.0034 98.105 -24.369 34.5892 -69.3067 PRESSAVG: 4812000 26.7534 -20.607 -2.37679 -20.607 -4.92408 3.54803 -2.37684 3.54801 6.34222 GPRESSAVG: 4812000 26.6386 -20.5661 -2.14827 -20.4531 -4.6969 3.12695 -2.87205 3.53813 6.28032 TIMING: 4812000 CPU: 13187.1, 0.00257759/step Wall: 13187.1, 0.00257759/step, 0.134607 hours remaining, 209.195312 MB of memory in use. ENERGY: 4812000 585.0200 1815.0173 1705.3106 105.4787 -212150.1411 18006.8611 0.0000 0.0000 34556.9117 -155375.5416 299.6955 -189932.4533 -155276.4062 299.7910 -90.1771 -58.5197 561990.7058 9.3905 9.4073 LDB: ============= START OF LOAD BALANCING ============== 13191.1 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13191.1 LDB: =============== DONE WITH MIGRATION ================ 13191.1 LDB: ============= START OF LOAD BALANCING ============== 13191.4 LDB: Largest compute 5832 load 0.024936 is 20.9% of average load 0.119043 LDB: Average compute 0.001344 is 1.1% of average load 0.119043 LDB: TIME 13191.4 LOAD: AVG 0.119043 MAX 0.167091 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.969 MB LDB: TIME 13191.4 LOAD: AVG 0.119043 MAX 0.167091 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: TIME 13191.4 LOAD: AVG 0.119043 MAX 0.167091 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.992 MB LDB: ============== END OF LOAD BALANCING =============== 13191.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13191.4 PRESSURE: 4813000 59.3312 -95.9208 21.4934 -95.9217 109.751 69.1443 21.4948 69.1458 69.0082 GPRESSURE: 4813000 55.1729 -97.3616 50.8808 -74.6053 165.228 55.6098 5.92875 96.8284 119.206 PRESSAVG: 4813000 3.48579 10.4436 16.4456 10.4437 15.2718 26.1751 16.4457 26.1751 -6.91049 GPRESSAVG: 4813000 3.62943 9.77298 16.2856 10.7156 15.3199 26.2357 16.8491 26.0121 -7.19464 TIMING: 4813000 CPU: 13189.7, 0.00259753/step Wall: 13189.7, 0.00259753/step, 0.134927 hours remaining, 209.789062 MB of memory in use. ENERGY: 4813000 626.1121 1811.3659 1704.6958 96.8915 -212150.1897 18419.0586 0.0000 0.0000 34660.2465 -154831.8193 300.5916 -189492.0658 -154745.2816 299.9523 79.3633 113.2022 562208.6100 3.9490 3.9182 PRESSURE: 4814000 -39.0486 -71.8769 40.4082 -71.8757 308.954 -151.609 40.4086 -151.609 -228.25 GPRESSURE: 4814000 15.8758 -84.6442 94.5384 -2.24521 305.798 -146.702 0.747067 -167.703 -182.926 PRESSAVG: 4814000 -35.2407 -11.2242 14.8245 -11.2241 35.9156 2.2039 14.8246 2.20391 -17.7551 GPRESSAVG: 4814000 -35.1918 -10.399 15.1031 -11.178 35.8321 2.22521 14.3694 1.9957 -17.6978 TIMING: 4814000 CPU: 13192.3, 0.00257612/step Wall: 13192.3, 0.00257612/step, 0.133099 hours remaining, 209.859375 MB of memory in use. ENERGY: 4814000 551.9721 1762.7648 1705.5105 112.7132 -211507.3939 18039.4841 0.0000 0.0000 34418.2363 -154916.7129 298.4928 -189334.9492 -154824.4370 300.0409 13.8854 46.2494 562186.8974 -5.6934 -5.6858 PRESSURE: 4815000 -433.567 -120.368 -183.763 -120.369 -197.377 116.059 -183.763 116.059 -48.757 GPRESSURE: 4815000 -373.399 -108.933 -199.974 -62.2142 -150.21 181.609 -204.36 128.398 -57.8776 PRESSAVG: 4815000 -3.60586 21.5853 -1.55225 21.5853 19.8897 -2.90828 -1.55223 -2.90833 -8.8217 GPRESSAVG: 4815000 -3.72424 21.2637 -1.86598 21.4873 20.0518 -2.94371 -1.31835 -3.18175 -8.84148 TIMING: 4815000 CPU: 13194.9, 0.00258307/step Wall: 13194.9, 0.00258307/step, 0.132741 hours remaining, 209.859375 MB of memory in use. ENERGY: 4815000 596.6088 1779.3861 1695.7030 103.3424 -211698.6710 17785.2169 0.0000 0.0000 34520.9693 -155217.4445 299.3837 -189738.4138 -155121.6718 300.3361 -226.5670 -193.8291 563743.4065 2.4874 2.4954 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4815000 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: 4816000 -264.098 101.912 38.6137 101.912 -68.6143 -63.3407 38.6138 -63.341 -241.653 GPRESSURE: 4816000 -207.042 154.648 -24.7196 175.176 -61.9111 -67.462 34.961 49.3487 -207.855 PRESSAVG: 4816000 -26.6465 -1.5699 -22.7037 -1.56984 12.6351 15.0637 -22.7037 15.0637 -5.08174 GPRESSAVG: 4816000 -26.6043 -1.56793 -22.9043 -1.82534 12.4471 14.9491 -22.5534 15.5548 -4.95854 TIMING: 4816000 CPU: 13197.5, 0.00262875/step Wall: 13197.5, 0.00262875/step, 0.134358 hours remaining, 209.859375 MB of memory in use. ENERGY: 4816000 623.2064 1759.5013 1716.4987 113.1501 -212219.8637 18081.4381 0.0000 0.0000 34579.7511 -155346.3181 299.8935 -189926.0691 -155252.7692 299.5377 -191.4552 -158.9360 562654.0658 -6.3644 -6.3719 LDB: ============= START OF LOAD BALANCING ============== 13201.5 LDB: ============== END OF LOAD BALANCING =============== 13201.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13201.5 LDB: ============= START OF LOAD BALANCING ============== 13201.8 LDB: Largest compute 5832 load 0.022228 is 18.7% of average load 0.119057 LDB: Average compute 0.001347 is 1.1% of average load 0.119057 LDB: TIME 13201.8 LOAD: AVG 0.119057 MAX 0.16363 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.879 MB LDB: TIME 13201.8 LOAD: AVG 0.119057 MAX 0.16363 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: TIME 13201.8 LOAD: AVG 0.119057 MAX 0.16363 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.953 MB LDB: ============== END OF LOAD BALANCING =============== 13201.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13201.8 PRESSURE: 4817000 32.3631 -54.379 136.425 -54.3793 280.994 -128.965 136.425 -128.965 -18.8232 GPRESSURE: 4817000 59.9526 -88.5749 51.4963 22.7629 331.678 -109.47 119.399 -179.284 9.51423 PRESSAVG: 4817000 30.6195 -18.7351 9.73208 -18.7351 -6.58549 -20.7513 9.73207 -20.7513 -22.6186 GPRESSAVG: 4817000 30.4899 -19.0596 10.2104 -18.3915 -6.32799 -20.2986 9.23017 -20.9997 -22.6523 TIMING: 4817000 CPU: 13200.1, 0.00257735/step Wall: 13200.1, 0.00257735/step, 0.131015 hours remaining, 209.207031 MB of memory in use. ENERGY: 4817000 604.6589 1795.1894 1712.9624 100.3108 -212575.4387 18464.4154 0.0000 0.0000 34734.7094 -155163.1926 301.2374 -189897.9020 -155070.7239 299.3776 98.1778 133.7149 560815.1404 0.4718 0.5032 PRESSURE: 4818000 -180.231 -70.5505 -62.0842 -70.5505 -86.1778 89.6848 -62.0849 89.6848 -174.614 GPRESSURE: 4818000 -120.7 -122.134 -130.701 64.8654 -118.522 -0.258237 -25.454 28.509 -99.5277 PRESSAVG: 4818000 -20.299 -40.9892 -26.4822 -40.9892 23.0315 22.3791 -26.4822 22.379 13.8943 GPRESSAVG: 4818000 -20.107 -41.1676 -26.5205 -40.9752 22.9739 21.9269 -25.9347 22.5205 13.8289 TIMING: 4818000 CPU: 13202.6, 0.00255766/step Wall: 13202.6, 0.00255766/step, 0.129304 hours remaining, 209.347656 MB of memory in use. ENERGY: 4818000 618.6567 1759.3261 1717.7592 105.3976 -211400.8205 17740.6549 0.0000 0.0000 34498.3198 -154960.7062 299.1873 -189459.0260 -154872.2490 300.0983 -147.0074 -112.9166 561330.9639 5.5422 5.5653 PRESSURE: 4819000 -184.63 59.6564 40.6641 59.657 -337.485 -211.617 40.6636 -211.617 -24.8014 GPRESSURE: 4819000 -151.624 119.692 54.279 -42.5321 -330.281 -54.4269 64.4056 -342.868 23.4679 PRESSAVG: 4819000 -28.0194 -41.4482 -0.478152 -41.4481 -6.45473 -4.43461 -0.478151 -4.43462 44.0795 GPRESSAVG: 4819000 -27.8855 -41.1903 -0.527467 -41.8266 -6.37306 -3.979 -0.984707 -4.76125 43.9981 TIMING: 4819000 CPU: 13205.2, 0.00256387/step Wall: 13205.2, 0.00256387/step, 0.128906 hours remaining, 209.347656 MB of memory in use. ENERGY: 4819000 596.5389 1733.5145 1709.3653 106.4438 -211869.2427 18103.4949 0.0000 0.0000 34428.7341 -155191.1511 298.5838 -189619.8852 -155097.4206 299.9892 -182.3054 -152.8124 563291.7213 3.2018 3.2465 PRESSURE: 4820000 93.5156 -13.0543 61.3607 -13.0545 -205.536 -116.853 61.362 -116.852 26.1808 GPRESSURE: 4820000 200.947 81.6447 60.5262 -89.4786 -219.744 -217.774 42.0493 12.0389 44.4306 PRESSAVG: 4820000 8.03749 -6.191 2.91881 -6.19101 -23.4688 -36.2194 2.91883 -36.2194 5.98389 GPRESSAVG: 4820000 8.10529 -6.52108 2.83919 -5.95585 -23.6105 -36.7379 3.23622 -35.8736 6.14535 TIMING: 4820000 CPU: 13207.8, 0.00257316/step Wall: 13207.8, 0.00257316/step, 0.128658 hours remaining, 209.347656 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: 4820000 600.2321 1794.5467 1726.5550 99.8933 -211766.3926 17942.3199 0.0000 0.0000 34401.3450 -155201.5005 298.3463 -189602.8455 -155111.3516 300.0389 -28.6133 8.5444 562375.2115 -3.1491 -3.1200 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 ============== 13211.9 LDB: ============== END OF LOAD BALANCING =============== 13211.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13211.9 LDB: ============= START OF LOAD BALANCING ============== 13212.1 LDB: Largest compute 5786 load 0.022955 is 19.3% of average load 0.119055 LDB: Average compute 0.001351 is 1.1% of average load 0.119055 LDB: TIME 13212.1 LOAD: AVG 0.119055 MAX 0.165564 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.637 MB LDB: TIME 13212.1 LOAD: AVG 0.119055 MAX 0.165564 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: TIME 13212.1 LOAD: AVG 0.119055 MAX 0.165564 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.637 MB LDB: ============== END OF LOAD BALANCING =============== 13212.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13212.1 PRESSURE: 4821000 -49.1566 -177.272 47.8967 -177.272 -21.423 -47.237 47.8969 -47.2356 -125.72 GPRESSURE: 4821000 2.39859 -154.004 13.7056 -210.512 -10.3478 -148.928 32.9982 -1.05594 -83.4517 PRESSAVG: 4821000 16.5985 20.7593 19.8591 20.7593 -15.0082 -9.77183 19.8591 -9.7718 9.8156 GPRESSAVG: 4821000 16.6341 20.8958 20.0946 20.662 -15.1411 -9.5231 19.2252 -10.1217 9.92424 TIMING: 4821000 CPU: 13210.4, 0.00263588/step Wall: 13210.4, 0.00263588/step, 0.131062 hours remaining, 209.148438 MB of memory in use. ENERGY: 4821000 606.2952 1707.7956 1747.1616 108.2410 -212421.4189 18257.7216 0.0000 0.0000 34694.3512 -155299.8526 300.8874 -189994.2038 -155203.2561 299.2616 -65.4331 -30.4670 562525.0710 3.8020 3.8057 PRESSURE: 4822000 226.81 -38.4222 -49.8616 -38.4211 -104.081 -77.3585 -49.862 -77.3591 -175.598 GPRESSURE: 4822000 271.285 -82.9391 -62.7634 -18.5664 -99.6366 -125.161 -65.6752 -52.5176 -112.18 PRESSAVG: 4822000 -29.704 -15.6566 -24.6139 -15.6566 -20.153 18.1805 -24.6139 18.1805 33.5845 GPRESSAVG: 4822000 -29.9171 -15.8554 -24.5832 -15.286 -20.0684 18.2889 -24.5636 18.1716 33.5539 TIMING: 4822000 CPU: 13213, 0.00257207/step Wall: 13213, 0.00257207/step, 0.127175 hours remaining, 209.351562 MB of memory in use. ENERGY: 4822000 613.2953 1823.6840 1713.6991 102.4241 -212320.3088 18351.0584 0.0000 0.0000 34466.6603 -155249.4876 298.9128 -189716.1479 -155162.6658 299.4669 -17.6233 19.8230 561653.9069 -5.4242 -5.4772 PRESSURE: 4823000 28.1929 -66.6758 84.3612 -66.6762 8.60823 159.181 84.3619 159.18 11.8343 GPRESSURE: 4823000 83.9702 -21.8417 98.8183 -22.6862 50.1615 241.15 87.1435 38.099 17.4042 PRESSAVG: 4823000 6.36432 -4.36642 -22.2354 -4.36646 5.83896 -1.29421 -22.2354 -1.29422 -2.16578 GPRESSAVG: 4823000 6.25846 -3.64836 -22.4176 -4.70541 5.9126 -1.32861 -22.0929 -1.13269 -2.07597 TIMING: 4823000 CPU: 13215.6, 0.00257015/step Wall: 13215.6, 0.00257015/step, 0.126366 hours remaining, 209.351562 MB of memory in use. ENERGY: 4823000 635.6301 1782.2380 1716.0335 107.8185 -212316.9906 18239.1878 0.0000 0.0000 34312.1459 -155523.9369 297.5727 -189836.0828 -155431.5991 299.5190 16.2118 50.5120 560321.0876 3.3458 3.3650 PRESSURE: 4824000 -301.724 133.698 -164.959 133.698 -69.9552 20.2168 -164.959 20.2154 -127.681 GPRESSURE: 4824000 -207.616 118.743 -249.5 89.6679 -51.8532 -4.80757 -29.2831 79.4168 -135.666 PRESSAVG: 4824000 46.1496 20.2569 -0.261723 20.257 -29.8803 21.1821 -0.261738 21.1822 -8.83301 GPRESSAVG: 4824000 46.4528 20.2159 -0.454075 20.0189 -30.2139 20.8454 -0.465608 21.6077 -8.89739 TIMING: 4824000 CPU: 13218.1, 0.00257552/step Wall: 13218.1, 0.00257552/step, 0.125915 hours remaining, 209.351562 MB of memory in use. ENERGY: 4824000 617.6821 1802.8562 1716.2853 104.7962 -212202.0462 17954.0881 0.0000 0.0000 34503.2412 -155503.0972 299.2300 -190006.3384 -155408.4446 299.2521 -166.4534 -131.7118 561257.1642 2.4788 2.4472 LDB: ============= START OF LOAD BALANCING ============== 13222.2 LDB: ============== END OF LOAD BALANCING =============== 13222.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13222.2 LDB: ============= START OF LOAD BALANCING ============== 13222.4 LDB: Largest compute 5832 load 0.021654 is 18.2% of average load 0.119010 LDB: Average compute 0.001353 is 1.1% of average load 0.119010 LDB: TIME 13222.4 LOAD: AVG 0.11901 MAX 0.164689 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.281 MB LDB: TIME 13222.4 LOAD: AVG 0.11901 MAX 0.164689 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: TIME 13222.4 LOAD: AVG 0.11901 MAX 0.164689 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.281 MB LDB: ============== END OF LOAD BALANCING =============== 13222.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13222.4 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 -209.74 -77.1207 -78.0019 -77.1213 74.3151 90.6515 -78.002 90.652 -357.949 GPRESSURE: 4825000 -213.609 -64.8789 -171.758 -116.645 147.155 34.3857 32.6853 137.219 -323.172 PRESSAVG: 4825000 -17.9878 -30.4888 -6.55488 -30.4887 -7.10838 22.9365 -6.55485 22.9365 20.3278 GPRESSAVG: 4825000 -18.3643 -30.4864 -6.7087 -30.3884 -6.58234 23.3223 -6.45932 22.8785 20.3146 TIMING: 4825000 CPU: 13220.8, 0.00265756/step Wall: 13220.8, 0.00265756/step, 0.129187 hours remaining, 209.863281 MB of memory in use. ENERGY: 4825000 619.9138 1799.9091 1721.7122 102.9651 -212466.8428 18217.6929 0.0000 0.0000 34303.3619 -155701.2878 297.4965 -190004.6497 -155604.2629 298.5627 -164.4579 -129.8753 563488.9348 -1.5895 -1.5440 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4825000 PRESSURE: 4826000 103.446 59.9751 283.887 59.9773 -10.367 -84.4317 283.887 -84.4328 -61.044 GPRESSURE: 4826000 46.8557 87.2343 296.967 42.9863 47.594 -87.8861 229.134 -23.7184 35.6286 PRESSAVG: 4826000 20.7892 13.5826 9.48548 13.5825 -30.4237 -24.9873 9.48548 -24.9873 -0.846494 GPRESSAVG: 4826000 20.6147 13.4212 9.47632 13.7765 -30.4723 -25.347 9.65954 -25.1805 -0.921085 TIMING: 4826000 CPU: 13223.4, 0.002588/step Wall: 13223.4, 0.002588/step, 0.125087 hours remaining, 209.863281 MB of memory in use. ENERGY: 4826000 619.3117 1785.9488 1739.2196 91.5434 -212242.5024 18289.3445 0.0000 0.0000 34440.3794 -155276.7552 298.6848 -189717.1345 -155184.2872 298.8387 10.6784 43.3594 560710.6403 -3.4937 -3.5929 PRESSURE: 4827000 63.5512 -43.4016 66.5628 -43.4022 39.9501 -58.6769 66.5624 -58.6766 167.789 GPRESSURE: 4827000 75.7692 -63.019 -40.2688 -98.785 68.7706 -29.1129 150.475 -125.187 226.507 PRESSAVG: 4827000 -13.7871 -16.6247 -7.06713 -16.6248 31.2289 0.87815 -7.06713 0.878168 9.49122 GPRESSAVG: 4827000 -13.806 -16.2982 -6.91171 -16.4613 31.081 1.21506 -7.13606 1.17286 9.42375 TIMING: 4827000 CPU: 13226, 0.00257333/step Wall: 13226, 0.00257333/step, 0.123663 hours remaining, 209.863281 MB of memory in use. ENERGY: 4827000 626.7485 1770.8671 1737.9870 111.4708 -212695.1014 18485.1628 0.0000 0.0000 34368.4552 -155594.4101 298.0611 -189962.8653 -155498.2002 299.4276 90.4300 123.6822 560955.2342 8.9777 8.8996 PRESSURE: 4828000 141.294 -31.0426 41.4436 -31.0417 45.7624 -85.7117 41.4434 -85.7124 -53.1376 GPRESSURE: 4828000 224.133 -93.2189 45.6827 27.3121 43.1928 -61.3713 -27.9122 -94.7543 -42.8468 PRESSAVG: 4828000 13.1623 21.0254 4.08647 21.0254 -28.0948 10.1073 4.0865 10.1073 3.88375 GPRESSAVG: 4828000 13.2218 20.9715 4.26271 20.9631 -28.0029 10.8028 3.60328 9.55128 3.87188 TIMING: 4828000 CPU: 13228.5, 0.0025636/step Wall: 13228.5, 0.0025636/step, 0.122483 hours remaining, 209.863281 MB of memory in use. ENERGY: 4828000 592.5754 1766.7956 1712.7618 109.4408 -212597.0499 18394.5469 0.0000 0.0000 34487.6589 -155533.2704 299.0949 -190020.9293 -155436.9299 298.3730 44.6395 74.8264 562075.0831 -3.6829 -3.6364 LDB: ============= START OF LOAD BALANCING ============== 13232.5 LDB: ============== END OF LOAD BALANCING =============== 13232.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13232.5 LDB: ============= START OF LOAD BALANCING ============== 13232.8 LDB: Largest compute 5786 load 0.022921 is 19.3% of average load 0.119054 LDB: Average compute 0.001346 is 1.1% of average load 0.119054 LDB: TIME 13232.8 LOAD: AVG 0.119054 MAX 0.165272 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.176 MB LDB: TIME 13232.8 LOAD: AVG 0.119054 MAX 0.165272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: TIME 13232.8 LOAD: AVG 0.119054 MAX 0.165272 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13232.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13232.8 PRESSURE: 4829000 -363.601 113.057 72.6608 113.057 60.9516 114.751 72.6598 114.75 -139.903 GPRESSURE: 4829000 -293.574 180.874 84.2837 110.754 41.8533 -0.785009 84.3235 198.879 -93.732 PRESSAVG: 4829000 -16.7234 -0.178317 21.7145 -0.17834 9.87058 7.69876 21.7145 7.69876 3.80881 GPRESSAVG: 4829000 -16.5036 -0.277783 21.7454 0.167262 9.51146 7.00848 22.1163 8.38513 3.83216 TIMING: 4829000 CPU: 13231.1, 0.00258722/step Wall: 13231.1, 0.00258722/step, 0.122893 hours remaining, 210.042969 MB of memory in use. ENERGY: 4829000 592.1242 1745.0999 1744.4179 105.8264 -212249.5595 18058.7456 0.0000 0.0000 34624.4768 -155378.8687 300.2814 -190003.3455 -155289.2626 298.8854 -147.5172 -115.1508 564411.0432 -1.0147 -1.0533 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 -84.2578 -101.313 81.3737 -101.311 -146.391 114.804 81.3739 114.803 -142.379 GPRESSURE: 4830000 -94.3006 -154.003 -28.2673 -49.8975 -53.7916 126.778 129.525 8.25941 -121.32 PRESSAVG: 4830000 -26.2315 20.444 40.7809 20.444 -5.38228 11.5394 40.7809 11.5394 26.9002 GPRESSAVG: 4830000 -26.5073 20.4094 40.3882 20.1084 -5.18434 11.7716 41.307 11.7088 27.0718 TIMING: 4830000 CPU: 13233.7, 0.00264697/step Wall: 13233.7, 0.00264697/step, 0.124996 hours remaining, 210.050781 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4830000 608.1394 1779.6801 1741.3532 98.1219 -212124.6458 18202.5312 0.0000 0.0000 34270.7347 -155424.0852 297.2136 -189694.8199 -155333.8573 298.9514 -124.3427 -89.8040 563473.6334 -1.5712 -1.5400 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4830000 PRESSURE: 4831000 135.091 32.885 -94.321 32.8847 413.721 40.379 -94.3211 40.3797 -21.0255 GPRESSURE: 4831000 167.374 90.9626 -46.1922 0.748216 415.117 84.3012 -89.3555 22.2162 48.2387 PRESSAVG: 4831000 -3.24982 12.7234 21.9021 12.7235 32.9171 0.581931 21.9021 0.581924 -23.4369 GPRESSAVG: 4831000 -2.79176 13.1414 21.7742 12.9799 33.1347 0.641545 21.8 0.373215 -23.9128 TIMING: 4831000 CPU: 13236.3, 0.00257574/step Wall: 13236.3, 0.00257574/step, 0.120917 hours remaining, 210.050781 MB of memory in use. ENERGY: 4831000 595.6700 1773.6794 1741.7737 110.3194 -213135.3505 18741.7160 0.0000 0.0000 34599.5033 -155572.6887 300.0648 -190172.1920 -155477.8424 298.9237 175.9290 210.2433 560701.7848 2.0768 2.1434 PRESSURE: 4832000 -251.522 157.738 -145.633 157.737 94.0559 89.1541 -145.632 89.1548 -241.262 GPRESSURE: 4832000 -239.734 126.109 -73.6641 155.116 97.913 120.136 -149.798 60.2276 -151.548 PRESSAVG: 4832000 -6.98525 1.83041 -7.30801 1.8304 30.3459 16.487 -7.30801 16.487 -14.3205 GPRESSAVG: 4832000 -7.02606 1.51281 -6.64462 1.71101 30.1062 16.2503 -7.93516 16.6148 -14.0086 TIMING: 4832000 CPU: 13238.9, 0.00257083/step Wall: 13238.9, 0.00257083/step, 0.119972 hours remaining, 210.050781 MB of memory in use. ENERGY: 4832000 599.8531 1797.9867 1728.5840 98.3738 -211892.7078 17976.8858 0.0000 0.0000 34434.0648 -155256.9596 298.6301 -189691.0244 -155164.4994 299.1722 -132.9097 -97.7897 561865.9609 3.0134 3.0238 LDB: ============= START OF LOAD BALANCING ============== 13242.9 LDB: ============== END OF LOAD BALANCING =============== 13242.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13242.9 LDB: ============= START OF LOAD BALANCING ============== 13243.2 LDB: Largest compute 5785 load 0.021718 is 18.2% of average load 0.119061 LDB: Average compute 0.001341 is 1.1% of average load 0.119061 LDB: TIME 13243.2 LOAD: AVG 0.119061 MAX 0.165906 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.402 MB LDB: TIME 13243.2 LOAD: AVG 0.119061 MAX 0.165906 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.402 MB LDB: TIME 13243.2 LOAD: AVG 0.119061 MAX 0.165906 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.402 MB LDB: ============== END OF LOAD BALANCING =============== 13243.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13243.2 PRESSURE: 4833000 2.52 -135.207 54.4151 -135.206 -39.6578 139.483 54.415 139.484 9.27365 GPRESSURE: 4833000 37.0644 -122.092 14.5371 -99.6895 -39.8457 143.915 39.3348 171.422 83.4217 PRESSAVG: 4833000 -36.938 13.9444 20.8456 13.9444 5.92379 4.22198 20.8456 4.22199 20.9242 GPRESSAVG: 4833000 -37.0522 14.367 20.8721 13.9493 6.13905 4.73118 20.9702 4.24817 20.7453 TIMING: 4833000 CPU: 13241.5, 0.002581/step Wall: 13241.5, 0.002581/step, 0.11973 hours remaining, 209.660156 MB of memory in use. ENERGY: 4833000 573.3957 1746.4662 1732.6418 101.1081 -211825.1308 17952.8489 0.0000 0.0000 34410.2838 -155308.3862 298.4238 -189718.6700 -155219.0291 299.2735 -9.2880 26.8801 561416.5367 -3.3633 -3.3893 PRESSURE: 4834000 21.6801 -7.44255 -159.116 -7.44262 -35.5164 -14.3911 -159.116 -14.3912 -136.935 GPRESSURE: 4834000 81.2935 -58.376 -108.472 47.2447 -41.9991 27.4598 -253.646 -12.8043 -84.544 PRESSAVG: 4834000 -44.9706 -26.3895 -11.1848 -26.3895 24.1371 4.88407 -11.1848 4.88405 14.2693 GPRESSAVG: 4834000 -44.6593 -26.8739 -11.7459 -26.3726 24.0433 4.70208 -10.7241 4.76531 14.3788 TIMING: 4834000 CPU: 13244, 0.00256788/step Wall: 13244, 0.00256788/step, 0.118408 hours remaining, 209.859375 MB of memory in use. ENERGY: 4834000 626.6217 1831.9257 1718.9831 91.6418 -211876.2867 18130.6535 0.0000 0.0000 34502.3268 -154974.1341 299.2221 -189476.4609 -154880.4394 300.0757 -50.2571 -15.0832 561268.0043 -2.1881 -2.0791 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4835000 WRITING COORDINATES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4835000 -213.309 6.39258 -108.834 6.39254 -39.5909 105.605 -108.834 105.607 57.448 GPRESSURE: 4835000 -143.649 69.2731 -105.008 35.3958 -39.621 108.095 -91.637 157.553 85.2048 PRESSAVG: 4835000 -20.944 4.95942 -41.6338 4.95944 -10.5813 -1.32432 -41.6339 -1.32431 28.5714 GPRESSAVG: 4835000 -20.9002 5.13427 -41.5445 5.20384 -10.4742 -1.40514 -41.5751 -1.23191 28.3601 TIMING: 4835000 CPU: 13246.6, 0.00259008/step Wall: 13246.6, 0.00259008/step, 0.118712 hours remaining, 209.859375 MB of memory in use. ENERGY: 4835000 654.5185 1771.0557 1706.2899 103.6749 -212105.9918 18226.0416 0.0000 0.0000 34739.3209 -154905.0903 301.2774 -189644.4112 -154808.9015 300.1943 -65.1508 -32.6885 560984.4565 -0.9846 -1.0048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4835000 WRITING VELOCITIES TO RESTART FILE AT STEP 4835000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4836000 -227.539 -18.2796 -54.5156 -18.2786 35.5396 7.72468 -54.5158 7.72428 -205.308 GPRESSURE: 4836000 -140.492 -70.3312 -51.9246 21.863 75.4658 -4.12316 -40.2466 53.2495 -230.06 PRESSAVG: 4836000 12.6434 -17.1242 -12.9532 -17.1241 17.7719 3.10942 -12.9532 3.10943 -8.82862 GPRESSAVG: 4836000 12.6228 -16.7207 -13.0514 -17.7757 17.7749 3.328 -12.8941 2.95203 -8.85288 TIMING: 4836000 CPU: 13249.2, 0.00257869/step Wall: 13249.2, 0.00257869/step, 0.117474 hours remaining, 209.859375 MB of memory in use. ENERGY: 4836000 570.9938 1788.4206 1714.8071 105.6778 -211878.5586 17850.2131 0.0000 0.0000 34637.6067 -155210.8394 300.3953 -189848.4461 -155115.5464 300.1623 -132.4358 -98.3623 560686.9754 7.1956 7.1816 LDB: ============= START OF LOAD BALANCING ============== 13253.2 LDB: ============== END OF LOAD BALANCING =============== 13253.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13253.2 LDB: ============= START OF LOAD BALANCING ============== 13253.5 LDB: Largest compute 5786 load 0.022344 is 18.8% of average load 0.119031 LDB: Average compute 0.001345 is 1.1% of average load 0.119031 LDB: TIME 13253.5 LOAD: AVG 0.119031 MAX 0.165747 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 13253.5 LOAD: AVG 0.119031 MAX 0.165747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: TIME 13253.5 LOAD: AVG 0.119031 MAX 0.165747 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.457 MB LDB: ============== END OF LOAD BALANCING =============== 13253.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13253.5 PRESSURE: 4837000 -4.67817 -24.4436 -82.21 -24.442 -14.8204 -172.021 -82.2102 -172.022 241.037 GPRESSURE: 4837000 -3.90811 21.475 -83.0913 -83.4436 21.2887 -152.097 -66.929 -286.827 302.868 PRESSAVG: 4837000 -25.1121 4.78939 10.9858 4.78942 22.4276 16.2025 10.9858 16.2025 -1.03629 GPRESSAVG: 4837000 -25.4437 4.43494 11.6128 4.81186 22.2973 16.4098 10.6116 16.2502 -0.536155 TIMING: 4837000 CPU: 13251.8, 0.00258897/step Wall: 13251.8, 0.00258897/step, 0.117223 hours remaining, 207.867188 MB of memory in use. ENERGY: 4837000 577.8016 1799.1579 1754.8335 99.3787 -212465.7938 18446.6119 0.0000 0.0000 34560.6916 -155227.3186 299.7282 -189788.0102 -155137.3329 299.3211 73.8462 106.7494 561758.6535 -1.2402 -1.2275 PRESSURE: 4838000 -206.824 -17.643 -74.6786 -17.6409 4.88651 -100.727 -74.6787 -100.727 -47.9548 GPRESSURE: 4838000 -113.597 -103.917 -147.093 -16.2972 28.588 -82.3122 2.14016 -102.378 -69.6459 PRESSAVG: 4838000 -28.9877 15.3065 13.4312 15.3066 38.4234 2.60412 13.4312 2.60412 1.61205 GPRESSAVG: 4838000 -29.1381 15.2944 12.7499 15.4844 38.5484 2.74664 13.7223 2.47262 1.38667 TIMING: 4838000 CPU: 13254.4, 0.00257252/step Wall: 13254.4, 0.00257252/step, 0.115764 hours remaining, 208.070312 MB of memory in use. ENERGY: 4838000 588.7018 1787.7962 1726.1314 96.7987 -212548.4538 18212.7598 0.0000 0.0000 34429.1185 -155707.1474 298.5872 -190136.2659 -155618.3889 298.7972 -83.2973 -51.5515 560526.2288 3.6826 3.5990 PRESSURE: 4839000 51.754 22.7339 -55.2783 22.7331 -11.3248 -103.578 -55.2785 -103.579 262.182 GPRESSURE: 4839000 34.1638 -42.1313 -47.9503 50.8052 57.6995 -63.7387 10.5993 -119.264 309.806 PRESSAVG: 4839000 -11.0114 5.24457 -6.10808 5.24458 31.4546 -53.7329 -6.10809 -53.7329 -12.9227 GPRESSAVG: 4839000 -11.1893 5.35126 -6.10802 5.22326 31.7758 -53.6946 -6.18524 -53.5706 -12.8854 TIMING: 4839000 CPU: 13256.9, 0.00257432/step Wall: 13256.9, 0.00257432/step, 0.11513 hours remaining, 208.070312 MB of memory in use. ENERGY: 4839000 604.3594 1780.8069 1711.9831 100.9342 -212545.9047 18378.8861 0.0000 0.0000 34293.8860 -155675.0490 297.4144 -189968.9350 -155578.2955 298.3131 100.8704 133.8897 561699.9762 2.5069 2.5670 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4840000 WRITING COORDINATES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4840000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4840000 -62.2517 67.056 120.659 67.0557 -56.0158 -54.7212 120.66 -54.7208 -359.699 GPRESSURE: 4840000 -30.0434 130.043 145.85 5.19914 8.95859 -36.2689 84.8201 -47.8904 -360.986 PRESSAVG: 4840000 -19.0151 -8.37063 -12.1157 -8.37062 20.7432 -15.994 -12.1157 -15.994 -3.38812 GPRESSAVG: 4840000 -18.9816 -8.44396 -11.9815 -8.76738 20.9363 -16.0496 -12.4327 -15.749 -3.68975 TIMING: 4840000 CPU: 13259.5, 0.00259589/step Wall: 13259.5, 0.00259589/step, 0.115373 hours remaining, 208.070312 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: 4840000 611.4416 1797.7789 1758.3204 106.2652 -212306.6996 18067.9314 0.0000 0.0000 34398.4005 -155566.5616 298.3208 -189964.9621 -155481.1754 298.7115 -159.3223 -127.3571 560284.1958 -0.5533 -0.5784 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4840000 LDB: ============= START OF LOAD BALANCING ============== 13263.6 LDB: ============== END OF LOAD BALANCING =============== 13263.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13263.6 LDB: ============= START OF LOAD BALANCING ============== 13263.8 LDB: Largest compute 5786 load 0.023159 is 19.4% of average load 0.119079 LDB: Average compute 0.001350 is 1.1% of average load 0.119079 LDB: TIME 13263.8 LOAD: AVG 0.119079 MAX 0.165444 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 13263.8 LOAD: AVG 0.119079 MAX 0.165444 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: TIME 13263.8 LOAD: AVG 0.119079 MAX 0.165444 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.148 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13263.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13263.8 PRESSURE: 4841000 174.837 -44.3903 20.4474 -44.39 -150.311 10.2622 20.4486 10.2607 171.41 GPRESSURE: 4841000 222.459 -6.50173 24.2541 -43.6796 -112.744 -12.5397 -63.6135 -60.1629 173.148 PRESSAVG: 4841000 20.7857 -1.53085 -22.9405 -1.53084 17.327 2.86547 -22.9405 2.86554 -20.8531 GPRESSAVG: 4841000 20.9365 -1.45696 -22.8591 -1.12523 16.9999 3.00213 -22.3325 2.41153 -20.8383 TIMING: 4841000 CPU: 13262.1, 0.00258834/step Wall: 13262.1, 0.00258834/step, 0.114318 hours remaining, 210.296875 MB of memory in use. ENERGY: 4841000 595.1876 1760.3832 1750.5053 99.3093 -212736.5095 18402.6973 0.0000 0.0000 34451.9316 -155676.4952 298.7850 -190128.4268 -155584.3016 298.5833 65.3120 94.2878 560128.8909 5.7532 5.6994 PRESSURE: 4842000 165.087 107.903 69.4678 107.903 -67.223 7.79029 69.4683 7.79102 231.812 GPRESSURE: 4842000 222.34 110.18 54.6117 169.178 -44.7392 44.3455 12.4469 93.8881 249.628 PRESSAVG: 4842000 10.9513 68.2155 -1.68051 68.2155 -31.7437 -18.4157 -1.68047 -18.4157 31.7861 GPRESSAVG: 4842000 10.6141 68.4426 -1.82839 68.2736 -31.5621 -18.6924 -1.54097 -18.2988 31.6559 TIMING: 4842000 CPU: 13264.7, 0.00259061/step Wall: 13264.7, 0.00259061/step, 0.113699 hours remaining, 210.441406 MB of memory in use. ENERGY: 4842000 606.1114 1823.3932 1756.0152 98.8908 -212471.8179 18482.6489 0.0000 0.0000 34546.7198 -155158.0387 299.6071 -189704.7585 -155066.1078 299.2384 109.8920 142.4098 561341.7401 3.6645 3.5693 PRESSURE: 4843000 -227.158 -26.3214 42.3234 -26.3202 -179.898 -47.9181 42.3241 -47.9175 164.388 GPRESSURE: 4843000 -191.352 -1.29568 6.63972 -80.1197 -150.067 -115.702 73.9885 -1.35712 184.886 PRESSAVG: 4843000 13.9823 0.0574923 31.6463 0.0574678 -10.3636 -24.3764 31.6463 -24.3765 1.98868 GPRESSAVG: 4843000 14.3639 -0.055003 31.9077 -0.161663 -10.6364 -24.5752 31.2713 -24.5998 2.08417 TIMING: 4843000 CPU: 13267.3, 0.00258611/step Wall: 13267.3, 0.00258611/step, 0.112783 hours remaining, 210.441406 MB of memory in use. ENERGY: 4843000 573.2749 1756.3597 1721.7633 110.7518 -212097.6437 18072.1052 0.0000 0.0000 34616.5774 -155246.8113 300.2129 -189863.3887 -155155.1318 299.3520 -80.8891 -52.1776 562568.8054 1.8691 1.9372 PRESSURE: 4844000 -159.92 -2.41152 36.3346 -2.41203 69.4394 -14.1482 36.3338 -14.1482 -8.76248 GPRESSURE: 4844000 -151.986 15.2931 -6.03707 -49.7491 82.4669 40.2087 124.982 -105.365 68.7946 PRESSAVG: 4844000 -17.0702 -11.2068 12.8579 -11.2068 7.05328 8.40128 12.8579 8.40123 5.33725 GPRESSAVG: 4844000 -17.0072 -11.154 12.752 -10.7689 7.05889 8.27874 12.9979 8.45729 5.48675 TIMING: 4844000 CPU: 13269.9, 0.00258235/step Wall: 13269.9, 0.00258235/step, 0.111902 hours remaining, 210.441406 MB of memory in use. ENERGY: 4844000 616.6958 1748.1920 1731.1997 102.1782 -212510.4800 18310.4243 0.0000 0.0000 34315.6338 -155686.1563 297.6030 -190001.7901 -155593.1071 298.5410 -33.0812 -0.2413 562806.0395 -1.5599 -1.4872 LDB: ============= START OF LOAD BALANCING ============== 13273.9 LDB: ============== END OF LOAD BALANCING =============== 13273.9 LDB: =============== DONE WITH MIGRATION ================ 13273.9 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 13274.2 LDB: Largest compute 5832 load 0.025721 is 21.6% of average load 0.119067 LDB: Average compute 0.001351 is 1.1% of average load 0.119067 LDB: TIME 13274.2 LOAD: AVG 0.119067 MAX 0.168225 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.402 MB LDB: TIME 13274.2 LOAD: AVG 0.119067 MAX 0.168225 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.477 MB LDB: TIME 13274.2 LOAD: AVG 0.119067 MAX 0.168225 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.477 MB LDB: ============== END OF LOAD BALANCING =============== 13274.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13274.2 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: 4845000 -144.336 6.71684 111.535 6.71731 46.3877 98.6979 111.534 98.6968 27.3092 GPRESSURE: 4845000 -65.7006 88.074 172.215 -14.7775 30.8866 101.458 72.1593 73.5658 72.9794 PRESSAVG: 4845000 -38.2376 23.6964 17.8011 23.6965 19.3991 -7.25864 17.8011 -7.2586 -10.7202 GPRESSAVG: 4845000 -38.2565 23.669 17.5512 23.2728 19.5264 -7.64857 18.1875 -7.30902 -10.775 TIMING: 4845000 CPU: 13272.5, 0.00265592/step Wall: 13272.5, 0.00265592/step, 0.114352 hours remaining, 209.476562 MB of memory in use. ENERGY: 4845000 586.8586 1768.7654 1752.7349 95.3752 -212504.2224 18280.3381 0.0000 0.0000 34486.0609 -155534.0892 299.0810 -190020.1501 -155443.5653 298.3260 -23.5463 12.7218 560897.2921 -9.8529 -9.8350 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4845000 PRESSURE: 4846000 -36.2537 -57.5359 62.8103 -57.5358 -171.872 109.346 62.8094 109.347 -36.967 GPRESSURE: 4846000 -67.2539 52.7078 -43.9637 -62.9634 -138.498 194.523 70.6398 79.2083 54.4443 PRESSAVG: 4846000 -41.7445 -7.14397 -37.011 -7.14403 2.97502 4.42146 -37.011 4.42143 38.4301 GPRESSAVG: 4846000 -42.0085 -6.71306 -37.0251 -7.17069 3.27947 4.96034 -36.699 4.14135 38.3157 TIMING: 4846000 CPU: 13275.1, 0.00258227/step Wall: 13275.1, 0.00258227/step, 0.110464 hours remaining, 209.476562 MB of memory in use. ENERGY: 4846000 588.5512 1810.0050 1711.2677 114.0053 -212338.8965 18370.2266 0.0000 0.0000 34160.9202 -155583.9206 296.2612 -189744.8408 -155495.1012 298.1920 -81.6976 -50.4357 563569.3234 -0.1131 -0.1378 PRESSURE: 4847000 -255.746 97.0018 -50.1782 97.0035 -364.977 -65.571 -50.1781 -65.5707 -57.3549 GPRESSURE: 4847000 -222.431 0.67646 -11.3849 56.8115 -279.817 40.0708 -38.9613 14.6923 -83.2462 PRESSAVG: 4847000 -29.0124 -15.1726 13.1708 -15.1726 14.3137 9.57085 13.1708 9.57084 33.1906 GPRESSAVG: 4847000 -28.9241 -15.5753 13.191 -15.0157 14.2827 9.28775 13.0796 9.6025 33.1393 TIMING: 4847000 CPU: 13277.7, 0.00258042/step Wall: 13277.7, 0.00258042/step, 0.109668 hours remaining, 209.476562 MB of memory in use. ENERGY: 4847000 639.1570 1816.6624 1737.1344 111.7384 -212127.4894 18001.0990 0.0000 0.0000 34393.1899 -155428.5084 298.2756 -189821.6983 -155339.2208 299.0271 -226.0260 -195.1646 562747.1335 6.1639 6.1660 PRESSURE: 4848000 -69.9416 63.0088 63.7356 63.0088 -114.232 -61.5491 63.7366 -61.5507 79.6133 GPRESSURE: 4848000 -85.3225 107.17 -23.1062 60.4592 -38.1542 -100.522 95.7052 -40.1201 110.756 PRESSAVG: 4848000 -2.97986 -2.1772 1.53547 -2.17723 -18.9369 4.53714 1.53548 4.5371 23.6445 GPRESSAVG: 4848000 -2.96753 -2.4193 1.26668 -2.04401 -18.9081 4.60804 1.82771 4.76674 23.5246 TIMING: 4848000 CPU: 13280.3, 0.00257632/step Wall: 13280.3, 0.00257632/step, 0.108778 hours remaining, 209.476562 MB of memory in use. ENERGY: 4848000 613.0762 1760.6424 1725.4255 103.4127 -212173.0682 18223.0798 0.0000 0.0000 34372.3103 -155375.1214 298.0945 -189747.4317 -155291.6074 298.6643 -34.8536 -4.2403 561416.7015 0.5759 0.5497 LDB: ============= START OF LOAD BALANCING ============== 13284.3 LDB: ============== END OF LOAD BALANCING =============== 13284.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13284.3 LDB: ============= START OF LOAD BALANCING ============== 13284.6 LDB: Largest compute 5832 load 0.025070 is 21.1% of average load 0.119017 LDB: Average compute 0.001351 is 1.1% of average load 0.119017 LDB: TIME 13284.6 LOAD: AVG 0.119017 MAX 0.168728 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.23 MB LDB: TIME 13284.6 LOAD: AVG 0.119017 MAX 0.168728 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.438 MB LDB: TIME 13284.6 LOAD: AVG 0.119017 MAX 0.168728 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.438 MB LDB: ============== END OF LOAD BALANCING =============== 13284.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13284.6 PRESSURE: 4849000 17.7151 97.5425 -39.4592 97.5413 -217.852 24.4697 -39.4591 24.469 175.262 GPRESSURE: 4849000 74.9424 75.609 -4.98894 89.928 -186.517 -42.6571 -57.6463 17.9076 179.26 PRESSAVG: 4849000 -13.8307 0.616895 -30.436 0.616921 -8.18745 -40.4414 -30.436 -40.4414 19.5934 GPRESSAVG: 4849000 -14.0596 0.767873 -29.6907 0.90667 -8.01658 -40.7735 -30.6564 -40.2653 19.6833 TIMING: 4849000 CPU: 13282.9, 0.00260034/step Wall: 13282.9, 0.00260034/step, 0.10907 hours remaining, 209.976562 MB of memory in use. ENERGY: 4849000 607.9121 1761.9857 1732.1446 104.7013 -212568.0558 18304.6468 0.0000 0.0000 34287.0345 -155769.6307 297.3549 -190056.6652 -155671.4722 298.7025 -8.2918 22.5619 561409.9754 -0.8082 -0.7977 PRESSURE: 4850000 28.303 88.4926 -150.514 88.4923 -268.436 52.641 -150.514 52.6415 -215.333 GPRESSURE: 4850000 39.3414 93.4679 -182.172 63.9604 -168.761 134.009 -159.689 83.8706 -223.867 PRESSAVG: 4850000 -0.892052 5.75913 17.6947 5.75916 20.3807 -6.86876 17.6947 -6.86874 -29.0814 GPRESSAVG: 4850000 -0.662685 6.10882 17.6504 5.21434 20.0902 -6.52455 17.255 -7.20161 -29.1022 TIMING: 4850000 CPU: 13285.5, 0.00258942/step Wall: 13285.5, 0.00258942/step, 0.107893 hours remaining, 210.046875 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: 4850000 594.6758 1769.0782 1720.3128 88.7197 -212300.9975 18028.8313 0.0000 0.0000 34532.9410 -155566.4387 299.4876 -190099.3797 -155474.8410 298.6696 -151.8222 -117.7623 562150.5920 -3.1976 -3.2249 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4850000 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: 4851000 -82.9267 36.6075 -52.9832 36.607 164.763 -9.00362 -52.9842 -9.00519 -174.658 GPRESSURE: 4851000 -26.6 -5.78915 -41.5119 111.416 197.601 -26.0185 -49.0556 5.58734 -163.368 PRESSAVG: 4851000 16.7247 7.53706 -38.867 7.53708 0.506415 -31.3514 -38.867 -31.3514 -23.9899 GPRESSAVG: 4851000 16.7499 7.30702 -38.8038 7.69829 0.553857 -31.8903 -38.3581 -30.9479 -23.9329 TIMING: 4851000 CPU: 13288.1, 0.00262326/step Wall: 13288.1, 0.00262326/step, 0.108574 hours remaining, 210.171875 MB of memory in use. ENERGY: 4851000 584.5370 1848.5848 1721.6376 112.1319 -212326.6279 18361.3641 0.0000 0.0000 34567.1045 -155131.2680 299.7839 -189698.3724 -155033.5041 299.9529 -30.9405 2.5444 562840.4894 -2.2530 -2.2097 PRESSURE: 4852000 -76.9058 19.8397 -105.321 19.8392 -140.634 93.2165 -105.32 93.2166 -103.507 GPRESSURE: 4852000 -71.715 47.5764 -90.1767 75.4702 -143.206 168.9 -170.974 38.7471 -7.83519 PRESSAVG: 4852000 -7.30105 -5.52097 5.02785 -5.521 6.95488 12.8449 5.02787 12.845 12.5884 GPRESSAVG: 4852000 -7.33408 -5.9618 5.32028 -5.50725 6.96971 13.4134 4.2808 12.6046 12.5673 TIMING: 4852000 CPU: 13290.7, 0.00258079/step Wall: 13290.7, 0.00258079/step, 0.106099 hours remaining, 210.171875 MB of memory in use. ENERGY: 4852000 618.0619 1800.6596 1722.9748 100.9900 -212589.5100 18232.8880 0.0000 0.0000 34493.2735 -155620.6621 299.1436 -190113.9356 -155528.6090 299.2582 -107.0155 -74.2522 562325.4143 4.0808 4.0676 LDB: ============= START OF LOAD BALANCING ============== 13294.7 LDB: ============== END OF LOAD BALANCING =============== 13294.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13294.7 LDB: ============= START OF LOAD BALANCING ============== 13295 LDB: Largest compute 5832 load 0.026417 is 22.2% of average load 0.119022 LDB: Average compute 0.001347 is 1.1% of average load 0.119022 LDB: TIME 13295 LOAD: AVG 0.119022 MAX 0.168214 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.082 MB LDB: TIME 13295 LOAD: AVG 0.119022 MAX 0.168214 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.082 MB LDB: TIME 13295 LOAD: AVG 0.119022 MAX 0.168214 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13295 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13295 PRESSURE: 4853000 -74.7563 -174.164 -119.888 -174.164 -168.923 190.979 -119.889 190.979 57.5127 GPRESSURE: 4853000 -44.3693 -23.0337 -82.4015 -281.485 -104.204 196.42 -31.3683 184.674 55.4483 PRESSAVG: 4853000 -16.7192 17.5103 36.8289 17.5103 6.43695 -11.005 36.8289 -11.005 13.917 GPRESSAVG: 4853000 -16.9111 17.8798 36.6398 17.3766 6.50076 -11.3161 37.3448 -11.0342 13.8313 TIMING: 4853000 CPU: 13293.3, 0.00259663/step Wall: 13293.3, 0.00259663/step, 0.106029 hours remaining, 210.949219 MB of memory in use. ENERGY: 4853000 615.7620 1716.2078 1722.8480 99.4818 -212218.2125 18166.9317 0.0000 0.0000 34362.1428 -155534.8383 298.0063 -189896.9811 -155441.8994 298.2579 -62.0556 -31.0416 561361.5853 1.2116 1.1403 PRESSURE: 4854000 -134.008 7.02316 -138.509 7.02255 182.093 7.20422 -138.509 7.20486 -14.6179 GPRESSURE: 4854000 -88.2697 75.507 -93.0451 -78.6421 176.351 15.0587 -117.613 -50.6801 31.7106 PRESSAVG: 4854000 -20.8131 27.5737 -5.75679 27.5737 10.3416 -23.0246 -5.75683 -23.0246 13.113 GPRESSAVG: 4854000 -20.8689 27.4915 -5.74479 27.6627 10.2381 -22.831 -5.38041 -23.2126 13.094 TIMING: 4854000 CPU: 13295.9, 0.00258659/step Wall: 13295.9, 0.00258659/step, 0.1049 hours remaining, 211.148438 MB of memory in use. ENERGY: 4854000 599.8820 1754.9458 1759.0980 107.1031 -212325.8068 18170.2217 0.0000 0.0000 34329.5116 -155605.0446 297.7233 -189934.5561 -155514.7955 298.3292 11.1559 39.9305 560573.3272 0.8805 0.8211 PRESSURE: 4855000 -31.9979 -12.9427 93.5335 -12.9423 -177.982 -16.4423 93.5337 -16.4415 42.7877 GPRESSURE: 4855000 -10.4513 25.2529 21.6723 -108.915 -163.517 -45.4115 48.7215 -0.193266 110.451 PRESSAVG: 4855000 23.1338 24.0038 7.61511 24.0038 -23.2326 -13.9319 7.61508 -13.9319 -5.2735 GPRESSAVG: 4855000 22.9833 23.9061 7.63227 24.0136 -23.2333 -14.2012 7.50186 -13.5479 -5.20703 TIMING: 4855000 CPU: 13298.4, 0.00257858/step Wall: 13298.4, 0.00257858/step, 0.103859 hours remaining, 211.148438 MB of memory in use. ENERGY: 4855000 590.7429 1822.3079 1743.4052 106.2330 -212443.9947 18321.6829 0.0000 0.0000 34532.9702 -155326.6527 299.4878 -189859.6228 -155233.1636 298.8790 -55.7309 -21.1726 561210.1878 -1.7908 -1.8190 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 5.87961 47.0469 21.5334 47.048 -108.449 -78.1329 21.5337 -78.1319 15.0431 GPRESSURE: 4856000 40.9095 1.95847 20.1163 52.2962 -109.745 -111.437 -10.8359 41.0211 72.2716 PRESSAVG: 4856000 8.63897 17.7938 -1.1427 17.7938 -14.5728 -6.48475 -1.14265 -6.48476 -18.0597 GPRESSAVG: 4856000 8.61951 17.9124 -1.14179 17.7576 -14.5239 -6.38195 -1.54619 -6.72614 -18.129 TIMING: 4856000 CPU: 13301, 0.00259868/step Wall: 13301, 0.00259868/step, 0.103947 hours remaining, 211.273438 MB of memory in use. ENERGY: 4856000 619.9460 1825.8282 1713.9394 96.4153 -212860.6325 18233.8970 0.0000 0.0000 34555.6249 -155814.9818 299.6843 -190370.6067 -155727.3359 298.2235 -29.1755 1.1455 561179.5912 -7.9979 -8.0111 LDB: ============= START OF LOAD BALANCING ============== 13305.1 LDB: ============== END OF LOAD BALANCING =============== 13305.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13305.1 LDB: ============= START OF LOAD BALANCING ============== 13305.3 LDB: Largest compute 5786 load 0.025053 is 21.0% of average load 0.119032 LDB: Average compute 0.001351 is 1.1% of average load 0.119032 LDB: TIME 13305.3 LOAD: AVG 0.119032 MAX 0.167531 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.367 MB LDB: TIME 13305.3 LOAD: AVG 0.119032 MAX 0.167531 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 13305.3 LOAD: AVG 0.119032 MAX 0.167531 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: ============== END OF LOAD BALANCING =============== 13305.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13305.3 PRESSURE: 4857000 -56.431 -81.0874 70.8952 -81.0862 -322.095 128.258 70.8953 128.257 -95.5342 GPRESSURE: 4857000 11.9209 -84.1773 67.3363 -137.637 -311.386 65.9532 134.733 170.514 -60.6938 PRESSAVG: 4857000 22.1211 -7.81148 15.4335 -7.81149 -38.6584 0.838523 15.4335 0.838547 9.34573 GPRESSAVG: 4857000 22.2043 -8.07886 15.8413 -7.5575 -38.8815 0.776955 15.6894 0.897769 9.41877 TIMING: 4857000 CPU: 13303.6, 0.00259516/step Wall: 13303.6, 0.00259516/step, 0.103086 hours remaining, 207.855469 MB of memory in use. ENERGY: 4857000 610.2643 1796.3124 1749.9147 104.2877 -212203.1138 17981.8359 0.0000 0.0000 34143.1667 -155817.3321 296.1072 -189960.4989 -155727.0346 298.0335 -158.0200 -120.0528 561364.2670 -2.3972 -2.4195 PRESSURE: 4858000 -166.383 116.361 20.2108 116.362 47.6715 19.3062 20.2114 19.3038 -279.011 GPRESSURE: 4858000 -117.278 80.6375 26.2236 80.0181 67.5875 -18.2788 -0.270542 76.2236 -249.148 PRESSAVG: 4858000 -5.17985 -42.463 4.35363 -42.463 5.10425 -12.004 4.35364 -12.004 34.9481 GPRESSAVG: 4858000 -5.17134 -42.3851 3.93524 -42.9717 5.00642 -12.414 4.00232 -11.9718 35.2335 TIMING: 4858000 CPU: 13306.2, 0.00257699/step Wall: 13306.2, 0.00257699/step, 0.101648 hours remaining, 207.855469 MB of memory in use. ENERGY: 4858000 601.1154 1823.3050 1744.8684 108.6554 -212419.6848 18184.7378 0.0000 0.0000 34539.8161 -155417.1868 299.5472 -189957.0029 -155316.7905 298.4250 -132.5740 -99.6128 563597.4705 11.6242 11.6895 PRESSURE: 4859000 -39.8383 -131.253 -106.65 -131.252 55.2675 -67.253 -106.65 -67.2536 40.3072 GPRESSURE: 4859000 -5.56911 -87.5076 -115.811 -97.4668 139.966 -106.56 -128.588 -38.311 24.8494 PRESSAVG: 4859000 -33.0139 10.7977 -6.26276 10.7977 -14.3074 -5.63863 -6.26275 -5.63865 55.0309 GPRESSAVG: 4859000 -33.0765 10.9482 -6.24487 10.9195 -14.0725 -5.12131 -5.96037 -5.6285 54.8976 TIMING: 4859000 CPU: 13308.8, 0.00257337/step Wall: 13308.8, 0.00257337/step, 0.10079 hours remaining, 207.855469 MB of memory in use. ENERGY: 4859000 625.1379 1772.1985 1722.3853 93.8422 -212359.7128 18349.5481 0.0000 0.0000 34283.8187 -155512.7822 297.3271 -189796.6009 -155423.9346 298.5236 18.5788 53.0822 561471.1196 2.5699 2.5829 PRESSURE: 4860000 -201.108 10.5115 289.464 10.511 -161.923 32.2114 289.465 32.2141 -321.391 GPRESSURE: 4860000 -149.221 -7.25456 360.488 12.0508 -98.1839 97.1017 222.833 -15.6951 -339.273 PRESSAVG: 4860000 6.41447 -35.3231 -9.62421 -35.323 -37.3212 11.4173 -9.62423 11.4173 21.8565 GPRESSAVG: 4860000 6.74823 -35.718 -9.54628 -35.0977 -37.5836 11.6856 -9.78288 11.1792 21.7249 TIMING: 4860000 CPU: 13311.4, 0.00258142/step Wall: 13311.4, 0.00258142/step, 0.100388 hours remaining, 207.855469 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: 4860000 612.7801 1798.2104 1739.7994 100.3648 -212515.9310 18150.2115 0.0000 0.0000 34487.9786 -155626.5863 299.0976 -190114.5649 -155533.1743 298.8871 -228.1407 -195.5591 561286.0268 -3.0168 -3.0368 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 ============== 13315.5 LDB: ============== END OF LOAD BALANCING =============== 13315.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13315.5 LDB: ============= START OF LOAD BALANCING ============== 13315.7 LDB: Largest compute 5832 load 0.025705 is 21.6% of average load 0.119087 LDB: Average compute 0.001347 is 1.1% of average load 0.119087 LDB: TIME 13315.7 LOAD: AVG 0.119087 MAX 0.168933 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.879 MB LDB: TIME 13315.7 LOAD: AVG 0.119087 MAX 0.168933 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.082 MB LDB: TIME 13315.7 LOAD: AVG 0.119087 MAX 0.168933 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13315.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13315.7 PRESSURE: 4861000 166.305 -244.712 87.0391 -244.711 -88.6736 52.5587 87.0393 52.559 -236.327 GPRESSURE: 4861000 168.856 -289.02 43.4123 -262.033 -76.4008 -33.3766 132.939 38.1362 -152.277 PRESSAVG: 4861000 -20.2887 -17.7364 -9.10488 -17.7364 -25.0802 8.73616 -9.10487 8.73616 49.8222 GPRESSAVG: 4861000 -20.3955 -17.4627 -8.88731 -17.9672 -25.2329 8.61791 -9.18468 8.70634 49.9545 TIMING: 4861000 CPU: 13314, 0.00265705/step Wall: 13314, 0.00265705/step, 0.102592 hours remaining, 208.378906 MB of memory in use. ENERGY: 4861000 588.4606 1793.5211 1707.7754 98.1388 -212362.6105 18297.3367 0.0000 0.0000 34495.7104 -155381.6675 299.1647 -189877.3779 -155287.0770 298.7548 -52.8987 -19.9405 562886.5360 1.4844 1.4420 PRESSURE: 4862000 69.0374 104.146 -31.9212 104.146 35.785 -87.8199 -31.9218 -87.82 -155.287 GPRESSURE: 4862000 116.049 52.2991 -41.7837 93.795 39.7615 -25.7158 -82.1387 -137.991 -122.361 PRESSAVG: 4862000 -13.2305 -18.0234 -15.9768 -18.0233 13.3335 -12.6252 -15.9769 -12.6252 -2.71884 GPRESSAVG: 4862000 -13.2662 -18.018 -16.4708 -17.925 13.7399 -12.5802 -15.5471 -13.1268 -3.03629 TIMING: 4862000 CPU: 13316.6, 0.0025898/step Wall: 13316.6, 0.0025898/step, 0.0992756 hours remaining, 208.378906 MB of memory in use. ENERGY: 4862000 564.8611 1819.9036 1754.0702 97.8513 -212185.9451 18089.1611 0.0000 0.0000 34408.1068 -155451.9909 298.4049 -189860.0977 -155359.1421 298.5606 -16.8217 11.1501 560595.8235 -0.8719 -0.8542 PRESSURE: 4863000 131.485 -79.7519 -48.4322 -79.7521 9.15759 33.2841 -48.4313 33.283 143.482 GPRESSURE: 4863000 151.864 -117.577 -105.045 -69.4661 95.7362 44.1141 -51.6222 7.60618 141.78 PRESSAVG: 4863000 -5.37027 -19.5811 -8.24188 -19.581 -18.4351 8.51839 -8.24192 8.51842 33.7252 GPRESSAVG: 4863000 -5.43422 -19.8497 -8.21544 -19.1462 -18.2892 8.23061 -8.1469 8.65103 33.8482 TIMING: 4863000 CPU: 13319.2, 0.00258174/step Wall: 13319.2, 0.00258174/step, 0.0982497 hours remaining, 208.378906 MB of memory in use. ENERGY: 4863000 618.8907 1734.2313 1764.8393 98.0126 -212263.3955 18320.1126 0.0000 0.0000 34479.8999 -155247.4091 299.0276 -189727.3090 -155153.1489 299.1212 94.7081 129.7936 560489.3197 3.3066 3.3749 PRESSURE: 4864000 -29.9982 118.55 48.6345 118.55 -5.8807 -22.4914 48.6344 -22.4926 -280.062 GPRESSURE: 4864000 -23.5814 86.8738 31.8418 137.947 11.3664 7.82416 100.791 -38.7627 -207.198 PRESSAVG: 4864000 0.662441 -13.9843 0.98846 -13.9843 3.22606 -7.0936 0.988442 -7.09356 -11.8732 GPRESSAVG: 4864000 0.968884 -13.5615 0.667617 -14.0216 3.03731 -6.79212 0.959609 -7.19382 -12.1054 TIMING: 4864000 CPU: 13321.8, 0.00259133/step Wall: 13321.8, 0.00259133/step, 0.0978946 hours remaining, 208.378906 MB of memory in use. ENERGY: 4864000 582.4531 1823.6133 1725.3151 107.0375 -212135.4974 18091.9714 0.0000 0.0000 34627.0055 -155178.1015 300.3033 -189805.1071 -155091.1583 299.4363 -105.3136 -73.1377 562712.0492 -2.6616 -2.6998 LDB: ============= START OF LOAD BALANCING ============== 13325.8 LDB: ============== END OF LOAD BALANCING =============== 13325.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13325.8 LDB: ============= START OF LOAD BALANCING ============== 13326.1 LDB: Largest compute 5832 load 0.027110 is 22.8% of average load 0.119003 LDB: Average compute 0.001350 is 1.1% of average load 0.119003 LDB: TIME 13326.1 LOAD: AVG 0.119003 MAX 0.16944 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.973 MB LDB: TIME 13326.1 LOAD: AVG 0.119003 MAX 0.16944 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: TIME 13326.1 LOAD: AVG 0.119003 MAX 0.16944 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 212.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13326.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13326.1 PRESSURE: 4865000 -195.395 -11.32 -10.1833 -11.3204 -187.792 180.493 -10.1835 180.49 -122.866 GPRESSURE: 4865000 -156.483 -45.8446 121.49 92.4318 -155.819 58.221 -142.249 175.279 -100.055 PRESSAVG: 4865000 -13.4 1.26106 -22.9367 1.26106 9.79187 46.2518 -22.9367 46.2517 18.5927 GPRESSAVG: 4865000 -13.3566 1.06523 -22.6374 1.25887 9.57914 45.8578 -23.0525 46.5171 18.9631 TIMING: 4865000 CPU: 13324.4, 0.00259963/step Wall: 13324.4, 0.00259963/step, 0.0974862 hours remaining, 210.921875 MB of memory in use. ENERGY: 4865000 636.2646 1827.6680 1721.7149 103.0783 -212140.4461 17988.6624 0.0000 0.0000 34796.9165 -155066.1415 301.7769 -189863.0579 -154971.5176 299.8845 -168.6847 -137.4524 562276.3108 4.9949 5.0619 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4865000 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: 4866000 64.8985 27.4127 -83.0063 27.4129 -61.359 36.1783 -83.0068 36.1786 106.477 GPRESSURE: 4866000 128.726 57.5382 -13.6748 115.917 -18.9441 -4.6571 -44.9765 32.9316 97.9294 PRESSAVG: 4866000 0.795444 23.6067 -3.93941 23.6066 -20.5 27.3691 -3.93944 27.3691 33.2717 GPRESSAVG: 4866000 0.685274 24.1054 -3.47841 23.7524 -20.1406 28.0367 -4.19747 27.0592 33.2873 TIMING: 4866000 CPU: 13327.1, 0.00272054/step Wall: 13327.1, 0.00272054/step, 0.101265 hours remaining, 211.187500 MB of memory in use. ENERGY: 4866000 601.1887 1833.5387 1740.5981 88.0785 -211596.6214 18155.0686 0.0000 0.0000 34393.5213 -154784.6274 298.2785 -189178.1487 -154692.8817 300.3216 36.6721 69.2372 561791.3519 4.5224 4.6107 PRESSURE: 4867000 -407.37 16.574 7.67383 16.5744 -35.9312 -32.9017 7.67533 -32.9003 -136.682 GPRESSURE: 4867000 -417.949 -58.9178 96.0099 40.934 24.715 0.5145 -16.433 -47.8314 -79.7762 PRESSAVG: 4867000 -4.25295 -7.63929 3.43381 -7.63928 9.74778 9.74603 3.43382 9.74599 3.29873 GPRESSAVG: 4867000 -4.12811 -7.8313 3.08671 -7.99232 9.56688 9.67073 3.43712 9.67477 3.34021 TIMING: 4867000 CPU: 13329.7, 0.00258763/step Wall: 13329.7, 0.00258763/step, 0.0955986 hours remaining, 211.187500 MB of memory in use. ENERGY: 4867000 621.6072 1826.1537 1733.5905 108.8222 -211823.5179 17925.3789 0.0000 0.0000 34585.6705 -155022.2950 299.9449 -189607.9655 -154930.7074 300.5100 -193.3276 -157.6700 562127.9435 2.9312 2.9263 PRESSURE: 4868000 26.7895 -65.6025 -16.0118 -65.6027 -22.7135 -13.752 -16.0113 -13.7525 187.91 GPRESSURE: 4868000 69.4055 -105.768 -25.308 24.2628 27.1578 -57.761 -30.8899 -72.8975 190.38 PRESSAVG: 4868000 -16.6008 21.3788 9.40018 21.3788 11.7319 -20.3941 9.40021 -20.3942 24.1348 GPRESSAVG: 4868000 -16.716 21.6788 9.55172 21.5736 11.8514 -20.6203 9.70617 -20.3289 24.2522 TIMING: 4868000 CPU: 13332.3, 0.00258505/step Wall: 13332.3, 0.00258505/step, 0.0947852 hours remaining, 211.187500 MB of memory in use. ENERGY: 4868000 578.5329 1761.5351 1734.4228 96.4376 -212221.4654 18458.2043 0.0000 0.0000 34443.8296 -155148.5031 298.7148 -189592.3328 -155063.6573 299.9392 63.9954 95.6477 562541.5926 6.4220 6.4625 LDB: ============= START OF LOAD BALANCING ============== 13336.3 LDB: ============== END OF LOAD BALANCING =============== 13336.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13336.3 LDB: ============= START OF LOAD BALANCING ============== 13336.6 LDB: Largest compute 5832 load 0.027970 is 23.5% of average load 0.119151 LDB: Average compute 0.001350 is 1.1% of average load 0.119151 LDB: TIME 13336.6 LOAD: AVG 0.119151 MAX 0.170572 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.207 MB LDB: TIME 13336.6 LOAD: AVG 0.119151 MAX 0.170572 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: TIME 13336.6 LOAD: AVG 0.119151 MAX 0.170572 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.277 MB LDB: ============== END OF LOAD BALANCING =============== 13336.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13336.6 PRESSURE: 4869000 -291.023 41.418 -41.2435 41.4184 -96.4828 -57.0478 -41.2441 -57.0483 14.1841 GPRESSURE: 4869000 -250.654 -12.6117 38.6031 1.83093 -56.9507 -39.8629 5.17426 -74.4455 18.2242 PRESSAVG: 4869000 17.0869 29.3546 -8.35623 29.3546 14.3631 -18.8305 -8.35629 -18.8305 -36.7576 GPRESSAVG: 4869000 17.0359 28.9604 -8.727 29.3845 14.2278 -18.7422 -7.79848 -18.9309 -36.8235 TIMING: 4869000 CPU: 13334.9, 0.00260577/step Wall: 13334.9, 0.00260577/step, 0.0948209 hours remaining, 208.378906 MB of memory in use. ENERGY: 4869000 601.8747 1703.0477 1745.4633 105.8680 -212313.7866 18059.7780 0.0000 0.0000 34391.8355 -155705.9194 298.2638 -190097.7549 -155615.3125 299.2556 -124.4407 -96.4603 561916.3375 -1.7692 -1.8532 PRESSURE: 4870000 61.9931 61.8499 15.6832 61.8504 36.7534 -124.658 15.6836 -124.657 62.2947 GPRESSURE: 4870000 82.3818 -34.6322 -39.6288 76.1626 40.5957 -147.032 91.648 -42.0422 130.299 PRESSAVG: 4870000 9.18487 38.2298 2.50859 38.2297 33.9134 -21.4045 2.5086 -21.4045 -22.1384 GPRESSAVG: 4870000 8.80204 38.2875 2.63835 38.6837 34.5083 -21.3421 2.26323 -21.6424 -22.1439 TIMING: 4870000 CPU: 13337.5, 0.00260159/step Wall: 13337.5, 0.00260159/step, 0.0939462 hours remaining, 208.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4870000 557.0750 1752.4724 1751.5580 102.7406 -212620.1501 18413.5689 0.0000 0.0000 34514.4565 -155528.2788 299.3273 -190042.7353 -155434.5154 298.4157 53.6804 84.4255 560745.9680 6.9866 7.0555 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 -317.928 -108.267 55.1508 -108.267 -309.575 -77.1996 55.1511 -77.2011 -274.436 GPRESSURE: 4871000 -265.747 -109.26 73.8782 -103.448 -245.595 -108.008 10.4748 -143.5 -289.782 PRESSAVG: 4871000 34.9811 21.5269 -6.48471 21.5269 -12.7101 -46.3492 -6.48471 -46.3491 -14.3939 GPRESSAVG: 4871000 35.0873 21.5724 -6.23056 21.1706 -12.7815 -46.5205 -6.89661 -46.2552 -14.1353 TIMING: 4871000 CPU: 13340.1, 0.00260947/step Wall: 13340.1, 0.00260947/step, 0.0935061 hours remaining, 208.378906 MB of memory in use. ENERGY: 4871000 618.5623 1829.5079 1743.1625 107.3416 -211909.9826 17854.0643 0.0000 0.0000 34670.5839 -155086.7601 300.6813 -189757.3439 -154988.3772 299.4940 -300.6463 -267.0415 563223.5937 2.6257 2.7235 PRESSURE: 4872000 40.2762 129.982 -20.021 129.983 -193.089 -22.2967 -20.0209 -22.296 81.0974 GPRESSURE: 4872000 110.707 110.422 4.70474 175.172 -207.172 41.3368 -11.2019 -37.863 127.278 PRESSAVG: 4872000 30.7928 -38.3401 17.9972 -38.3401 -3.65703 -6.40492 17.9972 -6.40488 -26.906 GPRESSAVG: 4872000 30.9492 -37.7078 18.2378 -38.1127 -3.39516 -6.19033 18.1464 -6.52514 -27.1867 TIMING: 4872000 CPU: 13342.7, 0.00258719/step Wall: 13342.7, 0.00258719/step, 0.0919888 hours remaining, 208.378906 MB of memory in use. ENERGY: 4872000 601.9970 1867.3010 1730.4969 91.7974 -212215.4664 18304.3524 0.0000 0.0000 34790.8942 -154828.6275 301.7247 -189619.5217 -154731.4449 300.5724 -23.9052 10.2708 562981.6238 0.0766 0.1225 LDB: ============= START OF LOAD BALANCING ============== 13346.7 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13346.7 LDB: =============== DONE WITH MIGRATION ================ 13346.7 LDB: ============= START OF LOAD BALANCING ============== 13347 LDB: Largest compute 5832 load 0.027819 is 23.3% of average load 0.119140 LDB: Average compute 0.001348 is 1.1% of average load 0.119140 LDB: TIME 13347 LOAD: AVG 0.11914 MAX 0.169645 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 13347 LOAD: AVG 0.11914 MAX 0.169645 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: TIME 13347 LOAD: AVG 0.11914 MAX 0.169645 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.891 MB LDB: ============== END OF LOAD BALANCING =============== 13347 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13347 PRESSURE: 4873000 -90.1594 23.5823 -42.3799 23.582 -239.866 58.0618 -42.3781 58.0619 29.9189 GPRESSURE: 4873000 -56.04 85.8798 28.4744 26.1102 -198.762 -1.73799 -120.913 18.4134 42.2894 PRESSAVG: 4873000 -34.6858 15.396 -0.178674 15.396 -19.7982 17.1354 -0.178667 17.1354 34.0837 GPRESSAVG: 4873000 -34.7883 14.9277 -0.439563 15.6215 -19.8647 16.7058 -0.228852 17.3651 34.1304 TIMING: 4873000 CPU: 13345.3, 0.00261409/step Wall: 13345.3, 0.0026141/step, 0.0922195 hours remaining, 207.867188 MB of memory in use. ENERGY: 4873000 622.5595 1762.5587 1728.9586 95.8556 -212197.4022 18144.8502 0.0000 0.0000 34599.6039 -155243.0157 300.0657 -189842.6196 -155147.6671 300.0899 -100.0353 -70.8374 562404.4975 -6.8001 -6.8409 PRESSURE: 4874000 71.3446 -148.759 95.0335 -148.759 6.73452 -179.217 95.0337 -179.219 -90.0466 GPRESSURE: 4874000 117.678 -69.5667 160.104 -167.723 88.7612 -224.233 57.1008 -102.53 -114.214 PRESSAVG: 4874000 -4.64231 10.3623 13.2858 10.3624 10.6241 10.1728 13.2858 10.1728 -1.56336 GPRESSAVG: 4874000 -4.47466 10.661 13.4991 10.2036 10.6107 9.87279 13.2025 9.48106 -1.53798 TIMING: 4874000 CPU: 13347.9, 0.00259944/step Wall: 13347.9, 0.00259944/step, 0.0909803 hours remaining, 207.867188 MB of memory in use. ENERGY: 4874000 609.7091 1796.4604 1723.7374 110.6368 -211980.3213 18135.1225 0.0000 0.0000 34569.7284 -155034.9266 299.8066 -189604.6550 -154938.3543 299.5751 -3.9892 30.7417 561568.8415 1.4728 1.5327 PRESSURE: 4875000 145.197 -93.5499 127.2 -93.5498 -278.523 -29.6967 127.201 -29.6965 -39.7396 GPRESSURE: 4875000 131.882 -121.928 48.3781 -111.9 -207.267 -21.9279 26.7895 -21.7678 -6.25378 PRESSAVG: 4875000 21.8156 -1.69176 13.7621 -1.69179 -33.3835 -13.0791 13.7621 -13.0791 -2.14478 GPRESSAVG: 4875000 21.765 -1.38277 13.5762 -2.00927 -33.4235 -12.9022 13.6802 -12.5535 -2.00332 TIMING: 4875000 CPU: 13350.5, 0.0026067/step Wall: 13350.5, 0.0026067/step, 0.0905104 hours remaining, 207.867188 MB of memory in use. ENERGY: 4875000 597.8277 1743.1644 1728.5167 82.0704 -212503.9888 18412.2181 0.0000 0.0000 34387.4016 -155552.7899 298.2254 -189940.1915 -155453.8385 299.3937 -57.6886 -27.2127 562404.9176 -4.5709 -4.5539 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 -24.0003 92.8171 93.0107 92.8175 -145.326 -109.56 93.0111 -109.559 99.2347 GPRESSURE: 4876000 -15.1689 183.79 128.68 19.7414 -83.3392 -155.627 225.351 -89.0435 121.956 PRESSAVG: 4876000 4.79745 42.9312 25.0673 42.9313 0.0613167 26.5665 25.0673 26.5665 -3.68845 GPRESSAVG: 4876000 4.87658 42.6148 24.7258 42.7886 0.199809 26.5847 25.2515 26.3206 -4.20953 TIMING: 4876000 CPU: 13353.2, 0.00265913/step Wall: 13353.2, 0.00265913/step, 0.0915921 hours remaining, 207.867188 MB of memory in use. ENERGY: 4876000 574.7319 1773.9491 1767.3327 95.4050 -212273.5718 18181.7755 0.0000 0.0000 34473.5352 -155406.8424 298.9724 -189880.3776 -155321.1492 299.4528 -23.3638 7.8160 563244.8075 0.3901 0.2890 LDB: ============= START OF LOAD BALANCING ============== 13357.2 LDB: ============== END OF LOAD BALANCING =============== 13357.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13357.2 LDB: ============= START OF LOAD BALANCING ============== 13357.5 LDB: Largest compute 5832 load 0.028135 is 23.6% of average load 0.119005 LDB: Average compute 0.001353 is 1.1% of average load 0.119005 LDB: TIME 13357.5 LOAD: AVG 0.119005 MAX 0.169877 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.43 MB LDB: TIME 13357.5 LOAD: AVG 0.119005 MAX 0.169877 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: TIME 13357.5 LOAD: AVG 0.119005 MAX 0.169877 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.633 MB LDB: ============== END OF LOAD BALANCING =============== 13357.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13357.5 PRESSURE: 4877000 11.0707 -80.3686 -22.3524 -80.3683 -35.9809 -84.9882 -22.3532 -84.9877 -97.7104 GPRESSURE: 4877000 57.8799 -61.2925 -37.9916 -83.1835 41.184 -80.0982 -82.71 -103.771 -101.492 PRESSAVG: 4877000 -23.3383 30.4663 -14.8324 30.4663 22.4308 18.4113 -14.8324 18.4114 -7.12084 GPRESSAVG: 4877000 -23.4839 30.1713 -14.5552 31.1395 22.5177 18.4612 -14.9128 18.2906 -7.16718 TIMING: 4877000 CPU: 13355.8, 0.00260216/step Wall: 13355.8, 0.00260216/step, 0.088907 hours remaining, 208.941406 MB of memory in use. ENERGY: 4877000 615.0741 1798.6647 1721.5404 103.3847 -212248.8537 18303.1838 0.0000 0.0000 34323.4050 -155383.6010 297.6704 -189707.0060 -155291.0182 299.2742 -40.8735 -0.8094 560793.7585 -2.6761 -2.7111 PRESSURE: 4878000 239.551 91.7756 -5.15584 91.7756 46.254 39.2528 -5.15531 39.2516 -400.076 GPRESSURE: 4878000 255.571 150.693 -8.67685 71.6683 46.9194 29.0111 -82.6558 133.805 -307.335 PRESSAVG: 4878000 10.1535 -9.8649 -1.07925 -9.86485 13.5146 -19.9606 -1.07924 -19.9606 -24.4155 GPRESSAVG: 4878000 10.1657 -9.70849 -1.08908 -9.93256 13.3582 -19.9549 -1.46538 -19.9223 -24.2601 TIMING: 4878000 CPU: 13358.4, 0.00259777/step Wall: 13358.4, 0.00259777/step, 0.0880357 hours remaining, 209.011719 MB of memory in use. ENERGY: 4878000 576.2142 1807.6568 1707.5971 103.0047 -212260.9846 18124.5549 0.0000 0.0000 34658.9403 -155283.0167 300.5803 -189941.9569 -155187.7173 298.9319 -38.0904 -1.6147 561224.2442 -0.2491 -0.2454 PRESSURE: 4879000 -282.459 125.973 76.4337 125.972 -275.159 26.1908 76.4342 26.1904 -148.225 GPRESSURE: 4879000 -270.769 36.3485 120.723 167.657 -280.693 53.6553 45.289 2.77811 -47.3585 PRESSAVG: 4879000 19.5737 1.55266 19.1781 1.55266 19.9956 -0.869401 19.1781 -0.869375 -40.5335 GPRESSAVG: 4879000 19.5712 1.62739 19.2311 1.38283 19.8532 -0.892249 19.2956 -1.3309 -40.429 TIMING: 4879000 CPU: 13361, 0.00259782/step Wall: 13361, 0.00259782/step, 0.0873157 hours remaining, 209.011719 MB of memory in use. ENERGY: 4879000 577.1755 1812.4611 1725.1409 99.5578 -211721.0546 17864.8316 0.0000 0.0000 34449.1267 -155192.7609 298.7607 -189641.8876 -155096.3309 299.4448 -235.2811 -199.6068 562668.1914 -0.3214 -0.3349 PRESSURE: 4880000 12.0077 -24.0644 -42.3933 -24.0638 -91.7359 -102.632 -42.3931 -102.632 -139.984 GPRESSURE: 4880000 85.4175 -90.8053 -90.0472 8.40126 -92.0113 -9.32746 16.5129 -162.702 -106.151 PRESSAVG: 4880000 1.0288 -2.35408 4.87723 -2.35407 -10.0852 4.13304 4.8773 4.13302 13.8846 GPRESSAVG: 4880000 1.02253 -2.60288 4.54738 -2.10186 -9.99017 4.20527 4.61637 4.13089 13.9583 TIMING: 4880000 CPU: 13363.6, 0.0025926/step Wall: 13363.6, 0.0025926/step, 0.0864201 hours remaining, 209.011719 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: 4880000 582.3584 1779.3665 1734.9863 94.9573 -212366.4439 18114.3632 0.0000 0.0000 34709.6968 -155350.7154 301.0205 -190060.4122 -155258.4122 299.4494 -73.2374 -37.5814 562967.8733 1.6094 1.6636 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4880000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4880000 WRITING COORDINATES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4880000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13367.6 LDB: ============== END OF LOAD BALANCING =============== 13367.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13367.6 LDB: ============= START OF LOAD BALANCING ============== 13367.9 LDB: Largest compute 5832 load 0.028669 is 24.1% of average load 0.119136 LDB: Average compute 0.001347 is 1.1% of average load 0.119136 LDB: TIME 13367.9 LOAD: AVG 0.119136 MAX 0.173973 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.754 MB LDB: TIME 13367.9 LOAD: AVG 0.119136 MAX 0.173973 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: TIME 13367.9 LOAD: AVG 0.119136 MAX 0.173973 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.828 MB LDB: ============== END OF LOAD BALANCING =============== 13367.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13367.9 PRESSURE: 4881000 -235.437 -103.409 35.539 -103.41 175.604 -0.959499 35.5394 -0.958912 71.3429 GPRESSURE: 4881000 -167.899 -69.824 80.3896 -144.506 213.714 15.2075 59.5484 11.9112 78.7323 PRESSAVG: 4881000 35.2505 -11.464 16.9379 -11.464 7.87117 -13.2979 16.9378 -13.2979 -31.8454 GPRESSAVG: 4881000 35.1145 -11.5249 16.9687 -10.9547 8.02739 -12.9503 17.3754 -13.2251 -32.0877 TIMING: 4881000 CPU: 13366.2, 0.00265215/step Wall: 13366.2, 0.00265215/step, 0.0876683 hours remaining, 210.429688 MB of memory in use. ENERGY: 4881000 599.7075 1755.6652 1716.3196 89.6897 -212331.9262 18433.5200 0.0000 0.0000 34436.3270 -155300.6972 298.6497 -189737.0242 -155215.8712 299.5797 3.8369 41.5156 561393.1116 3.7587 3.6847 PRESSURE: 4882000 -163.604 25.5553 -184.304 25.5547 -310.338 -58.7025 -184.303 -58.7021 -84.3334 GPRESSURE: 4882000 -157.008 66.9449 -111.58 92.7711 -264.078 -0.303083 -234.4 -111.208 -47.1958 PRESSAVG: 4882000 18.1215 9.97598 1.29728 9.97603 14.9988 23.0065 1.29731 23.0065 -30.0329 GPRESSAVG: 4882000 17.9574 9.94798 1.64348 10.286 15.2449 22.5123 1.26751 22.8442 -29.9387 TIMING: 4882000 CPU: 13368.8, 0.00259589/step Wall: 13368.8, 0.00259589/step, 0.0850874 hours remaining, 210.429688 MB of memory in use. ENERGY: 4882000 589.8349 1739.1351 1735.6758 105.5617 -212102.0044 17939.9954 0.0000 0.0000 34525.6198 -155466.1818 299.4241 -189991.8016 -155368.6570 299.3513 -186.0919 -156.0937 562800.2451 1.0292 1.0879 PRESSURE: 4883000 103.754 -96.4156 108.156 -96.4168 -5.92027 -136.487 108.155 -136.488 -126.342 GPRESSURE: 4883000 118.511 -130.902 137.659 -49.9601 10.1286 -125.135 117.311 -86.4157 -58.9649 PRESSAVG: 4883000 34.8383 -11.8934 3.63039 -11.8933 -38.4248 -5.04835 3.63042 -5.04828 26.6912 GPRESSAVG: 4883000 35.0663 -12.1419 3.61071 -12.2493 -38.395 -5.2296 3.81035 -5.08449 26.4426 TIMING: 4883000 CPU: 13371.4, 0.00260315/step Wall: 13371.4, 0.00260315/step, 0.0846022 hours remaining, 210.429688 MB of memory in use. ENERGY: 4883000 624.6991 1758.0027 1733.9528 115.7930 -212731.6291 18382.0000 0.0000 0.0000 34326.4523 -155790.7291 297.6968 -190117.1814 -155696.6945 298.4017 -9.5025 23.2250 561523.4704 7.7016 7.7046 PRESSURE: 4884000 278.494 87.9597 58.7383 87.9591 151.279 -43.9944 58.7384 -43.9946 276.886 GPRESSURE: 4884000 266.487 76.731 15.6691 37.3717 190.641 -60.3768 99.2538 -22.8423 345.499 PRESSAVG: 4884000 14.4402 5.04601 10.2954 5.04602 -40.8313 19.9092 10.2954 19.9091 31.2646 GPRESSAVG: 4884000 14.1796 5.11947 9.97892 5.20994 -40.6368 20.4204 10.2813 19.7085 31.2461 TIMING: 4884000 CPU: 13374, 0.00259862/step Wall: 13374, 0.00259862/step, 0.0837332 hours remaining, 210.429688 MB of memory in use. ENERGY: 4884000 606.9095 1769.9174 1730.3845 102.0783 -212402.9985 18539.6700 0.0000 0.0000 34519.1884 -155134.8504 299.3683 -189654.0388 -155043.6003 298.4844 235.5530 267.5423 561098.0311 1.6245 1.5963 LDB: ============= START OF LOAD BALANCING ============== 13378 LDB: ============== END OF LOAD BALANCING =============== 13378 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13378 LDB: ============= START OF LOAD BALANCING ============== 13378.3 LDB: Largest compute 5832 load 0.028252 is 23.7% of average load 0.118988 LDB: Average compute 0.001349 is 1.1% of average load 0.118988 LDB: TIME 13378.3 LOAD: AVG 0.118988 MAX 0.172598 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.516 MB LDB: TIME 13378.3 LOAD: AVG 0.118988 MAX 0.172598 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: TIME 13378.3 LOAD: AVG 0.118988 MAX 0.172598 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.59 MB LDB: ============== END OF LOAD BALANCING =============== 13378.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13378.3 PRESSURE: 4885000 -320.369 -296.934 -56.8641 -296.932 -229.08 69.9219 -56.8628 69.9219 -352.199 GPRESSURE: 4885000 -272.139 -237.232 -88.3331 -291.934 -206.535 -8.71288 11.8928 114.581 -321.395 PRESSAVG: 4885000 -21.1768 -18.1323 -4.17089 -18.1323 -1.78943 2.4974 -4.17088 2.4974 23.793 GPRESSAVG: 4885000 -21.0792 -17.8949 -3.92691 -18.0502 -1.69397 2.08883 -4.49028 2.60699 23.621 TIMING: 4885000 CPU: 13376.6, 0.00260583/step Wall: 13376.6, 0.00260583/step, 0.0832419 hours remaining, 211.324219 MB of memory in use. ENERGY: 4885000 643.2194 1790.4865 1707.8825 113.9167 -211916.4740 17903.2799 0.0000 0.0000 34402.4757 -155355.2133 298.3561 -189757.6889 -155259.7600 299.5089 -300.5495 -266.6896 563274.5086 0.2756 0.2826 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 103.79 64.1168 2.56079 64.1189 56.8164 16.9512 2.56087 16.9519 -32.55 GPRESSURE: 4886000 189.002 89.3829 -121.452 12.6987 -22.3042 6.48235 139.622 27.0507 60.0569 PRESSAVG: 4886000 -53.4087 -34.4201 9.82197 -34.4201 37.7723 -6.0392 9.82199 -6.03919 -1.25702 GPRESSAVG: 4886000 -53.124 -34.4818 10.0266 -34.8357 37.5084 -5.80582 9.49614 -5.89399 -1.09802 TIMING: 4886000 CPU: 13379.2, 0.00260691/step Wall: 13379.2, 0.00260691/step, 0.0825523 hours remaining, 211.519531 MB of memory in use. ENERGY: 4886000 564.1771 1827.8541 1741.4794 100.9868 -212429.6594 18386.1815 0.0000 0.0000 34757.2877 -155051.6927 301.4332 -189808.9805 -154950.1235 299.6773 42.6854 75.5850 563181.9155 -5.6311 -5.5712 PRESSURE: 4887000 -66.6656 -105.552 185.501 -105.552 -226.333 40.3261 185.501 40.3274 -20.18 GPRESSURE: 4887000 -35.5504 -68.443 144.761 -164.975 -189.563 32.7708 171.233 18.3702 26.4234 PRESSAVG: 4887000 28.4326 -30.7748 -11.4535 -30.7747 -2.84436 -11.8688 -11.4535 -11.8688 -4.5202 GPRESSAVG: 4887000 28.5332 -30.9551 -11.5772 -30.6568 -2.93086 -12.3174 -11.1783 -11.8103 -4.44096 TIMING: 4887000 CPU: 13381.8, 0.00259161/step Wall: 13381.8, 0.00259161/step, 0.0813479 hours remaining, 211.519531 MB of memory in use. ENERGY: 4887000 598.6964 1729.7377 1738.6595 105.9935 -211830.1173 18068.4255 0.0000 0.0000 34551.7624 -155036.8424 299.6508 -189588.6048 -154944.2346 300.3185 -104.3929 -66.2300 561500.4798 7.0227 7.0538 PRESSURE: 4888000 -154.965 -14.9063 -162.603 -14.9064 18.3203 -47.1522 -162.601 -47.1523 554.353 GPRESSURE: 4888000 -153.128 -30.4132 -154.702 80.8948 61.1086 47.9829 -148.236 -46.8772 626.463 PRESSAVG: 4888000 24.4722 6.47208 -6.91189 6.47206 -17.4091 -8.93281 -6.91188 -8.93285 7.69838 GPRESSAVG: 4888000 24.136 6.79245 -6.63232 6.55229 -17.1453 -8.1496 -7.18144 -8.98357 7.77421 TIMING: 4888000 CPU: 13384.4, 0.0026007/step Wall: 13384.4, 0.0026007/step, 0.0809106 hours remaining, 211.519531 MB of memory in use. ENERGY: 4888000 639.6677 1841.8816 1707.5930 89.1094 -212544.2305 18480.3952 0.0000 0.0000 34829.2637 -154956.3198 302.0574 -189785.5836 -154857.2857 301.2873 139.2361 178.1482 560172.1862 4.9205 4.9216 LDB: ============= START OF LOAD BALANCING ============== 13388.4 LDB: ============== END OF LOAD BALANCING =============== 13388.4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13388.4 LDB: ============= START OF LOAD BALANCING ============== 13388.7 LDB: Largest compute 5832 load 0.028706 is 24.1% of average load 0.119038 LDB: Average compute 0.001351 is 1.1% of average load 0.119038 LDB: TIME 13388.7 LOAD: AVG 0.119038 MAX 0.173613 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.254 MB LDB: TIME 13388.7 LOAD: AVG 0.119038 MAX 0.173613 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.254 MB LDB: TIME 13388.7 LOAD: AVG 0.119038 MAX 0.173613 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.254 MB LDB: ============== END OF LOAD BALANCING =============== 13388.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13388.7 PRESSURE: 4889000 97.157 -16.9844 40.2111 -16.9834 20.7111 132.351 40.2109 132.35 263.895 GPRESSURE: 4889000 102.091 26.7578 2.67096 -45.9691 62.7129 135.407 37.3285 92.0552 321.009 PRESSAVG: 4889000 13.6147 -0.445556 -26.8538 -0.445577 -19.8561 9.06592 -26.8538 9.0659 -3.20594 GPRESSAVG: 4889000 13.7458 -0.801572 -27.1199 -0.421035 -20.0373 8.95312 -26.9709 8.60029 -3.32058 TIMING: 4889000 CPU: 13387, 0.00261396/step Wall: 13387, 0.00261396/step, 0.080597 hours remaining, 208.238281 MB of memory in use. ENERGY: 4889000 591.3288 1766.3629 1755.4705 104.4571 -212039.5031 18418.4729 0.0000 0.0000 34469.5676 -154933.8433 298.9380 -189403.4109 -154846.0506 299.7832 127.2545 161.9376 561727.3544 -3.1491 -3.2040 PRESSURE: 4890000 -14.7881 -54.8156 90.8538 -54.8161 118.439 -81.3271 90.8531 -81.3283 -350.913 GPRESSURE: 4890000 -37.7286 -31.4101 132.905 -113.375 210.577 -96.3961 -60.9703 -35.3262 -311.398 PRESSAVG: 4890000 28.7579 -11.2059 -2.73845 -11.206 -5.26299 -1.03691 -2.73847 -1.03682 -36.2542 GPRESSAVG: 4890000 28.7317 -10.9739 -2.74955 -11.4838 -5.12508 -1.30279 -2.58234 -0.667521 -36.2211 TIMING: 4890000 CPU: 13389.6, 0.00258831/step Wall: 13389.6, 0.00258831/step, 0.0790872 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: 4890000 617.3404 1830.8045 1710.6360 98.0294 -212054.0980 18082.4098 0.0000 0.0000 34786.7599 -154928.1180 301.6888 -189714.8779 -154832.8348 299.7238 -82.4208 -46.1833 562830.0112 -4.2531 -4.2048 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4890000 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: 4891000 -166.908 -67.4936 -67.1462 -67.4958 14.4448 5.14922 -67.1452 5.14954 76.7767 GPRESSURE: 4891000 -105.166 -8.78112 -96.0405 -98.0385 31.1994 -33.8888 -81.1512 -46.6354 89.6105 PRESSAVG: 4891000 -4.51803 -15.4503 -19.9483 -15.4503 4.06521 -8.53107 -19.9483 -8.53103 2.12866 GPRESSAVG: 4891000 -4.57681 -15.7335 -20.504 -15.1218 4.08636 -8.86524 -19.2481 -8.27429 2.36712 TIMING: 4891000 CPU: 13392.3, 0.00265743/step Wall: 13392.3, 0.00265743/step, 0.0804611 hours remaining, 208.566406 MB of memory in use. ENERGY: 4891000 592.2282 1788.8947 1735.7444 100.2317 -212226.1725 18230.1925 0.0000 0.0000 34623.6805 -155155.2005 300.2745 -189778.8810 -155061.3978 300.2145 -25.2290 5.2146 561646.6920 0.5586 0.6256 PRESSURE: 4892000 -238.422 -112.054 153.269 -112.054 -361.971 85.3419 153.269 85.3424 -92.7227 GPRESSURE: 4892000 -205.889 -142.963 56.683 14.6566 -354.735 155.325 175.746 99.2005 -20.9037 PRESSAVG: 4892000 -12.32 -21.5053 3.84767 -21.5053 30.5165 30.6275 3.84767 30.6275 -5.77968 GPRESSAVG: 4892000 -12.2611 -21.4702 3.78653 -21.7659 30.3955 30.928 3.96769 30.4085 -5.72638 TIMING: 4892000 CPU: 13394.9, 0.00258925/step Wall: 13394.9, 0.00258925/step, 0.0776774 hours remaining, 208.566406 MB of memory in use. ENERGY: 4892000 589.1636 1800.4856 1744.3843 117.0787 -211814.0743 17874.3172 0.0000 0.0000 34405.0734 -155283.5716 298.3786 -189688.6450 -155192.4999 299.7754 -231.0385 -193.8425 562525.7069 4.1389 4.1360 LDB: ============= START OF LOAD BALANCING ============== 13398.9 LDB: ============== END OF LOAD BALANCING =============== 13398.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13398.9 LDB: ============= START OF LOAD BALANCING ============== 13399.1 LDB: Largest compute 5832 load 0.028031 is 23.5% of average load 0.119075 LDB: Average compute 0.001349 is 1.1% of average load 0.119075 LDB: TIME 13399.2 LOAD: AVG 0.119075 MAX 0.170179 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.551 MB LDB: TIME 13399.2 LOAD: AVG 0.119075 MAX 0.170179 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: TIME 13399.2 LOAD: AVG 0.119075 MAX 0.170179 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.754 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13399.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13399.2 PRESSURE: 4893000 -138.091 22.4119 -22.6216 22.4123 109.38 108.902 -22.6212 108.9 -193.375 GPRESSURE: 4893000 -96.9852 55.9506 18.1593 2.08935 138.016 83.9953 -103.189 166.91 -167.517 PRESSAVG: 4893000 -33.4143 1.74876 9.76167 1.74874 5.51172 5.28058 9.76167 5.28053 19.9336 GPRESSAVG: 4893000 -33.4923 2.11032 9.94358 1.77357 5.34503 4.93524 9.04814 5.04813 20.0412 TIMING: 4893000 CPU: 13397.5, 0.00259217/step Wall: 13397.5, 0.00259217/step, 0.077045 hours remaining, 211.011719 MB of memory in use. ENERGY: 4893000 566.8058 1759.7054 1743.3766 115.5076 -212035.6835 18143.0369 0.0000 0.0000 34475.3404 -155231.9108 298.9880 -189707.2512 -155141.8179 299.0792 -74.0287 -42.1621 563854.7381 -2.6563 -2.7020 PRESSURE: 4894000 -39.6754 53.0933 -55.9904 53.0939 -134.067 -8.13517 -55.991 -8.13477 -78.7976 GPRESSURE: 4894000 0.240583 142.262 12.886 40.2589 -61.7791 -26.6027 -147.245 -6.47949 -93.4624 PRESSAVG: 4894000 -1.00899 -3.40115 -8.06176 -3.40115 0.40577 37.8242 -8.06175 37.8241 -12.7381 GPRESSAVG: 4894000 -0.784666 -3.65417 -8.33863 -3.64146 0.0379936 38.0563 -7.79892 37.7029 -12.7196 TIMING: 4894000 CPU: 13400, 0.00258152/step Wall: 13400, 0.00258152/step, 0.0760115 hours remaining, 211.156250 MB of memory in use. ENERGY: 4894000 628.8743 1787.9932 1749.8761 103.7436 -212184.5859 18183.2521 0.0000 0.0000 34637.3618 -155093.4848 300.3932 -189730.8466 -155003.6583 299.2553 -84.1799 -51.6670 561755.3156 -4.4471 -4.4888 PRESSURE: 4895000 -21.3533 -118.022 -79.0613 -118.022 -51.1927 -2.79905 -79.0613 -2.79863 49.2392 GPRESSURE: 4895000 68.1811 -178.083 -75.3129 -53.0846 -69.8666 56.0554 -71.6385 -13.4238 67.0066 PRESSAVG: 4895000 -23.0795 -9.63882 -44.4568 -9.63877 25.9725 -13.2489 -44.4567 -13.2489 -1.04599 GPRESSAVG: 4895000 -23.1523 -9.29492 -44.2591 -9.58792 26.0261 -13.0216 -44.9213 -13.363 -1.1076 TIMING: 4895000 CPU: 13402.6, 0.00258869/step Wall: 13402.6, 0.00258869/step, 0.0755034 hours remaining, 211.156250 MB of memory in use. ENERGY: 4895000 621.9504 1798.5140 1728.2741 104.3323 -212154.5323 18364.9214 0.0000 0.0000 34681.2220 -154855.3182 300.7735 -189536.5402 -154764.2354 300.2100 -7.7689 21.7737 562675.5837 0.6157 0.5888 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4895000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4895000 WRITING COORDINATES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4895000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4896000 105.535 -64.9098 18.9798 -64.9102 -200.619 20.3351 18.9788 20.3341 28.7266 GPRESSURE: 4896000 113.336 2.90454 72.6318 -59.1861 -155.731 -4.65465 -27.4616 39.0846 69.4562 PRESSAVG: 4896000 -7.51958 10.396 -7.02442 10.396 9.96417 5.2598 -7.02441 5.25977 14.8365 GPRESSAVG: 4896000 -7.72269 10.7112 -7.29343 10.2179 9.98177 4.88902 -7.10052 5.6935 14.8506 TIMING: 4896000 CPU: 13405.2, 0.00262366/step Wall: 13405.2, 0.00262366/step, 0.0757947 hours remaining, 211.156250 MB of memory in use. ENERGY: 4896000 636.5093 1763.1979 1735.3095 95.0264 -212493.1355 18298.2030 0.0000 0.0000 34869.4335 -155095.4559 302.4058 -189964.8894 -154997.8406 300.2313 -22.1192 9.0204 563210.3331 5.7604 5.7032 LDB: ============= START OF LOAD BALANCING ============== 13409.3 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13409.3 LDB: =============== DONE WITH MIGRATION ================ 13409.3 LDB: ============= START OF LOAD BALANCING ============== 13409.5 LDB: Largest compute 5832 load 0.029059 is 24.4% of average load 0.119010 LDB: Average compute 0.001356 is 1.1% of average load 0.119010 LDB: TIME 13409.5 LOAD: AVG 0.11901 MAX 0.169016 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.246 MB LDB: TIME 13409.5 LOAD: AVG 0.11901 MAX 0.169016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: TIME 13409.5 LOAD: AVG 0.11901 MAX 0.169016 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13409.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13409.6 PRESSURE: 4897000 56.7635 -14.9877 36.854 -14.9886 65.4876 -14.4384 36.8528 -14.4408 318.23 GPRESSURE: 4897000 58.8876 19.786 46.1235 -36.7922 131.995 55.3018 45.6747 10.6568 343.486 PRESSAVG: 4897000 19.9765 -21.6657 -47.3032 -21.6657 -30.7143 -11.6359 -47.3032 -11.6359 13.4873 GPRESSAVG: 4897000 20.0563 -22.2535 -46.8193 -21.273 -30.8491 -11.6805 -47.3486 -11.4198 13.4179 TIMING: 4897000 CPU: 13407.9, 0.00260857/step Wall: 13407.9, 0.00260857/step, 0.074634 hours remaining, 208.570312 MB of memory in use. ENERGY: 4897000 619.7457 1774.1907 1727.4432 105.5203 -212510.5903 18540.7423 0.0000 0.0000 34328.3171 -155414.6309 297.7130 -189742.9480 -155330.7020 299.6587 146.8269 178.1230 561217.5817 0.9165 0.8750 PRESSURE: 4898000 -5.76261 40.9394 -66.8524 40.9387 -125.447 38.3885 -66.853 38.3867 -152.464 GPRESSURE: 4898000 17.6343 71.1367 -139.132 143.722 -90.5505 120.374 11.0705 -81.8403 -117.124 PRESSAVG: 4898000 -11.3306 10.5171 -31.8794 10.5171 -2.92993 -7.71178 -31.8795 -7.71173 6.08497 GPRESSAVG: 4898000 -11.3807 11.0646 -32.4874 10.185 -3.02081 -7.55334 -31.8322 -7.84116 6.05539 TIMING: 4898000 CPU: 13410.4, 0.00259599/step Wall: 13410.4, 0.00259599/step, 0.073553 hours remaining, 208.570312 MB of memory in use. ENERGY: 4898000 662.0594 1819.8602 1722.6831 106.5701 -212151.3250 18142.7326 0.0000 0.0000 34574.5319 -155122.8877 299.8483 -189697.4196 -155034.3423 299.5432 -94.5578 -63.3466 562256.3487 -2.7252 -2.7820 PRESSURE: 4899000 310.762 -103.083 -14.9158 -103.083 -205.758 60.6901 -14.9155 60.6929 -11.2814 GPRESSURE: 4899000 323.452 -194.603 -12.197 -55.6539 -138.739 45.6726 -77.9724 73.2856 -1.81024 PRESSAVG: 4899000 -5.32145 -1.94189 14.3477 -1.94191 -2.20202 -25.9361 14.3478 -25.9361 -8.27668 GPRESSAVG: 4899000 -5.28626 -2.31561 14.587 -1.58676 -2.2803 -25.5567 14.2121 -25.8753 -8.23529 TIMING: 4899000 CPU: 13413, 0.00258953/step Wall: 13413, 0.00258953/step, 0.0726507 hours remaining, 208.570312 MB of memory in use. ENERGY: 4899000 578.2049 1784.0007 1721.4538 96.2318 -212252.9553 18396.0469 0.0000 0.0000 34785.3849 -154891.6322 301.6769 -189677.0171 -154795.7437 300.0981 31.2408 60.9674 562861.4317 -5.2667 -5.2673 PRESSURE: 4900000 83.0889 220.845 -173.166 220.845 6.71367 -153.219 -173.166 -153.22 -28.2792 GPRESSURE: 4900000 115.459 246.72 -141.327 154.06 31.1591 -181.992 -189.745 -159.893 18.8604 PRESSAVG: 4900000 -28.0805 5.41464 11.2738 5.41456 -1.65383 -13.4774 11.2737 -13.4774 6.83962 GPRESSAVG: 4900000 -28.0394 5.48913 11.7391 4.98372 -1.68324 -13.1325 11.2651 -13.5368 6.60538 TIMING: 4900000 CPU: 13415.6, 0.00260558/step Wall: 13415.6, 0.00260558/step, 0.0723772 hours remaining, 208.570312 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: 4900000 588.7648 1891.6986 1742.7556 96.8146 -211916.2352 18154.6012 0.0000 0.0000 34524.1400 -154917.4604 299.4112 -189441.6004 -154833.4378 300.1185 20.5078 55.1595 562652.5611 -7.6316 -7.7058 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4900000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4900000 WRITING COORDINATES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4900000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 13419.7 LDB: ============== END OF LOAD BALANCING =============== 13419.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13419.7 LDB: ============= START OF LOAD BALANCING ============== 13420 LDB: Largest compute 5832 load 0.028151 is 23.7% of average load 0.119021 LDB: Average compute 0.001352 is 1.1% of average load 0.119021 LDB: TIME 13420 LOAD: AVG 0.119021 MAX 0.16941 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.402 MB LDB: TIME 13420 LOAD: AVG 0.119021 MAX 0.16941 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.402 MB LDB: TIME 13420 LOAD: AVG 0.119021 MAX 0.16941 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13420 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13420 PRESSURE: 4901000 45.1739 84.9133 -67.1932 84.9123 61.6779 65.623 -67.1941 65.6208 -261.624 GPRESSURE: 4901000 63.9514 140.294 -36.0392 -9.41734 114.737 39.0167 -122.715 54.2833 -234.312 PRESSAVG: 4901000 -8.59853 26.4841 -5.86013 26.4841 2.68226 -0.337691 -5.86012 -0.337748 8.82253 GPRESSAVG: 4901000 -8.83509 26.2429 -6.17116 26.5 2.66449 -1.01105 -5.83474 0.133033 9.01762 TIMING: 4901000 CPU: 13418.3, 0.00262467/step Wall: 13418.3, 0.00262467/step, 0.0721784 hours remaining, 208.636719 MB of memory in use. ENERGY: 4901000 624.0137 1790.0235 1717.4063 97.1624 -212026.2630 18195.8959 0.0000 0.0000 34446.0735 -155155.6875 298.7342 -189601.7610 -155064.0734 299.9501 -51.5908 -18.5411 563238.7373 0.9688 0.9490 PRESSURE: 4902000 -121.817 27.2207 -18.7533 27.2209 -252.972 -166.677 -18.7538 -166.677 -100.354 GPRESSURE: 4902000 -66.6101 65.2965 105.067 23.4372 -209.512 -197.247 2.58898 -97.015 -115.912 PRESSAVG: 4902000 -40.6313 -22.3467 -22.0332 -22.3467 47.6095 0.0518026 -22.0332 0.0518587 -1.99694 GPRESSAVG: 4902000 -40.5196 -22.236 -21.7632 -22.3507 47.6006 0.36314 -22.1059 -0.214303 -1.98686 TIMING: 4902000 CPU: 13420.8, 0.00258029/step Wall: 13420.8, 0.00258029/step, 0.0702412 hours remaining, 208.839844 MB of memory in use. ENERGY: 4902000 589.4838 1801.0873 1704.1300 97.8325 -211647.3341 17954.1263 0.0000 0.0000 34527.3189 -154973.3552 299.4388 -189500.6742 -154887.1340 300.2534 -158.3810 -130.6780 562716.7502 1.6604 1.6981 PRESSURE: 4903000 -264.675 82.4769 51.8792 82.476 -20.8866 -29.4486 51.8794 -29.45 145.148 GPRESSURE: 4903000 -231.312 109.487 112.314 28.3409 -6.64023 -63.7265 81.8582 44.3038 176.747 PRESSAVG: 4903000 -8.0086 2.26042 -11.3615 2.2604 -8.65385 14.3908 -11.3615 14.3908 30.9893 GPRESSAVG: 4903000 -8.12277 2.36986 -11.8091 2.13245 -8.69232 14.073 -11.5599 14.3531 31.1824 TIMING: 4903000 CPU: 13423.4, 0.00259167/step Wall: 13423.4, 0.00259167/step, 0.0698311 hours remaining, 208.839844 MB of memory in use. ENERGY: 4903000 589.6601 1832.8963 1725.9918 102.6809 -212209.1792 18306.1368 0.0000 0.0000 34629.4711 -155022.3423 300.3247 -189651.8134 -154932.9960 300.0164 -46.8048 -20.4016 564347.4946 4.7756 4.7891 PRESSURE: 4904000 -250.077 27.2063 -47.595 27.2054 129.288 47.1263 -47.5947 47.1261 -34.8104 GPRESSURE: 4904000 -190.794 60.1562 -49.4185 79.3572 120.511 59.5301 -61.3045 49.5506 7.95013 PRESSAVG: 4904000 -41.7949 8.59347 14.9365 8.59346 24.9781 13.4459 14.9365 13.4459 24.8666 GPRESSAVG: 4904000 -41.8574 8.655 14.8376 8.67506 24.957 13.5694 15.0321 13.4799 24.6736 TIMING: 4904000 CPU: 13426, 0.00259801/step Wall: 13426, 0.00259801/step, 0.0692803 hours remaining, 208.839844 MB of memory in use. ENERGY: 4904000 617.3045 1827.7475 1747.0700 111.2690 -212304.5019 18375.9981 0.0000 0.0000 34466.4177 -155158.6953 298.9106 -189625.1129 -155058.6209 299.5488 -51.8665 -20.7778 563409.2651 2.6833 2.5911 LDB: ============= START OF LOAD BALANCING ============== 13430.1 LDB: ============== END OF LOAD BALANCING =============== 13430.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13430.1 LDB: ============= START OF LOAD BALANCING ============== 13430.3 LDB: Largest compute 5832 load 0.028734 is 24.1% of average load 0.119054 LDB: Average compute 0.001359 is 1.1% of average load 0.119054 LDB: TIME 13430.3 LOAD: AVG 0.119054 MAX 0.168427 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.688 MB LDB: TIME 13430.3 LOAD: AVG 0.119054 MAX 0.168427 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: TIME 13430.3 LOAD: AVG 0.119054 MAX 0.168427 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.707 MB LDB: ============== END OF LOAD BALANCING =============== 13430.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13430.3 PRESSURE: 4905000 -123.554 -194.244 48.8008 -194.244 60.0821 -68.4799 48.8009 -68.4798 -192.603 GPRESSURE: 4905000 -92.8956 -144.972 73.0566 -234.388 101.968 -99.3566 55.4212 -48.2267 -162.541 PRESSAVG: 4905000 -3.06927 10.1001 9.20684 10.1001 22.154 47.4468 9.20686 47.4468 -8.91632 GPRESSAVG: 4905000 -3.25653 9.81268 9.36213 9.90432 22.336 48.2761 9.37817 46.9302 -8.87107 TIMING: 4905000 CPU: 13428.6, 0.00260198/step Wall: 13428.6, 0.00260198/step, 0.0686633 hours remaining, 208.378906 MB of memory in use. ENERGY: 4905000 625.0123 1744.8361 1721.5589 120.9383 -212319.4772 18277.6806 0.0000 0.0000 34500.8656 -155328.5855 299.2094 -189829.4511 -155241.2943 299.6770 -85.3585 -51.1560 563305.3880 3.3895 3.4028 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 85.9205 -155.651 0.26825 -155.649 -87.0961 22.5095 0.268074 22.5097 89.5007 GPRESSURE: 4906000 110.258 -180.138 -15.5162 -121.699 -15.8313 73.726 -9.06547 39.7025 88.386 PRESSAVG: 4906000 -20.121 -15.1686 -3.70958 -15.1686 7.1117 -3.24063 -3.70963 -3.24069 14.5242 GPRESSAVG: 4906000 -20.1317 -14.8658 -3.86898 -15.2536 7.13652 -3.87777 -4.04192 -3.12076 14.3298 TIMING: 4906000 CPU: 13431.3, 0.00267544/step Wall: 13431.3, 0.00267544/step, 0.0698586 hours remaining, 208.503906 MB of memory in use. ENERGY: 4906000 603.1392 1822.1339 1752.8423 114.3410 -211855.4735 18128.0732 0.0000 0.0000 34619.4009 -154815.5430 300.2374 -189434.9439 -154726.1542 299.7220 29.4417 60.9375 563217.8036 0.5050 0.4449 PRESSURE: 4907000 32.573 -127.791 -139.907 -127.792 -10.6781 -16.2369 -139.906 -16.2376 123.262 GPRESSURE: 4907000 94.1295 -144.828 -108.717 -80.5935 23.7903 33.5482 -39.7938 -2.61984 127.628 PRESSAVG: 4907000 -9.69567 -23.0314 2.6669 -23.0315 -11.8665 28.0925 2.66691 28.0925 26.3883 GPRESSAVG: 4907000 -10.0397 -22.9238 2.91191 -23.0408 -11.828 28.239 2.8622 28.499 26.6734 TIMING: 4907000 CPU: 13433.9, 0.00258764/step Wall: 13433.9, 0.00258764/step, 0.0668474 hours remaining, 208.503906 MB of memory in use. ENERGY: 4907000 615.3404 1803.1216 1734.8748 106.5706 -212180.7478 18428.0420 0.0000 0.0000 34533.6452 -154959.1532 299.4937 -189492.7984 -154864.5157 300.4465 48.3856 81.8492 562630.6843 1.6087 1.6019 PRESSURE: 4908000 -38.9594 56.9739 -44.9047 56.9741 274.099 -48.3392 -44.905 -48.3396 75.1959 GPRESSURE: 4908000 -14.416 -62.2676 33.5032 21.0569 295.267 -63.0952 -92.0428 3.63612 122.96 PRESSAVG: 4908000 12.2265 -34.9886 -8.09193 -34.9886 -28.381 33.9823 -8.09193 33.9823 4.00093 GPRESSAVG: 4908000 12.5489 -35.0957 -7.89366 -34.8727 -28.5831 34.0865 -7.99237 33.6355 4.04045 TIMING: 4908000 CPU: 13436.5, 0.00258158/step Wall: 13436.5, 0.00258158/step, 0.0659736 hours remaining, 208.503906 MB of memory in use. ENERGY: 4908000 594.2707 1859.4128 1745.6296 110.5139 -212675.6740 18473.0860 0.0000 0.0000 34524.7394 -155368.0215 299.4164 -189892.7609 -155274.0583 300.2677 103.4451 134.6036 560739.9769 -4.0512 -3.9979 LDB: ============= START OF LOAD BALANCING ============== 13440.5 LDB: ============== END OF LOAD BALANCING =============== 13440.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13440.5 LDB: ============= START OF LOAD BALANCING ============== 13440.8 LDB: Largest compute 5832 load 0.027841 is 23.4% of average load 0.119139 LDB: Average compute 0.001362 is 1.1% of average load 0.119139 LDB: TIME 13440.8 LOAD: AVG 0.119139 MAX 0.168785 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 13440.8 LOAD: AVG 0.119139 MAX 0.168785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.219 MB LDB: TIME 13440.8 LOAD: AVG 0.119139 MAX 0.168785 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.219 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13440.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13440.8 PRESSURE: 4909000 -79.2636 8.75663 66.2263 8.75651 188.407 -3.86026 66.2257 -3.8602 136.218 GPRESSURE: 4909000 -4.02761 -25.5836 10.941 69.8177 229.492 -57.1912 156.882 11.4286 126.837 PRESSAVG: 4909000 -36.6516 13.7953 -6.40073 13.7954 19.9593 0.775838 -6.40071 0.775872 11.2653 GPRESSAVG: 4909000 -36.4709 13.5632 -7.00209 14.0069 20.0734 0.796882 -6.02392 0.678826 10.8505 TIMING: 4909000 CPU: 13439.1, 0.00259043/step Wall: 13439.1, 0.00259043/step, 0.0654804 hours remaining, 207.867188 MB of memory in use. ENERGY: 4909000 620.9653 1725.7198 1731.9574 96.5149 -212262.7307 18389.8649 0.0000 0.0000 34526.3876 -155171.3208 299.4307 -189697.7084 -155078.3884 299.2141 81.7870 117.4340 560843.6005 -1.8090 -1.8490 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4910000 WRITING COORDINATES TO RESTART FILE AT STEP 4910000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4910000 102.763 -80.6153 85.8317 -80.6156 -322.409 22.1528 85.8308 22.1532 -197.136 GPRESSURE: 4910000 125.658 6.79312 39.0647 -68.9421 -294.392 -79.3147 49.8225 137.62 -147.134 PRESSAVG: 4910000 11.349 -15.3444 -39.1957 -15.3444 -22.2389 -2.29092 -39.1957 -2.29089 34.2861 GPRESSAVG: 4910000 10.8884 -15.253 -39.0026 -15.1506 -22.129 -2.55581 -39.5109 -2.12008 34.6045 TIMING: 4910000 CPU: 13441.7, 0.00259639/step Wall: 13441.7, 0.00259639/step, 0.0649097 hours remaining, 207.867188 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: 4910000 607.3513 1778.3009 1713.1911 92.2442 -212323.3568 18185.5356 0.0000 0.0000 34675.1129 -155271.6207 300.7206 -189946.7336 -155174.3816 299.2412 -138.9275 -105.2896 562584.7120 7.7987 7.7880 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4910000 WRITING VELOCITIES TO RESTART FILE AT STEP 4910000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4911000 -112.739 113.443 -12.8725 113.443 -229.559 -76.0251 -12.8716 -76.0246 -26.1423 GPRESSURE: 4911000 -77.9083 77.0012 -60.3276 157.934 -154.027 -157.557 32.7876 -83.0725 -27.6416 PRESSAVG: 4911000 7.0833 1.81115 -17.9912 1.81116 25.7739 -36.8355 -17.9912 -36.8355 -9.07385 GPRESSAVG: 4911000 7.4296 1.75283 -18.2145 1.78737 25.6512 -36.7951 -17.6884 -36.4152 -9.13299 TIMING: 4911000 CPU: 13444.3, 0.00260464/step Wall: 13444.3, 0.00260464/step, 0.0643925 hours remaining, 207.867188 MB of memory in use. ENERGY: 4911000 603.1298 1791.8577 1709.1137 94.8513 -212175.6431 18146.1311 0.0000 0.0000 34536.0817 -155294.4778 299.5148 -189830.5595 -155196.5410 299.6039 -122.8135 -86.5257 562630.8225 7.9278 7.9826 PRESSURE: 4912000 61.0281 -61.7238 14.1086 -61.7239 11.5182 181.241 14.1084 181.241 -18.8858 GPRESSURE: 4912000 61.3995 -17.0348 -12.4179 -66.4463 53.5962 166.97 -50.4402 83.223 26.8859 PRESSAVG: 4912000 31.3921 15.5761 -17.2264 15.5762 -13.0241 39.3822 -17.2264 39.3822 -18.4861 GPRESSAVG: 4912000 31.1049 15.7493 -16.9106 15.434 -12.7564 39.3733 -17.6597 39.112 -18.386 TIMING: 4912000 CPU: 13446.9, 0.00259058/step Wall: 13446.9, 0.00259058/step, 0.0633252 hours remaining, 207.867188 MB of memory in use. ENERGY: 4912000 602.8299 1798.9099 1708.5738 88.1497 -212235.5562 18193.7206 0.0000 0.0000 34489.7265 -155353.6458 299.1128 -189843.3722 -155262.5573 298.8828 17.8868 47.2939 561395.6432 -0.0394 -0.0125 LDB: ============= START OF LOAD BALANCING ============== 13450.9 LDB: ============== END OF LOAD BALANCING =============== 13450.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13450.9 LDB: ============= START OF LOAD BALANCING ============== 13451.2 LDB: Largest compute 5832 load 0.028069 is 23.6% of average load 0.119126 LDB: Average compute 0.001355 is 1.1% of average load 0.119126 LDB: TIME 13451.2 LOAD: AVG 0.119126 MAX 0.167836 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.465 MB LDB: TIME 13451.2 LOAD: AVG 0.119126 MAX 0.167836 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.465 MB LDB: TIME 13451.2 LOAD: AVG 0.119126 MAX 0.167836 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13451.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13451.2 PRESSURE: 4913000 42.0593 105.931 -1.04621 105.93 -538.438 -48.6731 -1.04713 -48.6746 -130.462 GPRESSURE: 4913000 18.9551 161.044 13.1978 46.5202 -465.915 -47.5663 -35.6319 -39.7237 -69.3791 PRESSAVG: 4913000 -17.1155 31.1105 -10.3906 31.1106 -7.65202 -4.49599 -10.3906 -4.49597 12.2494 GPRESSAVG: 4913000 -16.9928 31.2528 -10.8183 30.7429 -7.73181 -4.57665 -9.96592 -4.6372 12.2979 TIMING: 4913000 CPU: 13449.5, 0.00261207/step Wall: 13449.5, 0.00261207/step, 0.0631251 hours remaining, 210.171875 MB of memory in use. ENERGY: 4913000 592.5941 1758.7201 1720.8723 108.7834 -212066.4909 17923.0244 0.0000 0.0000 34725.6260 -155236.8707 301.1586 -189962.4966 -155142.3739 299.6014 -208.9470 -172.1130 562899.2404 -4.1727 -4.1422 PRESSURE: 4914000 -161.999 -2.5044 53.0443 -2.50507 -154.708 30.738 53.0436 30.7389 89.3847 GPRESSURE: 4914000 -125.67 -130.358 58.2695 78.9634 -123.496 13.759 30.9505 52.3226 117.867 PRESSAVG: 4914000 -3.40464 -23.4936 26.0698 -23.4936 -15.5074 6.41923 26.0698 6.41924 24.9203 GPRESSAVG: 4914000 -3.28621 -23.8992 25.9651 -23.1053 -15.453 6.90748 25.7594 6.39217 24.7696 TIMING: 4914000 CPU: 13452.1, 0.00258766/step Wall: 13452.1, 0.00258766/step, 0.0618164 hours remaining, 210.375000 MB of memory in use. ENERGY: 4914000 580.5360 1843.6602 1727.3496 92.4877 -212035.8337 18122.0666 0.0000 0.0000 34546.1498 -155123.5838 299.6021 -189669.7336 -155032.4180 299.8629 -75.7742 -43.7660 563275.5083 2.0027 2.0101 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: 4915000 -298.588 100.181 148.945 100.181 -407.09 -107.335 148.944 -107.336 -223.263 GPRESSURE: 4915000 -298.293 136.415 79.6734 12.0523 -318.767 -35.4138 175.275 -97.037 -212.974 PRESSAVG: 4915000 8.58923 39.1728 11.6249 39.1728 28.1336 13.2856 11.6249 13.2856 -18.5868 GPRESSAVG: 4915000 8.39226 39.4494 11.9027 38.63 28.1741 13.099 11.2154 13.3085 -18.2501 TIMING: 4915000 CPU: 13454.7, 0.00260699/step Wall: 13454.7, 0.00260699/step, 0.0615538 hours remaining, 210.375000 MB of memory in use. ENERGY: 4915000 597.2948 1801.2539 1776.0280 96.4558 -211677.0097 17724.0180 0.0000 0.0000 34545.6840 -155136.2752 299.5981 -189681.9592 -155049.2106 299.5098 -309.6469 -276.6779 561985.3106 6.0453 6.1054 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4915000 PRESSURE: 4916000 -339.302 -188.79 -57.867 -188.791 -39.3955 74.2742 -57.8664 74.274 -155.507 GPRESSURE: 4916000 -355.007 -152.101 -135.959 -203.93 44.731 111.313 -33.8416 149.922 -124.214 PRESSAVG: 4916000 -8.59704 26.8481 -3.88995 26.8481 -2.63287 -6.44272 -3.88991 -6.44276 20.571 GPRESSAVG: 4916000 -8.45913 27.1126 -4.02076 27.3853 -2.63855 -6.72735 -3.33475 -6.29339 20.1865 TIMING: 4916000 CPU: 13457.3, 0.00259381/step Wall: 13457.3, 0.00259381/step, 0.0605221 hours remaining, 210.375000 MB of memory in use. ENERGY: 4916000 608.2197 1771.6763 1732.1212 108.1368 -211448.6012 17897.4352 0.0000 0.0000 34511.9354 -154819.0766 299.3054 -189331.0120 -154728.6491 300.2519 -178.0682 -144.8299 563052.6909 3.1137 3.0296 LDB: ============= START OF LOAD BALANCING ============== 13461.3 LDB: ============== END OF LOAD BALANCING =============== 13461.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13461.3 LDB: ============= START OF LOAD BALANCING ============== 13461.6 LDB: Largest compute 5832 load 0.028291 is 23.8% of average load 0.119099 LDB: Average compute 0.001352 is 1.1% of average load 0.119099 LDB: TIME 13461.6 LOAD: AVG 0.119099 MAX 0.171888 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 211.008 MB LDB: TIME 13461.6 LOAD: AVG 0.119099 MAX 0.171888 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.008 MB LDB: TIME 13461.6 LOAD: AVG 0.119099 MAX 0.171888 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 211.008 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13461.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13461.6 PRESSURE: 4917000 -73.0496 -27.2443 4.90506 -27.2451 -4.49101 -92.1263 4.9057 -92.1254 -54.6475 GPRESSURE: 4917000 -56.1192 22.5683 -73.3557 -124.247 53.2335 -107.339 -11.0735 -166.454 -34.6787 PRESSAVG: 4917000 23.7744 1.40941 18.1486 1.40943 -4.2401 25.7415 18.1486 25.7414 -15.9411 GPRESSAVG: 4917000 23.667 1.31696 18.3269 1.08097 -4.18179 25.8748 17.9141 25.8849 -15.9276 TIMING: 4917000 CPU: 13459.9, 0.00262485/step Wall: 13459.9, 0.00262485/step, 0.0605174 hours remaining, 208.378906 MB of memory in use. ENERGY: 4917000 612.8996 1775.8867 1732.0873 98.7373 -211964.8255 18195.7991 0.0000 0.0000 34709.0375 -154840.3780 301.0148 -189549.4155 -154739.9581 301.1312 -44.0627 -12.5215 563314.5094 1.1978 1.1859 PRESSURE: 4918000 -155.757 -31.9236 -85.3183 -31.9234 -283.039 141.749 -85.318 141.748 44.0417 GPRESSURE: 4918000 -134.598 -83.9411 -169.7 35.8447 -207.459 131.337 -135.487 161.032 55.4869 PRESSAVG: 4918000 15.9353 -18.3224 -0.790545 -18.3224 -13.4259 17.3063 -0.790568 17.3062 21.1606 GPRESSAVG: 4918000 15.7026 -18.6708 -1.17784 -18.049 -13.3088 17.33 -0.720705 16.7329 21.4515 TIMING: 4918000 CPU: 13462.5, 0.0025938/step Wall: 13462.5, 0.0025938/step, 0.0590811 hours remaining, 208.378906 MB of memory in use. ENERGY: 4918000 600.7781 1832.5403 1711.8568 110.7007 -211924.8389 18044.0442 0.0000 0.0000 34503.0188 -155121.9001 299.2281 -189624.9189 -155028.4822 300.3219 -131.5848 -95.5235 562927.9278 7.8900 7.9484 PRESSURE: 4919000 -169.721 -67.117 -193.126 -67.1176 -184.82 -182.723 -193.125 -182.723 -91.7514 GPRESSURE: 4919000 -78.5463 -32.4987 -158.789 30.7645 -181.758 -242.553 -218.081 -147.395 -78.5024 PRESSAVG: 4919000 -15.3245 22.9317 5.70546 22.9317 25.6775 -16.5106 5.70545 -16.5106 -0.954565 GPRESSAVG: 4919000 -15.1697 23.2626 5.69939 22.8765 25.7079 -16.7293 5.82956 -15.7697 -0.946809 TIMING: 4919000 CPU: 13465.1, 0.00259434/step Wall: 13465.1, 0.00259434/step, 0.0583726 hours remaining, 208.378906 MB of memory in use. ENERGY: 4919000 567.7745 1785.3738 1720.4100 99.7898 -211976.2614 17827.9606 0.0000 0.0000 34499.4287 -155475.5241 299.1969 -189974.9528 -155379.4084 299.6785 -148.7643 -112.9357 562931.9517 3.1328 3.1971 PRESSURE: 4920000 -70.5129 50.918 -21.9458 50.9179 335.945 0.975197 -21.9449 0.974641 -46.2451 GPRESSURE: 4920000 -2.44668 60.9325 -9.76161 7.37934 279.696 54.7336 -30.7072 -59.9012 20.7248 PRESSAVG: 4920000 -9.97841 3.94409 -14.527 3.94408 24.2722 -11.4664 -14.527 -11.4664 -16.8835 GPRESSAVG: 4920000 -9.74952 3.89075 -14.4648 3.78344 23.9325 -11.0695 -14.4351 -11.377 -16.7318 TIMING: 4920000 CPU: 13467.7, 0.00259326/step Wall: 13467.7, 0.00259326/step, 0.0576281 hours remaining, 208.378906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4920000 583.4626 1772.2419 1753.9413 104.5059 -212250.0057 18372.7516 0.0000 0.0000 34395.2719 -155267.8305 298.2936 -189663.1024 -155171.1823 299.0924 73.0623 99.3248 562205.1211 -0.8633 -0.8496 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 ============== 13471.8 LDB: ============== END OF LOAD BALANCING =============== 13471.8 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13471.8 LDB: ============= START OF LOAD BALANCING ============== 13472 LDB: Largest compute 5832 load 0.026802 is 22.5% of average load 0.118995 LDB: Average compute 0.001353 is 1.1% of average load 0.118995 LDB: TIME 13472 LOAD: AVG 0.118995 MAX 0.169176 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.148 MB LDB: TIME 13472 LOAD: AVG 0.118995 MAX 0.169176 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: TIME 13472 LOAD: AVG 0.118995 MAX 0.169176 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13472 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13472 PRESSURE: 4921000 64.6767 -25.2354 129.273 -25.2347 281.457 34.5456 129.273 34.5464 -82.5659 GPRESSURE: 4921000 50.5415 8.72514 64.2763 -41.2065 345.371 -45.7664 170.62 46.1965 -29.5512 PRESSAVG: 4921000 2.15635 18.8721 4.65123 18.8721 15.0338 -9.2196 4.65125 -9.21966 2.38615 GPRESSAVG: 4921000 2.20468 18.7316 4.59158 18.6643 15.1902 -8.92361 4.47686 -9.50482 1.99573 TIMING: 4921000 CPU: 13470.3, 0.0026731/step Wall: 13470.3, 0.0026731/step, 0.0586596 hours remaining, 208.378906 MB of memory in use. ENERGY: 4921000 593.8025 1772.9983 1708.8894 99.2847 -212846.3158 18523.7701 0.0000 0.0000 34416.2565 -155731.3142 298.4756 -190147.5708 -155638.4888 298.6859 87.8560 122.1206 561598.4971 6.5254 6.4635 PRESSURE: 4922000 -136.978 -9.27037 13.6606 -9.27096 -130.707 7.43897 13.6601 7.43841 120.766 GPRESSURE: 4922000 -94.4343 -70.499 -9.33289 20.1193 -75.7743 -62.4848 28.7729 7.68028 115.708 PRESSAVG: 4922000 -6.19521 -6.94853 0.110439 -6.94853 4.8265 -25.9986 0.110424 -25.9986 -9.30514 GPRESSAVG: 4922000 -6.06992 -7.13723 0.04238 -6.64993 4.51756 -26.3994 0.526644 -25.2824 -9.06118 TIMING: 4922000 CPU: 13472.9, 0.00259192/step Wall: 13472.9, 0.00259192/step, 0.0561583 hours remaining, 208.378906 MB of memory in use. ENERGY: 4922000 630.6950 1756.0388 1756.9532 108.5668 -212629.1629 18430.8120 0.0000 0.0000 34258.6649 -155687.4322 297.1089 -189946.0971 -155596.6454 298.4562 -48.9729 -18.1670 562535.2517 -3.5579 -3.5378 PRESSURE: 4923000 -42.1407 -46.5382 56.0518 -46.5368 -59.7918 124.341 56.052 124.341 -22.6236 GPRESSURE: 4923000 -39.9158 -53.3676 31.233 43.8163 9.40505 36.9443 128.477 154.382 3.03553 PRESSAVG: 4923000 -0.695316 -1.42437 5.02009 -1.42439 8.08483 -3.22261 5.02009 -3.22257 -4.28577 GPRESSAVG: 4923000 -0.988147 -1.13845 5.13425 -1.09209 8.46343 -3.33631 4.96246 -3.47834 -4.38424 TIMING: 4923000 CPU: 13475.5, 0.00259233/step Wall: 13475.5, 0.00259233/step, 0.0554471 hours remaining, 208.378906 MB of memory in use. ENERGY: 4923000 602.0950 1794.5882 1729.3368 92.1307 -212250.4006 18107.3925 0.0000 0.0000 34391.5003 -155533.3572 298.2609 -189924.8575 -155436.4469 298.6722 -41.5187 -9.1584 560539.9369 1.0346 1.0303 PRESSURE: 4924000 116.705 33.6419 -69.1314 33.6419 70.2765 17.1436 -69.1317 17.1439 -13.4538 GPRESSURE: 4924000 139.448 78.3409 -81.2939 25.6527 80.4847 -47.3131 -113.47 58.7829 46.0418 PRESSAVG: 4924000 9.48782 -5.58198 -16.1215 -5.58195 -13.355 -13.8129 -16.1215 -13.8129 13.9503 GPRESSAVG: 4924000 9.50867 -5.73103 -15.9571 -6.2308 -13.6828 -14.0405 -16.2612 -13.6941 14.2283 TIMING: 4924000 CPU: 13478.1, 0.00259879/step Wall: 13478.1, 0.00259879/step, 0.0548634 hours remaining, 208.378906 MB of memory in use. ENERGY: 4924000 592.6620 1738.8816 1744.8382 102.4394 -212980.1581 18563.9282 0.0000 0.0000 34494.2740 -155743.1349 299.1522 -190237.4089 -155650.6814 298.3949 57.8427 88.6582 561134.6830 3.3610 3.3514 LDB: ============= START OF LOAD BALANCING ============== 13482.2 LDB: ============== END OF LOAD BALANCING =============== 13482.2 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13482.2 LDB: ============= START OF LOAD BALANCING ============== 13482.4 LDB: Largest compute 5832 load 0.024796 is 20.8% of average load 0.119010 LDB: Average compute 0.001351 is 1.1% of average load 0.119010 LDB: TIME 13482.4 LOAD: AVG 0.11901 MAX 0.171277 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.66 MB LDB: TIME 13482.4 LOAD: AVG 0.11901 MAX 0.171277 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: TIME 13482.4 LOAD: AVG 0.11901 MAX 0.171277 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.863 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13482.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13482.4 PRESSURE: 4925000 212.658 68.547 -85.6212 68.5469 241.999 22.1816 -85.6214 22.1798 -68.4038 GPRESSURE: 4925000 236.252 72.7531 -55.7382 70.0136 321.646 43.0387 -91.5134 14.3922 -63.0795 PRESSAVG: 4925000 16.2455 -1.86865 -19.9699 -1.86866 36.8425 13.0538 -19.97 13.0538 -54.9338 GPRESSAVG: 4925000 16.5227 -1.55643 -20.2711 -1.65702 36.5848 13.3805 -19.8995 13.06 -54.9215 TIMING: 4925000 CPU: 13480.7, 0.00260167/step Wall: 13480.7, 0.00260167/step, 0.0542014 hours remaining, 209.148438 MB of memory in use. ENERGY: 4925000 610.6842 1850.2695 1743.7592 100.9066 -212980.8213 18588.1153 0.0000 0.0000 34419.5948 -155667.4917 298.5046 -190087.0866 -155580.7643 298.8165 128.7510 164.9393 559483.7322 -0.6153 -0.6047 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 103.398 23.1367 62.6682 23.1359 -107.079 201.754 62.6673 201.753 -57.8344 GPRESSURE: 4926000 135.74 -34.5287 122.204 102.994 -139.213 103.35 54.8984 224.191 26.8705 PRESSAVG: 4926000 27.6047 -13.5532 18.6959 -13.5533 -6.71342 25.8659 18.6959 25.8659 12.6452 GPRESSAVG: 4926000 27.2612 -13.4652 18.978 -14.1388 -6.66963 25.5384 18.6494 26.1608 12.6873 TIMING: 4926000 CPU: 13483.3, 0.00260305/step Wall: 13483.3, 0.00260305/step, 0.0535071 hours remaining, 209.148438 MB of memory in use. ENERGY: 4926000 624.7315 1767.7810 1748.3797 85.8554 -212792.0290 18310.0742 0.0000 0.0000 34439.5391 -155815.6681 298.6775 -190255.2072 -155721.5199 298.5432 -20.5050 7.7989 560501.0991 11.1788 11.0929 PRESSURE: 4927000 18.387 -70.506 46.8752 -70.5063 23.1213 -47.2832 46.8752 -47.2832 80.3515 GPRESSURE: 4927000 52.3725 43.9368 18.3205 -178.222 68.2405 -22.2492 62.4722 -55.2361 101.021 PRESSAVG: 4927000 28.0937 -41.1572 -21.1122 -41.1572 15.7251 -8.92259 -21.1122 -8.92257 -30.3266 GPRESSAVG: 4927000 28.5667 -40.9212 -21.0188 -40.8222 15.809 -9.3513 -20.8067 -8.57654 -30.5542 TIMING: 4927000 CPU: 13485.9, 0.00257547/step Wall: 13485.9, 0.00257547/step, 0.0522249 hours remaining, 209.148438 MB of memory in use. ENERGY: 4927000 585.9635 1784.2777 1713.7636 101.4987 -212788.1069 18392.8758 0.0000 0.0000 34465.9027 -155743.8248 298.9062 -190209.7275 -155638.8128 298.1831 40.6199 73.8779 560821.0606 4.4974 4.6072 PRESSURE: 4928000 358.627 -131.911 48.2464 -131.912 155.926 93.7662 48.2474 93.7653 61.8509 GPRESSURE: 4928000 387.62 -176.036 87.6165 -77.3668 180.988 128.233 46.8374 78.7408 115.741 PRESSAVG: 4928000 44.6979 -26.378 1.82099 -26.3779 5.89059 30.5361 1.82099 30.5361 -26.3026 GPRESSAVG: 4928000 44.6961 -26.948 1.84801 -26.3224 5.98447 31.1603 1.67101 29.8708 -26.0731 TIMING: 4928000 CPU: 13488.5, 0.00259154/step Wall: 13488.5, 0.00259154/step, 0.0518308 hours remaining, 209.148438 MB of memory in use. ENERGY: 4928000 620.7818 1798.8945 1731.2624 100.5451 -212973.2971 18741.6835 0.0000 0.0000 34327.7645 -155652.3654 297.7082 -189980.1299 -155559.3969 297.8245 192.1348 228.1164 560359.5007 8.0953 8.2025 LDB: ============= START OF LOAD BALANCING ============== 13492.5 LDB: ============== END OF LOAD BALANCING =============== 13492.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13492.5 LDB: ============= START OF LOAD BALANCING ============== 13492.8 LDB: Largest compute 5832 load 0.028053 is 23.6% of average load 0.119058 LDB: Average compute 0.001358 is 1.1% of average load 0.119058 LDB: TIME 13492.8 LOAD: AVG 0.119058 MAX 0.170861 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.434 MB LDB: TIME 13492.8 LOAD: AVG 0.119058 MAX 0.170861 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.438 MB LDB: TIME 13492.8 LOAD: AVG 0.119058 MAX 0.170861 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.438 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13492.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13492.8 PRESSURE: 4929000 -175.152 191.897 -183.885 191.898 -191.177 -99.0371 -183.885 -99.0359 -197.598 GPRESSURE: 4929000 -106.354 194.167 -172.616 150.699 -161.949 -90.4821 -226.874 -125.444 -205.747 PRESSAVG: 4929000 9.84888 32.1055 16.9809 32.1055 6.66252 31.3432 16.9809 31.3432 -36.0933 GPRESSAVG: 4929000 9.84811 32.4107 17.0795 32.113 6.62801 31.3132 16.2101 31.5748 -36.1518 TIMING: 4929000 CPU: 13491.1, 0.00260696/step Wall: 13491.1, 0.00260696/step, 0.051415 hours remaining, 208.945312 MB of memory in use. ENERGY: 4929000 621.0268 1761.7817 1709.2509 98.1625 -212225.9862 18106.7792 0.0000 0.0000 34310.8159 -155618.1694 297.5612 -189928.9852 -155527.2080 298.8183 -187.9756 -158.0165 562720.2903 -6.5273 -6.5586 PRESSURE: 4930000 -273.534 72.898 -8.59562 72.8985 -225.594 152.024 -8.59481 152.025 -167.503 GPRESSURE: 4930000 -247.235 48.9141 -5.80039 19.1104 -203.852 125.942 -8.17729 123.815 -131.173 PRESSAVG: 4930000 17.0908 21.6144 -0.347839 21.6144 -24.9341 23.4081 -0.347817 23.4081 3.5328 GPRESSAVG: 4930000 17.1283 21.3392 -0.916587 21.6216 -24.7504 23.7448 0.137891 23.1222 3.57308 TIMING: 4930000 CPU: 13493.7, 0.0025818/step Wall: 13493.7, 0.0025818/step, 0.0502016 hours remaining, 208.945312 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: 4930000 588.2011 1751.6533 1722.3409 90.7863 -211801.9482 18001.8171 0.0000 0.0000 34556.4982 -155090.6514 299.6919 -189647.1496 -154992.4885 299.4217 -222.2106 -194.0867 563719.9986 -1.4368 -1.3497 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4930000 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: 4931000 74.3696 64.6403 -28.8178 64.6401 110.758 -88.2237 -28.8182 -88.2227 48.6084 GPRESSURE: 4931000 174.481 34.5842 -55.1861 120.429 130.029 -92.2602 18.0171 -60.0325 34.1403 PRESSAVG: 4931000 3.52468 -26.694 -0.59662 -26.694 -18.3189 28.6284 -0.596615 28.6284 35.0307 GPRESSAVG: 4931000 3.64375 -26.9862 -0.276176 -26.6116 -18.3849 28.5008 -0.925288 28.9659 35.2329 TIMING: 4931000 CPU: 13496.3, 0.00260914/step Wall: 13496.3, 0.00260914/step, 0.0500085 hours remaining, 208.945312 MB of memory in use. ENERGY: 4931000 619.8710 1788.5616 1727.2185 101.8769 -212430.2603 18306.2633 0.0000 0.0000 34596.0424 -155290.4265 300.0348 -189886.4690 -155192.2398 299.1808 77.9121 112.8836 561894.4359 6.7455 6.8306 PRESSURE: 4932000 116.111 13.5737 77.9118 13.5743 378.884 34.5167 77.9108 34.5168 17.1832 GPRESSURE: 4932000 114.456 -49.4965 159.752 117.293 395.665 136.56 -7.55968 -61.1765 96.7827 PRESSAVG: 4932000 -2.7994 11.2974 25.7116 11.2974 14.9104 -0.471725 25.7116 -0.471699 -11.7363 GPRESSAVG: 4932000 -3.04444 10.9352 25.4543 11.557 15.2101 -0.125683 25.8982 -1.17926 -12.0838 TIMING: 4932000 CPU: 13498.9, 0.00258301/step Wall: 13498.9, 0.00258301/step, 0.0487903 hours remaining, 208.945312 MB of memory in use. ENERGY: 4932000 584.0726 1752.2053 1728.6374 98.7296 -212629.7690 18390.1859 0.0000 0.0000 34657.0956 -155418.8425 300.5643 -190075.9381 -155327.0269 299.2756 170.7261 202.3010 559815.7340 0.1249 0.0273 LDB: ============= START OF LOAD BALANCING ============== 13502.9 LDB: ============== END OF LOAD BALANCING =============== 13502.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13502.9 LDB: ============= START OF LOAD BALANCING ============== 13503.2 LDB: Largest compute 5832 load 0.027058 is 22.7% of average load 0.118999 LDB: Average compute 0.001351 is 1.1% of average load 0.118999 LDB: TIME 13503.2 LOAD: AVG 0.118999 MAX 0.175056 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.715 MB LDB: TIME 13503.2 LOAD: AVG 0.118999 MAX 0.175056 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.859 MB LDB: TIME 13503.2 LOAD: AVG 0.118999 MAX 0.175056 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.859 MB LDB: ============== END OF LOAD BALANCING =============== 13503.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13503.2 PRESSURE: 4933000 -84.2717 -133.755 -17.4699 -133.756 68.3251 113.85 -17.4698 113.851 -44.0116 GPRESSURE: 4933000 -15.8573 -206.341 -0.540639 -59.4389 109.193 200.549 -19.1392 141.546 -45.1358 PRESSAVG: 4933000 -37.1335 -3.77569 -11.0686 -3.77572 4.14449 -8.75159 -11.0686 -8.75157 18.8998 GPRESSAVG: 4933000 -36.9725 -3.34004 -11.5448 -3.71501 3.85686 -9.04324 -10.8938 -8.29698 19.1812 TIMING: 4933000 CPU: 13501.5, 0.0026056/step Wall: 13501.5, 0.0026056/step, 0.0484931 hours remaining, 209.503906 MB of memory in use. ENERGY: 4933000 591.3417 1804.3514 1738.7412 88.0128 -212632.5950 18286.2348 0.0000 0.0000 34618.1704 -155505.7428 300.2267 -190123.9132 -155408.8672 299.3065 -19.9861 16.0665 561504.4042 -4.6964 -4.6448 PRESSURE: 4934000 65.9259 55.237 84.3482 55.2383 -1.87094 -23.1939 84.3484 -23.1943 -9.85076 GPRESSURE: 4934000 63.7032 49.0343 121.354 74.6065 44.7639 -7.38749 -27.2905 -17.0786 56.0906 PRESSAVG: 4934000 1.06368 15.7304 1.45182 15.7305 12.1867 5.10036 1.45182 5.1004 4.47928 GPRESSAVG: 4934000 0.807579 16.2275 2.40288 15.4005 12.2466 4.69892 1.37721 5.45663 4.33569 TIMING: 4934000 CPU: 13504.1, 0.00259307/step Wall: 13504.1, 0.00259307/step, 0.0475397 hours remaining, 209.707031 MB of memory in use. ENERGY: 4934000 588.6741 1764.0737 1730.2494 114.9613 -212343.1637 18174.7475 0.0000 0.0000 34310.9256 -155659.5322 297.5621 -189970.4578 -155563.1538 299.0415 18.0681 54.8525 559664.3970 5.9099 5.7966 PRESSURE: 4935000 -74.3432 -83.3964 -6.54766 -83.3959 -42.2047 81.9644 -6.54684 81.9638 -253.439 GPRESSURE: 4935000 -55.4217 -46.1791 32.0193 -170.116 2.38633 89.3065 48.7485 37.5495 -209.205 PRESSAVG: 4935000 -1.87324 -13.1358 20.7862 -13.1358 2.69165 13.5975 20.7862 13.5975 -1.27965 GPRESSAVG: 4935000 -1.6869 -12.8099 20.6506 -13.44 2.70743 13.6979 20.5849 13.8608 -1.38807 TIMING: 4935000 CPU: 13506.7, 0.00261023/step Wall: 13506.7, 0.00261023/step, 0.0471292 hours remaining, 209.707031 MB of memory in use. ENERGY: 4935000 598.4505 1805.4615 1709.5398 91.0245 -212488.5460 18136.0122 0.0000 0.0000 34458.8011 -155689.2564 298.8446 -190148.0575 -155600.4942 298.0775 -123.3290 -87.4136 560908.1178 -0.1537 -0.1225 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 110.258 -46.3339 129.255 -46.3332 -233.287 -0.356307 129.256 -0.355727 49.7114 GPRESSURE: 4936000 64.514 -45.5257 61.7644 -31.9804 -153.048 -36.1738 138.78 8.88767 119.201 PRESSAVG: 4936000 16.123 -12.459 40.2894 -12.459 -17.3736 0.300171 40.2894 0.300191 8.18773 GPRESSAVG: 4936000 15.8432 -12.2546 40.1958 -12.6444 -17.4889 0.866839 40.0663 -0.0733292 8.53269 TIMING: 4936000 CPU: 13510.7, 0.00397358/step Wall: 13510.7, 0.00397358/step, 0.0706413 hours remaining, 209.707031 MB of memory in use. ENERGY: 4936000 583.3912 1770.0860 1733.0275 114.6358 -212579.2785 18245.7898 0.0000 0.0000 34550.7466 -155581.6017 299.6420 -190132.3482 -155491.0809 298.3238 -24.4392 10.2223 560271.3956 2.3124 2.2957 LDB: ============= START OF LOAD BALANCING ============== 13514.7 LDB: ============== END OF LOAD BALANCING =============== 13514.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13514.7 LDB: ============= START OF LOAD BALANCING ============== 13515 LDB: Largest compute 5832 load 0.025416 is 21.4% of average load 0.119003 LDB: Average compute 0.001348 is 1.1% of average load 0.119003 LDB: TIME 13515 LOAD: AVG 0.119003 MAX 0.172848 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.359 MB LDB: TIME 13515 LOAD: AVG 0.119003 MAX 0.172848 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.43 MB LDB: TIME 13515 LOAD: AVG 0.119003 MAX 0.172848 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.43 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13515 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13515 PRESSURE: 4937000 43.1294 -134.721 -29.6119 -134.721 -108.757 69.0534 -29.6116 69.0544 -48.5526 GPRESSURE: 4937000 53.4487 -58.2463 -25.6352 -149.665 -46.0987 95.142 -2.22127 72.1101 -20.768 PRESSAVG: 4937000 12.1404 18.2707 9.19606 18.2707 0.471572 -5.94856 9.19611 -5.94853 -15.3194 GPRESSAVG: 4937000 12.2623 17.6601 9.08882 18.8718 0.563777 -6.0249 9.06777 -5.62179 -15.5877 TIMING: 4937000 CPU: 13513.3, 0.00260612/step Wall: 13513.3, 0.00260612/step, 0.0456072 hours remaining, 210.812500 MB of memory in use. ENERGY: 4937000 597.7334 1754.8384 1711.0500 95.4487 -212113.2549 18175.2246 0.0000 0.0000 34351.4797 -155427.4801 297.9138 -189778.9598 -155335.3942 299.0491 -38.0600 -4.4727 560995.0705 -0.9025 -0.9205 PRESSURE: 4938000 -48.2341 84.0335 -77.5947 84.0329 64.9904 94.5906 -77.5939 94.5901 48.2538 GPRESSURE: 4938000 -32.9574 55.1616 -148.628 107.25 145.404 -3.19207 -92.9123 112.652 46.8749 PRESSAVG: 4938000 23.9116 16.5908 -25.0222 16.5908 13.0141 4.57946 -25.0222 4.57946 -24.5431 GPRESSAVG: 4938000 23.8218 16.566 -24.8993 16.419 13.1483 4.24339 -24.5834 4.94508 -24.5848 TIMING: 4938000 CPU: 13515.9, 0.00259325/step Wall: 13515.9, 0.00259325/step, 0.0446615 hours remaining, 210.812500 MB of memory in use. ENERGY: 4938000 604.1655 1774.3966 1697.9165 104.2819 -212804.8002 18487.1835 0.0000 0.0000 34473.6724 -155663.1838 298.9736 -190136.8562 -155574.4547 298.9011 21.6700 53.1071 561681.0584 4.1275 4.1284 PRESSURE: 4939000 19.4595 -48.0399 269.863 -48.0396 -165.433 -26.536 269.863 -26.5375 75.4786 GPRESSURE: 4939000 36.0364 -43.7939 244.581 -9.15819 -114.068 -0.0887435 267.288 -3.25921 107.876 PRESSAVG: 4939000 13.0397 37.1482 -18.3865 37.1482 -18.4317 -4.54593 -18.3865 -4.54592 13.6301 GPRESSAVG: 4939000 12.8069 37.1875 -17.7551 36.9917 -18.4869 -4.56462 -18.7011 -4.66423 13.8746 TIMING: 4939000 CPU: 13518.5, 0.00259615/step Wall: 13518.5, 0.00259615/step, 0.0439903 hours remaining, 210.812500 MB of memory in use. ENERGY: 4939000 575.3855 1782.5820 1721.0691 113.8326 -212455.5648 18321.0655 0.0000 0.0000 34652.4239 -155289.2062 300.5238 -189941.6302 -155190.4189 299.1699 -23.4982 9.9483 561404.1157 2.7460 2.7316 PRESSURE: 4940000 45.1086 83.4688 -26.6816 83.4688 -189.78 14.5486 -26.6818 14.5482 -336.262 GPRESSURE: 4940000 38.0631 33.5724 -11.5759 120.477 -158.579 -5.04747 -98.9981 28.4127 -266.429 PRESSAVG: 4940000 -20.2486 -1.74615 -2.68335 -1.74617 1.83945 -2.0058 -2.68337 -2.00588 -2.37709 GPRESSAVG: 4940000 -19.9999 -2.08099 -3.10271 -1.44736 1.81392 -1.96906 -2.87692 -1.5674 -2.56332 TIMING: 4940000 CPU: 13521.1, 0.00259035/step Wall: 13521.1, 0.00259035/step, 0.0431724 hours remaining, 210.812500 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: 4940000 602.8038 1799.6676 1768.7060 113.6975 -212299.8870 18310.6662 0.0000 0.0000 34436.2143 -155268.1315 298.6487 -189704.3458 -155178.1394 299.6284 -160.3112 -128.9816 563818.4023 -6.9288 -6.9164 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 ============== 13525.1 LDB: ============== END OF LOAD BALANCING =============== 13525.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13525.1 LDB: ============= START OF LOAD BALANCING ============== 13525.4 LDB: Largest compute 5832 load 0.025931 is 21.8% of average load 0.119027 LDB: Average compute 0.001352 is 1.1% of average load 0.119027 LDB: TIME 13525.4 LOAD: AVG 0.119027 MAX 0.171566 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.273 MB LDB: TIME 13525.4 LOAD: AVG 0.119027 MAX 0.171566 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.477 MB LDB: TIME 13525.4 LOAD: AVG 0.119027 MAX 0.171566 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.477 MB LDB: ============== END OF LOAD BALANCING =============== 13525.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13525.4 PRESSURE: 4941000 116.563 15.938 128.701 15.939 127.358 28.0995 128.701 28.1006 -146.498 GPRESSURE: 4941000 131.981 0.137811 95.2002 80.8801 151.895 64.7201 68.4756 34.7796 -93.3946 PRESSAVG: 4941000 10.3302 -12.8946 14.6701 -12.8946 -4.98815 -4.58787 14.6701 -4.58784 -10.0129 GPRESSAVG: 4941000 10.7632 -12.8763 14.4883 -12.8683 -5.25053 -4.31431 14.5373 -4.8289 -10.2541 TIMING: 4941000 CPU: 13523.7, 0.00262265/step Wall: 13523.7, 0.00262265/step, 0.0429823 hours remaining, 210.421875 MB of memory in use. ENERGY: 4941000 616.4228 1701.3880 1732.6971 103.7607 -212090.7503 18261.5184 0.0000 0.0000 34303.8853 -155371.0781 297.5011 -189674.9633 -155279.5912 299.4519 32.4746 63.4936 561667.5692 -1.5569 -1.5805 PRESSURE: 4942000 -43.7757 -172.989 137.174 -172.99 -163.379 -222.573 137.174 -222.573 -166.807 GPRESSURE: 4942000 -49.7279 -282.513 90.0933 -150.45 -97.0805 -240.424 114.374 -145.995 -132.778 PRESSAVG: 4942000 28.3558 -3.36388 -6.02475 -3.36385 -7.95366 -22.3336 -6.02475 -22.3336 -7.86854 GPRESSAVG: 4942000 28.2274 -3.32164 -6.08083 -2.81262 -7.94102 -22.483 -5.64732 -22.5258 -7.46924 TIMING: 4942000 CPU: 13526.3, 0.00259003/step Wall: 13526.3, 0.00259002/step, 0.0417282 hours remaining, 210.625000 MB of memory in use. ENERGY: 4942000 617.6156 1757.3303 1746.3016 101.3388 -211890.2222 18087.1840 0.0000 0.0000 34317.9271 -155262.5249 297.6229 -189580.4520 -155172.2321 299.4753 -124.6542 -93.1953 561197.0132 4.1779 4.2724 PRESSURE: 4943000 -30.3489 -53.0595 120.364 -53.0603 48.5373 -19.0522 120.362 -19.0521 49.6845 GPRESSURE: 4943000 20.6369 -90.7504 78.5252 -44.94 69.0676 -149.536 55.3524 -8.39659 82.8952 PRESSAVG: 4943000 8.12552 -17.8068 -6.30877 -17.8068 10.3372 -19.4915 -6.30875 -19.4916 -5.42286 GPRESSAVG: 4943000 7.97814 -17.725 -6.2638 -18.0297 10.5366 -19.5358 -6.15292 -19.5842 -5.56335 TIMING: 4943000 CPU: 13528.9, 0.00259289/step Wall: 13528.9, 0.00259289/step, 0.041054 hours remaining, 210.625000 MB of memory in use. ENERGY: 4943000 607.0309 1767.6232 1709.1614 106.5945 -212042.5414 18331.7061 0.0000 0.0000 34567.8529 -154952.5723 299.7903 -189520.4252 -154853.9928 299.4005 22.6243 57.5332 563292.2306 4.3466 4.3171 PRESSURE: 4944000 81.9835 -164.764 -32.4652 -164.764 177.465 -0.400013 -32.4646 -0.401077 95.4108 GPRESSURE: 4944000 89.0006 -114.038 -39.8902 -128.601 199.492 -37.2656 4.11115 -44.1716 163.037 PRESSAVG: 4944000 -21.3177 -28.5772 -31.7475 -28.5772 47.9597 30.6492 -31.7475 30.6492 -35.236 GPRESSAVG: 4944000 -21.3023 -28.9192 -31.5754 -28.1081 48.0002 30.4155 -31.8815 30.3871 -35.3559 TIMING: 4944000 CPU: 13531.4, 0.00258394/step Wall: 13531.4, 0.00258394/step, 0.0401947 hours remaining, 210.625000 MB of memory in use. ENERGY: 4944000 599.0526 1849.1026 1717.9405 94.9822 -212698.5751 18575.2727 0.0000 0.0000 34453.7430 -155408.4815 298.8007 -189862.2245 -155309.6482 299.4701 118.2864 150.5097 562531.5219 -2.8647 -2.8860 LDB: ============= START OF LOAD BALANCING ============== 13535.5 LDB: ============== END OF LOAD BALANCING =============== 13535.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13535.5 LDB: ============= START OF LOAD BALANCING ============== 13535.7 LDB: Largest compute 5832 load 0.026363 is 22.1% of average load 0.119019 LDB: Average compute 0.001349 is 1.1% of average load 0.119019 LDB: TIME 13535.7 LOAD: AVG 0.119019 MAX 0.175584 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.105 MB LDB: TIME 13535.7 LOAD: AVG 0.119019 MAX 0.175584 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: TIME 13535.7 LOAD: AVG 0.119019 MAX 0.175584 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.309 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13535.7 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13535.7 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4945000 WRITING COORDINATES TO RESTART FILE AT STEP 4945000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4945000 -178.049 -8.02423 -37.149 -8.02445 3.76388 -170.847 -37.1497 -170.847 -33.5236 GPRESSURE: 4945000 -164.057 20.7813 -48.2419 -103.345 18.8006 -131.929 13.603 -182.636 71.1808 PRESSAVG: 4945000 19.9844 -30.8129 -11.6595 -30.8129 -28.4139 6.59222 -11.6595 6.59223 21.3096 GPRESSAVG: 4945000 19.8809 -30.5102 -11.6341 -31.5555 -28.4371 7.08195 -11.5261 6.60177 21.3437 TIMING: 4945000 CPU: 13534.1, 0.00261907/step Wall: 13534.1, 0.00261907/step, 0.0400136 hours remaining, 209.785156 MB of memory in use. ENERGY: 4945000 613.3268 1791.5410 1733.9498 95.9748 -212087.9627 18198.0907 0.0000 0.0000 34580.7475 -155074.3322 299.9022 -189655.0797 -154983.2350 299.5404 -69.2695 -24.6920 562972.0197 4.2934 4.2625 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4945000 WRITING VELOCITIES TO RESTART FILE AT STEP 4945000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4946000 114.019 -47.8264 -134.047 -47.826 -31.789 213.91 -134.047 213.91 -279.211 GPRESSURE: 4946000 157.876 -90.0005 -52.0902 -89.3712 -25.5943 133.101 -169.946 250.498 -237.31 PRESSAVG: 4946000 -2.88621 -8.62969 32.0227 -8.6297 23.4494 15.3358 32.0228 15.3358 -3.34289 GPRESSAVG: 4946000 -2.69046 -8.33938 32.0434 -8.99384 23.0109 15.0521 31.4927 15.6463 -3.23761 TIMING: 4946000 CPU: 13536.7, 0.00260094/step Wall: 13536.7, 0.00260094/step, 0.0390141 hours remaining, 209.785156 MB of memory in use. ENERGY: 4946000 641.4789 1810.7017 1717.9162 103.5900 -211783.7073 18110.2621 0.0000 0.0000 34520.1497 -154879.6086 299.3766 -189399.7584 -154792.2416 300.9816 -65.6604 -35.0093 564238.6014 5.7401 5.6943 PRESSURE: 4947000 -371.257 31.8036 -111.818 31.8034 -286.985 -47.2338 -111.818 -47.235 -225.022 GPRESSURE: 4947000 -326.85 67.8164 -163.31 -3.22189 -265.906 4.19657 -124.206 -52.4415 -184.75 PRESSAVG: 4947000 -3.22732 25.4759 44.6347 25.4759 -1.92064 8.48692 44.6347 8.48692 1.0473 GPRESSAVG: 4947000 -3.19798 25.3153 44.5855 25.8652 -1.71439 8.54999 44.7409 8.51079 0.967113 TIMING: 4947000 CPU: 13539.2, 0.00258086/step Wall: 13539.2, 0.00258086/step, 0.037996 hours remaining, 209.785156 MB of memory in use. ENERGY: 4947000 621.2182 1862.6474 1729.2591 107.5384 -211334.4750 17595.0735 0.0000 0.0000 34627.9244 -154790.8141 300.3113 -189418.7385 -154690.6897 300.5875 -294.4213 -259.1687 561896.6144 -1.3669 -1.3151 PRESSURE: 4948000 42.9293 -167.794 137.946 -167.793 101.352 7.39524 137.947 7.39567 368.088 GPRESSURE: 4948000 55.5287 -170.616 91.5469 -188.52 132.582 -19.0533 92.1736 0.0859371 424.404 PRESSAVG: 4948000 24.7294 -28.2392 -11.4098 -28.2392 -31.8561 21.6666 -11.4098 21.6666 -0.940661 GPRESSAVG: 4948000 24.9075 -28.2512 -11.9933 -28.1655 -31.9939 21.2909 -11.3387 21.606 -1.05754 TIMING: 4948000 CPU: 13541.8, 0.00257476/step Wall: 13541.8, 0.00257476/step, 0.037191 hours remaining, 209.785156 MB of memory in use. ENERGY: 4948000 601.2695 1757.5815 1734.7539 111.8428 -212428.8011 18630.3869 0.0000 0.0000 34826.0969 -154766.8695 302.0300 -189592.9664 -154671.8670 300.8424 170.7895 204.1716 562301.6213 -2.6891 -2.7146 LDB: ============= START OF LOAD BALANCING ============== 13545.8 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 13545.8 LDB: =============== DONE WITH MIGRATION ================ 13545.8 LDB: ============= START OF LOAD BALANCING ============== 13546.1 LDB: Largest compute 5832 load 0.024208 is 20.3% of average load 0.119052 LDB: Average compute 0.001349 is 1.1% of average load 0.119052 LDB: TIME 13546.1 LOAD: AVG 0.119052 MAX 0.170655 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.75 MB LDB: TIME 13546.1 LOAD: AVG 0.119052 MAX 0.170655 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: TIME 13546.1 LOAD: AVG 0.119052 MAX 0.170655 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13546.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13546.1 PRESSURE: 4949000 -292.303 -26.8778 0.159634 -26.8783 -300.339 -32.8611 0.159404 -32.8603 -277.869 GPRESSURE: 4949000 -304.466 86.5701 -17.3795 -91.7689 -202.504 -29.3858 0.437429 -15.8145 -271.119 PRESSAVG: 4949000 -2.59512 -34.5202 -7.17487 -34.5202 12.5181 -33.6567 -7.17484 -33.6567 -12.2078 GPRESSAVG: 4949000 -2.94043 -34.5607 -7.50418 -34.5475 12.5494 -33.7779 -7.33672 -33.1906 -11.9749 TIMING: 4949000 CPU: 13544.4, 0.00259242/step Wall: 13544.4, 0.00259242/step, 0.0367259 hours remaining, 207.996094 MB of memory in use. ENERGY: 4949000 596.1060 1795.8198 1719.2511 109.3575 -211489.9005 17738.8132 0.0000 0.0000 34691.9173 -154838.6355 300.8663 -189530.5528 -154734.2186 300.7442 -290.1706 -259.3627 563579.6353 -0.7616 -0.7886 PRESSURE: 4950000 -5.99274 138.374 -59.0203 138.374 -13.0128 -16.9278 -59.0215 -16.9261 41.1214 GPRESSURE: 4950000 28.4769 115.657 -85.1554 134.447 29.4996 66.6902 -9.33088 -34.5015 72.2451 PRESSAVG: 4950000 9.40357 23.6522 8.43587 23.6522 7.19391 -27.5293 8.43587 -27.5293 -27.6049 GPRESSAVG: 4950000 9.57875 23.6049 8.94368 23.4828 6.96445 -27.3063 8.34809 -27.6784 -27.4988 TIMING: 4950000 CPU: 13547, 0.00258638/step Wall: 13547, 0.00258638/step, 0.035922 hours remaining, 207.996094 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: 4950000 605.3689 1790.3897 1721.1486 99.0986 -212013.1049 18046.2179 0.0000 0.0000 34462.8413 -155288.0399 298.8796 -189750.8812 -155193.2607 300.2661 7.3720 43.4072 559641.3550 -3.6691 -3.6519 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 -256.746 62.8052 -2.87571 62.8056 -70.2995 64.7313 -2.87613 64.7322 -69.9428 GPRESSURE: 4951000 -196.72 9.56535 -18.3355 106.437 -19.9147 162.56 37.9348 66.8973 -69.2782 PRESSAVG: 4951000 1.75661 1.47522 -25.13 1.47522 2.58289 31.5807 -25.1299 31.5808 4.24123 GPRESSAVG: 4951000 1.41558 1.44407 -24.7043 1.65348 2.91153 31.8978 -25.1399 31.4513 4.21028 TIMING: 4951000 CPU: 13549.7, 0.00268419/step Wall: 13549.7, 0.00268419/step, 0.0365348 hours remaining, 207.996094 MB of memory in use. ENERGY: 4951000 606.4241 1766.8278 1725.2964 110.3269 -212417.6077 18338.9457 0.0000 0.0000 34328.3627 -155541.4241 297.7134 -189869.7868 -155452.2875 298.8444 -132.3294 -95.3043 564793.3503 2.8602 2.8458 PRESSURE: 4952000 -153.09 156.647 35.378 156.647 -160.547 -37.394 35.3789 -37.3921 -306.648 GPRESSURE: 4952000 -137.171 222.892 -6.51195 115.492 -96.7297 5.64604 76.2629 4.12864 -286.554 PRESSAVG: 4952000 -2.62133 27.3522 18.3334 27.3523 23.3748 6.31223 18.3334 6.31224 -5.46895 GPRESSAVG: 4952000 -2.35805 27.6089 17.9439 26.8553 23.3048 6.16895 18.5818 6.35909 -5.39251 TIMING: 4952000 CPU: 13552.3, 0.00259661/step Wall: 13552.3, 0.00259661/step, 0.0346215 hours remaining, 207.996094 MB of memory in use. ENERGY: 4952000 630.5594 1803.2256 1713.3984 108.7257 -212258.4793 17994.0656 0.0000 0.0000 34565.7910 -155442.7137 299.7725 -190008.5047 -155346.3245 299.0838 -206.7616 -173.4849 563681.9347 5.0948 5.1848 LDB: ============= START OF LOAD BALANCING ============== 13556.3 LDB: ============== END OF LOAD BALANCING =============== 13556.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13556.3 LDB: ============= START OF LOAD BALANCING ============== 13556.6 LDB: Largest compute 5832 load 0.023869 is 20.1% of average load 0.118970 LDB: Average compute 0.001342 is 1.1% of average load 0.118970 LDB: TIME 13556.6 LOAD: AVG 0.11897 MAX 0.173762 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 207.355 MB LDB: TIME 13556.6 LOAD: AVG 0.11897 MAX 0.173762 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: TIME 13556.6 LOAD: AVG 0.11897 MAX 0.173762 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 207.355 MB LDB: ============== END OF LOAD BALANCING =============== 13556.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13556.6 PRESSURE: 4953000 -207.68 -28.3771 -105.791 -28.3772 -180.117 -240.783 -105.79 -240.782 -143.963 GPRESSURE: 4953000 -177.437 -47.167 -156.253 34.5206 -95.5839 -276.272 -63.5926 -190.959 -154.129 PRESSAVG: 4953000 14.2339 -22.2136 -8.73196 -22.2136 9.56077 13.1499 -8.73196 13.1499 -41.3238 GPRESSAVG: 4953000 14.4493 -22.5647 -8.50741 -21.6115 9.54888 13.0459 -8.71972 13.1612 -41.4814 TIMING: 4953000 CPU: 13554.9, 0.00260161/step Wall: 13554.9, 0.00260161/step, 0.0339655 hours remaining, 209.148438 MB of memory in use. ENERGY: 4953000 609.9476 1786.3086 1720.1508 102.7169 -212213.6289 18161.5648 0.0000 0.0000 34550.0783 -155282.8619 299.6362 -189832.9402 -155189.2889 299.3257 -177.2533 -142.3833 563645.1751 -5.8431 -5.8278 PRESSURE: 4954000 -109.644 75.2576 -29.6248 75.2563 -139.654 -33.1107 -29.6243 -33.1089 0.856 GPRESSURE: 4954000 -87.5599 70.2865 -2.87481 28.7955 -142.432 -27.8549 -28.2453 -108.566 75.7984 PRESSAVG: 4954000 11.5606 -2.71118 -2.75403 -2.71121 -27.1953 -5.39197 -2.75404 -5.392 1.13818 GPRESSAVG: 4954000 11.2156 -2.69923 -3.00858 -2.7808 -27.1585 -5.07717 -2.73501 -5.94279 1.34507 TIMING: 4954000 CPU: 13557.5, 0.00257943/step Wall: 13557.5, 0.00257943/step, 0.0329594 hours remaining, 209.351562 MB of memory in use. ENERGY: 4954000 610.5193 1756.3901 1739.4161 99.4223 -212446.9767 18153.1876 0.0000 0.0000 34539.5965 -155548.4447 299.5453 -190088.0413 -155449.0299 299.5008 -82.8139 -51.3977 561971.3296 -4.8322 -4.8660 PRESSURE: 4955000 -84.0993 -67.4349 84.7528 -67.4357 -205.862 -26.4495 84.7536 -26.4481 9.73482 GPRESSURE: 4955000 -95.2851 -91.1659 127.248 -50.04 -147.865 18.5567 10.8018 -77.7284 50.6532 PRESSAVG: 4955000 -48.0343 -2.49176 26.1042 -2.49177 10.7938 -26.34 26.1042 -26.34 46.1512 GPRESSAVG: 4955000 -48.2179 -2.16825 26.5202 -2.33495 10.9296 -26.7119 25.5657 -25.8095 46.3115 TIMING: 4955000 CPU: 13560, 0.00258779/step Wall: 13560, 0.00258779/step, 0.0323473 hours remaining, 209.351562 MB of memory in use. ENERGY: 4955000 604.8690 1779.7878 1723.0782 105.6015 -212213.1628 18038.3534 0.0000 0.0000 34516.3387 -155445.1343 299.3436 -189961.4730 -155355.8913 299.1223 -93.4088 -64.1657 562281.6227 2.9702 3.0077 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 -69.179 -106.948 48.1303 -106.947 -9.16542 -37.3011 48.1317 -37.3017 94.8298 GPRESSURE: 4956000 -68.3009 -190.412 99.8971 -17.9667 44.4661 -129.402 -25.1082 60.0404 144.215 PRESSAVG: 4956000 3.64538 -22.4197 -1.38826 -22.4197 -15.7027 -20.7967 -1.38825 -20.7968 -2.87942 GPRESSAVG: 4956000 3.46803 -22.4181 -1.57068 -22.5878 -15.8988 -20.7844 -1.14073 -20.9409 -2.79387 TIMING: 4956000 CPU: 13562.7, 0.00261006/step Wall: 13562.7, 0.00261006/step, 0.0319008 hours remaining, 209.351562 MB of memory in use. ENERGY: 4956000 611.0694 1746.6119 1755.4286 98.8489 -212314.5102 18180.1031 0.0000 0.0000 34490.2288 -155432.2195 299.1171 -189922.4483 -155330.8553 299.0941 5.4951 40.1268 560587.1069 -4.9789 -5.0749 LDB: ============= START OF LOAD BALANCING ============== 13566.7 LDB: ============== END OF LOAD BALANCING =============== 13566.7 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13566.7 LDB: ============= START OF LOAD BALANCING ============== 13566.9 LDB: Largest compute 5832 load 0.024008 is 20.2% of average load 0.119015 LDB: Average compute 0.001350 is 1.1% of average load 0.119015 LDB: TIME 13566.9 LOAD: AVG 0.119015 MAX 0.172551 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.438 MB LDB: TIME 13567 LOAD: AVG 0.119015 MAX 0.172551 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: TIME 13567 LOAD: AVG 0.119015 MAX 0.172551 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.441 MB LDB: ============== END OF LOAD BALANCING =============== 13567 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13567 PRESSURE: 4957000 34.5282 16.7711 33.5798 16.7704 -112.78 63.7897 33.5801 63.7906 127.064 GPRESSURE: 4957000 99.5367 70.6144 62.0077 -54.6434 -109.259 45.7589 -26.2713 61.5904 153.56 PRESSAVG: 4957000 9.86166 -23.4442 30.8509 -23.4442 -14.5374 -23.4612 30.8509 -23.4611 -4.60027 GPRESSAVG: 4957000 10.1999 -23.3764 30.8042 -23.4792 -14.64 -23.4459 30.7958 -23.4271 -4.42859 TIMING: 4957000 CPU: 13565.3, 0.00259747/step Wall: 13565.3, 0.00259747/step, 0.0310253 hours remaining, 209.402344 MB of memory in use. ENERGY: 4957000 577.6196 1822.3514 1716.8413 96.1135 -212109.0581 18263.1560 0.0000 0.0000 34414.8015 -155218.1748 298.4630 -189632.9762 -155127.6623 299.8605 16.2705 47.9459 562990.5694 -3.0920 -2.9562 PRESSURE: 4958000 -229.582 -55.0295 -203.847 -55.0279 -47.8231 -199.644 -203.848 -199.646 -214.836 GPRESSURE: 4958000 -175.462 -41.9582 -234.061 -116.864 22.233 -165.455 -166.786 -268.919 -241.989 PRESSAVG: 4958000 0.0595053 5.49152 14.6075 5.49154 -2.98556 -4.79622 14.6074 -4.79622 13.3028 GPRESSAVG: 4958000 0.310954 5.45433 14.5046 5.7831 -2.84041 -4.58612 15.0917 -4.7974 13.2843 TIMING: 4958000 CPU: 13567.8, 0.00258842/step Wall: 13567.8, 0.00258842/step, 0.0301983 hours remaining, 209.605469 MB of memory in use. ENERGY: 4958000 593.2825 1772.1825 1738.2072 109.4086 -212205.4659 17993.9688 0.0000 0.0000 34411.0213 -155587.3950 298.4302 -189998.4163 -155489.1273 299.2482 -164.0802 -131.7394 561445.2631 3.4589 3.5849 PRESSURE: 4959000 -43.9612 -43.1546 143.221 -43.1548 42.3762 -33.929 143.22 -33.9286 -104.871 GPRESSURE: 4959000 34.9221 -89.2045 158.433 13.4024 92.6759 -22.1739 135.511 -85.5938 -140.864 PRESSAVG: 4959000 -2.94138 10.1412 18.8875 10.1412 6.47977 3.39895 18.8875 3.39894 2.15458 GPRESSAVG: 4959000 -2.98811 10.3258 19.0233 10.0018 6.55472 3.23248 18.6151 3.37253 2.28744 TIMING: 4959000 CPU: 13570.4, 0.00259899/step Wall: 13570.4, 0.00259899/step, 0.0295996 hours remaining, 209.605469 MB of memory in use. ENERGY: 4959000 649.4338 1762.2647 1721.5646 109.0949 -212799.3233 18359.2565 0.0000 0.0000 34625.8808 -155571.8279 300.2936 -190197.7087 -155484.0333 298.9159 -35.4854 -4.4220 561414.3025 1.8977 1.9514 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 PRESSURE: 4960000 -262.629 104.984 -27.8146 104.983 -289.609 -99.8009 -27.814 -99.8001 -57.8238 GPRESSURE: 4960000 -192.98 121.403 -82.2107 114.337 -249.152 -97.807 13.3239 28.8179 -72.0094 PRESSAVG: 4960000 -25.772 1.67996 20.3398 1.67995 -12.3806 -12.838 20.3398 -12.8379 34.8276 GPRESSAVG: 4960000 -25.9582 1.87986 20.3367 1.40293 -12.4848 -13.0757 20.0905 -12.2381 34.8525 TIMING: 4960000 CPU: 13573.1, 0.00261837/step Wall: 13573.1, 0.00261837/step, 0.029093 hours remaining, 209.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 4960000 607.5638 1817.1097 1728.3893 96.4024 -212117.1186 18089.0857 0.0000 0.0000 34275.7185 -155502.8493 297.2568 -189778.5678 -155409.1818 298.8149 -203.3538 -171.3803 562165.1030 -1.1083 -1.1968 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4960000 LDB: ============= START OF LOAD BALANCING ============== 13577.1 LDB: ============== END OF LOAD BALANCING =============== 13577.1 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13577.1 LDB: ============= START OF LOAD BALANCING ============== 13577.4 LDB: Largest compute 5832 load 0.025203 is 21.2% of average load 0.118968 LDB: Average compute 0.001349 is 1.1% of average load 0.118968 LDB: TIME 13577.4 LOAD: AVG 0.118968 MAX 0.175197 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.691 MB LDB: TIME 13577.4 LOAD: AVG 0.118968 MAX 0.175197 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: TIME 13577.4 LOAD: AVG 0.118968 MAX 0.175197 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13577.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13577.4 PRESSURE: 4961000 399.393 31.4283 119.586 31.4286 74.164 105.187 119.585 105.186 119.193 GPRESSURE: 4961000 432.495 19.2292 29.7624 -7.13121 82.3032 41.0159 199.077 108.521 180.236 PRESSAVG: 4961000 17.1608 10.8122 28.6082 10.8122 -3.42731 -10.6786 28.6082 -10.6786 3.52398 GPRESSAVG: 4961000 17.1418 11.2841 28.0806 10.6857 -3.70367 -10.5363 28.8681 -11.054 3.88832 TIMING: 4961000 CPU: 13575.7, 0.00260864/step Wall: 13575.7, 0.00260864/step, 0.0282603 hours remaining, 208.179688 MB of memory in use. ENERGY: 4961000 583.3654 1757.0924 1726.9565 94.2885 -212730.4235 18591.2512 0.0000 0.0000 34698.1895 -155279.2800 300.9207 -189977.4695 -155186.7664 299.2614 197.5833 231.6780 559946.5629 5.7525 5.7755 PRESSURE: 4962000 117.333 97.5644 34.4563 97.5643 -3.92592 20.9086 34.4568 20.9085 -28.3545 GPRESSURE: 4962000 117.94 100.425 90.6968 141.347 13.3823 34.6141 34.8506 20.3208 43.1638 PRESSAVG: 4962000 -12.5668 11.2765 1.1158 11.2765 7.48282 15.3263 1.11578 15.3262 2.84756 GPRESSAVG: 4962000 -12.816 10.8211 1.39001 11.559 7.58992 15.2436 1.50842 15.5369 3.07723 TIMING: 4962000 CPU: 13578.3, 0.00260132/step Wall: 13578.3, 0.00260132/step, 0.0274584 hours remaining, 208.179688 MB of memory in use. ENERGY: 4962000 611.5859 1768.1011 1753.3404 97.3876 -211841.8206 18249.6486 0.0000 0.0000 34316.4200 -155045.3370 297.6098 -189361.7570 -154957.8301 300.0485 28.3507 58.1621 562192.3095 -0.7455 -0.7163 PRESSURE: 4963000 -10.107 59.6739 106.277 59.6736 -241.284 -33.7325 106.277 -33.734 -172.806 GPRESSURE: 4963000 25.875 1.33 200.808 57.8425 -215.386 -114.28 29.5381 -6.10223 -141.72 PRESSAVG: 4963000 -4.3396 10.5623 16.6158 10.5623 12.9264 2.29195 16.6158 2.29192 12.6099 GPRESSAVG: 4963000 -4.45507 10.3848 16.7467 11.1417 12.9199 2.30583 16.0093 1.99237 12.6021 TIMING: 4963000 CPU: 13580.9, 0.0025963/step Wall: 13580.9, 0.0025963/step, 0.0266842 hours remaining, 208.179688 MB of memory in use. ENERGY: 4963000 562.8241 1793.4933 1723.7070 93.5649 -212358.9508 18248.3352 0.0000 0.0000 34637.7853 -155299.2410 300.3968 -189937.0263 -155205.9561 299.7617 -141.3988 -110.4106 563153.3254 7.0656 7.0223 PRESSURE: 4964000 -33.6587 -28.495 15.96 -28.4945 -138.837 35.4459 15.9596 35.445 287.115 GPRESSURE: 4964000 23.1149 -5.16205 63.6465 50.3215 -70.6926 -49.4089 34.2109 76.8672 256.536 PRESSAVG: 4964000 -35.7177 -0.771151 1.42514 -0.771169 9.30288 14.0187 1.42514 14.0187 23.9689 GPRESSAVG: 4964000 -35.3995 -0.555195 1.0572 -0.753388 9.04556 13.8998 1.73509 14.4001 23.7327 TIMING: 4964000 CPU: 13583.5, 0.00259652/step Wall: 13583.5, 0.00259652/step, 0.0259652 hours remaining, 208.179688 MB of memory in use. ENERGY: 4964000 571.1025 1791.5180 1735.2336 94.6557 -211985.0256 18220.5588 0.0000 0.0000 34284.6200 -155287.3370 297.3340 -189571.9569 -155190.3662 299.5184 38.2064 69.6528 563446.7618 -0.8153 -0.8737 LDB: ============= START OF LOAD BALANCING ============== 13587.5 LDB: ============== END OF LOAD BALANCING =============== 13587.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13587.5 LDB: ============= START OF LOAD BALANCING ============== 13587.8 LDB: Largest compute 5786 load 0.025084 is 21.1% of average load 0.119024 LDB: Average compute 0.001349 is 1.1% of average load 0.119024 LDB: TIME 13587.8 LOAD: AVG 0.119024 MAX 0.171772 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.461 MB LDB: TIME 13587.8 LOAD: AVG 0.119024 MAX 0.171772 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: TIME 13587.8 LOAD: AVG 0.119024 MAX 0.171772 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13587.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13587.8 WRITING VELOCITIES TO RESTART FILE AT STEP 4965000 FINISHED WRITING RESTART VELOCITIES WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4965000 WRITING COORDINATES TO RESTART FILE AT STEP 4965000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4965000 251.469 64.3066 -180.962 64.3067 1.465 61.6583 -180.962 61.6578 -86.944 GPRESSURE: 4965000 298.263 29.616 -173.03 40.9021 46.1063 121.636 -105.261 44.0278 -82.3931 PRESSAVG: 4965000 -5.70487 2.61065 -15.0571 2.61066 -5.82207 7.86099 -15.0571 7.86101 15.5214 GPRESSAVG: 4965000 -5.90309 2.51307 -15.0055 2.58338 -5.68449 7.92842 -15.0378 7.65561 15.6559 TIMING: 4965000 CPU: 13586.2, 0.00271199/step Wall: 13586.2, 0.00271199/step, 0.0263665 hours remaining, 208.949219 MB of memory in use. ENERGY: 4965000 617.1299 1771.6543 1728.0254 88.9139 -211917.8267 18405.0848 0.0000 0.0000 34423.9318 -154883.0866 298.5422 -189307.0184 -154792.4010 300.1745 55.3300 87.3255 561999.7117 1.3315 1.3561 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4965000 PRESSURE: 4966000 -247.899 -60.1702 -51.2884 -60.1697 2.51841 -15.423 -51.2884 -15.4243 -13.9297 GPRESSURE: 4966000 -176.085 36.6894 -81.2721 -203.914 18.4491 -43.7953 -38.712 23.6237 -11.2477 PRESSAVG: 4966000 8.69621 4.71225 -5.85583 4.7123 31.1456 40.0699 -5.85581 40.0699 -31.8074 GPRESSAVG: 4966000 8.85358 4.35635 -5.70537 4.74531 31.0053 40.4584 -6.17775 39.7737 -31.6853 TIMING: 4966000 CPU: 13588.8, 0.00259252/step Wall: 13588.8, 0.00259252/step, 0.0244849 hours remaining, 208.949219 MB of memory in use. ENERGY: 4966000 619.1484 1785.1353 1731.7861 94.7377 -211736.1596 18015.8195 0.0000 0.0000 34673.8352 -154815.6974 300.7095 -189489.5326 -154721.4666 300.3377 -86.4368 -56.2945 563351.5931 2.6782 2.7245 PRESSURE: 4967000 366.267 126.202 -44.8552 126.203 302.074 132.767 -44.8559 132.767 131.981 GPRESSURE: 4967000 392.98 13.487 34.5182 210.437 314.452 87.8982 -120.295 154.112 194.497 PRESSAVG: 4967000 1.2558 -0.820872 13.0549 -0.820871 34.7573 24.6069 13.0549 24.6069 -6.68777 GPRESSAVG: 4967000 0.768049 -0.720576 12.7661 -0.919629 34.9003 24.3351 13.6325 25.0438 -6.51489 TIMING: 4967000 CPU: 13591.4, 0.00258894/step Wall: 13591.4, 0.00258894/step, 0.0237319 hours remaining, 208.949219 MB of memory in use. ENERGY: 4967000 593.4195 1727.0019 1727.0408 104.5354 -212277.9100 18459.2204 0.0000 0.0000 34611.0350 -155055.6571 300.1648 -189666.6921 -154955.9272 300.1781 266.7739 300.6429 560970.9715 9.7751 9.7178 PRESSURE: 4968000 6.95252 28.5678 -38.1701 28.567 -68.9525 64.2017 -38.1708 64.2015 67.5911 GPRESSURE: 4968000 63.6567 53.6966 -60.1178 33.0563 -79.879 123.211 -26.0768 -15.93 135.648 PRESSAVG: 4968000 22.46 10.469 -10.3195 10.4689 5.47282 -24.0457 -10.3195 -24.0457 -34.889 GPRESSAVG: 4968000 22.7405 10.6761 -9.84849 10.0001 5.51062 -24.1851 -10.6467 -23.8774 -35.0036 TIMING: 4968000 CPU: 13593.9, 0.00258949/step Wall: 13593.9, 0.00258949/step, 0.0230177 hours remaining, 208.949219 MB of memory in use. ENERGY: 4968000 593.2575 1761.0100 1737.6200 108.8198 -212865.6466 18438.3691 0.0000 0.0000 34645.3932 -155581.1769 300.4628 -190226.5701 -155489.0012 299.1947 1.8637 39.8086 560299.9751 -2.3187 -2.2508 LDB: ============= START OF LOAD BALANCING ============== 13598 LDB: ============== END OF LOAD BALANCING =============== 13598 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13598 LDB: ============= START OF LOAD BALANCING ============== 13598.2 LDB: Largest compute 5786 load 0.023489 is 19.7% of average load 0.119093 LDB: Average compute 0.001348 is 1.1% of average load 0.119093 LDB: TIME 13598.2 LOAD: AVG 0.119093 MAX 0.17368 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.98 MB LDB: TIME 13598.2 LOAD: AVG 0.119093 MAX 0.17368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: TIME 13598.2 LOAD: AVG 0.119093 MAX 0.17368 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13598.2 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13598.2 PRESSURE: 4969000 78.8979 -48.8424 -63.4209 -48.8423 -65.0092 -31.1807 -63.4218 -31.1828 -223.773 GPRESSURE: 4969000 110.422 10.3765 -31.8001 -80.142 -76.5388 -107.153 -57.2842 4.6692 -142.133 PRESSAVG: 4969000 52.21 -37.6689 10.2838 -37.6689 -45.1774 -9.9613 10.2837 -9.96132 -14.6795 GPRESSAVG: 4969000 51.9854 -37.9728 9.94649 -37.5635 -45.2563 -9.77939 10.4891 -10.1598 -14.3327 TIMING: 4969000 CPU: 13596.5, 0.0025942/step Wall: 13596.5, 0.0025942/step, 0.022339 hours remaining, 209.410156 MB of memory in use. ENERGY: 4969000 558.4460 1775.5080 1733.5503 100.3589 -212174.4950 18086.8967 0.0000 0.0000 34524.2014 -155395.5338 299.4118 -189919.7352 -155301.8427 299.1762 -69.9615 -36.0831 561828.6672 -2.5489 -2.5346 PRESSURE: 4970000 -319.813 105.502 -11.2245 105.5 -463.687 60.2398 -11.2255 60.239 159.466 GPRESSURE: 4970000 -290.928 75.4413 15.2827 119.713 -412.615 134.399 40.1397 3.50894 180.189 PRESSAVG: 4970000 12.2249 -15.8792 -18.5914 -15.8792 -52.3512 -39.9959 -18.5914 -39.9959 31.6859 GPRESSAVG: 4970000 12.2081 -15.8391 -18.5521 -15.9262 -52.2822 -39.8253 -18.9587 -40.524 31.7123 TIMING: 4970000 CPU: 13599.1, 0.00258459/step Wall: 13599.1, 0.00258459/step, 0.0215382 hours remaining, 209.410156 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: 4970000 595.2949 1790.9545 1728.2761 105.3682 -212385.6882 18007.9236 0.0000 0.0000 34678.3905 -155479.4804 300.7490 -190157.8709 -155393.4489 299.5265 -208.0114 -174.4511 562302.1178 -2.8134 -2.7873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4970000 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4970000 WRITING COORDINATES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4970000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4971000 137.671 85.682 -75.7276 85.6817 7.84705 -26.7726 -75.7281 -26.7712 -71.9525 GPRESSURE: 4971000 152.343 61.6533 -55.6392 91.1296 -0.832458 -91.0951 -16.2787 -39.9697 1.09062 PRESSAVG: 4971000 2.20296 14.2887 1.76881 14.2887 -23.9111 34.2545 1.76882 34.2545 21.4707 GPRESSAVG: 4971000 2.08903 14.044 1.71759 14.3 -23.9128 34.7224 1.97304 34.2658 21.4052 TIMING: 4971000 CPU: 13601.7, 0.00260154/step Wall: 13601.7, 0.00260154/step, 0.0209569 hours remaining, 209.410156 MB of memory in use. ENERGY: 4971000 602.8548 1823.0104 1729.7244 101.4521 -212342.4980 18287.7139 0.0000 0.0000 34350.6065 -155447.1360 297.9063 -189797.7425 -155358.8429 299.1767 24.5218 50.8669 560779.7879 -0.0792 -0.1395 PRESSURE: 4972000 -63.8924 16.258 -1.85383 16.2587 -176.725 125.928 -1.85302 125.927 -180.417 GPRESSURE: 4972000 -91.5099 -98.7216 -3.75455 65.9573 -157.44 158.268 -38.7739 139.982 -87.2899 PRESSAVG: 4972000 -2.41057 25.6786 6.9296 25.6786 15.4137 19.1802 6.92962 19.1801 -10.6836 GPRESSAVG: 4972000 -2.20552 25.9847 6.85514 26.1576 15.5352 18.6089 6.8207 19.4897 -11.0203 TIMING: 4972000 CPU: 13604.3, 0.00258754/step Wall: 13604.3, 0.00258754/step, 0.0201253 hours remaining, 209.410156 MB of memory in use. ENERGY: 4972000 619.0699 1823.9550 1743.3633 88.1537 -212120.1951 18103.4460 0.0000 0.0000 34408.8705 -155333.3368 298.4116 -189742.2073 -155237.2712 299.3706 -140.3448 -112.0799 562720.9379 0.7732 0.7698 LDB: ============= START OF LOAD BALANCING ============== 13608.3 LDB: ============== END OF LOAD BALANCING =============== 13608.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13608.3 LDB: ============= START OF LOAD BALANCING ============== 13608.6 LDB: Largest compute 5786 load 0.025624 is 21.5% of average load 0.119052 LDB: Average compute 0.001347 is 1.1% of average load 0.119052 LDB: TIME 13608.6 LOAD: AVG 0.119052 MAX 0.170808 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 13608.6 LOAD: AVG 0.119052 MAX 0.170808 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: TIME 13608.6 LOAD: AVG 0.119052 MAX 0.170808 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.098 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13608.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13608.6 PRESSURE: 4973000 -88.3739 -61.1155 -128.083 -61.1151 74.8395 -27.0403 -128.084 -27.0415 245.813 GPRESSURE: 4973000 -65.792 -43.9681 -38.0383 -120.381 87.6794 54.0891 -171.823 -37.8725 316.183 PRESSAVG: 4973000 -32.8243 -28.8793 -10.6563 -28.8793 26.8228 24.7572 -10.6563 24.7572 11.7974 GPRESSAVG: 4973000 -32.842 -29.0578 -10.7529 -29.0981 26.7122 24.8118 -10.8719 24.5437 12.0497 TIMING: 4973000 CPU: 13606.9, 0.00260594/step Wall: 13606.9, 0.00260594/step, 0.0195445 hours remaining, 208.890625 MB of memory in use. ENERGY: 4973000 589.0827 1791.0344 1766.2650 91.3714 -212805.2266 18483.7521 0.0000 0.0000 34672.4168 -155411.3042 300.6972 -190083.7210 -155317.6680 299.4979 77.4261 112.6901 560775.1462 1.9320 1.9733 PRESSURE: 4974000 -183.905 18.6996 -37.9894 18.7004 -380.493 -171.422 -37.9892 -171.423 -177.509 GPRESSURE: 4974000 -138.999 29.8906 -102.696 -31.009 -346.91 -214.837 -39.372 -124.535 -158.691 PRESSAVG: 4974000 0.628422 17.9102 11.6335 17.9102 -5.19158 -4.86114 11.6335 -4.86115 21.7966 GPRESSAVG: 4974000 0.194409 18.4957 10.9874 17.8367 -5.01471 -5.06906 12.4937 -4.90205 21.7572 TIMING: 4974000 CPU: 13609.5, 0.00259063/step Wall: 13609.5, 0.00259063/step, 0.0187101 hours remaining, 208.890625 MB of memory in use. ENERGY: 4974000 603.4338 1814.4203 1725.9101 100.1890 -212013.3050 17760.5486 0.0000 0.0000 34702.5341 -155306.2690 300.9584 -190008.8031 -155207.5481 299.2371 -247.3025 -214.8668 561305.2473 5.7445 5.6456 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: 4975000 249.126 79.4347 10.0761 79.4345 -116.061 42.9008 10.0759 42.901 -153.051 GPRESSURE: 4975000 269.995 131.469 -17.1543 23.5364 -77.9926 63.2201 -15.5393 41.1912 -93.0322 PRESSAVG: 4975000 12.6965 -26.5977 -3.39751 -26.5976 -12.9163 14.7023 -3.3975 14.7023 3.31881 GPRESSAVG: 4975000 13.0379 -26.8719 -3.30395 -26.4401 -12.9485 14.6373 -3.89905 14.6389 3.18426 TIMING: 4975000 CPU: 13614.2, 0.00472952/step Wall: 13614.2, 0.00472952/step, 0.0328439 hours remaining, 209.015625 MB of memory in use. ENERGY: 4975000 643.1757 1782.7246 1729.8714 95.8634 -212496.0455 18305.7495 0.0000 0.0000 34417.8298 -155520.8310 298.4893 -189938.6608 -155425.9244 299.0542 -6.6619 32.9899 561881.3172 1.0330 1.0912 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4975000 PRESSURE: 4976000 102.804 18.9756 -31.627 18.9758 36.8117 -100.9 -31.6268 -100.901 -28.296 GPRESSURE: 4976000 135.573 82.6769 -4.3507 -60.8089 61.7597 -57.3886 3.24942 -185.968 15.0454 PRESSAVG: 4976000 31.8161 10.7321 -12.1958 10.7321 -17.2361 5.61501 -12.1959 5.61497 -1.62676 GPRESSAVG: 4976000 31.8571 10.9906 -12.2542 10.5486 -17.1959 6.28848 -11.7257 5.11867 -1.77817 TIMING: 4976000 CPU: 13616.8, 0.0025893/step Wall: 13616.8, 0.0025893/step, 0.017262 hours remaining, 209.015625 MB of memory in use. ENERGY: 4976000 571.4669 1836.6131 1719.8862 99.2996 -212959.5422 18501.3970 0.0000 0.0000 34201.0128 -156029.8666 296.6089 -190230.8794 -155938.1303 297.9190 37.1065 70.7927 561121.2430 4.3177 4.2943 LDB: ============= START OF LOAD BALANCING ============== 13620.9 LDB: ============== END OF LOAD BALANCING =============== 13620.9 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13620.9 LDB: ============= START OF LOAD BALANCING ============== 13621.1 LDB: Largest compute 5786 load 0.025384 is 21.3% of average load 0.119034 LDB: Average compute 0.001352 is 1.1% of average load 0.119034 LDB: TIME 13621.1 LOAD: AVG 0.119034 MAX 0.171252 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.43 MB LDB: TIME 13621.1 LOAD: AVG 0.119034 MAX 0.171252 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.5 MB LDB: TIME 13621.1 LOAD: AVG 0.119034 MAX 0.171252 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.5 MB LDB: ============== END OF LOAD BALANCING =============== 13621.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13621.1 PRESSURE: 4977000 -210.59 118.705 -31.3159 118.705 -86.7617 -65.0078 -31.3155 -65.0079 -448.053 GPRESSURE: 4977000 -145.838 66.9765 -5.03995 182.978 -91.0942 10.3067 -65.3395 -139.572 -400.375 PRESSAVG: 4977000 -9.91592 13.5293 6.93283 13.5293 13.6254 -18.2095 6.93282 -18.2095 1.62282 GPRESSAVG: 4977000 -9.38815 13.2242 6.8286 13.6954 13.0344 -18.6535 6.77738 -17.5653 1.47946 TIMING: 4977000 CPU: 13619.4, 0.0025924/step Wall: 13619.4, 0.0025924/step, 0.0165625 hours remaining, 209.726562 MB of memory in use. ENERGY: 4977000 621.5896 1745.4138 1707.6436 98.2617 -212214.6385 18037.6108 0.0000 0.0000 34356.2815 -155647.8374 297.9555 -190004.1189 -155560.9159 298.1650 -248.4681 -212.4358 561223.9268 1.7774 1.7086 PRESSURE: 4978000 358.333 51.4743 84.5233 51.4746 67.7023 0.440727 84.5231 0.440735 -30.251 GPRESSURE: 4978000 332.161 128.564 48.5738 71.3788 126.713 -91.7417 161.237 22.4563 30.6684 PRESSAVG: 4978000 9.45781 -7.83826 -14.3709 -7.8383 -42.4025 14.4527 -14.3708 14.4527 23.1661 GPRESSAVG: 4978000 8.80748 -7.49092 -13.954 -7.86468 -41.8806 14.3628 -14.7843 14.4624 23.4157 TIMING: 4978000 CPU: 13622, 0.00257937/step Wall: 13622, 0.00257937/step, 0.0157628 hours remaining, 209.726562 MB of memory in use. ENERGY: 4978000 594.0031 1799.3277 1685.7533 107.8345 -212298.0389 18387.6255 0.0000 0.0000 34575.3400 -155148.1547 299.8553 -189723.4947 -155054.3562 299.4564 131.9281 163.1805 561589.5736 -3.2595 -3.2191 PRESSURE: 4979000 281.313 -161.307 -18.5314 -161.307 -172.726 13.6012 -18.5313 13.6007 -145.854 GPRESSURE: 4979000 285.789 -241.66 -27.4589 -163.611 -118.074 47.5073 -46.4538 57.5155 -107.352 PRESSAVG: 4979000 -12.4133 -3.8217 -23.7466 -3.82171 6.08409 14.3331 -23.7467 14.3331 17.6087 GPRESSAVG: 4979000 -12.1392 -4.34162 -23.6624 -3.87982 6.20576 13.852 -23.8484 14.577 17.5276 TIMING: 4979000 CPU: 13624.6, 0.00258151/step Wall: 13624.6, 0.00258151/step, 0.0150588 hours remaining, 209.726562 MB of memory in use. ENERGY: 4979000 600.7870 1769.4250 1746.6419 102.6986 -211937.3938 18128.4194 0.0000 0.0000 34726.5900 -154862.8320 301.1670 -189589.4219 -154775.2985 299.9397 -12.4226 20.1211 562368.7717 3.7598 3.8647 PRESSURE: 4980000 99.3171 79.6788 143.121 79.6796 286.496 -93.2074 143.121 -93.2066 36.4885 GPRESSURE: 4980000 149.405 130.918 84.5222 126.859 305.992 -96.1717 177.218 -77.5846 52.4591 PRESSAVG: 4980000 -14.1081 -14.5777 -29.983 -14.5777 3.29436 13.9425 -29.983 13.9426 -3.34688 GPRESSAVG: 4980000 -14.0706 -14.3203 -30.0308 -14.4255 3.0538 14.0372 -29.8579 14.0201 -3.33739 TIMING: 4980000 CPU: 13627.2, 0.00257929/step Wall: 13627.2, 0.00257929/step, 0.0143294 hours remaining, 209.726562 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: 4980000 605.1444 1805.0774 1714.7804 102.3703 -212384.0247 18288.8454 0.0000 0.0000 34549.2499 -155318.5569 299.6290 -189867.8068 -155229.4001 299.9169 140.7673 169.2856 560014.8873 -4.7202 -4.7847 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 ============== 13631.3 LDB: ============== END OF LOAD BALANCING =============== 13631.3 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13631.3 LDB: ============= START OF LOAD BALANCING ============== 13631.5 LDB: Largest compute 5786 load 0.024311 is 20.4% of average load 0.119049 LDB: Average compute 0.001355 is 1.1% of average load 0.119049 LDB: TIME 13631.5 LOAD: AVG 0.119049 MAX 0.171942 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.168 MB LDB: TIME 13631.5 LOAD: AVG 0.119049 MAX 0.171942 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.191 MB LDB: TIME 13631.5 LOAD: AVG 0.119049 MAX 0.171942 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.191 MB LDB: ============== END OF LOAD BALANCING =============== 13631.5 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13631.6 PRESSURE: 4981000 -98.8986 -32.0001 40.576 -32.0001 -111.318 -25.7454 40.5762 -25.746 -42.1328 GPRESSURE: 4981000 -73.1741 -56.8917 73.2211 21.7901 -122.692 90.6824 -49.3252 -59.5418 39.4613 PRESSAVG: 4981000 2.63798 -14.0455 -5.31994 -14.0455 -13.8137 -2.40608 -5.31993 -2.40609 20.594 GPRESSAVG: 4981000 2.68493 -13.8827 -5.34511 -14.2941 -13.8659 -2.19481 -5.01307 -3.0465 20.6038 TIMING: 4981000 CPU: 13629.8, 0.00268463/step Wall: 13629.8, 0.00268463/step, 0.0141689 hours remaining, 209.320312 MB of memory in use. ENERGY: 4981000 650.9159 1746.8959 1748.3487 114.7330 -212069.3794 18201.9597 0.0000 0.0000 34401.4853 -155205.0410 298.3475 -189606.5262 -155114.9803 299.7375 -84.1166 -52.1349 563810.0130 3.1394 3.1410 PRESSURE: 4982000 -386.976 74.7347 -155.203 74.7344 45.667 18.5905 -155.203 18.5917 -57.1557 GPRESSURE: 4982000 -308.625 54.9629 -90.1659 67.301 38.825 46.3692 -204.013 4.63691 -30.2819 PRESSAVG: 4982000 44.4939 -19.22 -1.85632 -19.22 -40.4 -11.8574 -1.85629 -11.8574 1.67784 GPRESSAVG: 4982000 44.4306 -19.2651 -2.18378 -19.2251 -40.4178 -11.6235 -1.57812 -12.0448 1.53198 TIMING: 4982000 CPU: 13632.4, 0.00257443/step Wall: 13632.4, 0.00257443/step, 0.0128721 hours remaining, 209.523438 MB of memory in use. ENERGY: 4982000 619.3412 1819.0290 1726.7597 96.0447 -212593.2389 18123.3250 0.0000 0.0000 34551.2869 -155657.4524 299.6467 -190208.7393 -155558.8361 298.6761 -132.8216 -100.0272 562715.3215 1.9239 1.8483 PRESSURE: 4983000 -133.674 22.1626 -167.675 22.1625 -106.877 -221.804 -167.676 -221.804 -126.697 GPRESSURE: 4983000 -79.4992 -3.37176 -131.203 26.7404 -84.8874 -105.372 -147.742 -268.818 -107.673 PRESSAVG: 4983000 -9.96257 13.2654 18.931 13.2654 -4.21796 -10.9938 18.931 -10.9938 18.9351 GPRESSAVG: 4983000 -10.0444 13.2989 19.2299 13.4914 -4.14212 -10.7662 18.2451 -11.3266 18.7538 TIMING: 4983000 CPU: 13635, 0.00257826/step Wall: 13635, 0.00257826/step, 0.0121751 hours remaining, 209.523438 MB of memory in use. ENERGY: 4983000 601.8454 1784.8258 1721.2440 105.6846 -212374.0634 18118.1563 0.0000 0.0000 34574.5060 -155467.8014 299.8480 -190042.3074 -155367.7714 298.5517 -122.4160 -90.6867 561226.9100 1.5849 1.5224 PRESSURE: 4984000 -312.393 -23.6275 -27.7288 -23.6276 -31.1807 -87.9255 -27.7288 -87.9264 -31.6334 GPRESSURE: 4984000 -273.898 -45.8709 -15.1521 -39.6354 -39.3456 -127.216 -44.4268 -116.849 28.1122 PRESSAVG: 4984000 51.0595 5.18931 -8.59165 5.1893 -56.8825 -0.396963 -8.59164 -0.397004 3.8899 GPRESSAVG: 4984000 51.41 5.33856 -8.43612 4.71269 -56.8952 -0.893497 -8.91916 0.274933 3.607 TIMING: 4984000 CPU: 13637.6, 0.00258157/step Wall: 13637.6, 0.00258157/step, 0.0114737 hours remaining, 209.523438 MB of memory in use. ENERGY: 4984000 585.9127 1807.8529 1752.5100 95.7404 -212165.6291 18066.1456 0.0000 0.0000 34539.6973 -155317.7701 299.5462 -189857.4675 -155223.9746 299.5156 -125.0692 -95.0438 561077.0977 -0.6444 -0.6261 LDB: ============= START OF LOAD BALANCING ============== 13641.6 LDB: ============== END OF LOAD BALANCING =============== 13641.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13641.6 LDB: ============= START OF LOAD BALANCING ============== 13641.9 LDB: Largest compute 5786 load 0.023317 is 19.6% of average load 0.119055 LDB: Average compute 0.001353 is 1.1% of average load 0.119055 LDB: TIME 13641.9 LOAD: AVG 0.119055 MAX 0.168166 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 209.723 MB LDB: TIME 13641.9 LOAD: AVG 0.119055 MAX 0.168166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: TIME 13641.9 LOAD: AVG 0.119055 MAX 0.168166 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.793 MB LDB: ============== END OF LOAD BALANCING =============== 13641.9 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13641.9 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4985000 WRITING COORDINATES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4985000 -221.647 25.5615 -0.370958 25.5621 164.245 -15.3973 -0.371294 -15.397 -73.3498 GPRESSURE: 4985000 -146.242 14.8597 -66.4648 -6.09549 149.322 8.65516 18.5589 65.8694 -24.5569 PRESSAVG: 4985000 -28.0631 6.23104 18.1647 6.23105 -32.4116 0.745519 18.1647 0.745529 55.6248 GPRESSAVG: 4985000 -28.046 5.94965 17.605 6.30629 -32.5791 1.09502 18.7164 0.284728 55.8102 TIMING: 4985000 CPU: 13640.2, 0.00264831/step Wall: 13640.2, 0.00264831/step, 0.0110346 hours remaining, 209.781250 MB of memory in use. ENERGY: 4985000 614.1534 1800.3628 1726.7269 106.3688 -211941.5820 18066.4570 0.0000 0.0000 34496.3407 -155131.1724 299.1702 -189627.5131 -155042.2441 300.6145 -43.5839 -7.1590 561222.8099 -1.6166 -1.6050 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4985000 WRITING VELOCITIES TO RESTART FILE AT STEP 4985000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4986000 -74.2453 -108.066 101.32 -108.065 243.848 89.9469 101.321 89.9489 -28.4291 GPRESSURE: 4986000 -4.99587 -163.623 -26.4789 -132.994 238.305 116.164 150.371 86.1396 -9.35768 PRESSAVG: 4986000 -52.1983 -17.5887 4.93803 -17.5887 53.4894 -1.93173 4.93805 -1.93174 2.78284 GPRESSAVG: 4986000 -52.0405 -17.5419 5.38876 -17.958 53.5138 -2.1616 4.86367 -1.53692 2.56644 TIMING: 4986000 CPU: 13642.8, 0.00259364/step Wall: 13642.8, 0.00259364/step, 0.0100864 hours remaining, 209.781250 MB of memory in use. ENERGY: 4986000 615.5582 1800.5460 1731.0487 107.1037 -212393.4214 18340.5845 0.0000 0.0000 34364.6194 -155433.9609 298.0278 -189798.5803 -155344.9852 299.5802 47.0578 74.6504 561051.6729 1.3580 1.3466 PRESSURE: 4987000 2.78651 -24.9581 7.50903 -24.9581 -67.3737 -147.797 7.5074 -147.797 -106.238 GPRESSURE: 4987000 49.0888 -20.1596 93.5849 -37.9076 -25.8882 -123.288 -0.43775 -121.436 -97.8595 PRESSAVG: 4987000 4.32317 11.5035 -2.24832 11.5036 6.7823 -23.8423 -2.24833 -23.8423 -17.7488 GPRESSAVG: 4987000 3.96834 11.5205 -2.14697 11.6909 6.91981 -24.1451 -2.8449 -24.0429 -17.5777 TIMING: 4987000 CPU: 13645.4, 0.00257732/step Wall: 13645.4, 0.00257732/step, 0.00930698 hours remaining, 209.781250 MB of memory in use. ENERGY: 4987000 599.6564 1753.3730 1708.4706 105.3156 -212226.4614 18229.0774 0.0000 0.0000 34596.5550 -155234.0134 300.0393 -189830.5684 -155144.7166 299.4678 -56.9417 -24.8863 563144.4495 -2.2145 -2.2298 PRESSURE: 4988000 -4.34849 -5.79036 53.9858 -5.79099 -46.5635 -7.50381 53.985 -7.50436 176.737 GPRESSURE: 4988000 64.082 -27.5193 1.40161 -38.6535 -44.3204 62.3285 151.829 -32.8402 211.532 PRESSAVG: 4988000 12.1125 -16.9902 21.1077 -16.9901 -6.11994 15.2117 21.1077 15.2117 11.0436 GPRESSAVG: 4988000 12.1364 -17.3959 21.0145 -16.7322 -6.12429 15.5699 21.5005 15.1229 10.9069 TIMING: 4988000 CPU: 13648, 0.00258066/step Wall: 13648, 0.00258066/step, 0.0086022 hours remaining, 209.781250 MB of memory in use. ENERGY: 4988000 609.1765 1725.9704 1729.0849 103.8968 -212242.2461 18163.1708 0.0000 0.0000 34637.3442 -155273.6024 300.3930 -189910.9467 -155178.6985 299.7767 41.9418 77.0980 560040.1094 5.6787 5.6397 LDB: ============= START OF LOAD BALANCING ============== 13652 LDB: ============== END OF LOAD BALANCING =============== 13652 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13652 LDB: ============= START OF LOAD BALANCING ============== 13652.3 LDB: Largest compute 5786 load 0.023448 is 19.7% of average load 0.118992 LDB: Average compute 0.001348 is 1.1% of average load 0.118992 LDB: TIME 13652.3 LOAD: AVG 0.118992 MAX 0.168563 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 210.035 MB LDB: TIME 13652.3 LOAD: AVG 0.118992 MAX 0.168563 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: TIME 13652.3 LOAD: AVG 0.118992 MAX 0.168563 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 210.238 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 13652.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13652.3 PRESSURE: 4989000 84.9061 49.0275 70.3956 49.0284 -10.4472 -81.3993 70.3959 -81.3996 -77.2612 GPRESSURE: 4989000 131.918 21.1657 54.8379 78.1596 17.3649 -26.8893 129.738 -99.8757 -43.0379 PRESSAVG: 4989000 23.8165 4.91663 -8.64109 4.91666 -46.2007 17.6161 -8.64108 17.6161 15.0783 GPRESSAVG: 4989000 23.7187 4.85484 -8.59317 4.83947 -46.1759 17.7388 -8.6214 17.0258 15.0868 TIMING: 4989000 CPU: 13650.6, 0.00259692/step Wall: 13650.6, 0.00259692/step, 0.00793504 hours remaining, 209.015625 MB of memory in use. ENERGY: 4989000 580.9409 1776.6322 1710.9173 108.1595 -212583.0253 18289.1621 0.0000 0.0000 34597.9431 -155519.2701 300.0513 -190117.2132 -155420.0717 299.5743 -0.9341 35.4150 560333.4422 -2.4353 -2.4568 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4990000 WRITING COORDINATES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART COORDINATES PRESSURE: 4990000 6.07862 30.9582 49.1344 30.9575 -60.3527 3.60595 49.1344 3.60678 -327.296 GPRESSURE: 4990000 36.452 72.3406 -10.323 48.1268 -64.1871 29.5387 72.8349 27.1465 -246.782 PRESSAVG: 4990000 34.3885 -5.02966 1.55685 -5.02964 -5.49705 8.76191 1.55688 8.76194 -19.8047 GPRESSAVG: 4990000 34.5653 -4.90167 1.36244 -5.11098 -5.48341 8.84261 1.25556 9.46153 -20.1583 TIMING: 4990000 CPU: 13653.6, 0.00307193/step Wall: 13653.6, 0.00307193/step, 0.00853314 hours remaining, 209.218750 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: 4990000 634.7174 1830.4030 1710.9622 95.6131 -212320.3260 18071.1528 0.0000 0.0000 34484.7681 -155492.7094 299.0698 -189977.4776 -155399.2386 299.2237 -127.1900 -91.5055 560174.0947 3.0289 2.9745 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4990000 WRITING VELOCITIES TO RESTART FILE AT STEP 4990000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4991000 -66.11 -28.3927 97.3385 -28.3932 115.165 -237.758 97.3388 -237.759 14.1481 GPRESSURE: 4991000 -5.92027 60.7854 75.3929 -27.859 95.6611 -249.962 69.8112 -159.772 68.8983 PRESSAVG: 4991000 -31.7748 2.58533 0.664615 2.58538 27.6033 -6.99286 0.664624 -6.99285 5.8343 GPRESSAVG: 4991000 -31.9793 3.09554 0.960249 2.53479 27.4861 -7.06311 0.928829 -7.34179 6.02558 TIMING: 4991000 CPU: 13656.4, 0.00275986/step Wall: 13656.4, 0.00275986/step, 0.00689965 hours remaining, 209.218750 MB of memory in use. ENERGY: 4991000 607.3994 1809.2497 1727.7924 110.9880 -212518.1316 18272.4103 0.0000 0.0000 34400.5010 -155589.7908 298.3390 -189990.2918 -155503.1665 299.0921 21.0676 52.8797 560768.5360 0.5543 0.5108 PRESSURE: 4992000 74.1649 25.4642 14.5802 25.4654 -90.8356 -64.0643 14.5801 -64.0663 189.603 GPRESSURE: 4992000 148.175 -29.6059 -19.8537 -4.66457 -87.2654 -78.707 12.0057 -126.633 210.49 PRESSAVG: 4992000 35.7266 -6.72905 -17.7047 -6.72907 12.3484 -31.938 -17.7046 -31.938 -40.3147 GPRESSAVG: 4992000 35.8518 -7.19731 -17.4107 -6.7699 12.2081 -31.8111 -17.8165 -31.7906 -40.102 TIMING: 4992000 CPU: 13659, 0.00258933/step Wall: 13659, 0.00258933/step, 0.00575406 hours remaining, 209.218750 MB of memory in use. ENERGY: 4992000 587.7756 1710.9623 1742.8896 102.0920 -212603.1691 18343.9038 0.0000 0.0000 34521.7001 -155593.8458 299.3901 -190115.5459 -155499.8730 298.1427 57.6442 90.4667 560443.9923 2.5868 2.6526 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 ============== 13663.3 LDB: Largest compute 5786 load 0.025650 is 21.6% of average load 0.119023 LDB: Average compute 0.001352 is 1.1% of average load 0.119023 LDB: TIME 13663.3 LOAD: AVG 0.119023 MAX 0.169487 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.379 MB LDB: TIME 13663.3 LOAD: AVG 0.119023 MAX 0.169487 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: TIME 13663.3 LOAD: AVG 0.119023 MAX 0.169487 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 208.383 MB LDB: ============== END OF LOAD BALANCING =============== 13663.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 13663.3 Info: useSync: 0 useProxySync: 0 PRESSURE: 4993000 -68.2129 -9.04735 46.5731 -9.04752 46.6027 66.9685 46.572 66.9678 -190.558 GPRESSURE: 4993000 15.6516 -92.4204 -4.80975 74.1842 30.8576 25.582 85.3577 7.79667 -162.943 PRESSAVG: 4993000 22.1992 5.01443 -4.94467 5.01439 -6.97524 2.42477 -4.94464 2.42474 -5.94949 GPRESSAVG: 4993000 22.0505 4.61962 -5.37591 5.2734 -6.87261 1.67959 -4.63113 2.36171 -6.0367 TIMING: 4993000 CPU: 13661.6, 0.0026072/step Wall: 13661.6, 0.0026072/step, 0.00506955 hours remaining, 207.480469 MB of memory in use. ENERGY: 4993000 588.5449 1772.8464 1727.9585 95.8807 -212547.1281 18253.8590 0.0000 0.0000 34293.3158 -155814.7227 297.4094 -190108.0385 -155720.9702 298.4475 -70.7229 -38.8113 561233.7701 3.0915 3.0471 PRESSURE: 4994000 77.6554 9.08838 -64.453 9.08818 211.998 154.857 -64.4534 154.857 203.663 GPRESSURE: 4994000 119.202 15.3298 -117.854 -5.69276 246.185 162.941 -25.6346 158.473 215.644 PRESSAVG: 4994000 -5.61141 -11.8387 -7.01469 -11.8387 6.477 13.8765 -7.01471 13.8764 13.4602 GPRESSAVG: 4994000 -5.49449 -11.2954 -7.46939 -12.3836 6.44561 14.6329 -7.14751 13.7432 13.4369 TIMING: 4994000 CPU: 13664.2, 0.00258744/step Wall: 13664.2, 0.00258744/step, 0.0043124 hours remaining, 207.683594 MB of memory in use. ENERGY: 4994000 603.4753 1801.8101 1736.1490 108.4534 -213084.1933 18689.0738 0.0000 0.0000 34331.0804 -155814.1511 297.7369 -190145.2315 -155717.5361 298.3621 164.4386 193.6770 560119.4471 4.7753 4.7960 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 4995000 WRITING COORDINATES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 4995000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 4995000 88.7752 35.9129 33.5032 35.9132 -134.927 83.7705 33.5037 83.7723 -150.748 GPRESSURE: 4995000 117.845 48.9957 -14.6319 62.7641 -69.5172 66.1765 88.6033 118.045 -127.618 PRESSAVG: 4995000 24.7904 2.84659 -40.2253 2.84659 15.6624 -1.57345 -40.2253 -1.57344 -21.2785 GPRESSAVG: 4995000 24.9585 2.71919 -39.548 3.21456 15.747 -1.79329 -40.2716 -0.897284 -21.2122 TIMING: 4995000 CPU: 13666.9, 0.00267473/step Wall: 13666.9, 0.00267473/step, 0.0037149 hours remaining, 207.683594 MB of memory in use. ENERGY: 4995000 576.9912 1753.8120 1719.9121 91.7333 -212413.8066 18166.8495 0.0000 0.0000 34520.5170 -155583.9915 299.3798 -190104.5085 -155490.9603 298.4676 -65.6331 -26.4300 563653.5318 6.3914 6.4978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 4995000 PRESSURE: 4996000 -147.21 40.8187 196.537 40.8183 -451.35 -171.552 196.537 -171.553 -245.655 GPRESSURE: 4996000 -189.157 -27.6871 163.538 74.633 -397.221 -207.073 146.156 -138.092 -174.199 PRESSAVG: 4996000 11.6898 21.2217 1.78132 21.2217 -22.2108 20.7381 1.7813 20.738 11.2353 GPRESSAVG: 4996000 11.5965 21.088 1.67643 21.478 -22.2269 20.3691 1.59093 20.5503 11.3783 TIMING: 4996000 CPU: 13669.5, 0.00258881/step Wall: 13669.5, 0.00258881/step, 0.00287646 hours remaining, 207.683594 MB of memory in use. ENERGY: 4996000 582.6684 1809.1938 1740.5540 100.0348 -211873.0175 17751.7995 0.0000 0.0000 34394.1275 -155494.6394 298.2837 -189888.7669 -155396.0411 298.2171 -281.4049 -253.5256 563314.6954 0.2381 0.2493 LDB: ============= START OF LOAD BALANCING ============== 13673.5 LDB: ============== END OF LOAD BALANCING =============== 13673.5 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13673.5 LDB: ============= START OF LOAD BALANCING ============== 13673.7 LDB: Largest compute 5786 load 0.025064 is 21.1% of average load 0.119046 LDB: Average compute 0.001351 is 1.1% of average load 0.119046 LDB: TIME 13673.7 LOAD: AVG 0.119046 MAX 0.169568 PROXIES: TOTAL 1085 MAXPE 10 MAXPATCH 8 None MEM: 208.891 MB LDB: TIME 13673.7 LOAD: AVG 0.119046 MAX 0.169568 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.094 MB LDB: TIME 13673.7 LOAD: AVG 0.119046 MAX 0.169568 PROXIES: TOTAL 1087 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 209.094 MB LDB: ============== END OF LOAD BALANCING =============== 13673.8 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 13673.8 PRESSURE: 4997000 -135.228 -12.7008 -36.869 -12.7016 -321.121 57.7427 -36.8689 57.741 -297.305 GPRESSURE: 4997000 -113.886 -22.0792 44.0896 -3.03421 -260.914 27.8892 -33.5265 45.2686 -276.245 PRESSAVG: 4997000 16.6967 0.307104 18.6245 0.307082 -8.09519 -34.7784 18.6245 -34.7785 -17.3923 GPRESSAVG: 4997000 16.7591 0.117869 18.4344 0.532725 -8.40519 -34.3014 18.7492 -34.5283 -17.2186 TIMING: 4997000 CPU: 13672, 0.00259428/step Wall: 13672, 0.00259428/step, 0.0021619 hours remaining, 209.660156 MB of memory in use. ENERGY: 4997000 579.0701 1746.9320 1718.0447 97.0899 -212136.7434 18049.2123 0.0000 0.0000 34419.0656 -155527.3286 298.5000 -189946.3943 -155433.3152 298.8585 -251.2181 -217.0148 563201.5210 -2.9303 -2.9549 PRESSURE: 4998000 -173.449 45.7696 -45.8212 45.7698 -183.308 -22.1039 -45.8206 -22.103 -31.6885 GPRESSURE: 4998000 -147.759 131.183 -79.9397 29.1892 -129.868 29.0748 5.96209 -48.9844 -2.86871 PRESSAVG: 4998000 -16.3708 -1.07924 5.40221 -1.07923 -14.7295 10.9727 5.40219 10.9727 34.6538 GPRESSAVG: 4998000 -16.4188 -0.86596 5.15509 -1.48723 -14.5311 10.9875 5.3348 10.8577 34.6615 TIMING: 4998000 CPU: 13674.6, 0.00258235/step Wall: 13674.6, 0.00258235/step, 0.00143464 hours remaining, 209.660156 MB of memory in use. ENERGY: 4998000 600.3774 1706.8085 1719.0149 101.3822 -212324.2411 18238.1170 0.0000 0.0000 34531.9681 -155426.5731 299.4791 -189958.5412 -155340.1683 299.2007 -129.4817 -93.4988 563843.6965 1.1845 1.2372 PRESSURE: 4999000 -109.296 18.3883 -70.2263 18.3886 39.5298 40.2058 -70.2264 40.2055 -58.4098 GPRESSURE: 4999000 -84.5823 37.2852 -99.9884 -52.7038 54.1669 21.2651 -83.8275 134.102 0.178448 PRESSAVG: 4999000 -2.81415 15.2724 -5.52464 15.2724 -2.12752 -7.42903 -5.52466 -7.42909 -1.36471 GPRESSAVG: 4999000 -2.66952 15.2521 -5.19421 15.5831 -2.51404 -7.83425 -5.95377 -7.66294 -1.26915 TIMING: 4999000 CPU: 13677.2, 0.00258483/step Wall: 13677.2, 0.00258483/step, 0.000718008 hours remaining, 209.660156 MB of memory in use. ENERGY: 4999000 573.1668 1802.6843 1727.3697 104.5358 -212148.2964 18312.8092 0.0000 0.0000 34636.3556 -154991.3749 300.3844 -189627.7305 -154894.3054 299.6097 -42.7254 -10.0790 563512.1783 -2.1021 -2.1509 WRITING COORDINATES TO DCD FILE MD.dcd AT STEP 5000000 WRITING COORDINATES TO RESTART FILE AT STEP 5000000 FINISHED WRITING RESTART COORDINATES PRESSURE: 5000000 27.6397 -22.476 -93.1989 -22.4766 36.8841 -132.588 -93.199 -132.587 -13.5786 GPRESSURE: 5000000 51.369 13.0317 -58.1069 -61.2446 83.3995 -170.082 -47.6433 -127.687 11.9699 PRESSAVG: 5000000 -9.64234 -35.0955 -9.034 -35.0955 6.08332 10.2343 -9.03401 10.2343 -7.21296 GPRESSAVG: 5000000 -9.80467 -34.9667 -9.29765 -34.9832 6.28453 10.2424 -8.78753 10.3349 -7.44873 TIMING: 5000000 CPU: 13679.8, 0.0026007/step Wall: 13679.8, 0.0026007/step, 0 hours remaining, 209.660156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 5000000 624.5641 1834.7331 1732.0037 99.9619 -212602.0208 18474.9378 0.0000 0.0000 34501.5340 -155334.2864 299.2152 -189835.8204 -155244.8071 300.2113 16.9817 48.9128 562387.9737 -3.5907 -3.6563 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000000 WRITING VELOCITIES TO RESTART FILE AT STEP 5000000 FINISHED WRITING RESTART VELOCITIES WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 5000000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 5000000 CLOSING COORDINATE DCD FILE MD.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 5000000 ==================================================== WallClock: 13683.553711 CPUTime: 13683.553711 Memory: 209.886719 MB [Partition 0][Node 0] End of program Application 48713750 resources: utime ~2149402s, stime ~33054s, Rss ~218880, inblocks ~405610, outblocks ~7386172