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 9 physical rank 2 will use CUDA device of pe 7 Pe 12 physical rank 5 will use CUDA device of pe 7 Pe 13 physical rank 6 will use CUDA device of pe 7 Pe 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 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 1 physical rank 1 will use CUDA device of pe 4 Pe 6 physical rank 6 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 0.0296591 s CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.1211 MB of memory in use based on /proc/self/stat Info: Configuration file is Equilibration.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: ionConcentration (GBIS) Warning: alphaCutoff (GBIS) Info: EXTENDED SYSTEM FILE Annealing.restart.xsc Info: SIMULATION PARAMETERS: Info: TIMESTEP 2 Info: NUMBER OF STEPS 0 Info: STEPS PER CYCLE 20 Info: PERIODIC CELL BASIS 1 96.0742 0 0 Info: PERIODIC CELL BASIS 2 0 78.4099 0 Info: PERIODIC CELL BASIS 3 0 0 74.1853 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 Annealing.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 Equilibration.dcd Info: DCD FREQUENCY 5000 Info: DCD FIRST STEP 5000 Info: DCD FILE WILL CONTAIN UNIT CELL DATA Info: XST FILENAME Equilibration.xst Info: XST FREQUENCY 5000 Info: NO VELOCITY DCD OUTPUT Info: NO FORCE DCD OUTPUT Info: OUTPUT FILENAME Equilibration Info: RESTART FILENAME Equilibration.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: HARMONIC CONSTRAINTS ACTIVE Info: HARMONIC CONS EXP 2 Info: HARMONIC CONS SCALING 2 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 1.97269e-05 1.97269e-05 1.97269e-05 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 1475338608 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 Annealing.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: 1.30504 Info: Reading pdb file HIVprotease_without_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.207844 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: 794 CONSTRAINTS 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 = 1.03661 g/cm^3 Info: ATOM DENSITY = 0.102364 atoms/A^3 Info: ***************************** Info: Reading from binary file Annealing.restart.coor Info: Info: Entering startup at 3.52459 s, 151.316 MB of memory in use Info: Startup phase 0 took 0.000308677 s, 151.344 MB of memory in use Info: ADDED 71306 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0942507 s, 162.168 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 0.0102841 s, 167.508 MB of memory in use Info: Startup phase 3 took 0.000229063 s, 167.766 MB of memory in use Info: Startup phase 4 took 0.00148829 s, 169.742 MB of memory in use Info: Startup phase 5 took 0.000227779 s, 169.965 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 Annealing.restart.vel Info: REMOVING COM VELOCITY -0.00626659 0.0321484 0.0473736 Info: LARGEST PATCH (77) HAS 378 ATOMS Info: TORUS A SIZE 24 USING 17 Info: TORUS B SIZE 24 USING 2 3 Info: TORUS C SIZE 24 USING 16 17 18 19 20 Info: TORUS MINIMAL MESH SIZE IS 1 BY 2 BY 5 Info: Placed 100% of base nodes on same physical node as patch Info: Startup phase 6 took 0.0519351 s, 174.996 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 0.689498 s, 175.266 MB of memory in use Info: Startup phase 8 took 0.00286741 s, 173.895 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.032999 s, 174.312 MB of memory in use Info: CREATING 6430 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 4 remote patches for pe 4 Pe 5 hosts 0 local and 4 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 3 hosts 0 local and 11 remote patches for pe 4 Pe 6 hosts 0 local and 8 remote patches for pe 4 Pe 2 hosts 0 local and 5 remote patches for pe 4 Pe 12 hosts 0 local and 5 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 8 hosts 0 local and 10 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 11 hosts 0 local and 8 remote patches for pe 7 Info: Startup phase 10 took 0.0284199 s, 179.078 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 0.00041039 s, 179.211 MB of memory in use Info: Startup phase 12 took 0.00011005 s, 179.211 MB of memory in use Info: Finished startup at 4.43762 s, 179.219 MB of memory in use TCL: Running for 500000 steps Pe 7 has 0 local and 42 remote patches and 0 local and 207 remote computes. Pe 4 has 0 local and 42 remote patches and 0 local and 161 remote computes. PRESSURE: 0 -10.6329 27.9166 205.885 59.9879 -60.1768 209.582 284.033 219.53 -225.188 GPRESSURE: 0 -19.222 -89.5129 189.823 83.1262 -54.3646 192.346 240.719 192.494 -125.965 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 595.0117 1698.0668 1749.2168 99.3266 -213615.4459 18318.3108 112.4861 0.0000 33943.6695 -157099.3575 294.3771 -191043.0270 -157008.7131 294.3771 -98.6658 -66.5172 558850.3747 -98.6658 -66.5172 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 4.52023 LDB: ============== END OF LOAD BALANCING =============== 4.52044 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.52218 LDB: ============= START OF LOAD BALANCING ============== 4.76617 LDB: Largest compute 5841 load 0.016311 is 17.1% of average load 0.095422 LDB: Average compute 0.001100 is 1.2% of average load 0.095422 LDB: Partitioning computes with target load 0.009542 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.016311 LDB: ============== END OF LOAD BALANCING =============== 4.77092 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 4.77561 Info: Initial time: 140 CPUs 0.00314214 s/step 0.0181837 days/ns 191.734 MB memory LDB: ============= START OF LOAD BALANCING ============== 4.82792 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 4.82807 LDB: =============== DONE WITH MIGRATION ================ 4.8297 LDB: ============= START OF LOAD BALANCING ============== 5.0368 LDB: Largest compute 5841 load 0.015073 is 15.7% of average load 0.095872 LDB: Average compute 0.001076 is 1.1% of average load 0.095872 LDB: TIME 5.04056 LOAD: AVG 0.0958723 MAX 0.16773 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 189.531 MB LDB: TIME 5.042 LOAD: AVG 0.0958723 MAX 0.134038 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 TorusLB MEM: 189.762 MB LDB: ============== END OF LOAD BALANCING =============== 5.0455 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.05038 Info: Initial time: 140 CPUs 0.0025889 s/step 0.0149821 days/ns 191.949 MB memory LDB: ============= START OF LOAD BALANCING ============== 5.30943 LDB: Largest compute 5788 load 0.018706 is 15.3% of average load 0.121882 LDB: Average compute 0.001350 is 1.1% of average load 0.121882 LDB: TIME 5.31301 LOAD: AVG 0.121882 MAX 0.167422 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 192.668 MB LDB: TIME 5.31331 LOAD: AVG 0.121882 MAX 0.167422 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 192.816 MB LDB: TIME 5.3134 LOAD: AVG 0.121882 MAX 0.167422 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 192.816 MB LDB: ============== END OF LOAD BALANCING =============== 5.31535 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.31982 Info: Initial time: 140 CPUs 0.00258953 s/step 0.0149857 days/ns 193.836 MB memory LDB: ============= START OF LOAD BALANCING ============== 5.5789 LDB: Largest compute 5788 load 0.018315 is 15.3% of average load 0.119718 LDB: Average compute 0.001339 is 1.1% of average load 0.119718 LDB: TIME 5.58243 LOAD: AVG 0.119718 MAX 0.167046 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 194.352 MB LDB: TIME 5.58273 LOAD: AVG 0.119718 MAX 0.167046 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 194.5 MB LDB: TIME 5.58282 LOAD: AVG 0.119718 MAX 0.167046 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 194.5 MB LDB: ============== END OF LOAD BALANCING =============== 5.58475 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 5.58901 Info: Benchmark time: 140 CPUs 0.00258846 s/step 0.0149795 days/ns 194.328 MB memory Info: Benchmark time: 140 CPUs 0.00256432 s/step 0.0148398 days/ns 194.469 MB memory Info: Benchmark time: 140 CPUs 0.00255748 s/step 0.0148002 days/ns 194.469 MB memory Info: Benchmark time: 140 CPUs 0.00256049 s/step 0.0148177 days/ns 194.469 MB memory Info: Benchmark time: 140 CPUs 0.002572 s/step 0.0148842 days/ns 194.469 MB memory Info: Benchmark time: 140 CPUs 0.00256844 s/step 0.0148637 days/ns 194.469 MB memory PRESSURE: 1000 -121.023 53.0093 -107.11 209.575 135.54 -123.15 60.7905 -122.77 -31.5031 GPRESSURE: 1000 -153.434 26.3635 -30.4184 208.706 195.526 -90.1728 37.3691 -67.7531 47.2283 PRESSAVG: 1000 16.6812 -0.885393 -15.9174 -24.6917 0.514504 3.82248 16.5735 25.1411 2.88341 GPRESSAVG: 1000 16.6985 -0.814936 -16.036 -24.2431 0.417288 4.09767 16.621 25.5494 3.08083 TIMING: 1000 CPU: 2.72405, 0.00267723/step Wall: 2.72405, 0.00267723/step, 0.371093 hours remaining, 194.468750 MB of memory in use. ENERGY: 1000 579.4519 1678.7055 1788.2401 103.5203 -213642.4474 18600.0308 117.1946 0.0000 34033.7341 -156741.5701 295.1582 -190775.3043 -156651.5152 294.5697 -5.6618 29.7736 559848.1572 6.6930 6.7322 PRESSURE: 2000 74.4798 72.7951 -40.5945 127.324 -149.564 -64.1368 72.5337 -143.474 -132.641 GPRESSURE: 2000 97.0943 74.5616 -101.897 171.093 -70.7993 49.2618 201.683 -237.53 -134.426 PRESSAVG: 2000 44.5152 5.84176 -9.62269 39.9824 -22.9416 14.3103 -21.3004 11.0076 -21.6781 GPRESSAVG: 2000 44.4955 5.67415 -9.52166 40.0622 -23.0165 14.2119 -21.1455 10.6616 -21.4895 TIMING: 2000 CPU: 5.29813, 0.00257408/step Wall: 5.29813, 0.00257408/step, 0.356082 hours remaining, 194.679688 MB of memory in use. ENERGY: 2000 570.2184 1741.7802 1777.4207 95.0329 -213040.4308 18398.6477 117.3602 0.0000 34621.5646 -155718.4061 300.2562 -190339.9707 -155627.6554 296.1839 -69.2419 -36.0438 560691.7153 -0.0348 -0.0035 PRESSURE: 3000 110.326 13.2221 38.4674 15.3541 417.65 2.24619 202.253 -29.8186 145.417 GPRESSURE: 3000 176.991 42.2727 25.9119 -64.1265 428.798 -13.7503 242.081 -4.31741 155.166 PRESSAVG: 3000 -1.16594 -9.44103 -25.0767 -24.9811 -1.72266 -14.9347 9.14494 -9.6911 -1.68039 GPRESSAVG: 3000 -1.1367 -8.8305 -25.2202 -25.2782 -1.75162 -15.2129 9.63769 -9.12256 -1.83541 TIMING: 3000 CPU: 7.86435, 0.00256621/step Wall: 7.86435, 0.00256621/step, 0.35428 hours remaining, 194.992188 MB of memory in use. ENERGY: 3000 552.5966 1717.6627 1762.5393 96.5013 -212772.0871 18459.9532 118.3239 0.0000 34233.7985 -155830.7115 296.8933 -190064.5101 -155737.1165 297.8765 224.4642 253.6517 560600.0463 -1.5230 -1.5746 PRESSURE: 4000 211.162 -46.4407 -120.462 91.8339 -191.967 58.4806 -108.64 -43.9237 -167.77 GPRESSURE: 4000 208.51 -64.7171 15.9453 168.92 -129.141 65.7362 -171.088 -34.27 -131.959 PRESSAVG: 4000 0.976239 7.68938 -6.76538 3.64813 -21.5365 -7.37075 6.56616 -32.974 22.1836 GPRESSAVG: 4000 1.07992 7.54797 -6.83726 3.48963 -21.5219 -7.01048 6.30516 -33.2818 22.2773 TIMING: 4000 CPU: 10.4395, 0.0025752/step Wall: 10.4395, 0.0025752/step, 0.354805 hours remaining, 195.000000 MB of memory in use. ENERGY: 4000 549.4250 1770.4891 1767.2416 102.8642 -212205.0999 18125.0540 119.3809 0.0000 34445.4882 -155325.1568 298.7291 -189770.6450 -155231.7696 298.7849 -49.5250 -17.5299 561536.5855 0.5411 0.6118 LDB: ============= START OF LOAD BALANCING ============== 15.6162 LDB: ============== END OF LOAD BALANCING =============== 15.6164 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.6183 LDB: ============= START OF LOAD BALANCING ============== 15.8761 LDB: Largest compute 5841 load 0.019005 is 16.0% of average load 0.118528 LDB: Average compute 0.001333 is 1.1% of average load 0.118528 LDB: TIME 15.8795 LOAD: AVG 0.118528 MAX 0.168523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 195.773 MB LDB: TIME 15.8798 LOAD: AVG 0.118528 MAX 0.168523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 195.773 MB LDB: TIME 15.8799 LOAD: AVG 0.118528 MAX 0.168523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 195.773 MB LDB: ============== END OF LOAD BALANCING =============== 15.8819 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 15.8863 PRESSURE: 5000 -220.19 -44.51 81.1586 22.5189 -35.0752 106.372 192.506 65.2371 187.243 GPRESSURE: 5000 -155.789 21.2474 89.509 -96.5638 -59.8914 54.8519 211.881 66.3871 243.428 PRESSAVG: 5000 43.411 -29.0164 -18.4521 -24.3217 -31.619 7.95495 0.563051 19.3132 -17.8152 GPRESSAVG: 5000 43.3579 -28.9822 -18.5271 -23.7993 -31.7959 7.70981 0.760446 19.2585 -17.62 TIMING: 5000 CPU: 13.0348, 0.00259525/step Wall: 13.0348, 0.00259525/step, 0.356846 hours remaining, 197.574219 MB of memory in use. ENERGY: 5000 570.0489 1706.8819 1772.7846 117.8978 -212160.3403 18175.1336 126.0421 0.0000 34511.0140 -155180.5373 299.2974 -189691.5513 -155082.4515 299.1921 -22.6743 9.2490 560337.0963 -2.0077 -2.0193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 OPENING COORDINATE DCD FILE WRITING COORDINATES TO DCD FILE Equilibration.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, 197.758 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.004 seconds, 197.930 MB of memory in use PRESSURE: 6000 -269.394 67.3105 193.044 68.1446 153.906 220.381 53.3661 202.854 -242.332 GPRESSURE: 6000 -269.927 27.5559 140.999 47.1534 167.334 263.094 79.3264 148.785 -157.295 PRESSAVG: 6000 -1.83107 -14.5265 25.7849 -23.1295 14.7383 0.661271 29.3438 -10.6825 -10.4828 GPRESSAVG: 6000 -2.17959 -14.4406 25.8866 -22.9675 14.8899 0.563763 28.9646 -10.0892 -10.2691 TIMING: 6000 CPU: 15.6304, 0.00259556/step Wall: 15.6304, 0.00259556/step, 0.356168 hours remaining, 197.933594 MB of memory in use. ENERGY: 6000 592.8245 1747.1564 1798.0944 103.0674 -211840.1660 18111.5840 114.7440 0.0000 34470.4274 -154902.2680 298.9454 -189372.6953 -154815.2160 299.6463 -119.2733 -86.6293 562774.8911 0.8082 0.8137 PRESSURE: 7000 72.0676 99.1869 -145.435 117.416 -85.2343 82.9294 -84.655 51.2523 23.1568 GPRESSURE: 7000 127.74 123.804 -37.2276 123.137 -70.3154 110.413 -89.9152 -46.7421 45.2849 PRESSAVG: 7000 13.2504 0.42658 27.5922 0.315568 4.62582 6.89172 11.1735 -14.3633 -18.4538 GPRESSAVG: 7000 13.4601 0.291081 27.5844 0.169233 4.46682 6.86416 11.3516 -14.7361 -18.3887 TIMING: 7000 CPU: 18.2005, 0.00257018/step Wall: 18.2005, 0.00257018/step, 0.351972 hours remaining, 197.933594 MB of memory in use. ENERGY: 7000 619.6808 1784.0205 1811.4768 100.3053 -212393.2810 18382.8188 107.3791 0.0000 34403.8836 -155183.7161 298.3683 -189587.5997 -155093.9573 299.8396 3.3300 34.2364 562521.9454 -0.1925 -0.1539 PRESSURE: 8000 80.4578 -19.2747 257.601 16.1529 -46.442 186.429 194.893 158.494 21.8402 GPRESSURE: 8000 47.3619 98.954 206.337 -76.3824 -27.9557 98.2955 149.635 209.643 125.596 PRESSAVG: 8000 -10.2243 -4.64663 31.1036 -32.8133 16.004 -8.14076 46.4751 -7.72769 -0.221453 GPRESSAVG: 8000 -10.1622 -4.75513 31.2109 -32.7689 16.0995 -8.77659 46.0673 -7.5298 -0.677762 TIMING: 8000 CPU: 20.7711, 0.00257055/step Wall: 20.7711, 0.00257055/step, 0.351309 hours remaining, 197.933594 MB of memory in use. ENERGY: 8000 614.0175 1720.9509 1778.3473 105.6941 -212177.7933 18152.6806 112.9315 0.0000 34383.0272 -155310.1441 298.1874 -189693.1714 -155212.4526 298.9811 18.6187 48.3340 561356.4034 1.8528 1.7532 LDB: ============= START OF LOAD BALANCING ============== 25.9469 LDB: ============== END OF LOAD BALANCING =============== 25.9471 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 25.9488 LDB: ============= START OF LOAD BALANCING ============== 26.2074 LDB: Largest compute 5788 load 0.018396 is 15.5% of average load 0.118760 LDB: Average compute 0.001333 is 1.1% of average load 0.118760 LDB: TIME 26.2112 LOAD: AVG 0.11876 MAX 0.170576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 199.27 MB LDB: TIME 26.2116 LOAD: AVG 0.11876 MAX 0.170576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.301 MB LDB: TIME 26.2117 LOAD: AVG 0.11876 MAX 0.170576 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.301 MB LDB: ============== END OF LOAD BALANCING =============== 26.2137 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 26.218 PRESSURE: 9000 -52.1907 -164.424 -175.295 -203.859 116.465 -122.8 -171.861 -185.702 -31.7748 GPRESSURE: 9000 -11.1311 -165.672 -176.303 -196.072 119.695 -129.411 -210.54 -285.931 38.5695 PRESSAVG: 9000 -1.17144 -7.55479 -27.1391 0.870453 19.5115 -2.71272 2.33143 -18.7268 7.68217 GPRESSAVG: 9000 -1.41739 -7.47811 -27.0466 1.03884 19.5867 -2.63137 2.15264 -18.8034 7.86797 TIMING: 9000 CPU: 23.3671, 0.00259601/step Wall: 23.3671, 0.00259601/step, 0.354066 hours remaining, 199.460938 MB of memory in use. ENERGY: 9000 640.2627 1743.4363 1768.7757 97.3762 -212448.2256 18553.6194 113.2735 0.0000 34397.7508 -155133.7310 298.3151 -189531.4818 -155052.0823 299.5617 10.8331 49.0444 563701.0841 8.6741 8.6791 PRESSURE: 10000 125.336 128.257 69.5969 119.596 103.189 23.2971 24.8686 57.105 -203.201 GPRESSURE: 10000 96.3087 138.707 174.099 113.91 185.156 2.15346 24.85 85.0174 -154.71 PRESSAVG: 10000 25.5428 37.8654 -19.8025 11.153 15.5942 -4.90389 -7.23722 8.73322 -50.5509 GPRESSAVG: 10000 25.5523 37.9677 -19.7453 11.1988 15.6307 -4.88182 -6.5245 8.81163 -50.5986 TIMING: 10000 CPU: 25.9404, 0.00257332/step Wall: 25.9404, 0.00257332/step, 0.350258 hours remaining, 199.460938 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: 10000 565.3207 1729.7349 1796.6442 96.6137 -212599.9222 18275.6975 121.8037 0.0000 34481.3700 -155532.7375 299.0403 -190014.1074 -155450.3666 299.5146 8.4413 42.2517 562508.4834 -3.1380 -3.1386 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 10000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 10000 WRITING COORDINATES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART COORDINATES The last position output (seq=10000) takes 0.039 seconds, 199.461 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=10000) takes 0.004 seconds, 199.586 MB of memory in use PRESSURE: 11000 -219.605 31.2602 28.9097 -31.2485 55.9255 -43.5115 55.7297 -94.5398 -93.2871 GPRESSURE: 11000 -248.99 17.695 -10.315 13.1249 76.8687 -101.898 117.702 -103.155 10.2555 PRESSAVG: 11000 16.6732 1.33642 2.72136 -6.59453 10.2261 8.25802 43.6618 -6.78667 -39.055 GPRESSAVG: 11000 16.7014 1.35133 2.27986 -6.85324 9.99596 9.08934 43.6462 -7.42543 -38.9802 TIMING: 11000 CPU: 28.7429, 0.00280244/step Wall: 28.7429, 0.00280244/step, 0.380665 hours remaining, 199.574219 MB of memory in use. ENERGY: 11000 577.2728 1781.2895 1792.2434 101.8093 -212785.9484 18238.1355 109.2033 0.0000 34708.8897 -155477.1050 301.0135 -190185.9947 -155380.9544 297.8713 -85.6556 -53.9553 559052.2350 -4.0519 -4.0943 PRESSURE: 12000 63.8684 137.588 208.783 124.087 175.545 221.802 244.782 133.712 -13.0164 GPRESSURE: 12000 40.5976 88.7848 250.641 153.093 223.527 215.215 154.013 147.992 65.2076 PRESSAVG: 12000 -10.477 -9.15032 7.75787 -21.7833 -5.03092 -12.7003 -15.7197 -28.9533 20.942 GPRESSAVG: 12000 -10.4418 -8.6891 8.33985 -21.6897 -4.90801 -13.3479 -15.9434 -28.2388 20.6257 TIMING: 12000 CPU: 31.3102, 0.00256735/step Wall: 31.3102, 0.00256735/step, 0.348019 hours remaining, 199.558594 MB of memory in use. ENERGY: 12000 582.9816 1823.7333 1782.5570 100.9404 -212371.7551 18210.5172 120.3347 0.0000 34603.9425 -155146.7484 300.1033 -189750.6909 -155051.2935 299.6319 75.4657 109.7774 560025.7177 1.8114 1.7586 LDB: ============= START OF LOAD BALANCING ============== 36.4842 LDB: ============== END OF LOAD BALANCING =============== 36.4844 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36.486 LDB: ============= START OF LOAD BALANCING ============== 36.7449 LDB: Largest compute 5841 load 0.018088 is 15.2% of average load 0.118867 LDB: Average compute 0.001336 is 1.1% of average load 0.118867 LDB: TIME 36.7483 LOAD: AVG 0.118867 MAX 0.168986 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 198.668 MB LDB: TIME 36.7487 LOAD: AVG 0.118867 MAX 0.168986 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 198.668 MB LDB: TIME 36.7487 LOAD: AVG 0.118867 MAX 0.168986 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 198.668 MB LDB: ============== END OF LOAD BALANCING =============== 36.7506 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 36.755 PRESSURE: 13000 -83.6358 -7.12759 131.332 56.7991 209.875 -128.849 135.708 -169.438 -76.3818 GPRESSURE: 13000 -76.6845 -13.5288 48.3202 45.4974 233.622 -89.4535 114.635 -121.694 2.37267 PRESSAVG: 13000 18.4623 8.08628 11.0298 -8.29318 33.9799 -9.79731 30.0466 -19.2115 -47.0628 GPRESSAVG: 13000 18.0346 7.66386 10.6967 -8.05624 33.8722 -9.61389 29.9292 -19.4595 -46.7098 TIMING: 13000 CPU: 33.8942, 0.00258397/step Wall: 33.8942, 0.00258397/step, 0.349554 hours remaining, 198.667969 MB of memory in use. ENERGY: 13000 611.7576 1746.9489 1776.2775 103.8349 -212505.9365 18288.0066 105.0403 0.0000 34417.7682 -155456.3025 298.4887 -189874.0707 -155356.8562 298.6353 16.6191 53.1032 561686.6943 1.7931 1.7323 PRESSURE: 14000 -17.105 185.343 -177.504 162.692 86.8378 180.684 -210.884 186.361 84.0364 GPRESSURE: 14000 -28.5315 77.1006 -151.535 74.8077 136.828 197.76 -205.866 164.745 141.101 PRESSAVG: 14000 23.6722 1.54997 10.4895 7.31599 -1.34473 15.3462 1.74309 6.72633 -18.6737 GPRESSAVG: 14000 24.1184 1.65588 10.3409 7.2645 -1.66124 15.2735 1.96442 6.73103 -18.6958 TIMING: 14000 CPU: 36.4666, 0.00257238/step Wall: 36.4666, 0.00257238/step, 0.347271 hours remaining, 198.667969 MB of memory in use. ENERGY: 14000 574.1787 1747.9464 1765.8781 100.5486 -212797.4243 18432.9981 102.2159 0.0000 34700.0874 -155373.5711 300.9372 -190073.6585 -155279.1809 298.4690 51.2564 83.1324 560296.1048 1.2179 1.2538 PRESSURE: 15000 386.023 -110.936 -196.019 -56.8619 133.663 9.16043 -174.857 -9.97621 13.803 GPRESSURE: 15000 373.044 -94.2534 -168.1 -87.5681 186.997 60.7366 -113.695 -53.5691 77.237 PRESSAVG: 15000 -21.7589 25.0194 5.79992 19.1631 8.40582 0.372117 20.9823 8.16858 10.5183 GPRESSAVG: 15000 -21.8687 24.8524 6.25733 19.0302 8.58629 0.576561 21.415 7.95047 10.4413 TIMING: 15000 CPU: 39.0385, 0.00257196/step Wall: 39.0385, 0.00257196/step, 0.3465 hours remaining, 198.667969 MB of memory in use. ENERGY: 15000 576.3393 1763.4567 1751.3528 105.5984 -212681.0002 18402.2835 105.5209 0.0000 34624.4322 -155352.0164 300.2810 -189976.4486 -155260.7019 298.6767 177.8295 212.4261 560053.7561 -0.9449 -0.9470 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 15000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 15000 WRITING COORDINATES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART COORDINATES The last position output (seq=15000) takes 0.010 seconds, 198.668 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 15000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=15000) takes 0.005 seconds, 198.793 MB of memory in use PRESSURE: 16000 -184.857 144.67 40.6992 201.311 130.727 -32.8243 -88.8342 -11.5219 -37.4381 GPRESSURE: 16000 -141.59 210.311 98.527 205.663 149.958 -8.10222 -165.09 -62.6485 -3.06598 PRESSAVG: 16000 -56.1236 22.2355 5.17659 -17.8203 17.8783 -15.2647 -16.802 -21.1041 31.8828 GPRESSAVG: 16000 -56.2111 22.0954 4.91754 -17.6309 17.798 -15.3956 -17.4108 -20.4436 31.8955 TIMING: 16000 CPU: 41.6289, 0.00259034/step Wall: 41.6289, 0.00259034/step, 0.348257 hours remaining, 198.792969 MB of memory in use. ENERGY: 16000 608.8512 1810.5753 1786.5354 93.0674 -212458.9267 18191.8714 99.6675 0.0000 34587.8312 -155280.5273 299.9636 -189868.3585 -155186.3985 298.5984 -30.5230 1.7673 562259.8213 -2.1208 -2.1725 LDB: ============= START OF LOAD BALANCING ============== 46.8065 LDB: ============== END OF LOAD BALANCING =============== 46.8067 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 46.8085 LDB: ============= START OF LOAD BALANCING ============== 47.0671 LDB: Largest compute 5788 load 0.018139 is 15.2% of average load 0.119049 LDB: Average compute 0.001335 is 1.1% of average load 0.119049 LDB: TIME 47.0707 LOAD: AVG 0.119049 MAX 0.168561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 198.668 MB LDB: TIME 47.0711 LOAD: AVG 0.119049 MAX 0.168561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 198.875 MB LDB: TIME 47.0712 LOAD: AVG 0.119049 MAX 0.168561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 198.875 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 47.0732 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 47.0775 Info: useSync: 0 useProxySync: 0 PRESSURE: 17000 -14.468 -147.709 -79.8462 -155.117 19.7275 -41.6848 -172.708 -29.4323 -25.6681 GPRESSURE: 17000 24.8525 -200.412 -52.8746 -145.613 66.2716 0.0288505 -55.5839 -42.8145 -24.8646 PRESSAVG: 17000 -8.34535 -22.2156 -31.6663 17.4647 22.1947 -45.6483 -8.9931 -12.6121 -13.4831 GPRESSAVG: 17000 -8.05842 -22.0206 -31.7817 17.6111 22.1489 -45.5255 -8.75865 -13.1564 -13.894 TIMING: 17000 CPU: 44.2204, 0.00259155/step Wall: 44.2204, 0.00259155/step, 0.347699 hours remaining, 199.464844 MB of memory in use. ENERGY: 17000 580.0871 1783.9484 1789.8715 95.2886 -212248.0279 18187.2136 111.9809 0.0000 34538.0953 -155161.5425 299.5323 -189699.6378 -155070.8547 299.2484 -6.8029 22.0865 562218.3978 0.1221 0.0655 PRESSURE: 18000 -203.589 -14.2835 37.4694 -21.8519 -233.374 51.7959 -34.801 59.3582 -195.201 GPRESSURE: 18000 -122.041 49.2154 43.3322 -114.21 -186.707 35.2467 -19.3152 97.5308 -223.778 PRESSAVG: 18000 31.9015 1.6484 8.23834 -8.89707 -15.0416 -10.9565 2.56072 -8.83777 -11.8362 GPRESSAVG: 18000 31.8458 1.53443 8.63316 -9.07426 -14.8569 -10.932 2.49209 -8.49251 -11.7757 TIMING: 18000 CPU: 46.7975, 0.0025771/step Wall: 46.7975, 0.0025771/step, 0.345045 hours remaining, 199.464844 MB of memory in use. ENERGY: 18000 595.5644 1773.6462 1779.2491 111.7092 -212184.8210 18026.6461 110.5909 0.0000 34743.4006 -155044.0146 301.3128 -189787.4152 -154949.3114 299.7474 -210.7211 -177.5088 561251.0390 1.6746 1.7378 PRESSURE: 19000 -99.6537 -245.433 -156.576 -141.809 33.3427 -277.386 -219.584 -261.259 -15.2556 GPRESSURE: 19000 -41.6803 -265.142 -94.4718 -148.431 49.6422 -246.667 -207.822 -290.776 9.36166 PRESSAVG: 19000 26.1407 -29.6097 33.3592 6.24519 -28.6806 -14.0136 33.143 29.9672 11.4158 GPRESSAVG: 19000 26.2165 -29.4928 33.1224 6.64037 -28.7051 -14.1347 33.3969 29.6525 11.4206 TIMING: 19000 CPU: 49.3851, 0.00258759/step Wall: 49.3851, 0.00258759/step, 0.345731 hours remaining, 199.464844 MB of memory in use. ENERGY: 19000 616.5823 1773.5129 1778.6844 96.2242 -212159.7730 18268.6893 115.8744 0.0000 34447.7695 -155062.4360 298.7489 -189510.2055 -154964.0034 299.2097 -27.1889 5.7745 561999.5761 2.9586 2.9773 PRESSURE: 20000 -132.341 7.8928 135.098 -145.896 -180.711 41.8269 167.36 70.9447 -91.3734 GPRESSURE: 20000 -111.738 -9.56033 118.077 -162.528 -164.943 -8.7637 168.697 85.2003 -25.9713 PRESSAVG: 20000 35.7173 -19.8122 57.807 -7.02882 -30.1188 -8.78458 30.5305 4.63883 15.8369 GPRESSAVG: 20000 35.5496 -20.0439 57.4927 -7.02148 -30.1367 -8.92998 30.0996 4.95737 16.0666 TIMING: 20000 CPU: 51.9608, 0.00257574/step Wall: 51.9608, 0.00257574/step, 0.343432 hours remaining, 199.464844 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: 20000 591.4975 1758.5294 1777.7199 110.3105 -212348.8481 18093.0976 100.7878 0.0000 34481.8361 -155435.0692 299.0444 -189916.9053 -155342.7237 298.9294 -134.8086 -100.8841 561173.6951 7.1451 7.1598 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 20000 WRITING COORDINATES TO DCD FILE Equilibration.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, 199.465 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 20000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=20000) takes 0.004 seconds, 199.590 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 57.1545 LDB: ============== END OF LOAD BALANCING =============== 57.1547 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57.1562 LDB: ============= START OF LOAD BALANCING ============== 57.4153 LDB: Largest compute 5788 load 0.017999 is 15.1% of average load 0.118935 LDB: Average compute 0.001335 is 1.1% of average load 0.118935 LDB: TIME 57.4188 LOAD: AVG 0.118935 MAX 0.170179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 197.984 MB LDB: TIME 57.4191 LOAD: AVG 0.118935 MAX 0.170179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 197.984 MB LDB: TIME 57.4192 LOAD: AVG 0.118935 MAX 0.170179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 197.984 MB LDB: ============== END OF LOAD BALANCING =============== 57.4212 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 57.4256 PRESSURE: 21000 12.8894 76.9939 167.385 -60.9838 373.247 -117.308 201.227 -14.1139 -95.3208 GPRESSURE: 21000 31.288 67.5463 109.199 -8.44443 431.188 -139.359 249.898 -46.7983 -68.5999 PRESSAVG: 21000 15.7958 8.04755 30.4833 -37.8936 -9.00212 25.1649 32.4553 23.0508 -8.36327 GPRESSAVG: 21000 16.0402 8.11189 30.3052 -38.093 -8.70101 25.4141 32.7666 22.6663 -8.71498 TIMING: 21000 CPU: 54.5774, 0.00261658/step Wall: 54.5774, 0.00261658/step, 0.348151 hours remaining, 200.042969 MB of memory in use. ENERGY: 21000 593.2071 1762.7646 1775.3296 94.5912 -212557.0068 18480.0369 113.0906 0.0000 34444.5796 -155293.4072 298.7213 -189737.9868 -155199.3819 298.8354 96.9385 131.2921 561393.7918 -0.5232 -0.4586 PRESSURE: 22000 -281.172 189.013 174.519 176.248 -88.5453 -3.11116 183.45 16.9144 -271.366 GPRESSURE: 22000 -271.169 115.09 204.481 162.888 -22.8253 -38.6896 132.157 43.5968 -253.755 PRESSAVG: 22000 -12.0619 23.4198 2.94238 14.0046 -7.07237 -24.8312 24.2314 -8.20036 0.123779 GPRESSAVG: 22000 -12.0957 23.9007 3.27165 14.1372 -7.0672 -25.1353 24.0071 -7.85733 -0.0714597 TIMING: 22000 CPU: 57.1602, 0.00258274/step Wall: 57.1602, 0.00258274/step, 0.342931 hours remaining, 200.042969 MB of memory in use. ENERGY: 22000 554.9857 1759.9179 1757.7832 94.6814 -212054.9717 17950.9669 105.6790 0.0000 34271.4686 -155559.4889 297.2199 -189830.9575 -155465.4869 298.3321 -213.6943 -182.5833 562756.7981 -6.3368 -6.4115 PRESSURE: 23000 -295.407 76.1527 61.0421 60.7426 -60.9948 -99.0948 125.336 -75.5954 -58.7823 GPRESSURE: 23000 -218.866 192.487 93.9402 61.3039 -82.7186 -47.5344 58.095 -108.064 -7.83517 PRESSAVG: 23000 -34.404 -27.4329 29.7489 -12.6499 -11.9558 9.84245 14.0024 12.1445 38.2819 GPRESSAVG: 23000 -34.4405 -27.5541 29.6541 -12.5426 -11.7922 10.0382 14.0033 11.7127 37.9496 TIMING: 23000 CPU: 59.7348, 0.00257462/step Wall: 59.7348, 0.00257462/step, 0.341137 hours remaining, 200.042969 MB of memory in use. ENERGY: 23000 588.3524 1746.0486 1755.5035 100.3441 -212150.4865 18064.2997 104.6263 0.0000 34360.2702 -155431.0417 297.9901 -189791.3119 -155347.8367 298.6104 -138.3947 -103.1399 560896.7115 -2.6926 -2.7610 PRESSURE: 24000 -139.198 -52.7878 172.016 -10.1519 -381.309 -7.10502 179.827 100.126 2.8949 GPRESSURE: 24000 -116.643 -156.016 167.045 70.6791 -296.993 -15.0034 215.679 119.565 -10.5713 PRESSAVG: 24000 0.794964 44.5182 -6.05903 -5.38457 17.0477 -17.8202 0.151757 -23.3505 -18.1617 GPRESSAVG: 24000 0.980386 44.3203 -6.14002 -5.4515 16.9095 -18.0547 0.274875 -23.2594 -18.0946 TIMING: 24000 CPU: 62.3053, 0.00257049/step Wall: 62.3053, 0.00257049/step, 0.339876 hours remaining, 200.042969 MB of memory in use. ENERGY: 24000 607.0226 1756.3289 1774.8451 87.0279 -212203.3664 17957.1670 116.5786 0.0000 34251.8490 -155652.5474 297.0498 -189904.3964 -155556.8097 298.6290 -172.5373 -141.4022 561156.1512 -0.1063 -0.0683 LDB: ============= START OF LOAD BALANCING ============== 67.4814 LDB: ============== END OF LOAD BALANCING =============== 67.4816 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.4832 LDB: ============= START OF LOAD BALANCING ============== 67.7416 LDB: Largest compute 5788 load 0.018629 is 15.6% of average load 0.119071 LDB: Average compute 0.001336 is 1.1% of average load 0.119071 LDB: TIME 67.7453 LOAD: AVG 0.119071 MAX 0.16921 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 200.43 MB LDB: TIME 67.7456 LOAD: AVG 0.119071 MAX 0.16921 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.633 MB LDB: TIME 67.7457 LOAD: AVG 0.119071 MAX 0.16921 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.633 MB LDB: ============== END OF LOAD BALANCING =============== 67.7477 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 67.7521 PRESSURE: 25000 -126.128 -41.6244 -136.149 -92.2374 37.2268 4.05859 -291.004 6.08503 39.7669 GPRESSURE: 25000 -67.5907 -15.3717 -91.4809 -144.726 60.0278 14.8476 -243.933 -39.4834 58.5575 PRESSAVG: 25000 0.517783 -20.5645 -14.1053 -25.1051 -21.8113 29.7371 9.34611 36.9679 0.176242 GPRESSAVG: 25000 0.556552 -20.7033 -14.3338 -25.2992 -21.7261 30.1598 9.82184 37.0824 0.070342 TIMING: 25000 CPU: 64.8996, 0.00259437/step Wall: 64.8996, 0.00259437/step, 0.342313 hours remaining, 198.542969 MB of memory in use. ENERGY: 25000 587.2038 1745.5307 1796.4082 106.5068 -212589.4468 18246.8589 92.6667 0.0000 34417.3546 -155596.9171 298.4851 -190014.2718 -155503.5860 297.8345 -16.3780 16.9982 560452.4976 -7.0391 -7.0331 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 25000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 25000 WRITING COORDINATES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART COORDINATES The last position output (seq=25000) takes 0.138 seconds, 198.543 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=25000) takes 0.004 seconds, 198.543 MB of memory in use PRESSURE: 26000 -180.116 -70.2159 14.3792 -141.104 -144.612 18.8556 -56.0739 9.29626 -25.6913 GPRESSURE: 26000 -223.849 -98.9207 50.2959 -151.811 -114.37 92.2176 -108.025 -27.2633 74.1059 PRESSAVG: 26000 -8.0399 -38.1865 -20.63 -39.2703 2.70826 -30.0473 21.5449 -10.5189 -0.705653 GPRESSAVG: 26000 -7.7842 -37.9635 -20.3072 -39.2207 2.54774 -30.1182 21.2321 -10.6462 -0.764004 TIMING: 26000 CPU: 67.6186, 0.00271891/step Wall: 67.6186, 0.00271891/step, 0.357989 hours remaining, 198.746094 MB of memory in use. ENERGY: 26000 594.9168 1746.5981 1765.2021 101.1667 -212828.2112 18284.9669 114.2158 0.0000 34450.1037 -155771.0410 298.7692 -190221.1448 -155680.6362 297.8587 -116.8063 -88.0379 561741.6495 -2.0124 -2.0002 PRESSURE: 27000 -0.106027 39.9144 26.5628 40.9256 -171.604 99.9276 -63.7735 87.2206 -259.925 GPRESSURE: 27000 8.44238 82.213 -27.8984 85.8787 -147.183 54.1912 -54.7635 117.051 -196.707 PRESSAVG: 27000 32.7768 6.50782 -9.16249 3.7197 -3.08364 0.254674 -31.0983 -4.07411 -48.651 GPRESSAVG: 27000 32.4493 6.00751 -9.09134 3.77981 -2.84883 0.360759 -31.0872 -3.9743 -48.5148 TIMING: 27000 CPU: 70.1938, 0.00257526/step Wall: 70.1938, 0.00257526/step, 0.338361 hours remaining, 198.746094 MB of memory in use. ENERGY: 27000 583.6832 1767.4954 1806.7719 109.8084 -211927.1699 17946.0321 113.6655 0.0000 34428.9925 -155170.7210 298.5861 -189599.7135 -155076.7827 298.6057 -143.8785 -111.8160 561563.7743 -6.3193 -6.3048 PRESSURE: 28000 -199.15 -226.631 52.1707 -251.338 -161.696 113.561 -34.4507 117.657 24.3166 GPRESSURE: 28000 -189.202 -186.306 39.6047 -202.654 -122.639 39.9726 -47.7693 121.356 69.5829 PRESSAVG: 28000 6.76989 18.4644 5.28367 -11.7572 -21.7428 -26.9702 5.64605 -24.8937 2.43093 GPRESSAVG: 28000 6.72421 18.797 5.00034 -11.8856 -21.8843 -27.2554 5.86225 -25.0563 2.60745 TIMING: 28000 CPU: 72.7796, 0.00258575/step Wall: 72.7796, 0.00258575/step, 0.33902 hours remaining, 198.746094 MB of memory in use. ENERGY: 28000 611.2906 1718.7804 1788.5657 98.6361 -211625.4973 17837.4506 106.7491 0.0000 34470.4946 -154993.5301 298.9460 -189464.0247 -154901.3627 299.5353 -112.1766 -80.7525 562085.5930 -4.1806 -4.1842 LDB: ============= START OF LOAD BALANCING ============== 77.9574 LDB: ============== END OF LOAD BALANCING =============== 77.9576 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 77.9591 LDB: ============= START OF LOAD BALANCING ============== 78.2179 LDB: Largest compute 5788 load 0.017954 is 15.1% of average load 0.119161 LDB: Average compute 0.001336 is 1.1% of average load 0.119161 LDB: TIME 78.2214 LOAD: AVG 0.119161 MAX 0.169211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 200.797 MB LDB: TIME 78.2217 LOAD: AVG 0.119161 MAX 0.169211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201 MB LDB: TIME 78.2218 LOAD: AVG 0.119161 MAX 0.169211 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 78.2237 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 78.2279 PRESSURE: 29000 266.506 35.6119 -33.3121 46.56 89.5212 180.471 -20.4014 203.162 -71.6798 GPRESSURE: 29000 222.508 62.5469 -0.27087 41.9797 145.723 100.46 -48.975 267.349 7.73157 PRESSAVG: 29000 -0.439193 23.9768 1.03496 75.2385 -5.34261 14.4013 -3.35483 -11.9138 13.384 GPRESSAVG: 29000 -0.500516 24.0514 1.187 75.5049 -4.98209 14.4888 -3.41825 -11.6093 13.2942 TIMING: 29000 CPU: 75.3725, 0.00259299/step Wall: 75.3725, 0.00259299/step, 0.339249 hours remaining, 200.523438 MB of memory in use. ENERGY: 29000 588.9532 1747.8432 1783.4254 99.5686 -212006.0925 18109.5791 111.8869 0.0000 34629.5643 -154935.2717 300.3255 -189564.8360 -154844.7647 299.9711 94.7823 125.3208 560843.9047 2.5341 2.6039 PRESSURE: 30000 -268.36 89.5697 84.806 77.8006 -365.031 30.7178 -5.90603 -41.4546 -141.198 GPRESSURE: 30000 -214.649 55.4984 -12.7102 141.203 -368.119 4.96801 7.37833 -52.673 -93.624 PRESSAVG: 30000 -11.3031 19.4483 2.80611 -0.528504 22.0338 21.7216 11.9768 32.5132 -12.9844 GPRESSAVG: 30000 -10.9934 19.7013 2.88424 -0.64487 21.8658 21.465 11.9226 32.4473 -12.9347 TIMING: 30000 CPU: 77.9556, 0.0025831/step Wall: 77.9556, 0.0025831/step, 0.337238 hours remaining, 200.523438 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: 30000 567.0229 1702.2068 1795.0884 99.2859 -211338.2066 17702.8795 112.8003 0.0000 34417.2469 -154941.6760 298.4842 -189358.9229 -154851.7220 300.1168 -258.1963 -225.4637 563459.3786 -0.7512 -0.6874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 30000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 30000 WRITING COORDINATES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART COORDINATES The last position output (seq=30000) takes 0.010 seconds, 200.523 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 -318.579 -172.739 26.9582 -100.039 -443.663 -110.832 32.8983 -54.1101 -257.917 GPRESSURE: 31000 -284.005 -274.97 37.6143 -85.1763 -424.51 -138.623 4.14622 -33.7385 -215.363 PRESSAVG: 31000 -76.5353 12.1457 21.7591 -13.7558 21.2179 15.221 25.6695 8.45614 61.2612 GPRESSAVG: 31000 -76.5905 11.9251 21.5388 -13.8058 21.2611 15.5257 25.8749 8.26995 61.2765 TIMING: 31000 CPU: 80.5414, 0.00258571/step Wall: 80.5414, 0.00258571/step, 0.33686 hours remaining, 200.648438 MB of memory in use. ENERGY: 31000 593.7412 1782.8838 1774.6666 93.9559 -211572.9958 17756.3031 108.9701 0.0000 34398.8221 -155063.6530 298.3244 -189462.4751 -154973.9316 299.5775 -340.0532 -307.9593 561986.0636 1.9812 1.9824 PRESSURE: 32000 -199.486 -142.523 -11.0327 -207.944 -19.9176 -23.3393 31.9522 -42.6048 60.7379 GPRESSURE: 32000 -135.782 -166.703 -18.7132 -271.833 39.1523 -38.1471 17.6697 -19.325 38.7698 PRESSAVG: 32000 -22.025 -25.5761 0.247879 -28.9602 5.38475 -23.5958 42.402 -20.3859 31.4309 GPRESSAVG: 32000 -22.0802 -25.5678 0.274993 -28.9005 5.39567 -23.9554 42.2551 -20.0815 31.6956 TIMING: 32000 CPU: 83.1112, 0.00256984/step Wall: 83.1112, 0.00256984/step, 0.334079 hours remaining, 200.648438 MB of memory in use. ENERGY: 32000 587.1639 1734.7167 1750.7868 94.1574 -211955.0689 18101.5226 102.0227 0.0000 34432.9772 -155151.7215 298.6206 -189584.6987 -155059.7380 299.5590 -52.8885 -19.2867 562714.4036 4.9302 5.0037 LDB: ============= START OF LOAD BALANCING ============== 88.2852 LDB: ============== END OF LOAD BALANCING =============== 88.2854 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88.2871 LDB: ============= START OF LOAD BALANCING ============== 88.5454 LDB: Largest compute 5788 load 0.018896 is 15.9% of average load 0.119146 LDB: Average compute 0.001336 is 1.1% of average load 0.119146 LDB: TIME 88.5488 LOAD: AVG 0.119146 MAX 0.168924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 200.359 MB LDB: TIME 88.5491 LOAD: AVG 0.119146 MAX 0.168924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.43 MB LDB: TIME 88.5492 LOAD: AVG 0.119146 MAX 0.168924 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.43 MB LDB: ============== END OF LOAD BALANCING =============== 88.551 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 88.5554 PRESSURE: 33000 -126.399 -40.8277 -124.86 -148.682 -274.961 88.0384 -87.0397 23.2432 -152.187 GPRESSURE: 33000 -104.853 -35.6907 -77.2731 -119.093 -253.299 84.426 -104.341 91.3992 -113.158 PRESSAVG: 33000 1.63347 -21.4944 -10.2972 -27.6973 -24.3009 -14.2336 -44.9271 8.66654 21.9604 GPRESSAVG: 33000 1.41578 -21.4436 -10.0401 -27.5862 -24.1708 -14.4801 -44.8336 8.64461 22.0422 TIMING: 33000 CPU: 85.7027, 0.00259155/step Wall: 85.7027, 0.00259155/step, 0.336181 hours remaining, 198.808594 MB of memory in use. ENERGY: 33000 584.4870 1727.3996 1781.5796 113.1337 -211979.0556 18048.5274 111.0713 0.0000 34454.4915 -155158.3654 298.8072 -189612.8569 -155060.6932 299.8926 -184.5157 -157.1033 562416.0412 -0.2357 -0.2376 PRESSURE: 34000 251.359 104.08 -42.3398 134.677 189.171 -78.2995 -36.1757 -18.6348 94.5331 GPRESSURE: 34000 290.293 119.436 -3.82883 90.7346 254.408 14.6452 -110.524 -43.1621 92.1067 PRESSAVG: 34000 -12.8879 1.29509 19.4784 16.9435 9.57727 -52.9198 37.5164 -8.49691 7.73523 GPRESSAVG: 34000 -12.9287 1.12595 19.7586 16.9944 9.42258 -52.5017 37.2926 -8.76354 8.01033 TIMING: 34000 CPU: 88.2812, 0.00257843/step Wall: 88.2812, 0.00257843/step, 0.333763 hours remaining, 198.808594 MB of memory in use. ENERGY: 34000 551.2338 1744.9579 1752.6206 95.0380 -212391.6679 18405.9692 100.0559 0.0000 34247.4797 -155494.3129 297.0119 -189741.7926 -155403.4713 298.7494 178.3542 212.2695 561050.9555 1.4749 1.5014 PRESSURE: 35000 -94.2638 139.179 -32.6414 84.6045 64.0251 177.932 -65.8957 175.808 -175.625 GPRESSURE: 35000 -19.8862 175.921 -67.6188 37.8828 55.3498 131.986 -9.70828 178.915 -140.33 PRESSAVG: 35000 -28.8116 4.70368 -18.761 1.03718 18.8923 8.91351 -2.02289 -6.00988 10.2551 GPRESSAVG: 35000 -28.9189 4.42913 -19.0589 1.53949 19.0136 8.8834 -1.4846 -6.25926 10.1671 TIMING: 35000 CPU: 90.8636, 0.0025824/step Wall: 90.8636, 0.0025824/step, 0.33356 hours remaining, 198.808594 MB of memory in use. ENERGY: 35000 570.5119 1781.9636 1778.6544 97.3684 -212090.7261 17989.4661 116.3522 0.0000 34317.2032 -155439.2063 297.6166 -189756.4095 -155343.3293 298.7976 -68.6213 -34.9555 561953.5642 0.1119 0.0873 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 35000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 35000 WRITING COORDINATES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART COORDINATES The last position output (seq=35000) takes 0.010 seconds, 198.809 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 -20.5418 28.6991 -6.63451 -95.7502 -33.9664 10.6378 110.09 -13.7908 -207.973 GPRESSURE: 36000 1.81678 13.5355 -50.4319 -105.305 -32.7026 13.3301 98.9461 37.6542 -120.516 PRESSAVG: 36000 4.97724 20.2143 -10.695 -0.278592 15.164 -12.7019 -9.43832 -9.7575 2.06014 GPRESSAVG: 36000 5.05544 20.2851 -10.5908 -0.526472 15.1167 -12.7199 -9.47294 -9.31205 1.95183 TIMING: 36000 CPU: 93.4603, 0.00259668/step Wall: 93.4603, 0.00259668/step, 0.334684 hours remaining, 198.820312 MB of memory in use. ENERGY: 36000 613.1642 1793.1159 1777.7302 94.0387 -211960.0360 17964.2472 104.0450 0.0000 34781.7124 -154831.9824 301.6450 -189613.6948 -154735.7437 299.1365 -87.4937 -50.4672 561534.3345 7.4005 7.3747 LDB: ============= START OF LOAD BALANCING ============== 98.6376 LDB: ============== END OF LOAD BALANCING =============== 98.6377 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.6393 LDB: ============= START OF LOAD BALANCING ============== 98.8969 LDB: Largest compute 5788 load 0.018661 is 15.6% of average load 0.119249 LDB: Average compute 0.001334 is 1.1% of average load 0.119249 LDB: TIME 98.9005 LOAD: AVG 0.119249 MAX 0.166928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 200.867 MB LDB: TIME 98.9009 LOAD: AVG 0.119249 MAX 0.166928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.07 MB LDB: TIME 98.901 LOAD: AVG 0.119249 MAX 0.166928 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.07 MB LDB: ============== END OF LOAD BALANCING =============== 98.9028 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 98.9071 PRESSURE: 37000 -57.0906 4.24906 -88.1278 -14.3662 -165.973 9.21659 -28.8501 117.019 -118.916 GPRESSURE: 37000 -2.03214 5.51688 -112.385 10.0795 -137.237 -12.4504 10.7284 141.928 -107.673 PRESSAVG: 37000 38.2498 1.31577 -14.4951 -10.0801 -4.25419 25.2554 -2.11823 -21.325 -8.46147 GPRESSAVG: 37000 38.3578 1.53936 -14.1712 -10.4002 -4.49873 25.4955 -2.37826 -21.5823 -8.4351 TIMING: 37000 CPU: 96.0542, 0.00259398/step Wall: 96.0542, 0.00259398/step, 0.333614 hours remaining, 200.992188 MB of memory in use. ENERGY: 37000 543.3917 1778.3475 1762.8197 104.1563 -212330.9015 18205.5169 106.4091 0.0000 34698.5603 -155131.7000 300.9239 -189830.2603 -155039.5288 299.7927 -113.9934 -82.3142 562908.7741 8.5114 8.4746 PRESSURE: 38000 -248.963 -36.0527 252.039 48.0774 -50.723 -32.5339 200.459 -12.7845 -139.738 GPRESSURE: 38000 -284.345 -18.152 203.3 44.4859 25.9321 -12.6015 175.025 -13.8766 -78.4988 PRESSAVG: 38000 10.6131 1.85015 -29.7135 31.5366 -3.23121 10.5419 -10.9213 -1.16384 -0.227999 GPRESSAVG: 38000 10.5398 1.80465 -29.8343 32.1861 -3.0931 10.1475 -10.6107 -1.30444 -0.0977498 TIMING: 38000 CPU: 98.6363, 0.00258208/step Wall: 98.6363, 0.00258208/step, 0.331366 hours remaining, 201.191406 MB of memory in use. ENERGY: 38000 579.7010 1775.3048 1775.4931 97.7032 -212504.1483 18184.7684 113.4576 0.0000 34594.7609 -155382.9592 300.0237 -189977.7202 -155290.2920 299.1653 -146.4746 -112.3040 561958.7750 2.3846 2.4497 PRESSURE: 39000 -162.974 73.9358 -110.397 114.458 -83.0226 154.922 -86.3237 130.346 -167.853 GPRESSURE: 39000 -131.265 114.847 -176.384 8.56897 -75.6764 174.345 -140.724 129.821 -94.4401 PRESSAVG: 39000 44.9533 3.34552 15.7112 8.90214 -24.1837 -24.2664 -7.4309 -32.8728 -7.34039 GPRESSAVG: 39000 44.9327 3.36608 15.5616 8.2207 -24.2921 -24.2692 -7.81715 -32.6927 -7.03454 TIMING: 39000 CPU: 101.214, 0.00257788/step Wall: 101.214, 0.00257788/step, 0.330111 hours remaining, 201.191406 MB of memory in use. ENERGY: 39000 557.9732 1801.4406 1755.8431 88.7449 -212226.9336 18053.7414 113.2108 0.0000 34326.0214 -155529.9581 297.6931 -189855.9795 -155439.1567 298.9184 -137.9500 -100.4606 561323.3759 4.4764 4.5354 PRESSURE: 40000 -251.314 187.891 193.733 28.0081 -33.8709 100.542 68.3535 141.618 8.96417 GPRESSURE: 40000 -169.468 200.206 93.2546 -4.36853 -74.5618 119.364 30.7597 178.532 61.2125 PRESSAVG: 40000 -8.40219 -8.3009 -18.2119 -17.8843 -19.6761 -5.02741 -54.4967 0.356832 22.1347 GPRESSAVG: 40000 -8.56428 -7.95963 -18.095 -18.023 -19.2914 -4.81475 -54.4431 0.0733728 22.1895 TIMING: 40000 CPU: 103.794, 0.00257939/step Wall: 103.794, 0.00257939/step, 0.329589 hours remaining, 201.191406 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: 40000 564.2672 1766.7597 1788.7187 98.6604 -212394.5501 18216.6144 114.9027 0.0000 34434.5448 -155410.0822 298.6342 -189844.6270 -155319.6413 298.4978 -92.0737 -60.9392 561855.9970 -1.9812 -1.8887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 40000 WRITING COORDINATES TO DCD FILE Equilibration.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, 201.191 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 109.047 LDB: ============== END OF LOAD BALANCING =============== 109.047 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 109.049 LDB: ============= START OF LOAD BALANCING ============== 109.309 LDB: Largest compute 5788 load 0.018279 is 15.3% of average load 0.119269 LDB: Average compute 0.001338 is 1.1% of average load 0.119269 LDB: TIME 109.312 LOAD: AVG 0.119269 MAX 0.172836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.211 MB LDB: TIME 109.313 LOAD: AVG 0.119269 MAX 0.172836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.211 MB LDB: TIME 109.313 LOAD: AVG 0.119269 MAX 0.172836 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.211 MB LDB: ============== END OF LOAD BALANCING =============== 109.315 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 109.319 PRESSURE: 41000 42.0626 100.466 -29.8856 -9.92617 -124.504 148.167 -108.635 178.38 90.5136 GPRESSURE: 41000 59.9261 66.0716 12.8016 5.97533 -95.1935 56.0946 -162.221 233.107 120.799 PRESSAVG: 41000 1.74313 22.7612 7.86149 -10.1848 17.2968 14.1901 2.13135 20.9084 6.17198 GPRESSAVG: 41000 2.03674 22.3137 7.7232 -9.97803 16.8824 13.7331 2.28077 21.5362 6.03086 TIMING: 41000 CPU: 106.465, 0.00267106/step Wall: 106.465, 0.00267106/step, 0.34056 hours remaining, 198.917969 MB of memory in use. ENERGY: 41000 598.2736 1750.8345 1749.1933 92.1620 -212536.7822 18367.1511 104.1572 0.0000 34326.3816 -155548.6287 297.6962 -189875.0103 -155455.3700 298.2885 2.6907 28.5105 561048.5545 8.4040 8.3167 PRESSURE: 42000 103.464 -13.9197 81.6738 107.296 73.008 119.365 38.9701 210.951 106.488 GPRESSURE: 42000 108.872 -6.49521 165.267 57.2888 146.512 151.604 -26.046 102.915 133.049 PRESSAVG: 42000 4.42002 13.1761 16.4959 25.4796 -22.5109 -22.6354 7.61206 5.38356 1.72428 GPRESSAVG: 42000 4.45135 13.0292 16.9345 25.9152 -22.4064 -22.6298 7.52475 5.33487 1.66514 TIMING: 42000 CPU: 109.042, 0.00257761/step Wall: 109.042, 0.00257761/step, 0.327929 hours remaining, 198.917969 MB of memory in use. ENERGY: 42000 587.9681 1754.7066 1792.6880 100.7732 -212223.3602 18410.9778 111.9832 0.0000 34460.0747 -155004.1887 298.8556 -189464.2633 -154905.5645 299.0939 94.3200 129.4778 563011.6785 -5.4555 -5.4300 PRESSURE: 43000 150.509 129.849 126.182 96.5938 23.4074 121.257 176.366 27.1528 99.0262 GPRESSURE: 43000 157.437 106.913 165.271 76.6055 83.8826 13.8453 105.735 48.1777 130.267 PRESSAVG: 43000 12.8703 26.7065 -17.4309 79.5321 -30.6714 2.54651 19.8946 2.88552 1.9306 GPRESSAVG: 43000 12.9576 27.0008 -18.0465 79.4869 -30.8949 3.04276 19.9857 2.83901 2.2195 TIMING: 43000 CPU: 111.622, 0.0025802/step Wall: 111.622, 0.0025802/step, 0.327542 hours remaining, 198.917969 MB of memory in use. ENERGY: 43000 576.1818 1800.4051 1784.4831 106.0486 -212116.5852 18300.8305 107.7240 0.0000 34609.7440 -154831.1682 300.1536 -189440.9122 -154738.2009 300.3288 90.9809 123.8621 562823.1213 -5.2902 -5.2393 PRESSURE: 44000 173.769 48.3121 38.0923 88.7136 -86.1167 64.3926 161.681 -2.25136 -129.617 GPRESSURE: 44000 174.136 171.985 48.5329 57.8819 -50.3314 -17.0374 228.952 -40.1484 -71.2978 PRESSAVG: 44000 -25.0653 41.4575 6.73532 15.5769 -8.17957 29.8623 23.5008 3.9025 32.4839 GPRESSAVG: 44000 -24.9949 41.3633 7.16817 15.3493 -8.30077 29.5237 23.3412 3.94483 32.459 TIMING: 44000 CPU: 114.213, 0.0025908/step Wall: 114.213, 0.0025908/step, 0.328168 hours remaining, 198.917969 MB of memory in use. ENERGY: 44000 579.5552 1754.1792 1779.2892 105.7580 -211733.6071 18168.4096 117.0956 0.0000 34632.1820 -154597.1383 300.3482 -189229.3203 -154497.9683 300.9756 -13.9883 17.5022 563807.0187 -0.2536 -0.2789 LDB: ============= START OF LOAD BALANCING ============== 119.392 LDB: ============== END OF LOAD BALANCING =============== 119.392 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.394 LDB: ============= START OF LOAD BALANCING ============== 119.653 LDB: Largest compute 5788 load 0.017775 is 14.9% of average load 0.119330 LDB: Average compute 0.001340 is 1.1% of average load 0.119330 LDB: TIME 119.656 LOAD: AVG 0.11933 MAX 0.168702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 199.688 MB LDB: TIME 119.657 LOAD: AVG 0.11933 MAX 0.168702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.688 MB LDB: TIME 119.657 LOAD: AVG 0.11933 MAX 0.168702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.688 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 119.658 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 119.663 PRESSURE: 45000 -257.342 111.243 -33.1058 137.77 -106.373 -99.5754 -21.6266 -117.392 -82.3609 GPRESSURE: 45000 -224.146 36.0502 -100.892 149.005 -62.854 -18.7523 -7.11533 -230.632 -52.903 PRESSAVG: 45000 -1.53396 5.08713 -9.90237 16.7681 19.0257 -24.8324 -34.9198 -46.2428 -4.02348 GPRESSAVG: 45000 -1.5006 4.87357 -9.94164 16.8132 19.3419 -24.6255 -35.1557 -46.0785 -4.29414 TIMING: 45000 CPU: 116.814, 0.00260067/step Wall: 116.814, 0.00260067/step, 0.328696 hours remaining, 199.632812 MB of memory in use. ENERGY: 45000 619.4139 1747.9877 1772.0074 103.3372 -211768.4405 18197.2893 104.4059 0.0000 34646.9843 -154577.0147 300.4766 -189223.9991 -154482.6049 301.2310 -148.6923 -113.3011 562972.8374 4.4894 4.5157 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 45000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 45000 WRITING COORDINATES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART COORDINATES The last position output (seq=45000) takes 0.010 seconds, 199.633 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 -61.9315 -0.305732 -37.1614 43.0132 -195.904 121.414 46.4228 23.9354 -435.088 GPRESSURE: 46000 1.70296 43.546 -47.3165 12.6321 -181.77 53.8818 28.927 50.5878 -407.829 PRESSAVG: 46000 6.22774 -3.26745 27.2096 -33.3218 3.8607 -2.92095 17.8127 5.14358 -3.69471 GPRESSAVG: 46000 6.29186 -3.51665 27.4788 -32.8109 3.82107 -2.83013 17.98 4.86017 -3.73694 TIMING: 46000 CPU: 119.412, 0.00259799/step Wall: 119.412, 0.00259799/step, 0.327636 hours remaining, 199.757812 MB of memory in use. ENERGY: 46000 594.8634 1762.5836 1795.5698 102.9328 -211989.6462 17971.8234 117.3170 0.0000 34741.8817 -154902.6744 301.2996 -189644.5561 -154807.2193 300.2673 -230.9744 -195.9654 561846.4849 2.1312 2.1253 PRESSURE: 47000 98.4993 -108.81 -207.786 -164.72 -349.434 -59.1694 -165.829 3.80574 -75.6213 GPRESSURE: 47000 108.707 -94.2727 -208.817 -135.813 -282.368 -50.0422 -165.541 16.5073 -37.9967 PRESSAVG: 47000 -5.3923 29.653 -5.49302 30.8459 24.1435 30.843 11.6308 11.0381 -2.15944 GPRESSAVG: 47000 -5.80805 29.8976 -5.46428 30.9058 24.4303 30.538 11.5609 11.5549 -2.09 TIMING: 47000 CPU: 121.992, 0.00258053/step Wall: 121.992, 0.00258053/step, 0.324717 hours remaining, 199.757812 MB of memory in use. ENERGY: 47000 578.4652 1749.4326 1773.2670 96.8342 -212158.0669 18011.4036 111.4921 0.0000 34689.4685 -155147.7038 300.8451 -189837.1722 -155047.4115 300.0051 -108.8522 -70.5527 562133.2512 5.5306 5.5107 PRESSURE: 48000 402.725 135.303 122.304 -38.9424 200.578 -13.9215 135.732 -85.0444 -99.4246 GPRESSURE: 48000 417.926 147.017 63.1823 -46.7264 224.336 -12.2827 138.77 -21.7533 -37.7382 PRESSAVG: 48000 -2.89506 -2.98764 -7.2711 -0.737392 13.0941 -15.5596 5.54426 3.64312 -20.5332 GPRESSAVG: 48000 -2.69506 -2.72202 -7.21991 -1.08262 12.7926 -15.3291 5.74966 3.37646 -20.572 TIMING: 48000 CPU: 124.577, 0.00258426/step Wall: 124.577, 0.00258426/step, 0.324468 hours remaining, 199.757812 MB of memory in use. ENERGY: 48000 604.2432 1748.4885 1790.2805 103.4869 -212425.5360 18500.7355 109.6438 0.0000 34618.4348 -154950.2228 300.2290 -189568.6576 -154860.6948 300.2374 167.9594 201.5079 561649.2926 -3.4447 -3.4915 LDB: ============= START OF LOAD BALANCING ============== 129.757 LDB: ============== END OF LOAD BALANCING =============== 129.757 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 129.759 LDB: ============= START OF LOAD BALANCING ============== 130.017 LDB: Largest compute 5841 load 0.017928 is 15.0% of average load 0.119366 LDB: Average compute 0.001340 is 1.1% of average load 0.119366 LDB: TIME 130.021 LOAD: AVG 0.119366 MAX 0.169508 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 200.473 MB LDB: TIME 130.021 LOAD: AVG 0.119366 MAX 0.169508 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.473 MB LDB: TIME 130.021 LOAD: AVG 0.119366 MAX 0.169508 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.473 MB LDB: ============== END OF LOAD BALANCING =============== 130.023 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 130.027 PRESSURE: 49000 -101.39 39.2916 -99.2834 -75.1498 193.256 58.414 -116.182 106.64 178.975 GPRESSURE: 49000 -61.7853 52.0392 -74.8825 -185.4 223.209 111.522 -135.128 12.8702 216.918 PRESSAVG: 49000 33.4458 5.63123 -7.78775 -31.775 6.159 -21.3948 -5.48693 -13.5504 -19.8711 GPRESSAVG: 49000 33.6039 5.55055 -7.6615 -31.6488 6.07478 -21.6911 -5.82535 -13.3209 -19.6403 TIMING: 49000 CPU: 127.172, 0.00259508/step Wall: 127.172, 0.00259508/step, 0.325106 hours remaining, 200.410156 MB of memory in use. ENERGY: 49000 598.4075 1779.0072 1761.9542 84.4989 -212605.5065 18457.1635 124.6972 0.0000 34651.8802 -155147.8977 300.5191 -189799.7779 -155053.5961 299.6465 90.2803 126.1141 561863.8285 6.5779 6.6795 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 50000 WRITING COORDINATES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART COORDINATES The last position output (seq=50000) takes 0.081 seconds, 200.410 MB of memory in use PRESSURE: 50000 -100.607 133.484 -142.66 87.3337 231.676 -59.0418 -49.1616 24.55 -316.027 GPRESSURE: 50000 -71.7992 90.8421 -164.427 31.3176 244.369 7.66677 -2.21914 -110.218 -256.939 PRESSAVG: 50000 6.59101 29.2032 -11.5069 28.3877 0.23128 -0.560956 -60.4834 24.2067 20.1772 GPRESSAVG: 50000 6.26867 29.0487 -11.8126 28.3263 0.416093 -0.199818 -60.2953 23.7975 20.1636 TIMING: 50000 CPU: 129.83, 0.00265845/step Wall: 129.83, 0.00265845/step, 0.332306 hours remaining, 200.410156 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: 50000 591.1311 1771.4644 1764.5853 95.9582 -212534.2539 18190.7096 115.2574 0.0000 34351.0989 -155654.0490 297.9105 -190005.1479 -155571.1218 298.6459 -61.6524 -28.1231 561029.3978 8.9998 8.9495 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 51000 16.2554 45.682 -11.5549 33.1284 -10.295 98.2235 -60.2586 72.8205 -178.5 GPRESSURE: 51000 76.2021 4.33684 -34.6918 100.717 0.959539 -43.836 -76.8039 172.64 -150.128 PRESSAVG: 51000 -3.62214 7.15978 -12.3423 -11.3746 14.3827 -39.1492 4.65875 -30.5941 -19.0362 GPRESSAVG: 51000 -3.62563 6.92412 -12.1614 -11.4457 14.3906 -39.631 5.34223 -30.4744 -19.1792 TIMING: 51000 CPU: 132.645, 0.00281479/step Wall: 132.645, 0.00281479/step, 0.351067 hours remaining, 200.410156 MB of memory in use. ENERGY: 51000 593.2897 1700.3000 1764.2633 96.4686 -212507.8322 18382.0567 124.0070 0.0000 34448.9402 -155398.5067 298.7591 -189847.4469 -155297.7861 298.9528 -57.5131 -24.3223 560525.3475 -2.7585 -2.8047 PRESSURE: 52000 -154.662 126.473 -50.8382 180.678 101.396 48.025 -73.4664 45.8097 442.774 GPRESSURE: 52000 -70.9543 61.6288 -89.8278 172.312 128.691 71.8528 -140.36 20.1776 430.325 PRESSAVG: 52000 21.4561 -5.09091 -22.3101 -13.1904 2.51031 21.0625 -18.2766 4.621 -24.5219 GPRESSAVG: 52000 21.7425 -4.61941 -22.5323 -13.5645 2.4953 21.1378 -18.6865 4.7281 -24.4626 TIMING: 52000 CPU: 135.22, 0.00257541/step Wall: 135.22, 0.00257541/step, 0.320495 hours remaining, 200.410156 MB of memory in use. ENERGY: 52000 574.1323 1737.6617 1761.6769 95.6732 -212782.1999 18390.4255 112.1554 0.0000 34562.5544 -155547.9206 299.7444 -190110.4751 -155450.0857 298.9024 129.8360 162.6872 561568.4152 -0.1852 -0.0749 LDB: ============= START OF LOAD BALANCING ============== 140.399 LDB: ============== END OF LOAD BALANCING =============== 140.399 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.4 LDB: ============= START OF LOAD BALANCING ============== 140.66 LDB: Largest compute 5788 load 0.018686 is 15.6% of average load 0.119432 LDB: Average compute 0.001340 is 1.1% of average load 0.119432 LDB: TIME 140.663 LOAD: AVG 0.119432 MAX 0.170685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 199.695 MB LDB: TIME 140.663 LOAD: AVG 0.119432 MAX 0.170685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.695 MB LDB: TIME 140.663 LOAD: AVG 0.119432 MAX 0.170685 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.695 MB LDB: ============== END OF LOAD BALANCING =============== 140.665 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 140.67 PRESSURE: 53000 -72.7007 6.59201 106.8 -42.2639 -155.252 -102.866 129.735 -134.48 -43.8879 GPRESSURE: 53000 -84.5291 -65.1148 118.89 -71.8654 -109.283 -64.0653 149.838 -206.255 24.0042 PRESSAVG: 53000 -31.7866 -22.2511 16.3566 -13.7271 -5.01129 3.55546 37.5356 34.188 19.7832 GPRESSAVG: 53000 -32.209 -22.4763 16.3133 -13.7831 -4.63218 3.45137 37.7737 34.1969 20.0127 TIMING: 53000 CPU: 137.817, 0.00259684/step Wall: 137.817, 0.00259684/step, 0.322441 hours remaining, 201.046875 MB of memory in use. ENERGY: 53000 615.6911 1719.2087 1761.2321 89.4188 -212038.0276 18065.4139 109.3874 0.0000 34544.6755 -155133.0001 299.5893 -189677.6756 -155044.8712 299.0656 -90.6134 -56.6028 562188.3973 -5.6716 -5.6095 PRESSURE: 54000 -412.554 141.943 -85.5522 95.0221 -378.891 30.8344 -35.8394 35.606 -265.059 GPRESSURE: 54000 -389.679 53.0336 14.0894 59.6955 -358.735 77.6703 -46.2012 -36.7023 -194.303 PRESSAVG: 54000 18.9075 -3.09381 -3.99968 -28.6777 13.2825 -10.2499 24.8833 -18.8255 -19.7458 GPRESSAVG: 54000 19.2124 -3.0501 -3.82489 -28.6979 13.1496 -9.88931 24.4674 -18.8215 -19.739 TIMING: 54000 CPU: 140.409, 0.0025919/step Wall: 140.409, 0.0025919/step, 0.321108 hours remaining, 201.191406 MB of memory in use. ENERGY: 54000 595.0733 1731.3846 1767.4448 101.9389 -212442.4585 18059.4403 107.4720 0.0000 34397.7117 -155681.9929 298.3148 -190079.7045 -155589.9922 298.8629 -352.1679 -314.2389 562520.0707 4.1481 4.2077 WRITING COORDINATES TO DCD FILE Equilibration.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 -87.5027 122.488 -31.648 16.0096 -80.0153 -21.8713 28.1693 -60.3507 -221.685 GPRESSURE: 55000 -100.276 109.167 -61.9224 101.413 -104.857 52.4894 62.9607 -102.661 -78.2654 PRESSAVG: 55000 4.947 42.8026 6.35473 -0.148204 22.6771 26.662 9.91255 -17.5003 -14.6399 GPRESSAVG: 55000 4.74807 42.794 6.28717 -0.0387758 22.8594 26.6925 10.2144 -17.8719 -14.7639 TIMING: 55000 CPU: 143.071, 0.00266134/step Wall: 143.071, 0.00266134/step, 0.328972 hours remaining, 201.191406 MB of memory in use. ENERGY: 55000 611.8427 1693.0988 1790.9202 112.6179 -212439.3204 17996.2886 113.2983 0.0000 34365.8802 -155755.3737 298.0387 -190121.2539 -155666.8600 298.3219 -129.7345 -94.4662 561893.3110 4.3281 4.2812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 PRESSURE: 56000 68.3351 -92.6359 -92.223 -209.419 22.6974 -58.3121 -151.262 -63.4234 -25.3803 GPRESSURE: 56000 90.4389 -68.0826 -114.412 -197.412 81.7559 29.7066 -125.481 -69.0251 1.20698 PRESSAVG: 56000 -9.71687 2.39431 -20.0262 20.9168 10.2896 10.0477 -25.5435 2.6727 -11.3757 GPRESSAVG: 56000 -9.66087 2.42033 -19.8929 21.1975 10.262 9.77187 -25.7327 3.12463 -11.5328 TIMING: 56000 CPU: 145.644, 0.00257385/step Wall: 145.644, 0.00257385/step, 0.317441 hours remaining, 201.191406 MB of memory in use. ENERGY: 56000 568.7487 1803.7818 1755.7207 97.8872 -212515.2689 18143.9098 134.8107 0.0000 34856.3972 -155154.0128 302.2928 -190010.4100 -155059.0084 298.5130 21.8841 57.8006 560943.5957 -3.6010 -3.6439 LDB: ============= START OF LOAD BALANCING ============== 150.818 LDB: ============== END OF LOAD BALANCING =============== 150.818 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 150.82 LDB: ============= START OF LOAD BALANCING ============== 151.078 LDB: Largest compute 5788 load 0.018063 is 15.1% of average load 0.119514 LDB: Average compute 0.001338 is 1.1% of average load 0.119514 LDB: TIME 151.082 LOAD: AVG 0.119514 MAX 0.169349 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.465 MB LDB: TIME 151.082 LOAD: AVG 0.119514 MAX 0.169349 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.668 MB LDB: TIME 151.082 LOAD: AVG 0.119514 MAX 0.169349 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.668 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 151.084 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 151.089 PRESSURE: 57000 -71.1883 -48.2204 271.83 -29.0434 -220.343 -111.762 110.396 -99.7743 86.6601 GPRESSURE: 57000 -0.308631 7.69368 168.353 30.8465 -242.874 -178.243 135.371 -122.634 149.119 PRESSAVG: 57000 2.29987 4.08467 10.515 1.76435 -6.86828 40.3035 8.56164 42.2823 4.18121 GPRESSAVG: 57000 2.35675 3.98962 10.4496 1.77601 -7.3264 39.5222 8.36506 42.3497 4.14109 TIMING: 57000 CPU: 148.231, 0.00258615/step Wall: 148.231, 0.00258615/step, 0.31824 hours remaining, 200.507812 MB of memory in use. ENERGY: 57000 607.7593 1722.2139 1790.7905 113.0441 -212090.2910 18263.5408 109.9408 0.0000 34492.2338 -154990.7678 299.1345 -189483.0015 -154902.2318 299.8908 -68.2903 -31.3546 561764.7825 -0.1291 -0.2762 PRESSURE: 58000 -11.2889 -2.24639 95.2975 88.5948 -397.994 58.5664 -37.6865 81.6831 -72.4347 GPRESSURE: 58000 51.9718 -40.8295 78.2861 79.9316 -347.774 114.696 -26.8816 42.4712 -94.9404 PRESSAVG: 58000 9.34496 -8.49696 38.4505 -23.4638 8.02938 -1.09905 18.1835 1.55263 -8.11592 GPRESSAVG: 58000 9.08451 -7.99133 38.1525 -23.7374 8.35535 -0.546395 18.4456 0.969163 -7.78664 TIMING: 58000 CPU: 150.818, 0.00258746/step Wall: 150.818, 0.00258746/step, 0.317683 hours remaining, 200.710938 MB of memory in use. ENERGY: 58000 658.1001 1735.8392 1797.3805 99.0860 -212231.2285 18172.5136 108.0095 0.0000 34509.4141 -155150.8854 299.2835 -189660.2995 -155047.0224 299.9308 -160.5724 -130.2477 563928.0984 3.0861 3.2177 PRESSURE: 59000 -134.927 -217.373 -91.4285 -198.883 177.915 92.1896 -96.5561 178.782 324.686 GPRESSURE: 59000 -76.2318 -177.541 -94.0975 -208.978 221.495 11.5652 -58.6265 233.798 324.449 PRESSAVG: 59000 19.8519 34.128 11.7819 7.30401 -31.9598 0.625507 16.8793 2.29978 -3.70676 GPRESSAVG: 59000 20.1678 33.654 11.6299 7.32621 -32.2016 0.649338 16.963 2.18367 -3.85689 TIMING: 59000 CPU: 153.395, 0.00257661/step Wall: 153.395, 0.00257661/step, 0.315635 hours remaining, 200.710938 MB of memory in use. ENERGY: 59000 564.8482 1791.6998 1773.8659 92.2748 -212380.5126 18414.2214 119.2650 0.0000 34646.1957 -154978.1419 300.4698 -189624.3376 -154890.9394 299.5326 122.5582 156.5709 561799.9281 -5.2715 -5.2969 PRESSURE: 60000 177.206 -65.6555 -24.7188 -347.07 208.414 10.1831 12.4866 -6.46186 174.474 GPRESSURE: 60000 225.015 -27.6678 -62.2036 -386.067 254.162 113.535 30.1342 -17.3121 180.842 PRESSAVG: 60000 -0.815272 -61.8174 3.46024 -82.7574 -15.8533 -1.94529 22.2775 24.1189 -1.32621 GPRESSAVG: 60000 -0.932167 -61.6081 3.31642 -82.5752 -15.6526 -2.30724 22.2663 24.1464 -1.36529 TIMING: 60000 CPU: 155.979, 0.00258458/step Wall: 155.979, 0.00258458/step, 0.315893 hours remaining, 200.710938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 571.1392 1767.6838 1772.7577 109.2781 -212505.2604 18272.5027 102.3163 0.0000 34616.6659 -155292.9166 300.2137 -189909.5826 -155203.0828 299.5318 186.6981 220.0066 560233.3529 -5.9983 -5.9834 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 60000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 60000 WRITING COORDINATES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 60000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 161.176 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 161.176 LDB: =============== DONE WITH MIGRATION ================ 161.177 LDB: ============= START OF LOAD BALANCING ============== 161.436 LDB: Largest compute 5788 load 0.017988 is 15.1% of average load 0.119447 LDB: Average compute 0.001337 is 1.1% of average load 0.119447 LDB: TIME 161.44 LOAD: AVG 0.119447 MAX 0.170523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.758 MB LDB: TIME 161.44 LOAD: AVG 0.119447 MAX 0.170523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.871 MB LDB: TIME 161.441 LOAD: AVG 0.119447 MAX 0.170523 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.871 MB LDB: ============== END OF LOAD BALANCING =============== 161.442 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 161.447 PRESSURE: 61000 -38.5639 56.8775 251.488 -61.9136 -139.662 49.0631 193.33 -44.0844 -308.649 GPRESSURE: 61000 -30.636 42.9608 349.465 -41.3831 -87.1825 13.9288 25.9283 -43.4302 -279.969 PRESSAVG: 61000 53.7211 -23.0897 -8.48356 -55.7982 -4.78812 57.1563 -8.01485 51.8387 -39.9079 GPRESSAVG: 61000 53.8224 -23.333 -7.90594 -55.6352 -5.29846 57.223 -8.44937 51.9316 -39.5181 TIMING: 61000 CPU: 158.595, 0.00261608/step Wall: 158.595, 0.00261608/step, 0.319017 hours remaining, 202.441406 MB of memory in use. ENERGY: 61000 597.2862 1746.6518 1770.1990 111.3735 -212248.8685 18143.8157 121.7371 0.0000 34291.8737 -155465.9316 297.3969 -189757.8052 -155371.5247 299.2239 -162.2917 -132.5958 561814.1887 3.0084 3.0019 PRESSURE: 62000 126.213 -0.267888 71.9574 3.81072 14.071 5.81952 71.913 44.1699 210.041 GPRESSURE: 62000 107.823 -0.251435 74.1153 -19.788 66.9858 63.4951 63.0817 78.6347 271.263 PRESSAVG: 62000 -20.2983 26.4828 30.9551 3.10691 -30.7023 -7.37739 20.4503 -7.59085 50.5295 GPRESSAVG: 62000 -20.3164 26.241 31.0639 3.24599 -30.6761 -7.46401 20.2649 -7.29387 50.4738 TIMING: 62000 CPU: 161.18, 0.00258461/step Wall: 161.18, 0.00258461/step, 0.314461 hours remaining, 202.441406 MB of memory in use. ENERGY: 62000 568.0791 1718.1596 1768.9108 108.1618 -212945.3497 18593.8279 124.8546 0.0000 34581.8231 -155481.5329 299.9115 -190063.3560 -155390.2667 298.3983 116.7751 148.6907 561663.2283 -0.1571 -0.1729 PRESSURE: 63000 -38.7191 34.9667 13.6097 -119.238 -83.9398 -199.092 -123.358 -122.366 -3.91499 GPRESSURE: 63000 -22.2757 -1.40829 3.42966 -147.256 2.47084 -178.581 -98.6557 -113.85 -3.91903 PRESSAVG: 63000 10.1744 29.3709 -6.49121 35.5227 6.9389 40.5971 16.8135 29.7812 -8.07907 GPRESSAVG: 63000 10.2224 29.6865 -6.7267 35.2043 6.90775 40.833 16.8893 29.6301 -8.30692 TIMING: 63000 CPU: 163.768, 0.00258791/step Wall: 163.768, 0.00258791/step, 0.314143 hours remaining, 202.441406 MB of memory in use. ENERGY: 63000 534.7525 1720.7223 1790.5863 105.4554 -212148.9279 18053.3207 107.3063 0.0000 34364.5043 -155472.2800 298.0268 -189836.7844 -155375.6032 298.0451 -42.1913 -7.9080 562436.1066 3.0114 2.9411 PRESSURE: 64000 79.549 -21.6269 -88.7328 50.0147 -171.722 74.5313 -100.737 43.1639 -157.289 GPRESSURE: 64000 149.803 -16.332 -80.4739 84.0501 -156.566 85.7888 -75.2269 64.6924 -138.544 PRESSAVG: 64000 30.5596 -3.65602 -32.9597 -48.4198 -51.6201 -32.5628 -39.6935 -10.7097 38.7743 GPRESSAVG: 64000 30.6293 -3.76614 -32.9919 -48.2152 -51.6155 -32.4824 -39.4723 -10.5966 38.5637 TIMING: 64000 CPU: 166.348, 0.00258052/step Wall: 166.348, 0.00258052/step, 0.312529 hours remaining, 202.558594 MB of memory in use. ENERGY: 64000 590.2958 1719.4905 1783.0973 97.4380 -212333.1377 18203.9743 102.7885 0.0000 34540.7716 -155295.2818 299.5555 -189836.0534 -155203.7415 298.7178 -83.1542 -48.4359 562303.1468 5.9046 5.8591 LDB: ============= START OF LOAD BALANCING ============== 171.528 LDB: ============== END OF LOAD BALANCING =============== 171.528 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 171.53 LDB: ============= START OF LOAD BALANCING ============== 171.789 LDB: Largest compute 5841 load 0.018181 is 15.2% of average load 0.119532 LDB: Average compute 0.001341 is 1.1% of average load 0.119532 LDB: TIME 171.792 LOAD: AVG 0.119532 MAX 0.169261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.184 MB LDB: TIME 171.793 LOAD: AVG 0.119532 MAX 0.169261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.387 MB LDB: TIME 171.793 LOAD: AVG 0.119532 MAX 0.169261 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.387 MB LDB: ============== END OF LOAD BALANCING =============== 171.794 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 171.799 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 65000 WRITING COORDINATES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 65000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 65000 -94.8774 -116.166 85.1254 -128.959 217.649 49.7313 300.531 -8.76038 -47.6606 GPRESSURE: 65000 9.22947 -160.051 161.828 -28.2684 218.511 87.4166 307.9 2.48075 -53.9062 PRESSAVG: 65000 -29.1555 10.2307 25.4435 53.6185 40.1754 4.29728 22.8213 -3.85619 -10.2493 GPRESSAVG: 65000 -29.5148 10.2396 25.2206 53.4077 40.1348 4.4888 23.1315 -4.54776 -10.0403 TIMING: 65000 CPU: 168.96, 0.00261159/step Wall: 168.96, 0.00261159/step, 0.315568 hours remaining, 204.441406 MB of memory in use. ENERGY: 65000 597.0185 1752.4876 1791.9863 110.0063 -212401.5249 18329.0139 112.0288 0.0000 34268.1793 -155440.8042 297.1914 -189708.9835 -155350.4052 298.8775 25.0369 57.9447 561643.3528 0.2569 0.1932 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 PRESSURE: 66000 120.042 77.8262 -237.964 9.92513 79.3999 76.1719 -205.028 44.1974 146.83 GPRESSURE: 66000 96.6631 58.0916 -167.54 -8.664 149.62 22.3316 -247.542 28.2079 200.452 PRESSAVG: 66000 -9.40792 19.4335 11.7216 6.58432 -30.3624 -8.0066 48.5694 -22.5323 39.6463 GPRESSAVG: 66000 -9.28533 19.4634 11.9386 6.35388 -30.5768 -8.73071 48.3331 -21.6826 39.7979 TIMING: 66000 CPU: 171.543, 0.0025835/step Wall: 171.543, 0.0025835/step, 0.311456 hours remaining, 204.441406 MB of memory in use. ENERGY: 66000 620.0756 1750.6729 1807.5195 100.4211 -212879.9741 18552.2660 103.1044 0.0000 34429.0794 -155516.8353 298.5868 -189945.9147 -155427.1603 298.5453 115.4239 148.9117 561133.0310 -0.0414 -0.0214 PRESSURE: 67000 158.183 58.4519 126.867 -54.7359 93.6902 73.9772 123.259 65.996 89.2613 GPRESSURE: 67000 218.878 -57.6742 70.1138 12.3363 101.583 -10.2718 133.168 86.4982 122.113 PRESSAVG: 67000 -23.904 7.82377 18.101 -19.9243 12.1306 19.9655 -8.56889 -6.74038 12.1311 GPRESSAVG: 67000 -24.0357 8.05181 18.0698 -19.6966 12.6186 19.8818 -8.42242 -7.37287 11.8261 TIMING: 67000 CPU: 174.139, 0.0025956/step Wall: 174.139, 0.0025956/step, 0.312193 hours remaining, 204.457031 MB of memory in use. ENERGY: 67000 604.6921 1768.0985 1812.8452 101.7894 -212624.6065 18473.3326 123.1405 0.0000 34744.4568 -154996.2515 301.3219 -189740.7082 -154908.1076 299.0819 113.7115 147.5246 560208.4693 0.1192 0.1363 PRESSURE: 68000 73.4965 83.2182 19.7744 -22.875 194.776 22.3223 -12.8238 134.156 128.186 GPRESSURE: 68000 150.75 101.449 -46.5339 68.1704 197.33 2.34503 28.9657 179.316 152.895 PRESSAVG: 68000 4.91121 -42.1311 -32.4799 -10.8818 33.232 15.0932 -0.0583481 30.119 -32.3202 GPRESSAVG: 68000 4.87695 -42.311 -32.3113 -11.1636 32.3981 14.7951 -0.034841 30.5292 -31.7778 TIMING: 68000 CPU: 176.727, 0.00258757/step Wall: 176.727, 0.00258757/step, 0.310508 hours remaining, 204.457031 MB of memory in use. ENERGY: 68000 556.1450 1748.4978 1754.1152 104.3636 -212642.3024 18395.8665 115.1569 0.0000 34660.0443 -155308.1132 300.5899 -189968.1575 -155213.3168 299.5843 132.1528 166.9916 560344.5161 1.9410 1.8324 LDB: ============= START OF LOAD BALANCING ============== 181.907 LDB: ============== END OF LOAD BALANCING =============== 181.907 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 181.909 LDB: ============= START OF LOAD BALANCING ============== 182.169 LDB: Largest compute 5841 load 0.017593 is 14.7% of average load 0.119542 LDB: Average compute 0.001338 is 1.1% of average load 0.119542 LDB: TIME 182.172 LOAD: AVG 0.119542 MAX 0.171221 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.281 MB LDB: TIME 182.172 LOAD: AVG 0.119542 MAX 0.171221 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.281 MB LDB: TIME 182.173 LOAD: AVG 0.119542 MAX 0.171221 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.281 MB LDB: ============== END OF LOAD BALANCING =============== 182.174 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 182.179 Info: useSync: 0 useProxySync: 0 PRESSURE: 69000 115.561 4.10839 69.6587 -119.803 188.214 177.622 41.6348 113.819 281.467 GPRESSURE: 69000 232.243 4.06694 71.2111 -155.755 148.162 144.693 7.08147 41.3837 294.078 PRESSAVG: 69000 -30.2586 -6.44782 18.9361 -4.16633 21.1901 27.6982 -17.0454 42.5075 6.73115 GPRESSAVG: 69000 -30.1363 -6.39739 18.5207 -4.2172 21.6059 28.3203 -16.9068 41.86 6.2554 TIMING: 69000 CPU: 179.33, 0.00260364/step Wall: 179.33, 0.00260364/step, 0.311713 hours remaining, 204.390625 MB of memory in use. ENERGY: 69000 593.3601 1739.9359 1784.8895 89.4461 -212972.9456 18669.3727 103.2826 0.0000 34354.4644 -155638.1945 297.9397 -189992.6588 -155542.8978 298.2326 195.0808 224.8277 561519.5327 -0.7791 -0.7583 PRESSURE: 70000 -181.489 258.419 70.2723 208.951 118.455 24.2051 23.8687 -5.67033 -156.868 GPRESSURE: 70000 -143.206 266.016 101.504 198.652 139.885 22.9798 69.9234 -73.4833 -107.691 PRESSAVG: 70000 -55.732 -0.897331 -27.4581 16.3588 23.8522 32.0929 -46.4051 31.1088 23.351 GPRESSAVG: 70000 -55.8664 -1.27452 -27.7631 16.8834 23.7346 32.5702 -46.5146 31.2132 23.6769 TIMING: 70000 CPU: 181.916, 0.0025862/step Wall: 181.916, 0.0025862/step, 0.308908 hours remaining, 204.394531 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: 70000 564.5473 1766.1794 1788.3599 108.7722 -212573.3845 18259.7097 110.9578 0.0000 34645.8427 -155329.0154 300.4667 -189974.8581 -155239.2677 298.6918 -73.3004 -37.0041 560233.8308 -2.8429 -2.8183 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 70000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 70000 WRITING COORDINATES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 70000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 71000 -52.9158 21.2912 -106.948 5.27152 -12.7407 38.6747 85.5294 -2.43275 -75.4155 GPRESSURE: 71000 -17.1034 95.2931 -87.9152 -16.0279 -2.06134 49.8163 176.869 -0.90871 -15.9068 PRESSAVG: 71000 -37.6136 -9.03582 7.16531 6.5298 17.2849 2.36508 23.9859 6.22919 -1.85753 GPRESSAVG: 71000 -37.5342 -8.82117 7.13447 5.91894 17.5409 1.99313 24.4652 6.54866 -1.87819 TIMING: 71000 CPU: 184.636, 0.0027197/step Wall: 184.636, 0.0027197/step, 0.324097 hours remaining, 204.535156 MB of memory in use. ENERGY: 71000 578.5607 1758.0915 1772.1243 110.8708 -212509.4307 18104.5445 114.8614 0.0000 34425.0360 -155645.3416 298.5518 -190070.3776 -155552.3699 298.9938 -47.0240 -11.6905 560066.3958 -7.3954 -7.2905 PRESSURE: 72000 254.641 -61.9391 122.321 -211.579 -57.8278 -65.8742 107.888 -118.114 -68.1897 GPRESSURE: 72000 313.258 -125.82 38.4853 -162.104 -8.1187 -42.5458 134.473 -60.9216 -78.4495 PRESSAVG: 72000 -14.6865 -4.91667 16.7847 0.574842 3.69507 -66.9201 32.8043 -48.0981 -2.34372 GPRESSAVG: 72000 -14.8777 -4.91992 16.9981 0.809919 3.96995 -67.0086 32.645 -48.4331 -2.37551 TIMING: 72000 CPU: 187.219, 0.00258251/step Wall: 187.219, 0.00258251/step, 0.307032 hours remaining, 204.519531 MB of memory in use. ENERGY: 72000 585.2178 1696.7974 1747.7753 96.9939 -212630.7502 18450.9675 112.1013 0.0000 34548.8766 -155392.0204 299.6258 -189940.8970 -155295.5397 298.9466 42.8744 75.5631 561105.7643 -4.4451 -4.4278 LDB: ============= START OF LOAD BALANCING ============== 192.399 LDB: ============== END OF LOAD BALANCING =============== 192.399 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 192.401 LDB: ============= START OF LOAD BALANCING ============== 192.66 LDB: Largest compute 5841 load 0.017567 is 14.7% of average load 0.119509 LDB: Average compute 0.001337 is 1.1% of average load 0.119509 LDB: TIME 192.664 LOAD: AVG 0.119509 MAX 0.171454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.469 MB LDB: TIME 192.664 LOAD: AVG 0.119509 MAX 0.171454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.469 MB LDB: TIME 192.664 LOAD: AVG 0.119509 MAX 0.171454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 192.666 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 192.67 PRESSURE: 73000 5.4843 -174.916 -28.3658 -169.557 163.171 220.469 89.5758 149.791 27.9022 GPRESSURE: 73000 30.7229 -170.923 -31.5379 -94.7639 141.389 212.304 88.4363 147.147 115.372 PRESSAVG: 73000 -21.2006 9.07334 25.2707 23.305 3.73188 12.7024 39.5144 -8.15603 17.1966 GPRESSAVG: 73000 -20.9569 9.00784 25.5723 23.1905 3.53029 13.1036 39.0502 -8.24929 17.0028 TIMING: 73000 CPU: 189.819, 0.00260003/step Wall: 189.819, 0.00260003/step, 0.308392 hours remaining, 203.871094 MB of memory in use. ENERGY: 73000 608.0614 1718.5986 1785.1784 97.7504 -212701.6159 18406.3711 107.3533 0.0000 34436.4364 -155541.8663 298.6506 -189978.3027 -155449.7116 298.4350 65.5191 95.8278 560736.7366 -0.0907 -0.1413 PRESSURE: 74000 -49.0716 6.1927 55.8818 38.0089 -100.78 51.9772 -20.2207 98.9234 -80.0338 GPRESSURE: 74000 -26.6468 108.15 34.749 26.3561 -24.6174 139.956 67.2364 85.2122 -83.2017 PRESSAVG: 74000 4.9371 -21.4658 4.27846 6.33509 -15.2926 3.46701 32.1522 13.9565 18.7322 GPRESSAVG: 74000 4.9931 -21.5666 4.11453 6.42113 -15.4614 3.44175 32.7742 14.0061 18.7684 TIMING: 74000 CPU: 192.404, 0.00258514/step Wall: 192.404, 0.00258514/step, 0.305909 hours remaining, 204.277344 MB of memory in use. ENERGY: 74000 580.2362 1695.7925 1780.5850 103.4071 -212164.5696 18346.6339 105.2674 0.0000 34426.1991 -155126.4483 298.5619 -189552.6474 -155035.8642 299.0072 -76.6285 -44.8220 563185.8304 2.7922 2.7667 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 75000 WRITING COORDINATES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 75000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 75000 -103.969 -26.3381 -42.0555 45.2972 -143.827 -93.6866 42.2862 -99.5491 165.816 GPRESSURE: 75000 -39.5286 -42.6537 -27.1411 45.5592 -115.689 -134.491 19.7715 54.1232 178.721 PRESSAVG: 75000 -9.03013 6.96277 -25.2865 -29.8943 -11.635 -51.1354 1.35574 -40.2616 18.8385 GPRESSAVG: 75000 -9.36172 6.84426 -24.8436 -29.9994 -11.5023 -51.1949 0.820421 -40.0235 18.8025 TIMING: 75000 CPU: 195.238, 0.00283439/step Wall: 195.238, 0.00283439/step, 0.334615 hours remaining, 204.402344 MB of memory in use. ENERGY: 75000 576.9387 1719.7000 1769.2115 97.6795 -212038.3040 18224.0330 108.1213 0.0000 34561.6089 -154981.0111 299.7362 -189542.6199 -154890.7561 299.8411 -27.3266 7.8346 562527.7021 -0.6089 -0.6872 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 PRESSURE: 76000 -46.5413 85.6225 13.7983 65.9927 -42.619 19.6631 -52.6855 9.05529 -30.1306 GPRESSURE: 76000 -58.0602 141.399 21.3849 60.5831 32.9013 -20.38 -35.2515 14.8323 1.30264 PRESSAVG: 76000 -39.2708 -24.6839 -35.4359 -20.1826 24.8311 12.7534 17.4969 10.5099 1.11513 GPRESSAVG: 76000 -39.5779 -24.7483 -35.7929 -20.3252 24.9231 12.4468 17.7935 10.3102 1.01552 TIMING: 76000 CPU: 197.826, 0.00258815/step Wall: 197.826, 0.00258815/step, 0.304827 hours remaining, 204.402344 MB of memory in use. ENERGY: 76000 580.5458 1760.1193 1778.8436 98.9994 -212056.6072 18235.0639 101.0842 0.0000 34562.5095 -154939.4413 299.7440 -189501.9508 -154849.2871 300.0428 -39.7637 -7.9521 561899.9132 -4.4415 -4.5464 LDB: ============= START OF LOAD BALANCING ============== 203.007 LDB: ============== END OF LOAD BALANCING =============== 203.007 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.009 LDB: ============= START OF LOAD BALANCING ============== 203.269 LDB: Largest compute 5841 load 0.017834 is 14.9% of average load 0.119623 LDB: Average compute 0.001338 is 1.1% of average load 0.119623 LDB: TIME 203.272 LOAD: AVG 0.119623 MAX 0.169002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.395 MB LDB: TIME 203.273 LOAD: AVG 0.119623 MAX 0.169002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.594 MB LDB: TIME 203.273 LOAD: AVG 0.119623 MAX 0.169002 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.594 MB LDB: ============== END OF LOAD BALANCING =============== 203.275 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 203.279 PRESSURE: 77000 390.843 -189.582 -5.094 -108.462 104.971 -145.634 -100.407 -120.569 252.173 GPRESSURE: 77000 418.083 -151.266 -84.5991 -149.974 154.103 -113.141 -30.1501 -183.836 297.68 PRESSAVG: 77000 -12.6936 -9.78624 -4.62957 -16.88 12.0456 5.16707 -0.814005 8.97585 7.06895 GPRESSAVG: 77000 -12.2949 -9.94095 -4.53207 -16.6208 11.8136 5.27957 -1.20567 9.27298 7.34015 TIMING: 77000 CPU: 200.425, 0.00259831/step Wall: 200.425, 0.00259831/step, 0.305302 hours remaining, 202.367188 MB of memory in use. ENERGY: 77000 569.7033 1792.8946 1771.9927 94.4998 -212553.2522 18436.8538 117.0711 0.0000 34503.2683 -155266.9685 299.2302 -189770.2368 -155171.7449 299.2054 249.3290 289.9554 559770.6112 2.1403 2.2863 PRESSURE: 78000 -120.436 -74.9594 -97.7157 45.7321 -199.943 -60.6097 -57.4992 -87.1118 -240.675 GPRESSURE: 78000 -132.329 22.9977 -62.6675 -7.65034 -97.2642 -60.3257 -48.2934 -113.684 -241.322 PRESSAVG: 78000 17.9255 25.7289 -30.8329 31.2197 -24.0603 -32.4199 -2.96565 -25.5818 8.02299 GPRESSAVG: 78000 17.9824 25.7515 -31.2159 31.4306 -23.5979 -32.4798 -2.48625 -25.5446 7.73092 TIMING: 78000 CPU: 203.007, 0.00258242/step Wall: 203.007, 0.00258242/step, 0.302717 hours remaining, 202.367188 MB of memory in use. ENERGY: 78000 574.2798 1748.7818 1764.3398 101.4791 -212233.6449 18007.1591 107.0763 0.0000 34490.4312 -155440.0977 299.1189 -189930.5289 -155340.9379 299.0927 -187.0184 -156.9715 560941.5700 0.6294 0.7051 PRESSURE: 79000 110.572 52.9294 -9.95394 7.14547 -18.0875 32.1596 -103.033 55.763 21.632 GPRESSURE: 79000 153.737 78.1092 64.8377 66.348 -2.39839 -7.05918 -153.309 19.0393 76.2922 PRESSAVG: 79000 -20.7998 7.99793 4.67494 -3.67691 11.8757 -18.1591 0.757435 1.02472 10.0459 GPRESSAVG: 79000 -20.7399 8.05046 4.94161 -3.49468 11.8875 -18.3475 0.738573 1.03639 9.99072 TIMING: 79000 CPU: 205.587, 0.00258034/step Wall: 205.587, 0.00258034/step, 0.301756 hours remaining, 202.367188 MB of memory in use. ENERGY: 79000 603.0014 1773.6877 1788.2172 99.9738 -212640.3567 18366.8968 106.0707 0.0000 34381.0048 -155521.5043 298.1699 -189902.5090 -155431.5767 298.2858 38.0388 75.8768 561142.1492 0.3739 0.3794 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES PRESSURE: 80000 21.5159 149.886 -130.836 207.063 121.886 -85.6177 -67.6998 -158.945 119.981 GPRESSURE: 80000 50.2223 61.481 -236.671 207.911 188.451 -111.098 39.9401 -156.052 135.38 PRESSAVG: 80000 -13.7122 2.83599 -32.7551 -17.4697 51.4941 -14.0134 -40.039 -10.8638 -39.6187 GPRESSAVG: 80000 -13.8729 2.88742 -32.6121 -17.8737 51.5042 -13.8541 -40.2308 -11.25 -39.4332 TIMING: 80000 CPU: 208.187, 0.00259962/step Wall: 208.187, 0.00259962/step, 0.303289 hours remaining, 202.367188 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: 80000 585.3639 1754.1707 1762.8129 99.7346 -212217.6558 18318.6562 109.2853 0.0000 34512.0313 -155075.6011 299.3062 -189587.6324 -154986.7314 299.5326 87.7943 124.6844 561816.3965 -0.6123 -0.6006 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 213.373 LDB: ============== END OF LOAD BALANCING =============== 213.373 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.374 LDB: ============= START OF LOAD BALANCING ============== 213.633 LDB: Largest compute 5788 load 0.017786 is 14.9% of average load 0.119603 LDB: Average compute 0.001339 is 1.1% of average load 0.119603 LDB: TIME 213.636 LOAD: AVG 0.119603 MAX 0.171362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.648 MB LDB: TIME 213.637 LOAD: AVG 0.119603 MAX 0.171362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.719 MB LDB: TIME 213.637 LOAD: AVG 0.119603 MAX 0.171362 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.719 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 213.638 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 213.643 PRESSURE: 81000 -78.1335 -0.122249 17.1081 -36.4899 -87.3094 13.7842 -101.88 -74.3416 -27.5926 GPRESSURE: 81000 -33.8995 -72.3228 18.6124 -37.8319 -44.7073 150.916 -100.347 -115.936 -11.6987 PRESSAVG: 81000 -54.9849 -11.1095 -23.6421 8.93854 10.4342 -16.1505 -32.2273 -18.3645 36.6787 GPRESSAVG: 81000 -55.2202 -11.3386 -23.8452 9.51655 10.0626 -15.8964 -31.9889 -18.0066 36.8322 TIMING: 81000 CPU: 210.796, 0.0026091/step Wall: 210.796, 0.0026091/step, 0.30367 hours remaining, 203.894531 MB of memory in use. ENERGY: 81000 609.3425 1724.8676 1759.1851 104.2970 -212506.0573 18263.3762 118.4018 0.0000 34623.5184 -155303.0687 300.2731 -189926.5871 -155206.3293 299.4486 -64.3452 -30.1018 562324.3568 -2.6240 -2.7751 PRESSURE: 82000 -91.6896 -20.0342 213.537 -55.4807 -303.803 -85.6401 247.02 -62.0451 19.919 GPRESSURE: 82000 -59.9326 0.370858 268.931 -59.9173 -250.335 -62.08 187.703 -80.2975 24.2638 PRESSAVG: 82000 11.9797 -23.9055 27.8218 -12.1684 -47.1318 -2.36308 8.5964 21.2329 34.6532 GPRESSAVG: 82000 12.068 -23.8818 28.3001 -12.91 -47.3556 -2.23616 8.60262 20.9802 34.5413 TIMING: 82000 CPU: 213.378, 0.00258234/step Wall: 213.378, 0.00258234/step, 0.299838 hours remaining, 204.093750 MB of memory in use. ENERGY: 82000 593.9373 1778.0480 1773.0571 99.3663 -212157.2994 18054.2260 102.7843 0.0000 34367.8477 -155388.0328 298.0558 -189755.8805 -155294.3861 299.2271 -125.1910 -95.3346 561696.9686 -0.1663 -0.2488 PRESSURE: 83000 -228.408 111.173 13.1434 218.614 -51.7037 -133.736 -106.95 -136.571 -527.665 GPRESSURE: 83000 -202.624 135.032 -28.5308 205.714 -30.2079 -101.215 -106.282 -128.305 -468.271 PRESSAVG: 83000 11.8872 30.6322 14.1864 51.4386 -2.94402 4.01171 39.7257 -12.7984 -8.79383 GPRESSAVG: 83000 11.9012 30.9407 13.673 51.5162 -2.88506 4.31066 39.6287 -12.7058 -8.779 TIMING: 83000 CPU: 215.963, 0.00258456/step Wall: 215.963, 0.00258456/step, 0.299378 hours remaining, 204.093750 MB of memory in use. ENERGY: 83000 615.9884 1708.8398 1757.3559 98.0172 -211966.8335 17838.9644 109.2124 0.0000 34480.5514 -155357.9039 299.0332 -189838.4554 -155262.2976 299.0099 -269.2590 -233.7010 562149.2573 0.0498 0.0790 PRESSURE: 84000 -304.862 -6.87998 5.37157 5.43498 -228.285 13.6517 -4.97369 60.7962 50.9514 GPRESSURE: 84000 -218.915 -23.7962 -45.7044 47.4334 -236.092 64.8423 62.2027 45.357 74.7227 PRESSAVG: 84000 5.53062 20.7093 13.5128 3.18419 16.3973 6.53161 26.6698 17.0125 -17.8834 GPRESSAVG: 84000 5.63919 20.2979 13.6 3.03423 16.4952 6.06129 26.7653 17.1831 -18.084 TIMING: 84000 CPU: 218.55, 0.00258669/step Wall: 218.55, 0.00258669/step, 0.298906 hours remaining, 204.093750 MB of memory in use. ENERGY: 84000 588.2690 1749.1793 1797.6324 104.5832 -212030.9270 17884.8383 108.6999 0.0000 34421.4378 -155376.2872 298.5206 -189797.7249 -155278.4052 298.8035 -160.7317 -126.7615 560848.1980 1.3482 1.3501 LDB: ============= START OF LOAD BALANCING ============== 223.729 LDB: ============== END OF LOAD BALANCING =============== 223.729 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 223.731 LDB: ============= START OF LOAD BALANCING ============== 223.989 LDB: Largest compute 5788 load 0.018070 is 15.1% of average load 0.119688 LDB: Average compute 0.001339 is 1.1% of average load 0.119688 LDB: TIME 223.992 LOAD: AVG 0.119688 MAX 0.170003 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.586 MB LDB: TIME 223.993 LOAD: AVG 0.119688 MAX 0.170003 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.652 MB LDB: TIME 223.993 LOAD: AVG 0.119688 MAX 0.170003 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.652 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 223.995 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 223.999 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES PRESSURE: 85000 47.0116 104.868 -36.675 195.658 -160.321 5.61442 0.124011 -42.0836 -162.299 GPRESSURE: 85000 60.2877 128.269 0.234776 162.5 -110.997 7.76974 -57.4141 -23.4061 -121.362 PRESSAVG: 85000 19.3893 14.1838 13.9592 11.6072 -4.2326 -6.92873 9.36107 -3.08138 -10.6545 GPRESSAVG: 85000 19.2471 14.3017 13.5804 11.874 -4.17642 -7.11251 9.07596 -2.73268 -10.5772 TIMING: 85000 CPU: 221.246, 0.00269661/step Wall: 221.246, 0.00269661/step, 0.310859 hours remaining, 203.445312 MB of memory in use. ENERGY: 85000 597.0627 1750.4743 1767.9142 98.0798 -212214.6918 18162.0997 119.0282 0.0000 34546.4846 -155173.5483 299.6050 -189720.0329 -155074.6812 299.5103 -91.8697 -57.3572 562561.5266 1.5007 1.4978 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 86000 2.56201 -43.9164 23.8018 -109.184 -124.251 143.603 46.6684 208.478 -226.659 GPRESSURE: 86000 32.1695 -138.346 -22.3781 -21.9032 -54.3601 80.6235 107.268 238.724 -231.506 PRESSAVG: 86000 83.1985 -20.7287 -37.7859 -31.1669 -62.3627 34.1696 -13.9784 44.1986 -30.2785 GPRESSAVG: 86000 83.283 -20.8902 -37.8372 -30.9435 -62.4228 34.4549 -14.2448 43.4252 -30.2592 TIMING: 86000 CPU: 223.842, 0.00259532/step Wall: 223.842, 0.00259532/step, 0.298462 hours remaining, 203.750000 MB of memory in use. ENERGY: 86000 592.6253 1789.3330 1779.0742 101.1421 -212252.3473 18146.0008 109.8051 0.0000 34388.4455 -155345.9213 298.2344 -189734.3668 -155259.9859 299.3097 -116.1161 -84.5656 562521.3802 -3.1476 -3.1330 PRESSURE: 87000 -21.8154 58.9961 217.537 121.097 -42.078 111.404 159.233 132.088 25.0445 GPRESSURE: 87000 -11.4462 83.7212 246.042 76.6643 -28.6599 129.407 228.771 114.95 109.515 PRESSAVG: 87000 41.7626 -19.7697 35.6576 -25.7486 -12.6459 25.7966 49.2349 -1.46385 -19.9418 GPRESSAVG: 87000 41.772 -19.8146 35.2204 -25.9708 -12.7852 25.2278 50.0251 -0.646158 -19.6011 TIMING: 87000 CPU: 226.43, 0.00258853/step Wall: 226.43, 0.00258853/step, 0.296962 hours remaining, 203.750000 MB of memory in use. ENERGY: 87000 581.6973 1747.0165 1761.6713 97.1799 -212301.0812 18249.3993 107.9847 0.0000 34633.8934 -155122.2387 300.3631 -189756.1321 -155028.3948 299.3310 -12.9496 23.1362 562319.6504 3.0583 3.1286 PRESSURE: 88000 -243.879 -22.562 -74.4755 -96.7334 -117.072 59.1117 -62.5262 57.2537 -1.28955 GPRESSURE: 88000 -183.621 -3.24851 -157.182 -52.3839 -59.0747 28.614 -3.63063 54.9512 -24.8456 PRESSAVG: 88000 -17.7959 13.1087 -51.698 41.0059 0.574066 22.3066 -62.4463 15.9468 8.78224 GPRESSAVG: 88000 -17.5869 13.1866 -51.625 41.2269 0.33189 22.4743 -62.7353 15.7581 8.5933 TIMING: 88000 CPU: 229.018, 0.00258809/step Wall: 229.018, 0.00258809/step, 0.296193 hours remaining, 203.750000 MB of memory in use. ENERGY: 88000 578.7259 1759.1062 1739.2196 108.2179 -212248.4914 18139.1727 113.4996 0.0000 34461.4267 -155349.1228 298.8674 -189810.5495 -155249.4385 299.5598 -120.7468 -89.1805 562053.4877 -2.8132 -2.8872 LDB: ============= START OF LOAD BALANCING ============== 234.197 LDB: ============== END OF LOAD BALANCING =============== 234.197 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 234.199 LDB: ============= START OF LOAD BALANCING ============== 234.458 LDB: Largest compute 5788 load 0.017784 is 14.9% of average load 0.119621 LDB: Average compute 0.001339 is 1.1% of average load 0.119621 LDB: TIME 234.462 LOAD: AVG 0.119621 MAX 0.170559 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.062 MB LDB: TIME 234.462 LOAD: AVG 0.119621 MAX 0.170559 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.062 MB LDB: TIME 234.462 LOAD: AVG 0.119621 MAX 0.170559 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 234.464 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 234.469 PRESSURE: 89000 221.186 13.9323 -39.8473 54.5439 -122.38 55.0753 -38.7087 75.6163 72.4081 GPRESSURE: 89000 187.289 116.221 -38.9587 -33.9632 -56.5833 -38.9798 -28.0114 118.273 138.753 PRESSAVG: 89000 22.6432 -3.7295 -5.25929 15.4244 9.35748 -5.81228 -30.1133 -7.68563 -28.0217 GPRESSAVG: 89000 22.3034 -3.11835 -4.85497 15.0783 9.28926 -5.44671 -30.3865 -8.15817 -27.9626 TIMING: 89000 CPU: 231.62, 0.00260175/step Wall: 231.62, 0.00260175/step, 0.297033 hours remaining, 203.515625 MB of memory in use. ENERGY: 89000 590.5274 1775.0056 1776.4896 88.8573 -212699.8278 18333.8568 103.6300 0.0000 34411.7970 -155619.6641 298.4369 -190031.4611 -155528.1066 298.7336 57.0713 89.8197 560602.0983 1.3263 1.2100 PRESSURE: 90000 -93.3826 -199.59 -48.7693 -147.449 256.719 -8.67984 -222.111 38.5809 31.216 GPRESSURE: 90000 -32.346 -121.37 -103.728 -102.182 256.424 -6.18857 -178.84 -57.6345 58.0424 PRESSAVG: 90000 52.9721 21.0217 26.2263 44.8047 -27.9009 7.09949 -8.47593 26.962 -8.296 GPRESSAVG: 90000 53.3236 20.7389 25.9963 44.7418 -27.9114 6.79929 -8.29373 26.8962 -8.80157 TIMING: 90000 CPU: 234.202, 0.00258223/step Wall: 234.202, 0.00258223/step, 0.294087 hours remaining, 203.515625 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 597.6871 1806.5161 1745.4851 97.2823 -212601.6639 18367.1048 113.5256 0.0000 34534.4879 -155339.5750 299.5010 -189874.0629 -155248.5867 298.5528 64.8507 94.0402 562014.9982 5.5917 5.5369 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING COORDINATES TO DCD FILE Equilibration.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: 91000 -40.4262 96.6524 -53.8745 135.388 32.5852 89.7969 -138.085 43.6687 33.6585 GPRESSURE: 91000 -15.9856 56.6759 -105.686 118.123 7.76283 80.6276 -137.006 50.368 130.787 PRESSAVG: 91000 -4.55693 -7.24848 -12.3812 41.5337 -8.06175 12.9284 -16.2974 10.3586 6.57559 GPRESSAVG: 91000 -4.55002 -7.32304 -12.386 42.0152 -8.15067 13.1404 -16.175 10.4149 6.85877 TIMING: 91000 CPU: 236.814, 0.00261196/step Wall: 236.814, 0.00261196/step, 0.296748 hours remaining, 203.515625 MB of memory in use. ENERGY: 91000 593.4843 1716.4641 1785.9298 111.2819 -212390.7981 18218.9263 104.1926 0.0000 34624.0556 -155236.4636 300.2778 -189860.5192 -155144.2699 298.8855 8.6058 40.8547 560778.4388 -2.0144 -1.9473 PRESSURE: 92000 -398.067 -42.1088 -66.3069 -31.0052 -506.626 -10.58 -153.73 35.6305 -420.232 GPRESSURE: 92000 -388.032 48.8108 -75.1399 -61.8615 -419.346 9.36571 -96.687 25.8663 -404.889 PRESSAVG: 92000 7.79824 9.83581 12.2931 -9.70982 -3.68432 7.06382 0.145216 -17.2999 6.27187 GPRESSAVG: 92000 7.56827 9.49167 12.5472 -9.32037 -3.23772 6.7222 -0.207297 -16.5508 6.25055 TIMING: 92000 CPU: 239.395, 0.00258079/step Wall: 239.395, 0.00258079/step, 0.29249 hours remaining, 203.515625 MB of memory in use. ENERGY: 92000 611.5900 1779.0819 1764.9096 96.2184 -211625.1307 17666.7912 112.4225 0.0000 34478.6967 -155115.4204 299.0171 -189594.1171 -155022.0812 299.7646 -441.6414 -404.0888 563682.5984 3.4619 3.5270 LDB: ============= START OF LOAD BALANCING ============== 244.577 LDB: ============== END OF LOAD BALANCING =============== 244.578 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 244.579 LDB: ============= START OF LOAD BALANCING ============== 244.839 LDB: Largest compute 5841 load 0.017858 is 14.9% of average load 0.119758 LDB: Average compute 0.001336 is 1.1% of average load 0.119758 LDB: TIME 244.843 LOAD: AVG 0.119758 MAX 0.171509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.762 MB LDB: TIME 244.843 LOAD: AVG 0.119758 MAX 0.171509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.785 MB LDB: TIME 244.843 LOAD: AVG 0.119758 MAX 0.171509 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.785 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 244.845 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 244.85 PRESSURE: 93000 3.26641 -124.621 -69.2994 44.2168 -60.1035 -99.2713 -124.21 -188.384 -193.646 GPRESSURE: 93000 36.2646 -22.7946 -85.6986 111.508 -33.693 -216.03 -102.974 -122.226 -163.544 PRESSAVG: 93000 2.75581 17.6225 -6.20773 26.6203 -30.3319 -45.0524 25.8985 -38.1985 28.7892 GPRESSAVG: 93000 3.02889 18.2495 -6.49524 25.8966 -30.3065 -45.0252 26.0654 -38.3629 28.5535 TIMING: 93000 CPU: 242.003, 0.00260755/step Wall: 242.003, 0.00260755/step, 0.294798 hours remaining, 202.097656 MB of memory in use. ENERGY: 93000 567.8730 1774.5149 1744.4498 103.0421 -212261.8154 18073.4911 109.7636 0.0000 34633.9660 -155254.7148 300.3637 -189888.6808 -155163.9061 299.8235 -83.4945 -53.6576 562845.2081 0.4043 0.4253 PRESSURE: 94000 17.509 17.6181 11.1262 59.8923 -19.5747 15.1172 118.509 -65.3904 273.443 GPRESSURE: 94000 81.0836 40.4584 -97.441 -5.99184 -22.2154 -27.0644 138.891 -31.4281 322.342 PRESSAVG: 94000 16.262 -9.49352 28.4428 -9.19319 -30.9079 23.4395 -10.3257 10.4165 -10.7278 GPRESSAVG: 94000 15.9624 -10.3088 28.6357 -8.87434 -30.9389 23.3919 -10.1459 10.7963 -10.4078 TIMING: 94000 CPU: 244.592, 0.00258983/step Wall: 244.592, 0.00258983/step, 0.292075 hours remaining, 202.097656 MB of memory in use. ENERGY: 94000 565.8428 1741.5075 1756.9537 85.4179 -212245.7324 18213.3080 105.9538 0.0000 34315.9678 -155460.7808 297.6059 -189776.7487 -155361.1000 298.6068 90.4590 127.0700 559720.0623 -8.4579 -8.4615 PRESSURE: 95000 -103.98 101.977 -160.841 -1.48838 358.418 -100.852 -191.87 -68.4734 -95.4962 GPRESSURE: 95000 -50.2743 25.2342 -163.612 -11.7008 426.025 -50.8768 -198.169 -83.7134 -119.27 PRESSAVG: 95000 46.15 23.9916 -2.26501 -3.64874 -0.551555 -8.36451 -8.69359 10.154 -40.914 GPRESSAVG: 95000 46.5111 24.1508 -2.29036 -3.29544 -0.671695 -8.71939 -8.58028 10.1842 -41.0859 TIMING: 95000 CPU: 247.177, 0.00258482/step Wall: 247.177, 0.00258482/step, 0.290793 hours remaining, 202.097656 MB of memory in use. ENERGY: 95000 581.2697 1722.0752 1791.9359 106.5190 -212762.6094 18573.9175 124.2926 0.0000 34484.3744 -155378.2252 299.0664 -189862.5996 -155281.3822 298.8436 52.9807 85.4936 562416.3780 1.5615 1.5845 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 95000 WRITING COORDINATES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 95000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 96000 154.136 7.80042 -11.1869 -14.3413 35.4888 -209.448 -72.0724 -105.376 -66.4077 GPRESSURE: 96000 208.986 -53.5671 -43.8066 40.8346 100.96 -184.211 -28.989 -100.126 -65.5779 PRESSAVG: 96000 -17.883 -18.9873 5.20916 -8.64191 30.4282 -5.84824 -10.0476 -9.06394 -22.3556 GPRESSAVG: 96000 -17.5217 -19.4953 5.09627 -9.11316 30.3701 -5.75895 -9.95392 -9.07058 -22.4777 TIMING: 96000 CPU: 249.825, 0.00264825/step Wall: 249.825, 0.00264825/step, 0.297192 hours remaining, 202.097656 MB of memory in use. ENERGY: 96000 575.9506 1747.0228 1765.7034 100.3626 -212544.9144 18300.0546 111.5844 0.0000 34283.4615 -155660.7744 297.3240 -189944.2359 -155564.3297 298.5467 41.0723 81.4559 562180.1393 -3.2701 -3.2098 LDB: ============= START OF LOAD BALANCING ============== 255.005 LDB: ============== END OF LOAD BALANCING =============== 255.005 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 255.007 LDB: ============= START OF LOAD BALANCING ============== 255.267 LDB: Largest compute 5788 load 0.017636 is 14.7% of average load 0.119692 LDB: Average compute 0.001339 is 1.1% of average load 0.119692 LDB: TIME 255.27 LOAD: AVG 0.119692 MAX 0.169507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.633 MB LDB: TIME 255.271 LOAD: AVG 0.119692 MAX 0.169507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.836 MB LDB: TIME 255.271 LOAD: AVG 0.119692 MAX 0.169507 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.836 MB LDB: ============== END OF LOAD BALANCING =============== 255.273 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 255.277 PRESSURE: 97000 -279.91 -36.2965 151.489 -88.3551 56.0664 -7.52805 229.3 -1.52804 -247.48 GPRESSURE: 97000 -240.565 -66.4984 121.448 -46.8788 78.9737 -54.6138 238.289 76.5482 -205.7 PRESSAVG: 97000 -9.13559 -20.9942 16.8974 -26.3352 -14.0426 -17.9654 0.743831 -8.89723 30.7527 GPRESSAVG: 97000 -9.30405 -20.5563 17.3982 -26.2797 -14.0522 -18.4126 0.73122 -8.76349 31.0495 TIMING: 97000 CPU: 252.427, 0.0026014/step Wall: 252.427, 0.0026014/step, 0.291212 hours remaining, 204.402344 MB of memory in use. ENERGY: 97000 602.4635 1764.9808 1790.3545 97.5839 -212137.0911 17976.9372 118.8645 0.0000 34339.4985 -155446.4081 297.8099 -189785.9067 -155361.2679 298.0942 -157.1077 -122.4303 560984.0080 2.5248 2.5644 PRESSURE: 98000 338.668 -104.704 -145.546 -111.553 107.096 -6.52205 -193.913 23.7022 -227.105 GPRESSURE: 98000 375.083 -211.437 -126.49 -67.9103 143.807 16.2587 -203.742 14.1355 -202.989 PRESSAVG: 98000 9.01835 3.21552 25.5172 -4.39915 19.0612 -17.4617 -1.38035 -29.5335 -31.3922 GPRESSAVG: 98000 9.02622 2.75798 25.4936 -4.01138 19.0833 -17.1858 -1.5612 -29.6972 -31.5348 TIMING: 98000 CPU: 255.014, 0.00258692/step Wall: 255.014, 0.00258692/step, 0.288872 hours remaining, 204.640625 MB of memory in use. ENERGY: 98000 598.8980 1708.7932 1789.4810 86.5707 -212685.1917 18314.2250 108.2730 0.0000 34657.8336 -155421.1171 300.5707 -190078.9507 -155332.0730 298.5818 72.8862 105.3003 560539.6393 -1.1042 -1.1417 PRESSURE: 99000 -234.561 80.9242 -27.9837 55.1567 -326.195 -27.9004 83.482 -62.3963 -216.778 GPRESSURE: 99000 -273.184 106.603 -63.1129 13.254 -262.28 -15.3212 123.527 -99.9928 -126.309 PRESSAVG: 99000 43.382 20.6105 13.7485 -14.5637 -26.7358 -22.5701 21.5621 -18.0117 1.57907 GPRESSAVG: 99000 43.2292 21.2119 13.6866 -15.0851 -26.4571 -21.8968 21.9178 -18.4857 1.66159 TIMING: 99000 CPU: 257.602, 0.00258786/step Wall: 257.602, 0.00258786/step, 0.288259 hours remaining, 204.640625 MB of memory in use. ENERGY: 99000 591.3138 1818.0558 1775.0665 110.2980 -211910.1086 17674.8506 109.2678 0.0000 34583.0001 -155248.2560 299.9217 -189831.2561 -155149.9474 298.6298 -259.1782 -220.5910 561956.3570 6.0751 6.1446 WRITING COORDINATES TO DCD FILE Equilibration.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 -87.3367 88.2418 160.151 63.6908 -178.929 -60.2544 89.9784 -25.1785 -95.7445 GPRESSURE: 100000 -55.0765 193.889 123.408 -1.67391 -105.334 -108.6 128.857 -47.7856 -100.636 PRESSAVG: 100000 11.4212 -7.03877 14.5064 46.3959 8.70713 -4.02075 -1.48784 8.36386 -21.1833 GPRESSAVG: 100000 11.7362 -7.1143 14.3071 46.517 8.72628 -4.69029 -1.46734 8.56403 -21.2323 TIMING: 100000 CPU: 260.276, 0.0026744/step Wall: 260.276, 0.0026744/step, 0.297156 hours remaining, 204.640625 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: 100000 618.1675 1737.9062 1795.0578 101.4897 -212377.3604 18248.3092 121.8852 0.0000 34415.5532 -155338.9917 298.4695 -189754.5449 -155247.4245 299.1393 -120.6700 -87.0156 561997.8649 -0.3517 -0.2566 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 LDB: ============= START OF LOAD BALANCING ============== 265.456 LDB: ============== END OF LOAD BALANCING =============== 265.456 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 265.457 LDB: ============= START OF LOAD BALANCING ============== 265.715 LDB: Largest compute 5788 load 0.017764 is 14.8% of average load 0.119705 LDB: Average compute 0.001336 is 1.1% of average load 0.119705 LDB: TIME 265.718 LOAD: AVG 0.119705 MAX 0.169555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.723 MB LDB: TIME 265.719 LOAD: AVG 0.119705 MAX 0.169555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.746 MB LDB: TIME 265.719 LOAD: AVG 0.119705 MAX 0.169555 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.746 MB LDB: ============== END OF LOAD BALANCING =============== 265.721 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 265.725 PRESSURE: 101000 -302.767 52.7122 -79.403 193.071 10.9488 -34.0697 -149.945 -7.50966 86.3385 GPRESSURE: 101000 -260.228 20.9194 -27.6308 298.231 -24.5507 -98.9357 -194.744 48.8836 170.898 PRESSAVG: 101000 0.609583 10.3146 -18.5684 13.63 -11.3622 -8.20087 -27.4897 11.1943 4.83688 GPRESSAVG: 101000 0.431633 10.0274 -18.062 13.8696 -11.4948 -8.11754 -27.5579 11.164 4.91019 TIMING: 101000 CPU: 262.868, 0.00259175/step Wall: 262.868, 0.00259175/step, 0.287252 hours remaining, 203.683594 MB of memory in use. ENERGY: 101000 585.7826 1798.6628 1758.3875 100.6335 -212057.6518 18246.4743 124.4181 0.0000 34383.2373 -155060.0557 298.1893 -189443.2930 -154966.5286 299.1038 -68.4931 -37.9602 564302.9240 -1.9719 -2.0510 PRESSURE: 102000 -253.536 30.0047 121.269 -19.7118 -257.704 -133.668 137.704 -162.152 -230.012 GPRESSURE: 102000 -238.711 107.864 118.948 -44.7442 -197.678 -126.752 172.733 -162.572 -204.314 PRESSAVG: 102000 -0.688538 -12.9741 -18.0812 -13.8429 -7.02145 -1.45765 -4.04369 7.28638 6.44572 GPRESSAVG: 102000 -0.882728 -12.8619 -18.2346 -13.9064 -6.86872 -1.37469 -3.92757 7.43968 6.25827 TIMING: 102000 CPU: 265.454, 0.00258629/step Wall: 265.454, 0.00258629/step, 0.285929 hours remaining, 203.683594 MB of memory in use. ENERGY: 102000 626.4120 1738.9551 1775.3698 98.1114 -211778.7741 17997.0472 114.8217 0.0000 34566.4051 -154861.6518 299.7778 -189428.0570 -154770.3229 299.8752 -247.0837 -213.5678 563246.7598 -0.4214 -0.4977 PRESSURE: 103000 154.41 158.266 -72.2404 228.939 -295.862 146.184 -28.3286 197.805 61.3741 GPRESSURE: 103000 228.04 1.89266 -73.9755 331.339 -239.824 198.459 93.2701 148.844 35.6132 PRESSAVG: 103000 3.5612 12.3607 9.82197 17.4668 -19.7246 -35.9329 36.1568 -19.697 12.9384 GPRESSAVG: 103000 3.66406 12.5309 10.4944 17.0327 -20.0244 -35.7577 36.2484 -19.78 12.867 TIMING: 103000 CPU: 268.032, 0.00257845/step Wall: 268.032, 0.00257845/step, 0.284346 hours remaining, 203.683594 MB of memory in use. ENERGY: 103000 619.4002 1724.4533 1778.8906 100.2898 -212199.5874 18170.3764 117.6391 0.0000 34502.8613 -155185.6766 299.2267 -189688.5379 -155096.7493 300.0716 -26.6925 7.9430 561217.5823 -1.0750 -1.1645 PRESSURE: 104000 91.2456 -45.9892 164.645 -202.508 -99.3087 39.4737 178.998 -70.6487 -112.109 GPRESSURE: 104000 132.532 -72.5216 258.455 -283.256 -65.2926 -12.7033 94.3917 -4.56583 -84.8194 PRESSAVG: 104000 31.9246 4.7581 1.46973 20.862 -26.4523 -21.9301 57.2609 -22.2225 -9.06975 GPRESSAVG: 104000 32.0955 4.35671 1.21527 21.0576 -26.4938 -22.0603 56.9821 -21.8109 -8.93392 TIMING: 104000 CPU: 270.617, 0.00258459/step Wall: 270.617, 0.00258459/step, 0.284305 hours remaining, 203.683594 MB of memory in use. ENERGY: 104000 622.4082 1795.8967 1759.4829 103.8465 -212571.1439 18467.9040 130.4355 0.0000 34479.2231 -155211.9470 299.0217 -189691.1701 -155123.2883 299.1806 -40.0572 -5.8601 562183.0104 -1.1991 -1.1107 LDB: ============= START OF LOAD BALANCING ============== 275.797 LDB: ============== END OF LOAD BALANCING =============== 275.797 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 275.798 LDB: ============= START OF LOAD BALANCING ============== 276.058 LDB: Largest compute 5788 load 0.017895 is 14.9% of average load 0.119799 LDB: Average compute 0.001338 is 1.1% of average load 0.119799 LDB: TIME 276.061 LOAD: AVG 0.119799 MAX 0.170894 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.453 MB LDB: TIME 276.062 LOAD: AVG 0.119799 MAX 0.170894 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.453 MB LDB: TIME 276.062 LOAD: AVG 0.119799 MAX 0.170894 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 276.063 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 276.068 WRITING COORDINATES TO DCD FILE Equilibration.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: 105000 -65.809 -37.6789 161.647 -108.085 -157.134 -156.83 3.84663 -164.866 116.459 GPRESSURE: 105000 -62.0503 22.1579 67.3241 -80.0351 -103.132 -177.635 -79.3623 -158.597 148.574 PRESSAVG: 105000 39.1311 -33.9866 29.4713 -9.86977 -47.5618 1.8361 -24.7871 -13.8678 7.89697 GPRESSAVG: 105000 38.9459 -33.9052 29.5054 -9.4767 -47.5425 1.81018 -24.538 -13.8876 7.88629 TIMING: 105000 CPU: 273.236, 0.00261886/step Wall: 273.236, 0.00261886/step, 0.287347 hours remaining, 206.308594 MB of memory in use. ENERGY: 105000 586.9175 1761.0286 1767.5799 102.5988 -212412.2251 18161.2235 123.1810 0.0000 34557.6399 -155352.0558 299.7018 -189909.6957 -155263.4358 298.7028 -35.4945 -5.5359 561487.1395 -0.1779 -0.2368 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 PRESSURE: 106000 -140.988 5.14548 -108.413 -44.1677 59.2926 20.0833 -134.186 24.5013 -12.3676 GPRESSURE: 106000 -68.6723 3.22766 -204.311 -42.2419 19.0146 20.1319 -142.945 33.1717 55.6817 PRESSAVG: 106000 11.831 -4.2299 -13.0241 -28.4505 12.9991 -28.4718 4.53158 -32.8823 -23.9981 GPRESSAVG: 106000 11.7766 -4.17968 -13.5324 -28.8879 12.8863 -28.5584 4.44059 -33.1547 -23.8842 TIMING: 106000 CPU: 275.829, 0.00259259/step Wall: 275.829, 0.00259259/step, 0.283745 hours remaining, 206.308594 MB of memory in use. ENERGY: 106000 594.4827 1787.1389 1767.6426 104.3368 -212450.2799 18232.6185 108.9185 0.0000 34379.5781 -155475.5638 298.1575 -189855.1420 -155388.4052 298.9714 -31.3543 2.0080 562511.1069 0.2773 0.2596 PRESSURE: 107000 71.7018 57.3214 -25.453 108.452 -200.564 29.782 -107.826 -40.0044 -109.17 GPRESSURE: 107000 41.47 68.7351 24.0054 149.698 -109.63 21.5307 -199.639 -94.9509 -54.9294 PRESSAVG: 107000 23.2877 -31.3954 -27.2304 -6.52637 24.3592 14.5453 -0.159675 -11.5402 -35.8306 GPRESSAVG: 107000 23.3215 -31.3056 -26.8439 -7.01507 24.7137 14.7128 -0.000776482 -11.4541 -35.5696 TIMING: 107000 CPU: 278.415, 0.00258598/step Wall: 278.415, 0.00258598/step, 0.282302 hours remaining, 206.308594 MB of memory in use. ENERGY: 107000 565.7380 1718.7747 1779.7034 103.7808 -212444.3727 18176.6967 113.4875 0.0000 34239.5904 -155746.6013 296.9435 -189986.1916 -155658.0498 297.7713 -79.3440 -41.0299 560432.7763 3.9388 4.1552 PRESSURE: 108000 -63.364 -22.3237 -209.828 -83.0526 -119.108 171.885 -249.916 123.034 -291.087 GPRESSURE: 108000 -46.7769 21.6426 -299.293 -90.8564 -87.3903 186.967 -173.458 51.3552 -237.56 PRESSAVG: 108000 2.41583 -31.6155 -17.515 -24.5428 1.48316 -6.36794 -25.9206 -3.76645 7.21782 GPRESSAVG: 108000 2.58628 -31.5045 -17.3828 -23.9649 1.25829 -6.66691 -26.2237 -3.45359 7.24795 TIMING: 108000 CPU: 280.999, 0.00258492/step Wall: 280.999, 0.00258492/step, 0.281469 hours remaining, 206.308594 MB of memory in use. ENERGY: 108000 572.1411 1741.2606 1774.1646 112.7582 -212196.0917 17850.5420 112.5615 0.0000 34377.0866 -155655.5770 298.1359 -190032.6636 -155559.7573 298.1113 -157.8530 -123.9089 560063.1073 3.7056 3.6975 LDB: ============= START OF LOAD BALANCING ============== 286.176 LDB: ============== END OF LOAD BALANCING =============== 286.176 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 286.178 LDB: ============= START OF LOAD BALANCING ============== 286.436 LDB: Largest compute 5841 load 0.018401 is 15.4% of average load 0.119767 LDB: Average compute 0.001338 is 1.1% of average load 0.119767 LDB: TIME 286.44 LOAD: AVG 0.119767 MAX 0.169735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.609 MB LDB: TIME 286.44 LOAD: AVG 0.119767 MAX 0.169735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.645 MB LDB: TIME 286.44 LOAD: AVG 0.119767 MAX 0.169735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.645 MB LDB: ============== END OF LOAD BALANCING =============== 286.442 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 286.447 PRESSURE: 109000 -227.716 83.4937 138.388 286.011 29.7348 -12.6454 58.2849 63.6331 -230.222 GPRESSURE: 109000 -161.8 71.8196 50.3402 264.353 15.0179 30.8511 129.871 102.552 -180.375 PRESSAVG: 109000 3.54812 -19.8008 -9.53405 -19.0609 -15.9181 1.23577 -29.5436 -6.1526 8.34823 GPRESSAVG: 109000 3.40969 -20.1047 -10.0201 -19.1122 -15.7513 1.46563 -29.2686 -6.66128 8.45557 TIMING: 109000 CPU: 283.599, 0.00259948/step Wall: 283.599, 0.00259948/step, 0.282333 hours remaining, 204.128906 MB of memory in use. ENERGY: 109000 563.8741 1786.8809 1785.2434 98.0535 -212473.9226 18122.2237 106.7563 0.0000 34537.7117 -155473.1792 299.5289 -190010.8909 -155380.5016 298.4514 -142.7343 -109.0525 562547.8624 -1.3406 -1.2953 PRESSURE: 110000 8.11135 -107.377 -60.2559 -184.2 -205.642 -12.5089 -97.9791 28.3767 50.3269 GPRESSURE: 110000 -25.9103 -47.2831 -47.9926 -167.376 -118.236 -48.6757 -115.368 -40.3184 88.2816 PRESSAVG: 110000 9.68959 -36.507 -2.25352 -38.7465 15.8155 1.27993 38.4971 27.8251 -10.3221 GPRESSAVG: 110000 9.90293 -36.2405 -2.04575 -38.6131 15.8816 1.21709 38.5897 27.7905 -10.5223 TIMING: 110000 CPU: 286.184, 0.00258471/step Wall: 286.184, 0.00258471/step, 0.28001 hours remaining, 204.332031 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: 110000 599.3071 1816.9828 1807.2437 85.6673 -212620.8458 18273.1071 114.9613 0.0000 34455.0188 -155468.5577 298.8118 -189923.5765 -155371.5151 298.5471 -49.0678 -18.6214 561467.8172 5.0610 5.0874 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 110000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 110000 WRITING COORDINATES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 110000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 111000 130.977 -190.271 78.4275 -146.612 258.444 229.738 18.5724 230.891 302.988 GPRESSURE: 111000 158.19 -179.115 90.0745 -77.2256 288.779 149.161 35.4886 290.532 331.505 PRESSAVG: 111000 8.14296 -7.79612 26.5799 -26.6033 5.71614 1.31097 37.6061 4.94159 3.91564 GPRESSAVG: 111000 8.09962 -8.24837 26.3391 -26.3866 5.65611 1.084 37.623 5.31166 4.02963 TIMING: 111000 CPU: 288.786, 0.00260217/step Wall: 288.786, 0.00260217/step, 0.281179 hours remaining, 204.574219 MB of memory in use. ENERGY: 111000 605.7145 1774.2227 1789.1455 103.8028 -212815.2937 18626.9020 110.8484 0.0000 34515.8607 -155288.7973 299.3394 -189804.6580 -155193.3184 299.2425 230.8031 259.4911 562227.4429 5.9249 5.9285 PRESSURE: 112000 -89.8147 7.51213 14.3829 62.6255 227.021 97.1693 -13.9634 89.1988 -20.4915 GPRESSURE: 112000 -58.9193 -19.6934 4.66093 92.2559 236.153 118.74 10.4216 117.525 42.6553 PRESSAVG: 112000 -4.70541 -3.39182 8.72094 -29.4196 -6.75721 12.6151 3.91358 -2.62222 14.0889 GPRESSAVG: 112000 -4.71519 -3.16049 8.73156 -29.4889 -6.82904 12.5341 3.61272 -2.46999 14.2131 TIMING: 112000 CPU: 291.371, 0.00258507/step Wall: 291.371, 0.00258507/step, 0.278614 hours remaining, 204.574219 MB of memory in use. ENERGY: 112000 581.6958 1761.9888 1775.2567 97.5165 -212258.1837 18248.1629 108.2298 0.0000 34493.5451 -155191.7880 299.1459 -189685.3331 -155094.0505 299.2091 38.9048 73.2962 561723.5509 0.8754 0.8896 LDB: ============= START OF LOAD BALANCING ============== 296.552 LDB: ============== END OF LOAD BALANCING =============== 296.552 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 296.554 LDB: ============= START OF LOAD BALANCING ============== 296.815 LDB: Largest compute 5841 load 0.017820 is 14.9% of average load 0.119808 LDB: Average compute 0.001338 is 1.1% of average load 0.119808 LDB: TIME 296.818 LOAD: AVG 0.119808 MAX 0.171285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.82 MB LDB: TIME 296.819 LOAD: AVG 0.119808 MAX 0.171285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.949 MB LDB: TIME 296.819 LOAD: AVG 0.119808 MAX 0.171285 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 296.821 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 296.825 PRESSURE: 113000 -13.5403 -81.9315 95.4105 -86.7726 -101.413 -155.366 119.007 -132.718 93.7909 GPRESSURE: 113000 -48.8857 2.77601 108.48 -124.691 18.5893 -65.8634 108.812 -176.648 120.596 PRESSAVG: 113000 24.4158 14.0858 17.3147 42.4842 -37.2108 -11.0823 59.8802 -11.6145 18.345 GPRESSAVG: 113000 24.5812 14.3758 17.5755 41.9855 -37.2658 -10.9948 59.8264 -11.8964 18.3031 TIMING: 113000 CPU: 293.977, 0.00260657/step Wall: 293.977, 0.00260657/step, 0.280206 hours remaining, 203.460938 MB of memory in use. ENERGY: 113000 569.6749 1668.0129 1780.6189 93.9467 -212870.4138 18586.3903 107.5944 0.0000 34201.0928 -155863.0829 296.6096 -190064.1757 -155767.0702 298.4762 -7.0542 30.0998 562125.4490 1.8500 1.8729 PRESSURE: 114000 -131.96 -6.25998 -45.5217 47.0978 -220.305 -129.146 -74.5587 -173.653 -9.6697 GPRESSURE: 114000 -61.9734 14.3466 -96.3021 9.70896 -149.805 -86.2079 -164.883 -202.873 -45.1715 PRESSAVG: 114000 17.396 -8.51418 -20.2002 -1.11004 17.6366 27.9477 -44.9361 3.45223 -18.8946 GPRESSAVG: 114000 17.0165 -8.71471 -20.0079 -0.625409 17.6452 28.2909 -44.3889 3.2748 -18.7005 TIMING: 114000 CPU: 296.571, 0.00259367/step Wall: 296.571, 0.00259367/step, 0.278099 hours remaining, 203.460938 MB of memory in use. ENERGY: 114000 547.0225 1780.3911 1776.3385 107.4308 -211996.2263 17887.2252 108.4889 0.0000 34245.3365 -155543.9928 296.9933 -189789.3293 -155449.8761 297.8529 -120.6451 -85.6500 563246.0727 5.3793 5.3204 PRESSURE: 115000 -12.3082 41.6216 1.68113 162.117 19.1709 -3.49864 35.8002 59.3078 131.715 GPRESSURE: 115000 6.98814 35.7104 -116.876 167.592 67.4107 -40.3389 108.661 72.1578 179.601 PRESSAVG: 115000 -12.647 -25.0347 15.8035 -26.5097 -5.35359 -47.7351 -14.149 -18.6798 4.25597 GPRESSAVG: 115000 -12.453 -25.07 15.4984 -26.4561 -5.50337 -48.0216 -14.4752 -18.5876 4.31341 TIMING: 115000 CPU: 299.157, 0.00258613/step Wall: 299.157, 0.00258613/step, 0.276572 hours remaining, 203.460938 MB of memory in use. ENERGY: 115000 593.7379 1783.6567 1755.9746 102.3280 -212675.6208 18458.0907 113.1948 0.0000 34463.2299 -155405.4083 298.8830 -189868.6383 -155306.3683 298.7079 46.1926 84.6666 559857.3504 -4.5815 -4.5477 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 WRITING COORDINATES TO DCD FILE Equilibration.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 -15.9276 -38.0095 -4.65707 -60.3477 166.045 -24.3631 42.8466 -22.2507 -4.37029 GPRESSURE: 116000 -24.6968 -63.3453 46.14 -112.043 194.592 21.7819 44.0507 -45.258 71.1685 PRESSAVG: 116000 -9.84696 -35.523 22.2455 -23.5712 26.708 -10.757 29.908 -25.4467 -18.0837 GPRESSAVG: 116000 -10.0978 -35.6734 22.5285 -23.5186 26.9183 -10.6386 29.7164 -25.6936 -17.9677 TIMING: 116000 CPU: 301.806, 0.00264925/step Wall: 301.806, 0.00264925/step, 0.282586 hours remaining, 203.585938 MB of memory in use. ENERGY: 116000 558.9183 1732.3449 1798.1208 94.9708 -212639.8959 18374.5112 114.0975 0.0000 34551.7279 -155415.2046 299.6505 -189966.9324 -155315.4080 298.9136 48.5823 80.3545 562400.5702 -0.4075 -0.3824 LDB: ============= START OF LOAD BALANCING ============== 306.987 LDB: ============== END OF LOAD BALANCING =============== 306.988 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 306.989 LDB: ============= START OF LOAD BALANCING ============== 307.249 LDB: Largest compute 5841 load 0.017879 is 14.9% of average load 0.119855 LDB: Average compute 0.001342 is 1.1% of average load 0.119855 LDB: TIME 307.253 LOAD: AVG 0.119855 MAX 0.171014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.008 MB LDB: TIME 307.254 LOAD: AVG 0.119855 MAX 0.171014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.141 MB LDB: TIME 307.254 LOAD: AVG 0.119855 MAX 0.171014 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.141 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 307.256 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 307.26 PRESSURE: 117000 286.973 -124.23 -130.168 5.60647 -238.01 -172.306 -181.31 -106.479 -190.15 GPRESSURE: 117000 305.423 -53.1077 -101.544 -29.3634 -256.232 -142.038 -244.076 -79.2072 -87.4105 PRESSAVG: 117000 -23.9343 -7.38193 -17.1639 23.4773 -25.9756 -2.19384 -30.8381 -0.904098 52.9337 GPRESSAVG: 117000 -23.7712 -7.01142 -17.2425 23.1122 -26.0901 -2.21314 -31.1319 -0.780033 52.8531 TIMING: 117000 CPU: 304.415, 0.00260803/step Wall: 304.415, 0.00260803/step, 0.277465 hours remaining, 204.097656 MB of memory in use. ENERGY: 117000 624.3659 1819.2872 1772.4354 93.1996 -211926.0477 18189.9197 113.1206 0.0000 34492.6594 -154821.0600 299.1382 -189313.7194 -154728.4018 299.4670 -47.0624 -12.7399 563035.8706 1.0079 0.9973 PRESSURE: 118000 -427.813 26.1604 -200.976 -3.14077 -168.265 -155.526 -312.893 -128.143 -133.338 GPRESSURE: 118000 -398.4 68.5812 -221.664 -82.5721 -108.85 -120.917 -334.833 -132.163 -111.245 PRESSAVG: 118000 -12.7409 23.1267 -42.2997 6.83559 2.65116 -28.3312 -60.1203 -9.79458 42.601 GPRESSAVG: 118000 -12.8456 23.2639 -42.3888 6.63 2.73211 -28.2674 -59.4219 -10.0624 42.5712 TIMING: 118000 CPU: 307.01, 0.00259535/step Wall: 307.01, 0.00259535/step, 0.275396 hours remaining, 204.097656 MB of memory in use. ENERGY: 118000 621.4285 1796.4769 1767.2734 106.7366 -211490.2229 17917.2891 108.0780 0.0000 34371.1999 -154801.7405 298.0849 -189172.9404 -154705.6043 300.8388 -243.1389 -206.1650 563800.2629 10.8371 10.8193 PRESSURE: 119000 -225.224 -92.913 212.885 -62.0091 58.5831 169.479 99.1102 187.506 91.6665 GPRESSURE: 119000 -223.46 -64.9955 138.72 35.5861 55.3084 165.363 131.324 136.03 193.213 PRESSAVG: 119000 8.45278 31.9457 -4.29715 68.4763 -5.41891 -11.5694 -19.696 23.2193 -18.955 GPRESSAVG: 119000 8.33105 31.573 -3.98955 68.5371 -5.25717 -11.8146 -20.1078 23.561 -18.9549 TIMING: 119000 CPU: 309.595, 0.00258467/step Wall: 309.595, 0.00258467/step, 0.273544 hours remaining, 204.300781 MB of memory in use. ENERGY: 119000 569.5981 1767.6314 1781.2546 105.2679 -211721.5168 18068.4771 96.2378 0.0000 34434.1487 -154898.9011 298.6308 -189333.0498 -154806.2545 300.1207 -24.9915 8.3538 563530.7777 -5.3070 -5.2937 PRESSURE: 120000 -112.917 -280.391 67.4975 -183.22 73.9058 -181.788 86.4166 -158.255 -188.011 GPRESSURE: 120000 -97.7452 -281.757 46.3767 -255.07 90.8397 -121.653 138.473 -208.378 -122.021 PRESSAVG: 120000 3.30733 17.8055 17.728 -10.2461 10.4183 10.2832 23.8429 12.0981 -18.6803 GPRESSAVG: 120000 3.43271 18.2815 17.7934 -10.7032 10.3293 10.6009 23.9483 11.763 -18.6255 TIMING: 120000 CPU: 312.178, 0.00258306/step Wall: 312.178, 0.00258306/step, 0.272656 hours remaining, 204.300781 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: 120000 570.3431 1760.3744 1785.3595 94.5688 -212414.7235 18314.3519 105.6797 0.0000 34717.6133 -155066.4328 301.0891 -189784.0461 -154968.8785 299.9101 -75.6742 -42.9756 562819.5816 -1.6516 -1.6211 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 120000 WRITING COORDINATES TO DCD FILE Equilibration.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 ============== 317.375 LDB: ============== END OF LOAD BALANCING =============== 317.375 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 317.376 LDB: ============= START OF LOAD BALANCING ============== 317.636 LDB: Largest compute 5841 load 0.017771 is 14.8% of average load 0.119795 LDB: Average compute 0.001340 is 1.1% of average load 0.119795 LDB: TIME 317.64 LOAD: AVG 0.119795 MAX 0.171478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.781 MB LDB: TIME 317.64 LOAD: AVG 0.119795 MAX 0.171478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.98 MB LDB: TIME 317.64 LOAD: AVG 0.119795 MAX 0.171478 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.98 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 317.642 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 317.647 PRESSURE: 121000 -116.403 200.041 246.427 144.371 29.7919 -5.08441 252.337 -6.05611 -41.8426 GPRESSURE: 121000 -27.6855 182.615 228.676 203.526 42.995 -2.91497 242.429 -25.7147 -31.2097 PRESSAVG: 121000 -15.5728 -12.2092 23.347 28.3774 28.0781 -2.81364 -12.6418 -23.7256 0.859719 GPRESSAVG: 121000 -15.3661 -12.2696 23.3063 28.4461 27.976 -2.72108 -12.5163 -23.9182 0.980102 TIMING: 121000 CPU: 314.804, 0.00262653/step Wall: 314.804, 0.00262653/step, 0.276515 hours remaining, 204.300781 MB of memory in use. ENERGY: 121000 610.6319 1732.8097 1785.5778 107.1963 -212265.5311 18227.4902 106.5332 0.0000 34481.2028 -155214.0894 299.0389 -189695.2922 -155122.5449 299.8173 -42.8180 -5.3001 562833.6123 4.4550 4.5300 PRESSURE: 122000 -201.121 61.5292 -33.8864 215.466 -189.413 104.223 -38.468 47.4477 -34.8096 GPRESSURE: 122000 -115.116 32.1406 -14.3301 161.111 -133.347 117.464 -2.93018 89.1322 -63.6388 PRESSAVG: 122000 9.04807 31.8746 -0.687164 14.6684 -16.0175 -9.23864 -38.801 -1.9622 29.2051 GPRESSAVG: 122000 8.99549 31.7875 -0.641018 14.8404 -15.6291 -9.17498 -39.0133 -2.01482 28.8257 TIMING: 122000 CPU: 317.391, 0.00258656/step Wall: 317.391, 0.00258656/step, 0.271589 hours remaining, 204.500000 MB of memory in use. ENERGY: 122000 609.5139 1799.9705 1765.5638 105.2312 -211869.1931 17927.6777 112.0127 0.0000 34365.2575 -155183.9659 298.0333 -189549.2234 -155096.8188 299.7186 -141.7811 -104.0338 560715.2598 7.4119 7.3973 PRESSURE: 123000 -2.90041 -106.876 -49.2267 -95.9417 -3.19249 66.9692 -193.907 10.025 -79.5937 GPRESSURE: 123000 18.9398 -41.7511 -57.2878 -95.0008 39.5606 54.9327 -138.643 24.0967 -49.4466 PRESSAVG: 123000 -32.4334 -15.8319 11.2523 3.40979 50.1346 -2.95284 8.97279 -21.2642 -3.4854 GPRESSAVG: 123000 -32.4543 -15.7005 11.311 3.463 49.8349 -2.96445 9.25405 -21.4023 -3.06931 TIMING: 123000 CPU: 319.97, 0.00257968/step Wall: 319.97, 0.00257968/step, 0.270149 hours remaining, 204.500000 MB of memory in use. ENERGY: 123000 608.5623 1801.4674 1763.4367 102.7818 -212438.2341 18252.5116 99.2004 0.0000 34621.2249 -155189.0490 300.2532 -189810.2739 -155097.3531 300.2446 -28.5622 3.0179 561396.5353 4.7386 4.7704 PRESSURE: 124000 -123.148 -55.5688 -86.331 -124.111 66.6827 36.2523 -35.7175 54.9564 41.0061 GPRESSURE: 124000 -40.7614 -101.57 -48.5961 -143.492 90.7731 114.863 -78.9966 10.6155 31.8719 PRESSAVG: 124000 12.2993 22.8291 -8.55754 24.1709 -25.1332 23.1649 -1.07874 14.5656 17.2505 GPRESSAVG: 124000 12.2864 22.5314 -8.59497 24.3144 -24.9103 23.479 -1.03799 14.8116 17.1715 TIMING: 124000 CPU: 322.555, 0.00258491/step Wall: 322.555, 0.00258491/step, 0.26998 hours remaining, 204.500000 MB of memory in use. ENERGY: 124000 589.5625 1740.2169 1773.3686 96.7468 -212489.7009 18351.6145 108.6751 0.0000 34439.7632 -155389.7533 298.6795 -189829.5165 -155299.7294 298.6981 -5.1532 27.2945 561995.8894 1.4722 1.5159 LDB: ============= START OF LOAD BALANCING ============== 327.735 LDB: ============== END OF LOAD BALANCING =============== 327.735 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 327.737 LDB: ============= START OF LOAD BALANCING ============== 327.996 LDB: Largest compute 5788 load 0.018032 is 15.0% of average load 0.119954 LDB: Average compute 0.001340 is 1.1% of average load 0.119954 LDB: TIME 328 LOAD: AVG 0.119954 MAX 0.169458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.496 MB LDB: TIME 328 LOAD: AVG 0.119954 MAX 0.169458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.496 MB LDB: TIME 328 LOAD: AVG 0.119954 MAX 0.169458 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.496 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 328.002 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 328.007 PRESSURE: 125000 318.223 -4.68116 52.3186 -18.3441 133.589 76.0975 -88.131 61.7836 -6.35962 GPRESSURE: 125000 318.817 -36.4061 65.4722 25.0087 258.597 55.3075 -94.7014 48.1271 -25.5811 PRESSAVG: 125000 -29.4009 -5.0882 -30.6247 -36.876 5.39863 1.61232 -56.1768 4.95761 21.4803 GPRESSAVG: 125000 -29.174 -4.65176 -30.7132 -37.2053 5.33074 0.993477 -56.5462 4.76903 21.4021 TIMING: 125000 CPU: 325.156, 0.00260093/step Wall: 325.156, 0.00260093/step, 0.27093 hours remaining, 203.804688 MB of memory in use. ENERGY: 125000 549.4653 1723.0746 1773.7766 122.0526 -212407.1128 18340.5125 108.7714 0.0000 34447.6814 -155341.7784 298.7482 -189789.4597 -155251.0879 299.2540 148.4839 183.9442 559992.5018 -0.8407 -0.8137 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 125000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 125000 WRITING COORDINATES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 125000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 126000 -327.271 -94.363 63.9427 -194.12 18.1968 -14.307 48.1981 -28.01 182.771 GPRESSURE: 126000 -276.617 20.2955 86.4367 -270.187 83.6696 -7.43331 19.8571 -27.1443 152.025 PRESSAVG: 126000 2.34427 7.57349 29.9811 13.9107 13.2686 -18.0748 -16.4434 -22.3905 5.70496 GPRESSAVG: 126000 2.07609 7.20479 29.952 13.9343 13.3776 -17.549 -16.3192 -22.3161 5.64375 TIMING: 126000 CPU: 327.77, 0.00261348/step Wall: 327.77, 0.00261348/step, 0.271511 hours remaining, 203.929688 MB of memory in use. ENERGY: 126000 581.0732 1747.3888 1765.8849 97.8428 -212097.6532 18109.8516 109.5534 0.0000 34575.5481 -155110.5104 299.8571 -189686.0585 -155020.0977 299.8932 -42.1010 -13.6409 559663.2722 7.1060 7.0325 PRESSURE: 127000 89.1496 -89.5054 -200.89 -37.045 165.93 89.6289 -154.956 13.4437 7.34687 GPRESSURE: 127000 168.348 -37.8263 -248.878 -32.1017 165.974 74.2776 -140.873 122.657 27.9877 PRESSAVG: 127000 21.8017 26.6742 -9.39044 -0.847552 9.62765 8.53632 -11.2607 1.61594 -10.4856 GPRESSAVG: 127000 21.9862 26.6094 -9.5607 -0.316416 9.5454 8.13185 -11.671 1.48289 -10.7502 TIMING: 127000 CPU: 330.357, 0.00258754/step Wall: 330.357, 0.00258754/step, 0.268098 hours remaining, 203.929688 MB of memory in use. ENERGY: 127000 592.2748 1754.4940 1766.1652 93.4709 -212578.9663 18457.5870 114.3255 0.0000 34758.3861 -155042.2628 301.4427 -189800.6489 -154951.8248 300.5161 87.4755 120.7697 561907.3976 6.9812 6.9271 PRESSURE: 128000 -232.834 -202.835 -36.7423 -197.089 -173.96 167.328 -92.3222 148.966 -185.81 GPRESSURE: 128000 -211.522 -186.106 13.9279 -125.179 -128.021 50.4409 -95.7886 220.206 -163.198 PRESSAVG: 128000 -15.075 -3.7998 18.3138 35.4204 7.95755 -41.1414 18.5553 -33.853 11.3209 GPRESSAVG: 128000 -15.5278 -3.71737 18.2374 35.1366 8.06305 -40.9138 19 -33.9548 11.5664 TIMING: 128000 CPU: 332.951, 0.00259408/step Wall: 332.951, 0.00259408/step, 0.268055 hours remaining, 203.929688 MB of memory in use. ENERGY: 128000 572.7532 1770.6158 1760.0900 107.9926 -211502.8206 17650.2233 101.6050 0.0000 34530.9229 -155008.6178 299.4701 -189539.5408 -154905.3988 300.0352 -197.5347 -167.5803 561689.8528 1.4011 1.3672 LDB: ============= START OF LOAD BALANCING ============== 338.133 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 338.133 LDB: =============== DONE WITH MIGRATION ================ 338.135 LDB: ============= START OF LOAD BALANCING ============== 338.394 LDB: Largest compute 5841 load 0.017539 is 14.6% of average load 0.119814 LDB: Average compute 0.001338 is 1.1% of average load 0.119814 LDB: TIME 338.397 LOAD: AVG 0.119814 MAX 0.171949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.805 MB LDB: TIME 338.398 LOAD: AVG 0.119814 MAX 0.171949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.805 MB LDB: TIME 338.398 LOAD: AVG 0.119814 MAX 0.171949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.805 MB LDB: ============== END OF LOAD BALANCING =============== 338.4 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 338.404 PRESSURE: 129000 225.993 -87.9686 -60.3704 -189.712 -54.7062 144.288 63.813 150.194 279.167 GPRESSURE: 129000 302.854 -58.9431 -26.0089 -170.239 -33.2505 163.9 81.674 131.727 282.422 PRESSAVG: 129000 -3.5892 20.6799 3.32157 1.85842 -8.27597 -4.78244 3.67715 1.98731 23.2006 GPRESSAVG: 129000 -3.24021 21.0847 3.29895 1.80222 -8.17479 -4.89434 3.33826 2.10938 23.0534 TIMING: 129000 CPU: 335.553, 0.00260215/step Wall: 335.553, 0.00260215/step, 0.268167 hours remaining, 204.628906 MB of memory in use. ENERGY: 129000 602.2090 1774.8362 1771.4681 95.0962 -212107.5594 18251.8638 104.4334 0.0000 34467.8353 -155039.8173 298.9229 -189507.6526 -154943.5531 299.5429 150.1511 184.0085 562124.9481 3.7785 3.8795 PRESSURE: 130000 63.3075 -186.162 -144.119 -145.827 -459.791 -104.409 -73.7576 -90.6863 -41.0295 GPRESSURE: 130000 102.43 -238.563 -114.842 -93.7474 -397.793 11.392 -95.9524 -117.73 -54.5828 PRESSAVG: 130000 -28.2211 -11.306 -26.8174 -9.74329 27.8754 16.2622 -32.9095 -9.81274 5.9996 GPRESSAVG: 130000 -28.4548 -11.5314 -26.9072 -9.47675 28.0821 16.2487 -32.9752 -9.61781 6.09054 TIMING: 130000 CPU: 338.142, 0.00258821/step Wall: 338.142, 0.00258821/step, 0.266011 hours remaining, 205.273438 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: 130000 632.6397 1808.1980 1774.4649 90.5624 -212199.4799 18039.3924 103.2342 0.0000 34492.4234 -155258.5649 299.1362 -189750.9883 -155175.1739 299.9453 -145.8377 -116.6485 560865.0006 1.8846 1.9059 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 130000 WRITING COORDINATES TO DCD FILE Equilibration.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 81.236 -30.0639 -161.955 -289.244 43.3133 2.67337 -100.166 -23.2481 113.117 GPRESSURE: 131000 185.758 -60.4457 -129.865 -204.868 0.467203 8.33488 -38.8415 -25.2034 146.697 PRESSAVG: 131000 38.5765 -13.7963 -1.43447 -31.0443 -38.2772 2.1751 21.2366 10.0418 4.90867 GPRESSAVG: 131000 38.4621 -13.7265 -1.22653 -31.1496 -38.1737 2.23729 21.3371 9.77918 4.89557 TIMING: 131000 CPU: 340.835, 0.00269333/step Wall: 340.835, 0.00269333/step, 0.276067 hours remaining, 205.398438 MB of memory in use. ENERGY: 131000 556.6261 1768.8814 1768.5044 92.8335 -212298.6131 18340.1909 121.4206 0.0000 34141.5471 -155508.6090 296.0932 -189650.1561 -155418.4947 299.3746 79.2221 110.9742 561920.5702 1.7360 1.7280 PRESSURE: 132000 101.88 -114.278 19.6615 26.6804 69.1253 -5.63133 45.9738 -12.6783 7.98321 GPRESSURE: 132000 141.705 -61.5512 -42.3283 100.902 107.621 12.6056 62.8188 68.9729 27.0586 PRESSAVG: 132000 -0.253919 -10.8581 40.3427 -1.49214 8.75779 5.02137 6.72675 -20.452 1.6189 GPRESSAVG: 132000 0.12088 -10.8745 40.4811 -1.29359 8.5971 5.04335 6.50058 -20.4478 1.406 TIMING: 132000 CPU: 343.427, 0.00259176/step Wall: 343.427, 0.00259176/step, 0.264936 hours remaining, 205.398438 MB of memory in use. ENERGY: 132000 560.8173 1710.0179 1752.6201 98.0675 -212613.5587 18268.3370 103.8268 0.0000 34591.8073 -155528.0649 299.9981 -190119.8722 -155425.4840 298.5108 59.6627 92.1283 558600.5129 3.3743 3.3747 LDB: ============= START OF LOAD BALANCING ============== 348.607 LDB: ============== END OF LOAD BALANCING =============== 348.608 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.609 LDB: ============= START OF LOAD BALANCING ============== 348.868 LDB: Largest compute 5841 load 0.018179 is 15.2% of average load 0.119913 LDB: Average compute 0.001338 is 1.1% of average load 0.119913 LDB: TIME 348.872 LOAD: AVG 0.119913 MAX 0.172767 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.426 MB LDB: TIME 348.873 LOAD: AVG 0.119913 MAX 0.172767 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.426 MB LDB: TIME 348.873 LOAD: AVG 0.119913 MAX 0.172767 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.426 MB LDB: ============== END OF LOAD BALANCING =============== 348.875 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 348.879 PRESSURE: 133000 25.3389 10.4343 -49.9597 -25.1198 32.8927 40.0005 -138.245 95.8773 53.2991 GPRESSURE: 133000 29.193 2.66183 -31.4178 12.024 133.109 25.2467 -155.74 140.63 54.1614 PRESSAVG: 133000 -16.7846 31.8025 16.4187 30.2709 17.5517 7.02539 4.0379 -16.8072 22.7785 GPRESSAVG: 133000 -16.9299 31.305 16.3911 30.1126 17.4414 6.89414 3.83596 -16.8802 23.0654 TIMING: 133000 CPU: 346.028, 0.00260098/step Wall: 346.028, 0.00260098/step, 0.265155 hours remaining, 203.019531 MB of memory in use. ENERGY: 133000 588.4842 1734.1110 1757.7086 99.9288 -212420.4694 18344.9291 97.0194 0.0000 34362.0648 -155436.2235 298.0056 -189798.2883 -155350.2285 298.9735 37.1769 72.1543 562280.0040 7.8485 7.8590 PRESSURE: 134000 147.106 90.9901 44.7679 13.2683 190.355 -140.483 47.7698 -291.131 -150.338 GPRESSURE: 134000 140.462 105.155 53.7047 -63.6133 215.577 -186.531 20.8238 -262.759 -67.5704 PRESSAVG: 134000 0.980074 -0.824449 -11.2131 39.233 -23.3796 9.34587 -34.8275 22.3146 7.48386 GPRESSAVG: 134000 1.08644 -0.441981 -11.4267 39.3775 -23.324 9.45218 -34.1016 22.1701 7.35875 TIMING: 134000 CPU: 348.608, 0.00257991/step Wall: 348.608, 0.00257991/step, 0.262291 hours remaining, 203.222656 MB of memory in use. ENERGY: 134000 592.0560 1765.5973 1749.3451 98.5391 -212401.9936 18295.1543 110.7448 0.0000 34574.3447 -155216.2123 299.8466 -189790.5570 -155125.4803 299.1056 62.3745 96.1561 561243.1124 -4.9719 -4.9596 PRESSURE: 135000 -165.676 177.077 -18.2978 -0.667592 -45.3208 -3.13109 -87.1694 -21.1776 149.277 GPRESSURE: 135000 -97.7251 72.4211 -72.0263 -16.0109 -9.28332 76.0607 -116.457 11.3695 145.296 PRESSAVG: 135000 23.2409 26.8311 -10.3137 7.26985 -9.33838 2.40614 -22.3178 -4.95291 16.2807 GPRESSAVG: 135000 22.9048 26.1951 -10.2742 7.21589 -9.30716 2.33255 -22.4025 -5.00177 16.4899 TIMING: 135000 CPU: 351.205, 0.00259732/step Wall: 351.205, 0.00259732/step, 0.26334 hours remaining, 203.222656 MB of memory in use. ENERGY: 135000 610.3858 1749.6730 1763.2173 97.3620 -211969.3424 18044.0561 116.8605 0.0000 34566.2869 -155021.5007 299.7768 -189587.7876 -154925.7269 300.0767 -20.5731 12.7625 559999.1179 10.0610 10.0292 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 135000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 135000 WRITING COORDINATES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 135000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 136000 -213.184 -60.8033 78.4438 -32.0285 131.208 68.1735 48.3793 27.2669 197.51 GPRESSURE: 136000 -114.595 -13.7089 76.086 -113.118 113.443 146.257 -18.0878 -7.35797 210.578 PRESSAVG: 136000 -19.2229 23.0035 25.9203 26.7209 12.7064 -18.3074 9.20167 2.54017 9.84963 GPRESSAVG: 136000 -19.1537 23.2769 26.5296 26.6646 12.5944 -17.7972 8.87746 2.55971 9.72077 TIMING: 136000 CPU: 353.803, 0.00259814/step Wall: 353.803, 0.00259814/step, 0.2627 hours remaining, 203.222656 MB of memory in use. ENERGY: 136000 602.7510 1750.0513 1749.4744 80.9902 -212304.0981 18334.8405 111.9918 0.0000 34653.8656 -155020.1333 300.5363 -189673.9990 -154931.5536 300.1243 38.5111 69.8085 562493.0255 1.1111 1.0538 LDB: ============= START OF LOAD BALANCING ============== 358.979 LDB: ============== END OF LOAD BALANCING =============== 358.979 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 358.981 LDB: ============= START OF LOAD BALANCING ============== 359.24 LDB: Largest compute 5788 load 0.018132 is 15.1% of average load 0.119963 LDB: Average compute 0.001340 is 1.1% of average load 0.119963 LDB: TIME 359.244 LOAD: AVG 0.119963 MAX 0.170276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.043 MB LDB: TIME 359.244 LOAD: AVG 0.119963 MAX 0.170276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: TIME 359.244 LOAD: AVG 0.119963 MAX 0.170276 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.246 MB LDB: ============== END OF LOAD BALANCING =============== 359.246 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 359.25 PRESSURE: 137000 -106.807 -92.3055 98.2769 -43.0145 -60.0091 107.43 56.0116 117.84 -66.2467 GPRESSURE: 137000 -105.924 -46.6659 79.5619 -58.6884 -8.10506 157.569 13.4795 47.2371 -21.2719 PRESSAVG: 137000 -0.972314 -5.93793 28.2582 6.74707 -12.4774 11.0801 24.0742 16.4702 26.9354 GPRESSAVG: 137000 -1.02161 -5.45207 27.8706 6.62758 -12.735 10.7098 24.6965 16.809 27.0748 TIMING: 137000 CPU: 356.398, 0.00259539/step Wall: 356.398, 0.00259539/step, 0.261702 hours remaining, 203.734375 MB of memory in use. ENERGY: 137000 590.4477 1732.7783 1775.9473 87.2868 -211880.2459 18043.0365 110.9287 0.0000 34545.2136 -154994.6070 299.5940 -189539.8206 -154901.1853 299.3197 -77.6876 -45.1003 561349.1780 4.4952 4.4394 PRESSURE: 138000 339.378 -7.02191 -171.875 -9.64988 -290.803 -124.973 -136.338 -65.2689 -534.558 GPRESSURE: 138000 401.707 -55.0218 -199.762 -50.4807 -268.512 -122.639 -145.055 -61.0754 -512.96 PRESSAVG: 138000 -4.38491 1.93926 30.1567 0.093332 24.358 2.05485 32.0123 3.93867 -3.56032 GPRESSAVG: 138000 -4.27254 1.35881 30.6091 0.194659 24.229 2.11618 31.6641 3.71558 -3.46344 TIMING: 138000 CPU: 358.974, 0.00257529/step Wall: 358.974, 0.00257529/step, 0.25896 hours remaining, 203.937500 MB of memory in use. ENERGY: 138000 565.6836 1737.9953 1758.9896 99.0857 -211875.9074 17871.1476 113.6368 0.0000 34492.0082 -155237.3607 299.1326 -189729.3689 -155152.3760 300.0644 -161.9942 -126.5881 561989.5460 5.4709 5.4977 PRESSURE: 139000 47.2443 -145.523 -158.975 -181.119 -48.0513 -110.767 -38.8203 -158.334 -223.666 GPRESSURE: 139000 94.0514 -112.134 -167.174 -124.517 -27.3598 -75.3558 -115.434 -224.266 -185.524 PRESSAVG: 139000 17.8134 0.519377 7.88055 -29.9689 -23.6892 14.5557 40.6427 2.49315 13.6007 GPRESSAVG: 139000 17.6559 1.06278 8.01545 -30.304 -23.4248 14.573 40.719 2.39119 13.7025 TIMING: 139000 CPU: 361.559, 0.00258526/step Wall: 361.559, 0.00258526/step, 0.259245 hours remaining, 203.937500 MB of memory in use. ENERGY: 139000 582.9741 1675.5298 1780.4062 98.2155 -212083.3666 18020.8529 111.5006 0.0000 34605.8783 -155208.0092 300.1201 -189813.8875 -155117.9684 299.9149 -74.8242 -39.6109 560868.1938 2.5750 2.6445 PRESSURE: 140000 -317.344 -169.173 -106.543 12.1874 -265.634 -32.4478 -50.2912 -49.1625 -239.384 GPRESSURE: 140000 -236.68 -205.053 -173.85 60.546 -288.589 -56.2404 -21.5303 2.8524 -208.788 PRESSAVG: 140000 -4.52788 -1.05414 -4.69428 -1.66944 -16.0541 6.35436 -40.5321 2.02892 28.4917 GPRESSAVG: 140000 -4.46477 -1.20141 -4.85157 -1.76111 -16.017 6.60337 -40.7759 1.84999 28.4171 TIMING: 140000 CPU: 364.143, 0.00258426/step Wall: 364.143, 0.00258426/step, 0.258426 hours remaining, 203.937500 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: 140000 597.5079 1764.5973 1790.0314 113.8796 -211926.6320 17917.2036 103.1866 0.0000 34528.8554 -155111.3702 299.4521 -189640.2256 -155023.0012 299.8765 -274.1207 -244.6854 562914.9236 2.6366 2.6451 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 140000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 140000 WRITING COORDINATES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 140000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 369.341 LDB: ============== END OF LOAD BALANCING =============== 369.341 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 369.343 LDB: ============= START OF LOAD BALANCING ============== 369.603 LDB: Largest compute 5841 load 0.017660 is 14.7% of average load 0.119960 LDB: Average compute 0.001337 is 1.1% of average load 0.119960 LDB: TIME 369.607 LOAD: AVG 0.11996 MAX 0.171677 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.219 MB LDB: TIME 369.607 LOAD: AVG 0.11996 MAX 0.171677 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: TIME 369.607 LOAD: AVG 0.11996 MAX 0.171677 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.352 MB LDB: ============== END OF LOAD BALANCING =============== 369.609 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 369.614 PRESSURE: 141000 -26.7876 126.463 16.4821 115.711 124.895 101.004 -106.842 144.212 -79.4092 GPRESSURE: 141000 67.5079 68.959 100.455 125.925 128.198 132.944 -194.347 106.956 -67.0221 PRESSAVG: 141000 17.2902 18.4325 14.442 24.1128 -23.4792 -9.79788 -7.41512 17.4453 -6.5942 GPRESSAVG: 141000 17.4125 18.1439 14.2538 24.2568 -23.6919 -10.0568 -7.06033 17.7315 -6.4807 TIMING: 141000 CPU: 366.762, 0.00261852/step Wall: 366.762, 0.00261852/step, 0.261125 hours remaining, 203.496094 MB of memory in use. ENERGY: 141000 601.0668 1762.3673 1771.4900 112.7172 -212361.7427 18276.8726 109.0422 0.0000 34412.7603 -155315.4263 298.4453 -189728.1865 -155227.6484 300.0526 6.2326 42.8946 560814.6078 -4.2611 -4.2534 PRESSURE: 142000 23.2558 74.5583 52.0621 85.5806 -59.8534 -270.803 61.3401 -302.053 364.17 GPRESSURE: 142000 8.79585 80.4857 66.9225 127.021 9.20798 -212.581 110.978 -195.767 408.61 PRESSAVG: 142000 43.0453 -27.464 -17.1451 -70.7416 -51.6256 12.103 14.0852 15.4451 14.2245 GPRESSAVG: 142000 42.7825 -27.7293 -17.1113 -70.0256 -51.3223 11.9062 13.9502 15.6689 14.2597 TIMING: 142000 CPU: 369.353, 0.00259104/step Wall: 369.353, 0.00259104/step, 0.257664 hours remaining, 203.539062 MB of memory in use. ENERGY: 142000 563.8968 1762.0723 1768.2081 92.4961 -212426.8327 18311.8475 113.9884 0.0000 34598.5362 -155215.7875 300.0564 -189814.3237 -155115.4823 299.3871 109.1909 142.2045 560620.7572 1.8814 1.9066 PRESSURE: 143000 -106.744 106.498 33.8722 44.651 -70.5462 73.5078 98.4111 42.3382 204.125 GPRESSURE: 143000 -75.3499 39.2843 69.7963 41.7802 -15.3399 100.761 103.839 39.8169 218.595 PRESSAVG: 143000 -2.88869 7.481 -53.1299 -13.3805 -13.8651 -15.9778 3.77617 -21.0288 22.7868 GPRESSAVG: 143000 -2.92966 7.5482 -53.4199 -14.2031 -13.7547 -15.9305 3.6207 -20.7788 22.6664 TIMING: 143000 CPU: 371.941, 0.0025881/step Wall: 371.941, 0.0025881/step, 0.256654 hours remaining, 203.539062 MB of memory in use. ENERGY: 143000 589.9141 1839.5434 1765.3058 101.6071 -212324.7503 18011.8160 117.2789 0.0000 34393.1115 -155506.1735 298.2749 -189899.2851 -155410.3458 299.4256 8.9447 42.6351 560432.9226 2.0110 1.9940 PRESSURE: 144000 420.368 -126.995 -145.218 -116.221 146.85 178.275 -145.162 182.598 41.1246 GPRESSURE: 144000 445.112 -189.956 -155.157 -107.753 164.128 125.514 -128.45 156.889 92.5259 PRESSAVG: 144000 -7.41451 -8.60591 25.2206 6.30842 -2.84544 -20.1423 17.2632 -20.4655 12.4157 GPRESSAVG: 144000 -7.37552 -7.88557 25.6244 6.41431 -3.00929 -20.2209 17.6406 -20.9294 12.3769 TIMING: 144000 CPU: 374.536, 0.00259529/step Wall: 374.536, 0.00259529/step, 0.256646 hours remaining, 203.539062 MB of memory in use. ENERGY: 144000 616.0891 1752.1522 1762.6609 99.6964 -212828.0256 18657.8073 106.5238 0.0000 34480.3998 -155352.6960 299.0319 -189833.0958 -155264.9144 298.6570 202.7811 233.9220 560304.4177 0.7186 0.6640 LDB: ============= START OF LOAD BALANCING ============== 379.72 LDB: ============== END OF LOAD BALANCING =============== 379.72 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.721 LDB: ============= START OF LOAD BALANCING ============== 379.982 LDB: Largest compute 5841 load 0.017889 is 14.9% of average load 0.119937 LDB: Average compute 0.001338 is 1.1% of average load 0.119937 LDB: TIME 379.986 LOAD: AVG 0.119937 MAX 0.17291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.82 MB LDB: TIME 379.986 LOAD: AVG 0.119937 MAX 0.17291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: TIME 379.986 LOAD: AVG 0.119937 MAX 0.17291 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: ============== END OF LOAD BALANCING =============== 379.988 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.992 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 145000 WRITING COORDINATES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 145000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 145000 -274.785 72.894 87.5154 3.33287 -36.1608 -112.109 102.834 17.5288 206.116 GPRESSURE: 145000 -241.358 90.3266 105.031 -96.6432 -28.7715 -70.1786 76.9464 0.420146 269.438 PRESSAVG: 145000 -6.35244 12.7208 3.66642 -5.54577 -29.3554 18.4457 5.05455 39.6816 15.1366 GPRESSAVG: 145000 -6.35057 12.1573 3.58967 -5.18061 -29.392 18.1983 4.74487 39.7635 15.2096 TIMING: 145000 CPU: 377.248, 0.00271154/step Wall: 377.248, 0.00271154/step, 0.267388 hours remaining, 203.546875 MB of memory in use. ENERGY: 145000 567.1303 1769.3136 1749.6113 99.5375 -212111.0712 18228.6309 104.6563 0.0000 34392.3899 -155199.8015 298.2686 -189592.1913 -155101.0522 299.6122 -34.9434 -0.2305 562664.2370 -6.8571 -6.8443 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 PRESSURE: 146000 -33.0226 -82.7081 -114.273 -110.605 -253.604 5.70227 -63.2371 44.7099 -328.784 GPRESSURE: 146000 61.3334 -59.2906 -155.088 -98.6523 -207.307 -22.4948 -29.0124 31.665 -361.54 PRESSAVG: 146000 -0.116944 19.9563 40.7005 23.0511 16.59 -13.8708 32.1881 18.1698 -3.50298 GPRESSAVG: 146000 0.0887063 20.513 40.2402 22.9882 16.5444 -13.3576 32.6558 17.8921 -3.52848 TIMING: 146000 CPU: 379.846, 0.00259858/step Wall: 379.846, 0.00259858/step, 0.255527 hours remaining, 203.546875 MB of memory in use. ENERGY: 146000 595.5881 1708.3012 1775.6781 104.9753 -211782.7849 17830.6828 102.1271 0.0000 34496.6438 -155168.7884 299.1728 -189665.4322 -155081.0410 299.0260 -205.1369 -169.1712 563067.7814 4.3234 4.3682 PRESSURE: 147000 35.0947 99.6037 -70.7688 203.757 162.573 357.733 -233.622 265.006 72.6385 GPRESSURE: 147000 56.7093 9.21368 -15.6261 211.433 225.993 329.609 -304.718 180.312 90.4359 PRESSAVG: 147000 41.739 1.73719 -25.2648 24.1784 -31.0406 11.5553 -9.7617 6.50127 0.00988814 GPRESSAVG: 147000 42.0229 1.62252 -24.7813 23.953 -30.9777 10.9148 -9.8073 6.79223 -0.19594 TIMING: 147000 CPU: 382.435, 0.00258894/step Wall: 382.435, 0.00258894/step, 0.25386 hours remaining, 203.546875 MB of memory in use. ENERGY: 147000 594.9316 1711.7720 1753.7768 110.3909 -212494.7007 18527.4442 112.5446 0.0000 34496.4322 -155187.4084 299.1709 -189683.8406 -155089.4183 299.0993 90.1019 124.3794 562187.8251 3.5694 3.6164 PRESSURE: 148000 -19.2607 -3.48308 -129.024 157.183 -44.7112 -90.0828 -55.4114 -90.4654 -236.141 GPRESSURE: 148000 26.0721 -9.24134 -124.003 218.422 7.75619 -88.7699 -17.2157 -126.625 -237.085 PRESSAVG: 148000 0.899111 3.16405 -30.2512 27.2232 -34.8063 8.87049 -34.7563 5.98704 26.7875 GPRESSAVG: 148000 0.703026 3.78778 -30.8834 27.2676 -34.7805 9.09073 -34.5113 6.0446 26.9854 TIMING: 148000 CPU: 385.024, 0.00258854/step Wall: 385.024, 0.00258854/step, 0.253102 hours remaining, 203.546875 MB of memory in use. ENERGY: 148000 574.7764 1740.3514 1757.4013 105.8247 -211942.9854 17975.5632 115.2812 0.0000 34558.3925 -155115.3947 299.7083 -189673.7871 -155016.8193 299.3550 -100.0378 -67.7521 560782.4356 -2.3732 -2.3640 LDB: ============= START OF LOAD BALANCING ============== 390.204 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 390.204 LDB: =============== DONE WITH MIGRATION ================ 390.206 LDB: ============= START OF LOAD BALANCING ============== 390.466 LDB: Largest compute 5788 load 0.017983 is 15.0% of average load 0.119933 LDB: Average compute 0.001337 is 1.1% of average load 0.119933 LDB: TIME 390.469 LOAD: AVG 0.119933 MAX 0.171588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.566 MB LDB: TIME 390.469 LOAD: AVG 0.119933 MAX 0.171588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: TIME 390.47 LOAD: AVG 0.119933 MAX 0.171588 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 390.471 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 390.476 PRESSURE: 149000 296.274 -103.103 201.438 -107.465 49.7837 82.9805 231.329 70.9875 43.3402 GPRESSURE: 149000 345.608 -76.9066 168.801 -133.287 53.7064 64.6097 160.79 20.4814 89.513 PRESSAVG: 149000 5.52751 -4.31544 -26.9932 -0.759812 1.51755 -9.19091 -1.05206 10.1943 0.750969 GPRESSAVG: 149000 5.48875 -4.37249 -26.335 -0.82799 1.58302 -8.7726 -1.34863 10.298 0.49539 TIMING: 149000 CPU: 387.631, 0.00260753/step Wall: 387.631, 0.00260753/step, 0.254234 hours remaining, 202.128906 MB of memory in use. ENERGY: 149000 585.0903 1747.8514 1768.6611 101.1510 -212229.0854 18450.7714 103.9374 0.0000 34334.2829 -155137.3398 297.7647 -189471.6228 -155041.1128 299.6799 129.7994 162.9423 561210.9896 2.5987 2.5224 PRESSURE: 150000 323.193 -136.501 73.8631 -269.606 -137.714 141.615 -43.6174 84.733 -163.67 GPRESSURE: 150000 295.518 -103.321 108.309 -298.293 -33.977 194.744 -138.75 21.7887 -136.772 PRESSAVG: 150000 31.3266 24.2138 14.595 26.979 -10.9114 -14.0611 8.5792 9.09966 -17.2659 GPRESSAVG: 150000 31.2279 24.1807 14.8276 26.6031 -11.0009 -13.8903 8.49899 8.88861 -16.9983 TIMING: 150000 CPU: 390.214, 0.00258264/step Wall: 390.214, 0.00258264/step, 0.25109 hours remaining, 202.164062 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: 150000 607.2101 1760.4368 1778.2076 107.2726 -212269.5508 18260.9392 117.2951 0.0000 34548.9711 -155089.2183 299.6266 -189638.1893 -154995.8341 299.5778 7.2697 41.5897 561070.8729 1.0498 1.0762 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 150000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 150000 WRITING COORDINATES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 150000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 151000 171.906 340.878 -59.7107 395.862 188.937 85.7071 -220.195 102.868 -9.88524 GPRESSURE: 151000 154.121 333.413 -75.2261 394.147 284.274 36.8431 -159.794 127.651 0.799409 PRESSAVG: 151000 -18.1321 -1.24206 -21.3087 -11.8785 -24.2307 -20.3133 -29.1951 5.77262 38.7819 GPRESSAVG: 151000 -18.4785 -1.56731 -21.457 -11.4612 -24.1725 -20.5375 -29.2454 5.94763 38.8114 TIMING: 151000 CPU: 392.864, 0.00265016/step Wall: 392.864, 0.00265016/step, 0.256918 hours remaining, 202.164062 MB of memory in use. ENERGY: 151000 605.4814 1763.8620 1770.7393 106.4748 -212873.9360 18519.1845 102.6089 0.0000 34597.4678 -155408.1174 300.0472 -190005.5852 -155310.0277 299.6182 116.9859 146.3981 560095.3450 -1.1936 -1.2799 PRESSURE: 152000 -62.9025 36.2764 84.2222 -95.5314 54.6231 40.4243 124.646 27.5852 -105.031 GPRESSURE: 152000 36.8133 43.5997 36.3237 -142.528 12.5486 14.5124 213.671 11.2857 -49.9167 PRESSAVG: 152000 7.27593 20.1836 7.90596 45.9085 -4.928 -7.76239 -12.4978 -8.74933 9.70543 GPRESSAVG: 152000 7.34607 20.7252 7.91315 45.3769 -4.83315 -7.8491 -12.6495 -8.38821 9.47888 TIMING: 152000 CPU: 395.453, 0.00258868/step Wall: 395.453, 0.00258868/step, 0.250239 hours remaining, 202.164062 MB of memory in use. ENERGY: 152000 588.8965 1723.3887 1760.0031 97.1407 -212331.5613 18201.7183 121.6255 0.0000 34538.1216 -155300.6670 299.5325 -189838.7886 -155204.2913 299.1129 -37.7703 -0.1849 561051.8403 4.0178 3.9973 LDB: ============= START OF LOAD BALANCING ============== 400.629 LDB: ============== END OF LOAD BALANCING =============== 400.63 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 400.631 LDB: ============= START OF LOAD BALANCING ============== 400.89 LDB: Largest compute 5841 load 0.017573 is 14.6% of average load 0.119983 LDB: Average compute 0.001340 is 1.1% of average load 0.119983 LDB: TIME 400.893 LOAD: AVG 0.119983 MAX 0.172657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.188 MB LDB: TIME 400.894 LOAD: AVG 0.119983 MAX 0.172657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.391 MB LDB: TIME 400.894 LOAD: AVG 0.119983 MAX 0.172657 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.391 MB LDB: ============== END OF LOAD BALANCING =============== 400.896 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 400.9 PRESSURE: 153000 -356.825 58.2554 91.8367 68.8423 -75.8597 9.68496 21.3159 9.21629 -237.957 GPRESSURE: 153000 -359.579 5.88829 143.638 -3.02932 -74.5133 -8.28842 -3.81485 32.4069 -132.583 PRESSAVG: 153000 3.42048 -3.58166 -6.73544 -5.49698 -10.4805 1.42938 15.6321 -17.4867 13.718 GPRESSAVG: 153000 3.65241 -4.33307 -6.92811 -4.89588 -10.8666 1.71745 15.7913 -17.8179 13.6671 TIMING: 153000 CPU: 398.05, 0.00259739/step Wall: 398.05, 0.00259739/step, 0.25036 hours remaining, 204.480469 MB of memory in use. ENERGY: 153000 576.7833 1753.0559 1761.5904 112.5496 -211695.3531 17940.1562 103.7862 0.0000 34519.0226 -154928.4088 299.3669 -189447.4314 -154836.7784 299.8559 -223.5474 -188.8918 561657.4960 2.2193 2.1510 PRESSURE: 154000 -68.3022 31.5343 3.4296 -4.63374 -34.0999 -54.9997 30.2584 -13.3567 244.453 GPRESSURE: 154000 18.4309 134.283 -47.1649 -20.0735 -55.8293 21.692 83.5893 -104.129 282.895 PRESSAVG: 154000 19.7347 -44.6648 8.34957 -30.0035 -6.0609 -26.3302 -19.0466 -19.111 -13.6695 GPRESSAVG: 154000 19.6405 -44.8335 8.69216 -29.7714 -6.24468 -26.3106 -19.2255 -19.1468 -13.3559 TIMING: 154000 CPU: 400.644, 0.00259413/step Wall: 400.644, 0.00259413/step, 0.249325 hours remaining, 204.480469 MB of memory in use. ENERGY: 154000 604.4017 1779.8830 1766.8392 101.3411 -212483.7837 18335.0725 106.3395 0.0000 34710.6034 -155079.3034 301.0284 -189789.9067 -154983.1572 300.2539 47.3505 81.8320 561448.4869 0.0014 0.0133 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 155000 WRITING COORDINATES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 155000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 155000 -191.527 58.0955 60.9143 156.701 6.8471 -76.9367 155.909 -152.277 -270.367 GPRESSURE: 155000 -195.34 -21.403 83.149 207.321 38.352 -130.203 158.817 -114.649 -204.765 PRESSAVG: 155000 -32.5822 -37.3087 -4.07241 -44.835 31.583 -1.26774 -15.5945 -10.7263 5.71807 GPRESSAVG: 155000 -32.5087 -36.8771 -4.55971 -44.9093 31.8021 -1.27451 -15.2528 -11.2632 5.41223 TIMING: 155000 CPU: 403.253, 0.00260868/step Wall: 403.253, 0.00260868/step, 0.249999 hours remaining, 204.480469 MB of memory in use. ENERGY: 155000 608.8737 1747.9540 1757.6474 106.8916 -212225.0717 18122.5741 109.9674 0.0000 34809.9495 -154961.2139 301.8899 -189771.1634 -154862.6509 299.8812 -151.6822 -120.5845 564176.4066 1.5730 1.5686 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 PRESSURE: 156000 -29.4654 -76.4637 46.2238 -8.3218 -221.087 -187.833 2.72545 -109.247 282.291 GPRESSURE: 156000 31.5194 -11.2884 105.466 -25.04 -227.034 -254.003 -21.2686 -58.1458 329.286 PRESSAVG: 156000 -11.3728 -15.1665 14.1143 25.2535 -27.9062 -28.0763 24.4808 -19.3099 17.4853 GPRESSAVG: 156000 -11.1405 -14.8811 14.2757 25.0487 -27.7604 -28.1124 24.1347 -18.7758 17.3201 TIMING: 156000 CPU: 405.843, 0.00259/step Wall: 405.843, 0.00259/step, 0.247489 hours remaining, 204.480469 MB of memory in use. ENERGY: 156000 552.5818 1790.9703 1761.0641 101.2073 -212056.9618 18190.8366 100.8817 0.0000 34498.0764 -155061.3435 299.1852 -189559.4200 -154968.3663 299.7571 10.5798 44.5902 561588.5498 -7.2646 -7.1936 LDB: ============= START OF LOAD BALANCING ============== 411.023 LDB: ============== END OF LOAD BALANCING =============== 411.023 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 411.024 LDB: ============= START OF LOAD BALANCING ============== 411.285 LDB: Largest compute 5841 load 0.018281 is 15.3% of average load 0.119853 LDB: Average compute 0.001338 is 1.1% of average load 0.119853 LDB: TIME 411.289 LOAD: AVG 0.119853 MAX 0.172797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.441 MB LDB: TIME 411.289 LOAD: AVG 0.119853 MAX 0.172797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.645 MB LDB: TIME 411.289 LOAD: AVG 0.119853 MAX 0.172797 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.645 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 411.291 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 411.295 PRESSURE: 157000 -23.8274 -4.14813 -101.776 -91.3376 70.9324 260.656 -121.303 272.107 -39.6613 GPRESSURE: 157000 -49.735 -48.4353 -48.6765 -101.007 134.858 326.623 -49.4676 227.266 24.8565 PRESSAVG: 157000 9.74743 22.193 22.0757 5.57081 -25.6759 -26.5105 -14.6606 -7.85979 21.1815 GPRESSAVG: 157000 9.83099 21.5653 21.9086 5.55044 -25.9367 -26.598 -14.8612 -7.83599 21.6554 TIMING: 157000 CPU: 408.452, 0.00260851/step Wall: 408.452, 0.00260851/step, 0.248533 hours remaining, 203.757812 MB of memory in use. ENERGY: 157000 563.2197 1716.0036 1781.1228 101.5499 -212300.5895 18303.9105 96.0227 0.0000 34538.6950 -155200.0653 299.5375 -189738.7604 -155104.8097 299.2286 2.4812 36.6599 563118.1102 1.7510 1.8499 PRESSURE: 158000 -36.6028 3.56543 2.1405 44.388 121.477 -60.3354 -18.6656 -43.609 61.5883 GPRESSURE: 158000 21.7349 46.8905 -9.58759 7.26416 171.305 -87.9519 -10.6358 -12.3587 55.9991 PRESSAVG: 158000 -6.53388 23.9988 -8.5694 23.347 35.9922 -4.14488 -51.3739 -14.9233 -7.77148 GPRESSAVG: 158000 -6.28968 23.8647 -8.92314 23.6786 36.2265 -4.43853 -51.2796 -14.8243 -8.37541 TIMING: 158000 CPU: 411.033, 0.00258169/step Wall: 411.033, 0.00258169/step, 0.24526 hours remaining, 203.960938 MB of memory in use. ENERGY: 158000 585.4392 1708.7002 1765.9388 96.9667 -212577.4945 18349.0412 101.1920 0.0000 34404.1740 -155566.0424 298.3708 -189970.2165 -155474.9401 298.8803 48.8207 83.0131 562053.1538 7.2289 7.1871 PRESSURE: 159000 -315.922 -80.5988 49.4048 -78.6269 -345.078 -69.2985 51.0068 -39.5979 -181.492 GPRESSURE: 159000 -288.749 -88.1873 36.0705 -64.9273 -345.445 -52.5835 30.9089 21.834 -128.09 PRESSAVG: 159000 65.8772 31.7064 -0.602972 14.1107 -21.2348 22.0569 27.1088 -5.04849 -40.7864 GPRESSAVG: 159000 65.854 31.7048 -0.400235 13.8289 -21.1225 22.1241 26.8659 -5.13249 -40.6665 TIMING: 159000 CPU: 413.619, 0.0025856/step Wall: 413.619, 0.0025856/step, 0.244914 hours remaining, 203.960938 MB of memory in use. ENERGY: 159000 591.9319 1799.0823 1758.2036 106.4980 -212274.5861 18028.4503 119.1764 0.0000 34478.0661 -155393.1776 299.0117 -189871.2437 -155299.7920 298.5953 -280.8309 -254.0949 563371.6658 1.2854 1.3550 PRESSURE: 160000 -94.3371 54.4601 154.816 -74.5959 -183.908 -23.3782 186.072 -44.8588 -2.64294 GPRESSURE: 160000 -59.4281 54.543 115.067 -90.4766 -123.246 -35.6434 110.781 -117.662 -4.31664 PRESSAVG: 160000 -28.8488 12.6245 -20.9465 15.9821 18.6248 -2.43359 10.5052 -13.1541 4.33504 GPRESSAVG: 160000 -28.8694 12.9173 -20.7338 15.9352 18.4393 -1.68629 10.6294 -13.3462 4.26541 TIMING: 160000 CPU: 416.211, 0.00259179/step Wall: 416.211, 0.00259179/step, 0.244781 hours remaining, 203.960938 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: 160000 592.9617 1755.3427 1734.9707 94.2924 -212064.4519 18126.4746 108.2698 0.0000 34489.4146 -155162.7254 299.1101 -189652.1400 -155062.0808 298.9388 -93.6292 -62.3302 561698.0631 -1.9630 -2.0549 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 160000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 160000 WRITING COORDINATES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 160000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 422.76 LDB: ============== END OF LOAD BALANCING =============== 422.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 422.761 LDB: ============= START OF LOAD BALANCING ============== 423.021 LDB: Largest compute 5841 load 0.017343 is 14.5% of average load 0.119981 LDB: Average compute 0.001342 is 1.1% of average load 0.119981 LDB: TIME 423.025 LOAD: AVG 0.119981 MAX 0.171487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.758 MB LDB: TIME 423.025 LOAD: AVG 0.119981 MAX 0.171487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.793 MB LDB: TIME 423.025 LOAD: AVG 0.119981 MAX 0.171487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.793 MB LDB: ============== END OF LOAD BALANCING =============== 423.027 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 423.031 PRESSURE: 161000 1.84518 81.4966 39.6925 126.112 -73.2889 -57.8649 15.725 -144.22 40.561 GPRESSURE: 161000 48.0585 74.9162 -82.112 77.4473 -121.347 -81.8313 126.624 -91.5576 142.228 PRESSAVG: 161000 15.8053 1.58635 -21.8773 14.8901 14.9874 11.1623 -10.7577 -3.34208 -39.0243 GPRESSAVG: 161000 15.6329 1.49416 -22.1144 14.9925 15.0184 10.8131 -10.6132 -3.20232 -38.7951 TIMING: 161000 CPU: 420.183, 0.00397271/step Wall: 420.183, 0.00397271/step, 0.374097 hours remaining, 203.175781 MB of memory in use. ENERGY: 161000 604.3694 1714.6096 1765.2054 90.0862 -212329.2321 18371.0757 106.0175 0.0000 34520.6346 -155157.2336 299.3808 -189677.8682 -155066.9665 299.4273 -10.2943 22.9798 560484.2041 -2.7439 -2.7146 PRESSURE: 162000 278.121 -144.679 151.884 -247.749 -105.188 129.925 127.46 70.4289 204.34 GPRESSURE: 162000 294.955 -218.315 246.029 -263.373 -36.6307 10.6776 -35.9637 29.4881 209.952 PRESSAVG: 162000 -27.1574 56.3044 10.9082 31.6441 24.1355 0.274349 -13.4226 8.92142 3.73673 GPRESSAVG: 162000 -26.997 56.3595 11.3132 31.4886 24.0611 0.486376 -13.721 8.72323 3.42394 TIMING: 162000 CPU: 422.768, 0.00258457/step Wall: 422.768, 0.00258457/step, 0.242662 hours remaining, 203.175781 MB of memory in use. ENERGY: 162000 594.4354 1763.2260 1776.1041 98.5830 -212347.8500 18215.5963 110.1584 0.0000 34832.5930 -154957.1538 302.0863 -189789.7468 -154864.0511 299.9745 125.7577 156.0922 560665.0704 0.2382 0.1627 PRESSURE: 163000 55.4964 28.4887 -11.8682 88.3275 264.255 -76.1906 14.5114 -62.1857 56.5114 GPRESSURE: 163000 71.722 62.3826 -56.1575 45.6472 311.09 -100.745 15.8426 -2.32676 82.6594 PRESSAVG: 163000 -23.707 3.74625 13.0067 -33.1493 -8.94749 10.4595 -10.2611 -2.64612 26.4065 GPRESSAVG: 163000 -23.6657 3.46891 12.6306 -32.4914 -8.84877 9.93932 -9.85886 -2.23957 26.3637 TIMING: 163000 CPU: 425.357, 0.00258952/step Wall: 425.357, 0.00258952/step, 0.242408 hours remaining, 203.175781 MB of memory in use. ENERGY: 163000 587.2497 1776.3028 1745.7812 105.0946 -212231.0987 18514.7129 114.2982 0.0000 34623.8306 -154763.8286 300.2758 -189387.6592 -154664.2226 300.6002 125.4211 155.1570 563404.2681 -2.0827 -2.0503 PRESSURE: 164000 -182.294 67.2058 193.765 154.931 -236.756 91.9181 57.3851 72.9127 -200.979 GPRESSURE: 164000 -150.29 41.3823 106.271 135.651 -195.27 -13.1407 148.989 80.8292 -183.949 PRESSAVG: 164000 27.0181 20.5716 23.7583 34.0917 -18.226 21.9807 16.1031 34.047 -10.0985 GPRESSAVG: 164000 27.0331 20.5093 23.9141 34.3654 -18.2044 22.1401 15.9917 34.0989 -10.2021 TIMING: 164000 CPU: 427.951, 0.00259402/step Wall: 427.951, 0.00259402/step, 0.242108 hours remaining, 203.175781 MB of memory in use. ENERGY: 164000 590.3251 1724.3360 1774.1930 112.4170 -211658.2575 17844.4045 115.6756 0.0000 34444.0447 -155052.8616 298.7166 -189496.9063 -154953.6879 299.5579 -206.6760 -176.5028 562978.0806 -0.4355 -0.4578 LDB: ============= START OF LOAD BALANCING ============== 433.133 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 433.134 LDB: =============== DONE WITH MIGRATION ================ 433.135 LDB: ============= START OF LOAD BALANCING ============== 433.395 LDB: Largest compute 5788 load 0.017471 is 14.6% of average load 0.119943 LDB: Average compute 0.001339 is 1.1% of average load 0.119943 LDB: TIME 433.398 LOAD: AVG 0.119943 MAX 0.172398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.438 MB LDB: TIME 433.399 LOAD: AVG 0.119943 MAX 0.172398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.453 MB LDB: TIME 433.399 LOAD: AVG 0.119943 MAX 0.172398 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 433.401 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 433.405 PRESSURE: 165000 148.858 -50.7275 -40.7623 -17.9703 376.412 -182.467 6.53975 -203.004 -177.255 GPRESSURE: 165000 159.582 26.0497 24.0071 -67.4195 383.175 -145.629 36.4596 -166.77 -88.042 PRESSAVG: 165000 14.3357 -1.61842 30.9561 -8.2162 -33.6979 -10.5029 41.9585 -18.7499 0.343809 GPRESSAVG: 165000 14.104 -1.42865 30.9538 -8.53067 -33.8758 -10.3815 42.1499 -18.5501 0.879911 TIMING: 165000 CPU: 430.557, 0.00260505/step Wall: 430.557, 0.00260505/step, 0.242414 hours remaining, 203.421875 MB of memory in use. ENERGY: 165000 573.6915 1739.1030 1763.3058 98.1263 -212242.2165 18354.0764 112.7970 0.0000 34433.9173 -155167.1993 298.6288 -189601.1165 -155072.6278 299.2219 116.0049 151.5715 561541.9001 -6.3395 -6.2973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 WRITING COORDINATES TO DCD FILE Equilibration.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 6.96581 154.084 155.693 203.073 215.335 25.1884 286.445 15.3416 84.267 GPRESSURE: 166000 30.1384 94.8651 181.905 294.058 253.701 95.0095 236.401 -16.3991 117.418 PRESSAVG: 166000 2.00432 2.66412 -0.228231 -4.42774 15.1063 -33.0471 52.0348 -26.4791 -20.1966 GPRESSAVG: 166000 2.2808 2.57733 -0.57348 -4.3371 15.0668 -32.8244 51.817 -26.5199 -20.4819 TIMING: 166000 CPU: 433.234, 0.00267769/step Wall: 433.234, 0.00267769/step, 0.24843 hours remaining, 203.746094 MB of memory in use. ENERGY: 166000 577.1685 1783.2540 1761.4417 92.4758 -212897.2363 18573.1938 100.9737 0.0000 34468.4394 -155540.2894 298.9282 -190008.7288 -155450.6364 298.6674 102.1893 133.7524 560647.2706 -1.0286 -1.0448 PRESSURE: 167000 -105.154 -9.19527 -1.03801 -41.7437 351.899 143.088 72.9765 228.432 222.471 GPRESSURE: 167000 -67.2706 -125.029 -26.6319 -67.3772 355.979 174.676 52.1136 175.458 271.818 PRESSAVG: 167000 7.12851 -5.31341 8.88642 -2.0087 5.32362 -6.4717 32.4323 -23.5439 17.7828 GPRESSAVG: 167000 7.19971 -5.26909 9.14345 -1.76908 5.22755 -6.49277 32.8397 -23.542 17.6713 TIMING: 167000 CPU: 435.82, 0.0025861/step Wall: 435.82, 0.0025861/step, 0.239214 hours remaining, 203.746094 MB of memory in use. ENERGY: 167000 575.4853 1748.0067 1734.2978 90.9736 -212798.6352 18555.7868 108.9422 0.0000 34590.5996 -155394.5432 299.9876 -189985.1428 -155299.3106 298.8712 156.4055 186.8420 560581.4958 10.0783 10.0328 PRESSURE: 168000 51.8309 -18.1628 40.6941 -64.4165 -4.32097 98.2062 63.0744 109.791 -5.50045 GPRESSURE: 168000 40.7614 -69.584 23.2845 -41.7471 55.5998 61.2465 49.7627 211.827 45.2285 PRESSAVG: 168000 -5.49388 -29.5742 1.06648 -24.2846 -1.27036 3.13672 21.4661 13.4073 6.50068 GPRESSAVG: 168000 -5.6515 -29.5266 0.795918 -24.4066 -1.05916 3.1027 21.2478 13.4118 6.39294 TIMING: 168000 CPU: 438.412, 0.0025912/step Wall: 438.412, 0.0025912/step, 0.238966 hours remaining, 203.746094 MB of memory in use. ENERGY: 168000 567.0281 1792.9702 1752.0070 88.8428 -212453.0587 18334.7252 113.7310 0.0000 34573.8033 -155229.9512 299.8420 -189803.7545 -155139.9728 298.6933 14.0032 47.1965 562158.3510 -0.0879 -0.1059 LDB: ============= START OF LOAD BALANCING ============== 443.592 LDB: ============== END OF LOAD BALANCING =============== 443.592 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 443.593 LDB: ============= START OF LOAD BALANCING ============== 443.853 LDB: Largest compute 5788 load 0.017467 is 14.6% of average load 0.119943 LDB: Average compute 0.001341 is 1.1% of average load 0.119943 LDB: TIME 443.856 LOAD: AVG 0.119943 MAX 0.171516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.68 MB LDB: TIME 443.857 LOAD: AVG 0.119943 MAX 0.171516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.68 MB LDB: TIME 443.857 LOAD: AVG 0.119943 MAX 0.171516 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.68 MB LDB: ============== END OF LOAD BALANCING =============== 443.859 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 443.863 PRESSURE: 169000 -49.4682 -39.0042 97.3654 -41.4815 -58.4667 -48.8343 50.0257 -84.7832 -62.3089 GPRESSURE: 169000 -12.7762 -83.9613 55.6326 -35.6076 -49.106 -93.8624 113.254 -65.7485 -9.32389 PRESSAVG: 169000 -9.53563 -5.71897 15.2798 11.6817 -4.5317 -16.7472 -10.3249 5.18425 26.0331 GPRESSAVG: 169000 -9.15675 -5.10109 15.5571 11.3885 -5.17067 -16.68 -10.285 4.95392 26.1915 TIMING: 169000 CPU: 441.011, 0.00259933/step Wall: 441.011, 0.00259933/step, 0.238994 hours remaining, 205.007812 MB of memory in use. ENERGY: 169000 599.2781 1769.4087 1764.3715 103.7051 -212266.4021 18267.0875 110.2930 0.0000 34516.2860 -155135.9721 299.3431 -189652.2582 -155042.7310 299.2831 -56.7479 -23.7353 563026.2431 3.9886 3.9547 PRESSURE: 170000 -51.7166 61.0349 -82.9413 78.6665 247.546 136.312 -69.4077 57.1103 112.168 GPRESSURE: 170000 -33.6221 -68.7064 -21.484 128.698 272.965 161.464 -127.001 63.4292 172.149 PRESSAVG: 170000 -17.3582 7.77452 5.32253 5.25948 16.0535 -5.6071 39.5228 -18.7888 -4.42225 GPRESSAVG: 170000 -17.9096 7.47979 5.24424 5.47403 16.4276 -5.21727 39.3471 -18.6394 -4.49383 TIMING: 170000 CPU: 443.594, 0.00258334/step Wall: 443.594, 0.00258334/step, 0.236806 hours remaining, 205.078125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 599.5402 1752.3977 1768.7529 95.0717 -212302.2588 18451.2945 110.5517 0.0000 34478.5996 -155046.0504 299.0163 -189524.6501 -154953.5687 299.4331 102.6658 137.1639 563083.7200 -1.9090 -1.9919 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING COORDINATES TO DCD FILE Equilibration.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 -39.5818 57.7037 -15.2045 12.7784 124.255 -53.8249 101.782 -70.0174 -178.34 GPRESSURE: 171000 -45.8257 -17.4428 50.2286 55.8568 145.455 -101.678 54.4513 -67.8004 -100.705 PRESSAVG: 171000 21.8519 16.688 21.5777 9.84589 -32.7887 4.06003 24.9175 22.9694 -3.26646 GPRESSAVG: 171000 21.9407 16.4148 21.2524 9.90929 -32.9929 3.6216 24.8185 22.8804 -3.2703 TIMING: 171000 CPU: 446.19, 0.00259534/step Wall: 446.19, 0.00259534/step, 0.237185 hours remaining, 205.078125 MB of memory in use. ENERGY: 171000 604.1907 1739.8650 1766.4678 96.2454 -212018.4960 18165.4611 123.2448 0.0000 34422.5969 -155100.4244 298.5306 -189523.0213 -155004.7339 299.9205 -31.2224 -0.3585 562049.7514 -4.7344 -4.7742 PRESSURE: 172000 -359.49 -195.586 -36.9626 -149.875 21.8858 -174.276 18.8202 -150.977 -151.895 GPRESSURE: 172000 -338.088 -155.145 -16.2916 -108.926 33.2342 -199.028 -44.8214 -139.994 -93.9358 PRESSAVG: 172000 -14.1288 -9.81177 1.74189 -3.47257 42.5972 -11.3854 -18.2911 10.957 -7.80279 GPRESSAVG: 172000 -13.955 -9.94911 2.15379 -3.39834 42.6622 -11.4552 -18.3692 10.714 -8.21056 TIMING: 172000 CPU: 448.774, 0.00258447/step Wall: 448.774, 0.00258447/step, 0.235474 hours remaining, 205.078125 MB of memory in use. ENERGY: 172000 605.6967 1814.3716 1771.7070 109.6113 -212718.1774 18415.3711 109.2708 0.0000 34401.8736 -155490.2752 298.3509 -189892.1488 -155396.2976 299.3431 -163.1662 -132.9297 561946.6667 6.8886 6.8322 LDB: ============= START OF LOAD BALANCING ============== 453.954 LDB: ============== END OF LOAD BALANCING =============== 453.954 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 453.955 LDB: ============= START OF LOAD BALANCING ============== 454.215 LDB: Largest compute 5841 load 0.017735 is 14.8% of average load 0.120043 LDB: Average compute 0.001340 is 1.1% of average load 0.120043 LDB: TIME 454.218 LOAD: AVG 0.120043 MAX 0.170429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.809 MB LDB: TIME 454.218 LOAD: AVG 0.120043 MAX 0.170429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.809 MB LDB: TIME 454.219 LOAD: AVG 0.120043 MAX 0.170429 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.809 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 454.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 454.225 PRESSURE: 173000 -91.1971 68.6989 -55.698 68.5625 19.1529 -168.745 14.3399 -63.4173 60.9462 GPRESSURE: 173000 -48.7169 85.4233 11.0906 72.1985 33.9789 -156.1 -55.3927 -56.0444 109.279 PRESSAVG: 173000 10.1158 22.2374 -24.2309 1.71386 0.368535 -41.7239 8.6912 -1.07385 -4.42992 GPRESSAVG: 173000 10.0648 22.1064 -24.1958 1.63825 0.278971 -41.4433 8.83427 -0.603801 -4.34999 TIMING: 173000 CPU: 451.372, 0.00259794/step Wall: 451.372, 0.00259794/step, 0.23598 hours remaining, 204.605469 MB of memory in use. ENERGY: 173000 571.9927 1786.6028 1737.3397 109.5300 -212397.3326 18410.4023 124.1407 0.0000 34307.7927 -155349.5316 297.5350 -189657.3243 -155256.0933 298.7601 -3.6993 31.5136 562859.4500 2.0181 1.9979 PRESSURE: 174000 81.2345 -18.3037 53.6967 13.2128 -176.7 8.63392 41.3126 49.7514 -160.145 GPRESSURE: 174000 149.03 -40.4514 -8.58671 -55.6248 -176.951 8.28428 87.5294 62.0789 -127.304 PRESSAVG: 174000 33.8811 14.8089 -7.65622 2.34339 -43.946 0.205117 -26.447 -1.26297 5.87014 GPRESSAVG: 174000 33.553 15.1317 -7.59791 2.38094 -43.865 0.563243 -26.5506 -1.90526 5.98328 TIMING: 174000 CPU: 453.961, 0.00258937/step Wall: 453.961, 0.00258937/step, 0.234481 hours remaining, 204.910156 MB of memory in use. ENERGY: 174000 606.2863 1736.5323 1741.2376 103.6396 -212354.5436 18274.7369 105.6926 0.0000 34610.9684 -155175.4500 300.1643 -189786.4184 -155080.0351 299.2452 -85.2036 -51.7418 562167.2726 -1.3983 -1.4429 WRITING COORDINATES TO DCD FILE Equilibration.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: 175000 -84.4199 47.6725 133.243 -16.5544 75.5243 64.8366 162.597 28.3195 314.638 GPRESSURE: 175000 -33.1774 94.7118 51.2479 11.3348 132.826 86.5888 192.153 17.3483 305.119 PRESSAVG: 175000 -18.4016 -5.28642 10.4609 25.4081 4.31228 -30.9367 39.1493 2.09812 5.02179 GPRESSAVG: 175000 -18.0577 -5.42302 10.5415 25.3377 3.94773 -31.3475 39.1083 2.58554 5.03453 TIMING: 175000 CPU: 456.985, 0.00302331/step Wall: 456.985, 0.00302331/step, 0.272937 hours remaining, 205.113281 MB of memory in use. ENERGY: 175000 562.9053 1793.6417 1762.1274 93.0904 -212811.8349 18525.0930 107.2775 0.0000 34332.7765 -155634.9230 297.7516 -189967.6995 -155541.3835 298.8872 101.9141 134.9226 561272.3523 -3.0225 -3.0251 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 PRESSURE: 176000 187.015 -21.9594 -72.9188 39.7501 25.9243 71.9992 -17.6905 68.1446 -22.5095 GPRESSURE: 176000 238.623 72.4835 -6.65025 7.89922 65.6986 66.6774 -7.48443 27.9439 -8.36486 PRESSAVG: 176000 0.517004 14.2462 19.4193 15.592 -26.418 7.90758 9.40767 26.2093 14.1546 GPRESSAVG: 176000 0.154609 14.5873 19.6218 14.8153 -26.1353 8.03353 9.38197 26.3004 14.3098 TIMING: 176000 CPU: 459.57, 0.0025858/step Wall: 459.57, 0.0025858/step, 0.232722 hours remaining, 205.113281 MB of memory in use. ENERGY: 176000 574.3396 1750.9610 1758.3382 101.6015 -212685.4937 18385.7827 109.9542 0.0000 34382.4860 -155622.0305 298.1827 -190004.5165 -155530.9462 298.1827 63.4765 98.6524 560722.4496 -3.9155 -3.8903 LDB: ============= START OF LOAD BALANCING ============== 464.749 LDB: ============== END OF LOAD BALANCING =============== 464.749 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 464.75 LDB: ============= START OF LOAD BALANCING ============== 465.009 LDB: Largest compute 5788 load 0.017874 is 14.9% of average load 0.120009 LDB: Average compute 0.001340 is 1.1% of average load 0.120009 LDB: TIME 465.013 LOAD: AVG 0.120009 MAX 0.170085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.609 MB LDB: TIME 465.013 LOAD: AVG 0.120009 MAX 0.170085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.746 MB LDB: TIME 465.014 LOAD: AVG 0.120009 MAX 0.170085 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.746 MB LDB: ============== END OF LOAD BALANCING =============== 465.016 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 465.02 PRESSURE: 177000 -399.681 -188.871 94.7298 -176.777 -215.203 -48.3034 39.5203 -63.9517 42.1335 GPRESSURE: 177000 -330.299 -256.988 8.82793 -152.385 -213.158 -19.2705 110.99 -65.4448 71.1077 PRESSAVG: 177000 -2.93834 -35.6907 -12.6861 -43.6123 7.48048 31.8294 -24.4442 11.668 3.07825 GPRESSAVG: 177000 -2.6897 -36.0408 -12.7132 -43.21 7.46764 32.2228 -24.5536 11.3239 3.09967 TIMING: 177000 CPU: 462.169, 0.00259844/step Wall: 462.169, 0.00259844/step, 0.233138 hours remaining, 205.539062 MB of memory in use. ENERGY: 177000 614.8558 1751.0856 1765.8100 107.5067 -212335.6576 18066.4894 108.9324 0.0000 34398.2107 -155522.7670 298.3191 -189920.9777 -155438.0431 298.6399 -190.9170 -157.4497 560703.1968 2.5401 2.6259 PRESSURE: 178000 94.7156 36.3345 -273.884 170.745 80.1113 -30.9136 -256.811 75.0492 173.617 GPRESSURE: 178000 137.403 23.264 -252.226 232.205 137.734 -17.1007 -300.66 69.6968 169.707 PRESSAVG: 178000 -5.85394 22.6983 11.6166 -2.92178 -1.00725 9.21693 18.504 12.2087 12.8485 GPRESSAVG: 178000 -5.5889 22.7272 11.7311 -2.54252 -1.16619 8.59444 18.3035 12.5824 12.6647 TIMING: 178000 CPU: 464.759, 0.00258972/step Wall: 464.759, 0.00258972/step, 0.231636 hours remaining, 205.609375 MB of memory in use. ENERGY: 178000 593.8080 1807.0545 1789.7623 110.1963 -212694.6060 18515.3771 116.6395 0.0000 34344.4662 -155417.3020 297.8530 -189761.7683 -155330.4149 298.3811 116.1481 148.2815 560252.0059 1.9958 1.9699 PRESSURE: 179000 -193.585 56.0445 206.006 -57.4669 -215.416 -15.4831 107.027 -34.6978 105.53 GPRESSURE: 179000 -131.217 -45.5686 187.852 91.2378 -162.98 -36.8755 126.665 -59.5317 85.843 PRESSAVG: 179000 3.50765 10.9234 -22.9719 -5.02731 -3.88167 -44.9851 2.18407 -61.6359 15.6943 GPRESSAVG: 179000 3.37419 10.8011 -23.4752 -5.77569 -3.75294 -44.7792 2.86099 -62.0889 15.7892 TIMING: 179000 CPU: 467.343, 0.00258394/step Wall: 467.343, 0.00258394/step, 0.230401 hours remaining, 205.609375 MB of memory in use. ENERGY: 179000 592.9520 1774.0750 1771.6392 91.5158 -212452.2917 18209.5320 113.6100 0.0000 34380.8879 -155518.0797 298.1689 -189898.9676 -155427.1305 299.1334 -101.1571 -69.4514 561602.5248 5.1068 5.1368 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES PRESSURE: 180000 37.6217 107.458 154.213 148.593 239.989 -35.8828 202.251 -91.4672 -25.9759 GPRESSURE: 180000 87.3496 33.5888 123.009 195.954 287.532 -25.7905 221.366 -137.202 -14.9341 PRESSAVG: 180000 -9.73083 -5.53187 8.30065 15.6667 -27.8204 -7.32046 -13.691 -0.878155 41.2628 GPRESSAVG: 180000 -9.71658 -5.50717 8.34745 16.2331 -27.9287 -7.53778 -13.9243 -0.510992 41.1813 TIMING: 180000 CPU: 470.006, 0.00266342/step Wall: 470.006, 0.00266342/step, 0.236749 hours remaining, 205.609375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 585.3170 1770.1046 1764.9229 104.8449 -212471.9525 18472.2814 118.5631 0.0000 34317.5564 -155338.3623 297.6196 -189655.9187 -155258.4412 299.1930 83.8784 119.9825 562494.8126 1.2372 1.1787 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 475.192 LDB: ============== END OF LOAD BALANCING =============== 475.192 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 475.193 LDB: ============= START OF LOAD BALANCING ============== 475.454 LDB: Largest compute 5841 load 0.017571 is 14.6% of average load 0.120034 LDB: Average compute 0.001341 is 1.1% of average load 0.120034 LDB: TIME 475.457 LOAD: AVG 0.120034 MAX 0.17007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.121 MB LDB: TIME 475.458 LOAD: AVG 0.120034 MAX 0.17007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.195 MB LDB: TIME 475.458 LOAD: AVG 0.120034 MAX 0.17007 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.195 MB LDB: ============== END OF LOAD BALANCING =============== 475.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 475.464 PRESSURE: 181000 154.799 96.3737 125.144 18.2354 38.16 -121.497 115.201 -68.5093 -5.31152 GPRESSURE: 181000 144.507 140.514 113.868 -11.4225 106.239 -148.811 58.7293 -28.7218 47.1651 PRESSAVG: 181000 4.43501 -11.4656 -5.57373 -40.4572 2.75237 22.6328 1.34372 18.2067 -6.87139 GPRESSAVG: 181000 4.43584 -11.2269 -5.29551 -40.673 2.62395 23.2184 1.43092 18.0646 -6.68427 TIMING: 181000 CPU: 472.617, 0.00261082/step Wall: 472.617, 0.00261082/step, 0.231348 hours remaining, 204.828125 MB of memory in use. ENERGY: 181000 600.0753 1742.4583 1764.0608 94.6649 -212483.7796 18433.2415 106.7154 0.0000 34453.3341 -155289.2293 298.7972 -189742.5634 -155194.1226 299.2033 62.5490 99.3037 560907.0128 0.1053 0.1252 PRESSURE: 182000 -128.338 -38.9362 30.9573 51.0763 173.424 48.547 76.8262 107.106 -174.987 GPRESSURE: 182000 -68.7782 -12.916 -29.5163 78.7361 180.561 47.177 117.627 167.299 -132.144 PRESSAVG: 182000 23.4911 -13.0452 -12.3996 -8.29955 -20.1889 6.39056 -24.075 14.2629 -9.44744 GPRESSAVG: 182000 23.6893 -12.8457 -12.4556 -8.43522 -20.3381 6.48799 -23.875 14.1815 -9.52178 TIMING: 182000 CPU: 475.205, 0.00258788/step Wall: 475.205, 0.00258788/step, 0.228596 hours remaining, 204.828125 MB of memory in use. ENERGY: 182000 603.1094 1735.0566 1743.8953 100.8787 -212693.7025 18221.8849 114.6481 0.0000 34474.6291 -155699.6003 298.9819 -190174.2294 -155601.1383 298.8257 -43.3000 -6.7869 560880.4005 -2.0484 -2.0569 PRESSURE: 183000 -203.389 23.6938 -62.3114 -151.78 -114.927 28.3575 21.7181 109.841 67.0106 GPRESSURE: 183000 -173.905 17.9427 -93.5813 -37.817 -48.6009 54.1907 42.3944 115.987 69.9108 PRESSAVG: 183000 -36.8001 24.701 1.98009 14.3135 -7.35736 -38.4156 -0.446294 -21.8212 41.8138 GPRESSAVG: 183000 -36.648 24.8176 1.76231 14.4545 -7.33684 -38.8595 -0.624602 -21.4702 41.8804 TIMING: 183000 CPU: 477.797, 0.0025928/step Wall: 477.797, 0.0025928/step, 0.22831 hours remaining, 204.828125 MB of memory in use. ENERGY: 183000 590.0375 1701.0564 1775.5554 104.9201 -212621.5734 18285.8697 112.1918 0.0000 34473.0433 -155578.8992 298.9681 -190051.9425 -155481.9043 298.1689 -83.7685 -50.8649 561318.7127 -0.7812 -0.7015 PRESSURE: 184000 257.899 -71.7654 124.116 -117.134 -79.2186 106.236 154.815 132.347 27.6525 GPRESSURE: 184000 239.412 -3.71587 161.809 -129.81 -38.7142 85.4244 134.523 132.315 109.856 PRESSAVG: 184000 -10.083 8.1674 0.591768 -42.7448 16.083 5.14665 -22.2161 -10.4362 -5.43378 GPRESSAVG: 184000 -10.2513 7.48004 0.630515 -42.7309 16.0538 4.98736 -22.3284 -10.6407 -5.16181 TIMING: 184000 CPU: 480.394, 0.0025963/step Wall: 480.394, 0.0025963/step, 0.227897 hours remaining, 204.828125 MB of memory in use. ENERGY: 184000 571.2142 1756.1115 1767.2600 105.5375 -212259.2117 18249.7043 109.3375 0.0000 34551.7711 -155148.2756 299.6509 -189700.0467 -155060.9439 298.8212 68.7777 103.5180 561886.4402 0.1888 0.2136 LDB: ============= START OF LOAD BALANCING ============== 485.579 LDB: ============== END OF LOAD BALANCING =============== 485.579 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 485.581 LDB: ============= START OF LOAD BALANCING ============== 485.842 LDB: Largest compute 5788 load 0.017987 is 15.0% of average load 0.120055 LDB: Average compute 0.001343 is 1.1% of average load 0.120055 LDB: TIME 485.846 LOAD: AVG 0.120055 MAX 0.173034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.281 MB LDB: TIME 485.846 LOAD: AVG 0.120055 MAX 0.173034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.281 MB LDB: TIME 485.847 LOAD: AVG 0.120055 MAX 0.173034 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.281 MB LDB: ============== END OF LOAD BALANCING =============== 485.848 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 485.853 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 185000 11.0902 -47.8206 -145.137 -198.335 -361.475 154.462 -180.51 90.0387 -112.333 GPRESSURE: 185000 49.3226 -2.51325 -201.499 -230.018 -307.072 147.445 -160.998 126.338 -99.8958 PRESSAVG: 185000 1.70442 -26.3271 31.2851 5.18434 -23.0474 10.9066 -1.10187 23.3553 23.152 GPRESSAVG: 185000 1.69963 -26.3757 30.7235 5.84983 -23.037 10.9159 -0.8755 22.9327 23.1579 TIMING: 185000 CPU: 483.017, 0.00262328/step Wall: 483.017, 0.00262328/step, 0.229537 hours remaining, 202.765625 MB of memory in use. ENERGY: 185000 583.2537 1746.8049 1779.2538 95.7339 -211754.0004 17842.2469 115.5778 0.0000 34565.1358 -155025.9936 299.7668 -189591.1294 -154929.7434 300.2310 -154.2392 -119.2150 564693.1295 0.6030 0.6068 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186000 -250.077 32.0743 99.2121 55.5766 -247.808 13.7512 60.7419 -19.2358 -238.878 GPRESSURE: 186000 -199.185 -27.0763 56.5435 6.11621 -200.916 -40.6008 79.8553 25.6786 -245.934 PRESSAVG: 186000 0.10756 24.4296 9.17885 28.706 -19.2074 -4.31696 -1.9056 13.6003 17.7049 GPRESSAVG: 186000 0.303044 24.4902 9.37559 28.2282 -19.4362 -4.63187 -1.40811 14.0882 17.6084 TIMING: 186000 CPU: 485.616, 0.00259887/step Wall: 485.616, 0.00259887/step, 0.22668 hours remaining, 202.765625 MB of memory in use. ENERGY: 186000 578.8547 1749.3077 1785.0615 99.8980 -211399.0116 17782.6325 115.1692 0.0000 34434.6853 -154853.4027 298.6354 -189288.0880 -154755.6712 299.6239 -245.5877 -215.3452 564648.3532 -0.4650 -0.5083 PRESSURE: 187000 -151.071 22.0113 7.75152 17.6133 39.1433 -120.123 55.5353 -24.3758 -107.666 GPRESSURE: 187000 -124.018 6.90055 0.851087 81.1005 74.8558 -131.413 30.6806 -13.4205 -72.9781 PRESSAVG: 187000 22.243 11.3736 2.87569 -9.07775 -35.4115 -3.78459 14.6549 1.8593 16.5224 GPRESSAVG: 187000 22.3095 11.4155 2.62664 -9.32123 -35.3429 -3.69619 14.5717 2.34182 16.3232 TIMING: 187000 CPU: 488.21, 0.0025946/step Wall: 488.21, 0.0025946/step, 0.225586 hours remaining, 202.765625 MB of memory in use. ENERGY: 187000 605.1649 1717.1940 1783.8658 82.3114 -211988.4094 18034.5370 100.4176 0.0000 34614.5534 -155050.3653 300.1954 -189664.9188 -154956.6226 300.0470 -73.1979 -40.7136 562275.2417 1.1180 1.0966 PRESSURE: 188000 -89.6712 6.50162 -85.9342 77.3565 -161.03 61.9572 50.3046 48.3659 -137.334 GPRESSURE: 188000 -55.1316 26.945 -84.324 95.6892 -83.361 79.2459 29.2157 70.9597 -133.054 PRESSAVG: 188000 -30.2885 -8.03684 -30.1371 3.32684 5.06065 -35.1806 -38.025 -18.8751 15.1002 GPRESSAVG: 188000 -30.4433 -8.37144 -29.6876 3.5011 5.07259 -35.1669 -38.4178 -19.5635 15.2305 TIMING: 188000 CPU: 490.792, 0.00258201/step Wall: 490.792, 0.00258201/step, 0.223774 hours remaining, 202.765625 MB of memory in use. ENERGY: 188000 578.6855 1730.8677 1763.9903 107.6950 -211738.7990 17856.1284 109.9697 0.0000 34694.4184 -154897.0441 300.8880 -189591.4625 -154796.0096 300.0675 -129.3451 -90.5155 561417.3155 -3.3759 -3.3801 LDB: ============= START OF LOAD BALANCING ============== 495.974 LDB: ============== END OF LOAD BALANCING =============== 495.974 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 495.975 LDB: ============= START OF LOAD BALANCING ============== 496.236 LDB: Largest compute 5788 load 0.017846 is 14.9% of average load 0.120044 LDB: Average compute 0.001341 is 1.1% of average load 0.120044 LDB: TIME 496.24 LOAD: AVG 0.120044 MAX 0.172286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.82 MB LDB: TIME 496.24 LOAD: AVG 0.120044 MAX 0.172286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: TIME 496.24 LOAD: AVG 0.120044 MAX 0.172286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.023 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 496.242 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 496.246 PRESSURE: 189000 -223.416 5.91527 -82.312 -7.85183 25.6261 -2.31118 -123.626 -70.0077 -281.321 GPRESSURE: 189000 -134.717 -29.7963 -143.499 -10.9824 4.514 22.7272 -89.803 -94.2396 -266.987 PRESSAVG: 189000 9.30534 36.365 2.29418 37.3914 -31.4959 -11.3876 5.30756 -5.37608 7.63161 GPRESSAVG: 189000 9.33213 36.1967 2.37758 37.5045 -31.4875 -11.1247 5.90707 -5.21094 7.56187 TIMING: 189000 CPU: 493.4, 0.00260785/step Wall: 493.4, 0.00260785/step, 0.225289 hours remaining, 204.027344 MB of memory in use. ENERGY: 189000 606.2309 1742.2086 1784.0032 104.5841 -211590.9807 18016.0395 99.5140 0.0000 34523.8231 -154714.5773 299.4085 -189238.4004 -154619.3686 300.7090 -159.7037 -132.3966 562656.2603 -4.8530 -4.8645 PRESSURE: 190000 -6.98593 -143.95 -9.89326 -127.166 117.521 48.9515 -84.6495 -8.34799 -187.454 GPRESSURE: 190000 21.705 -168.596 22.0945 -152.591 116.115 133.858 -73.8134 -126.251 -121.56 PRESSAVG: 190000 20.7289 4.0784 9.83727 -24.0919 11.1551 16.5443 -17.9465 27.649 -41.5198 GPRESSAVG: 190000 20.967 3.55573 9.81033 -24.0574 11.0891 16.3706 -18.3032 27.4606 -41.773 TIMING: 190000 CPU: 495.99, 0.00258998/step Wall: 495.99, 0.00258998/step, 0.223026 hours remaining, 204.148438 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: 190000 602.8176 1743.3079 1776.7387 111.3266 -211940.3383 18099.9312 114.7266 0.0000 34633.7566 -154857.7330 300.3619 -189491.4896 -154753.2517 300.1976 -25.6395 5.4200 564086.1595 -3.2119 -3.2390 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 190000 WRITING COORDINATES TO DCD FILE Equilibration.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 -183.821 2.23936 51.9727 -17.4678 -102.204 89.0755 3.98734 56.4257 234.886 GPRESSURE: 191000 -148.519 35.708 70.5053 43.1594 -89.1782 47.6252 -48.3715 62.8466 278.841 PRESSAVG: 191000 -15.4258 7.52404 6.4464 34.5613 23.7945 28.1371 60.0607 0.0457635 -18.9907 GPRESSAVG: 191000 -15.4892 8.05762 6.36805 34.0695 23.9868 28.4 59.9176 0.0992642 -18.886 TIMING: 191000 CPU: 498.872, 0.00288199/step Wall: 498.872, 0.00288199/step, 0.247371 hours remaining, 204.148438 MB of memory in use. ENERGY: 191000 579.0108 1740.3353 1761.9311 96.4780 -211936.9691 18120.2868 119.2253 0.0000 34786.0960 -154733.6058 301.6831 -189519.7018 -154643.4469 300.4955 -17.0462 13.7148 560070.5230 -3.5407 -3.4628 PRESSURE: 192000 43.9157 153.45 41.4269 -14.683 -242.781 -23.6052 -20.5702 14.3685 -365.45 GPRESSURE: 192000 69.8428 161.668 121.132 -21.1008 -174.948 -16.488 -23.0137 -37.7207 -354.022 PRESSAVG: 192000 -22.5092 -15.7955 -5.78857 -18.945 3.23506 -20.7129 15.3565 -25.8315 18.0062 GPRESSAVG: 192000 -22.5655 -15.9626 -5.91936 -18.6303 2.87106 -20.728 15.5439 -26.1697 18.5365 TIMING: 192000 CPU: 501.465, 0.0025923/step Wall: 501.465, 0.0025923/step, 0.221785 hours remaining, 204.148438 MB of memory in use. ENERGY: 192000 589.8748 1787.2683 1742.5783 102.1190 -211659.8275 17883.6677 120.0736 0.0000 34676.0838 -154758.1619 300.7290 -189434.2457 -154660.2097 300.0977 -188.1051 -153.0427 562332.6805 -0.4226 -0.3860 LDB: ============= START OF LOAD BALANCING ============== 506.646 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 506.646 LDB: =============== DONE WITH MIGRATION ================ 506.648 LDB: ============= START OF LOAD BALANCING ============== 506.907 LDB: Largest compute 5788 load 0.018111 is 15.1% of average load 0.120097 LDB: Average compute 0.001339 is 1.1% of average load 0.120097 LDB: TIME 506.911 LOAD: AVG 0.120097 MAX 0.170667 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.516 MB LDB: TIME 506.911 LOAD: AVG 0.120097 MAX 0.170667 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.516 MB LDB: TIME 506.911 LOAD: AVG 0.120097 MAX 0.170667 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.516 MB LDB: ============== END OF LOAD BALANCING =============== 506.913 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 506.918 PRESSURE: 193000 -38.1172 -229.056 -246.807 -359.036 -60.031 -55.6484 -260.765 -47.4892 -17.829 GPRESSURE: 193000 -10.6674 -201.008 -162.555 -357.582 -33.3947 -117.843 -261.653 -64.5258 33.4651 PRESSAVG: 193000 -7.44435 -9.20179 12.5232 -49.5393 2.62062 -9.20582 -33.7623 -0.0505921 11.503 GPRESSAVG: 193000 -7.34623 -8.44831 12.8602 -49.2062 2.57491 -9.11745 -33.8638 0.200946 11.2346 TIMING: 193000 CPU: 504.07, 0.00260529/step Wall: 504.07, 0.00260529/step, 0.222173 hours remaining, 203.738281 MB of memory in use. ENERGY: 193000 567.7762 1761.3612 1738.4984 100.3865 -212468.9382 18362.9916 102.1910 0.0000 34889.8657 -154945.8676 302.5830 -189835.7333 -154848.7724 300.1060 -38.6591 -3.5324 563961.4061 2.2264 2.1544 PRESSURE: 194000 92.6637 -180.818 176.053 -190.392 -176.455 53.7768 295.397 58.3715 136.435 GPRESSURE: 194000 74.5243 -209.619 247.155 -197.969 -71.3158 149.759 321.706 -117.678 155.283 PRESSAVG: 194000 -39.3991 -25.3087 3.9237 -12.2007 9.17576 3.2375 10.8125 8.66111 31.2241 GPRESSAVG: 194000 -39.239 -25.9386 3.87087 -12.3885 9.12832 2.94116 10.9162 8.86619 31.2532 TIMING: 194000 CPU: 506.665, 0.00259542/step Wall: 506.665, 0.00259542/step, 0.22061 hours remaining, 203.976562 MB of memory in use. ENERGY: 194000 604.5099 1758.5371 1754.4300 100.3052 -212083.0842 18256.3931 119.2242 0.0000 34674.1558 -154815.5289 300.7123 -189489.6847 -154729.8621 300.1443 17.5479 52.8305 561506.8534 0.3336 0.3808 PRESSURE: 195000 -225.848 229.859 114.529 100.791 17.4986 91.9873 55.6721 30.4162 -67.0386 GPRESSURE: 195000 -198.945 203.048 31.8845 122.091 95.5373 153.406 82.8557 -24.2946 -70.1988 PRESSAVG: 195000 -17.9473 -11.4093 15.2856 -16.6401 -1.03362 2.2072 16.7587 14.9163 45.0403 GPRESSAVG: 195000 -17.9556 -11.3215 14.9742 -16.8016 -0.699562 2.3509 16.3919 15.2443 44.4997 TIMING: 195000 CPU: 509.255, 0.00258929/step Wall: 509.255, 0.00258929/step, 0.21937 hours remaining, 203.976562 MB of memory in use. ENERGY: 195000 595.5583 1692.4824 1782.9657 92.3124 -212192.8352 18153.5690 106.2782 0.0000 34401.5549 -155368.1144 298.3481 -189769.6692 -155271.8522 299.9280 -91.7961 -57.8689 562339.7686 8.6865 8.6148 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 195000 WRITING COORDINATES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 195000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 196000 -32.3583 127.215 296.467 153.084 114.013 28.8076 400.123 37.4286 -89.799 GPRESSURE: 196000 4.15444 148.975 301.74 118.978 124.039 -18.3386 362.675 51.5292 -23.052 PRESSAVG: 196000 -28.7087 35.5827 -24.249 -2.5407 29.9324 1.23396 18.9734 0.96101 -23.0716 GPRESSAVG: 196000 -28.6524 36.0242 -24.0207 -3.09471 29.6621 1.5719 19.0119 0.237671 -22.9398 TIMING: 196000 CPU: 511.925, 0.00267048/step Wall: 511.925, 0.00267048/step, 0.225508 hours remaining, 203.976562 MB of memory in use. ENERGY: 196000 589.2584 1764.1309 1772.6570 108.0688 -212921.5336 18460.2646 109.0109 0.0000 34623.1508 -155494.9924 300.2699 -190118.1431 -155399.6108 298.6610 -2.7149 35.0472 562060.8997 -7.2826 -7.3100 LDB: ============= START OF LOAD BALANCING ============== 517.107 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 517.107 LDB: =============== DONE WITH MIGRATION ================ 517.109 LDB: ============= START OF LOAD BALANCING ============== 517.368 LDB: Largest compute 5841 load 0.017454 is 14.5% of average load 0.120079 LDB: Average compute 0.001340 is 1.1% of average load 0.120079 LDB: TIME 517.372 LOAD: AVG 0.120079 MAX 0.171649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.77 MB LDB: TIME 517.372 LOAD: AVG 0.120079 MAX 0.171649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.973 MB LDB: TIME 517.372 LOAD: AVG 0.120079 MAX 0.171649 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.973 MB LDB: ============== END OF LOAD BALANCING =============== 517.374 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 517.379 PRESSURE: 197000 93.2585 -35.5111 -41.8013 -8.20573 172.419 -17.0388 -35.1457 -55.2246 66.9798 GPRESSURE: 197000 142.142 -15.739 -49.4985 -68.8591 218.44 9.26974 -20.6889 -89.1667 59.4808 PRESSAVG: 197000 -32.2027 36.4905 24.2749 5.09623 2.86618 27.7867 -29.5014 27.6981 35.5923 GPRESSAVG: 197000 -32.3557 36.2586 24.3949 5.28771 2.73319 27.601 -30.0738 27.887 35.7347 TIMING: 197000 CPU: 514.528, 0.00260333/step Wall: 514.528, 0.00260333/step, 0.219114 hours remaining, 204.535156 MB of memory in use. ENERGY: 197000 572.7940 1693.4793 1775.5261 100.1789 -212398.7052 18319.3981 109.8726 0.0000 34530.4120 -155297.0441 299.4656 -189827.4561 -155207.8868 299.0045 110.8856 140.0211 563304.7616 2.0853 2.0374 PRESSURE: 198000 -147.545 240.04 50.6378 246.607 -276.594 34.4327 -30.3865 8.46182 -77.7293 GPRESSURE: 198000 -164.784 268.757 67.2464 159.949 -200.996 7.39504 -12.8327 -8.01172 -34.7685 PRESSAVG: 198000 15.6549 10.3867 0.591849 -11.6734 -0.862968 14.1356 -3.34468 -19.9453 0.56938 GPRESSAVG: 198000 15.7479 10.7685 0.352951 -11.9246 -0.835264 13.8386 -2.66714 -19.6312 0.315443 TIMING: 198000 CPU: 517.12, 0.00259145/step Wall: 517.12, 0.00259145/step, 0.217394 hours remaining, 204.601562 MB of memory in use. ENERGY: 198000 605.9640 1712.7553 1774.5282 101.8999 -212145.6798 18284.2044 113.0417 0.0000 34210.6589 -155342.6274 296.6926 -189553.2863 -155255.8822 298.8530 -167.2895 -133.5163 562363.4004 5.1205 5.0760 PRESSURE: 199000 59.7446 -123.196 147.272 -158.128 -289.562 -87.5306 101.326 -91.3197 3.4575 GPRESSURE: 199000 97.8047 -128.105 91.9862 -140.857 -246.831 -89.5056 20.767 -120.602 23.1101 PRESSAVG: 199000 -6.46276 11.7193 12.6391 -42.7209 -24.2632 -38.6263 20.7662 -22.4774 25.0591 GPRESSAVG: 199000 -6.61271 11.2524 12.6956 -42.3279 -24.1913 -38.1029 20.5105 -22.8242 25.162 TIMING: 199000 CPU: 519.716, 0.00259596/step Wall: 519.716, 0.00259596/step, 0.217051 hours remaining, 204.601562 MB of memory in use. ENERGY: 199000 574.9654 1693.7242 1771.6478 107.9099 -212396.4296 18138.9698 100.8547 0.0000 34459.5014 -155548.8563 298.8507 -190008.3577 -155454.8929 298.3976 -75.4533 -41.9721 562028.0013 -1.8889 -1.8807 WRITING COORDINATES TO DCD FILE Equilibration.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 -264.647 -100.325 36.6908 -146.456 -37.8079 9.78721 12.3526 -24.3119 -61.0824 GPRESSURE: 200000 -211.803 -90.8663 139.958 -180.555 -0.737443 -28.9303 -69.6735 135.868 -41.6099 PRESSAVG: 200000 -6.0235 16.763 -5.94907 45.866 -28.9611 9.15506 -22.4443 11.8724 39.6678 GPRESSAVG: 200000 -5.80734 17.0367 -6.08588 45.9716 -28.9143 8.59618 -22.5507 12.0376 39.6576 TIMING: 200000 CPU: 522.331, 0.00261476/step Wall: 522.331, 0.00261476/step, 0.217897 hours remaining, 204.601562 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: 200000 581.4745 1749.4368 1779.6575 95.2651 -212564.6593 18289.8782 103.2661 0.0000 34556.4142 -155409.2668 299.6911 -189965.6811 -155320.5154 299.1602 -121.1792 -84.7167 561681.4816 1.5611 1.6453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 LDB: ============= START OF LOAD BALANCING ============== 527.514 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 527.515 LDB: =============== DONE WITH MIGRATION ================ 527.516 LDB: ============= START OF LOAD BALANCING ============== 527.776 LDB: Largest compute 5841 load 0.017455 is 14.5% of average load 0.120085 LDB: Average compute 0.001344 is 1.1% of average load 0.120085 LDB: TIME 527.78 LOAD: AVG 0.120085 MAX 0.173709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.316 MB LDB: TIME 527.78 LOAD: AVG 0.120085 MAX 0.173709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.391 MB LDB: TIME 527.78 LOAD: AVG 0.120085 MAX 0.173709 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.391 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 527.782 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 527.786 PRESSURE: 201000 192.187 66.8206 -68.9486 161.556 124.897 -140.237 -153.239 -94.4863 187.445 GPRESSURE: 201000 260.445 131.004 -25.2101 139.678 137.465 -154.908 -141.923 -94.6607 220.175 PRESSAVG: 201000 16.2983 6.67015 10.6324 2.85115 5.78245 -19.8548 -0.777099 -2.93316 -9.60531 GPRESSAVG: 201000 16.2945 6.80144 10.3606 2.59977 5.83365 -19.7384 -0.621789 -3.08082 -9.81339 TIMING: 201000 CPU: 524.938, 0.00260772/step Wall: 524.938, 0.00260772/step, 0.216586 hours remaining, 204.210938 MB of memory in use. ENERGY: 201000 560.8536 1716.7280 1744.2723 94.3504 -212706.8220 18570.0444 113.5722 0.0000 34679.9167 -155227.0845 300.7622 -189907.0011 -155136.6941 299.8153 168.1762 206.0286 561744.1972 4.1585 4.1049 PRESSURE: 202000 220.234 44.5946 -110.742 -37.0237 -144.111 165.762 31.3227 94.1628 -31.9925 GPRESSURE: 202000 269.41 44.6212 -24.2695 -67.3752 -83.6227 238.897 -10.0155 -14.7292 -31.7101 PRESSAVG: 202000 -9.20952 11.1285 -11.4591 17.8683 15.4932 20.5043 6.34187 10.7926 4.17197 GPRESSAVG: 202000 -9.27172 10.98 -11.1876 17.7799 15.6795 20.9902 6.21883 10.7499 4.28358 TIMING: 202000 CPU: 527.525, 0.00258687/step Wall: 527.525, 0.00258687/step, 0.214135 hours remaining, 204.210938 MB of memory in use. ENERGY: 202000 569.1400 1766.5549 1763.3286 86.3379 -212441.1855 18419.1473 103.2707 0.0000 34538.2628 -155195.1433 299.5337 -189733.4060 -155101.8507 299.5057 14.7103 51.3590 562926.4856 3.4852 3.5638 PRESSURE: 203000 -203.333 -213.914 52.5002 -176.369 34.1146 54.5026 51.9887 116.777 -91.0098 GPRESSURE: 203000 -185.739 -247.502 11.2439 -172.537 74.0744 92.4553 63.3987 162.331 -39.6116 PRESSAVG: 203000 -44.5284 26.8433 -0.770992 -8.70021 33.2811 -21.8232 -46.4319 9.29563 6.06716 GPRESSAVG: 203000 -44.6232 26.8456 -0.767533 -8.46641 33.2582 -22.5612 -45.9374 9.68343 6.05617 TIMING: 203000 CPU: 530.119, 0.00259403/step Wall: 530.119, 0.00259403/step, 0.214007 hours remaining, 204.210938 MB of memory in use. ENERGY: 203000 610.5546 1694.9788 1770.2551 92.9173 -212345.8386 18293.5721 112.5407 0.0000 34441.9144 -155329.1055 298.6981 -189771.0199 -155235.2404 299.3028 -86.7426 -50.4254 562318.5223 -1.7267 -1.7696 PRESSURE: 204000 -61.0607 42.4549 -19.1626 1.26732 141.137 37.9492 4.57763 31.3783 163.729 GPRESSURE: 204000 10.891 54.3613 -12.5031 17.3398 166.351 -5.04402 63.4111 19.2071 167.172 PRESSAVG: 204000 -22.7838 -4.12643 -5.76363 -25.9952 43.188 25.3646 -31.9546 -8.50346 2.27853 GPRESSAVG: 204000 -22.4792 -3.7328 -5.9156 -26.3622 42.9923 25.8883 -32.062 -8.65079 2.14967 TIMING: 204000 CPU: 532.714, 0.00259438/step Wall: 532.714, 0.00259438/step, 0.213316 hours remaining, 204.210938 MB of memory in use. ENERGY: 204000 540.9110 1706.2824 1767.9227 100.7324 -212356.1471 18185.6347 106.9403 0.0000 34377.3968 -155570.3266 298.1386 -189947.7235 -155472.9282 298.2531 81.2684 114.8047 559938.2569 7.5609 7.5543 LDB: ============= START OF LOAD BALANCING ============== 537.894 LDB: ============== END OF LOAD BALANCING =============== 537.894 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 537.895 LDB: ============= START OF LOAD BALANCING ============== 538.156 LDB: Largest compute 5788 load 0.018000 is 15.0% of average load 0.120097 LDB: Average compute 0.001343 is 1.1% of average load 0.120097 LDB: TIME 538.159 LOAD: AVG 0.120097 MAX 0.172401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.141 MB LDB: TIME 538.16 LOAD: AVG 0.120097 MAX 0.172401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.348 MB LDB: TIME 538.16 LOAD: AVG 0.120097 MAX 0.172401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.348 MB LDB: ============== END OF LOAD BALANCING =============== 538.162 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 538.166 PRESSURE: 205000 89.8404 188.722 110.114 96.4159 -61.2795 -114.015 157.204 -15.9402 -51.6564 GPRESSURE: 205000 189.452 181.661 84.573 56.2583 -53.006 -89.9733 108.502 40.8069 -72.4144 PRESSAVG: 205000 -13.0615 0.670315 -7.29047 -22.9828 29.0958 -27.2214 -6.75825 -6.66611 -12.7727 GPRESSAVG: 205000 -13.2547 0.871812 -6.99351 -23.0715 29.1503 -27.1051 -6.93235 -6.35385 -12.8261 TIMING: 205000 CPU: 535.32, 0.00260599/step Wall: 535.32, 0.00260599/step, 0.213546 hours remaining, 204.179688 MB of memory in use. ENERGY: 205000 609.8316 1753.6285 1772.3189 90.4982 -212794.7849 18550.6526 108.0964 0.0000 34230.8781 -155678.8805 296.8679 -189909.7587 -155588.7268 297.8879 -7.6985 21.3437 560597.1527 1.0872 1.0232 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 205000 WRITING COORDINATES TO DCD FILE Equilibration.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 126.746 50.0503 142.633 -36.6345 151.888 -36.6203 143.907 -80.3679 18.4599 GPRESSURE: 206000 165.953 86.3844 191.449 -107.137 188.001 -31.8839 136.402 -46.4338 38.3864 PRESSAVG: 206000 -30.6962 40.5339 46.8734 26.0286 41.7742 -11.6895 28.2194 1.02746 -10.658 GPRESSAVG: 206000 -30.963 40.2899 46.5554 26.2322 41.7871 -11.6762 28.2072 0.679753 -10.6215 TIMING: 206000 CPU: 538.005, 0.00268579/step Wall: 538.005, 0.00268579/step, 0.219339 hours remaining, 204.382812 MB of memory in use. ENERGY: 206000 581.5365 1684.2037 1772.1416 101.6326 -212906.5600 18615.3679 111.4053 0.0000 34562.4227 -155477.8497 299.7433 -190040.2724 -155383.4103 298.7051 99.0312 130.7799 561400.3990 0.1400 0.0675 PRESSURE: 207000 55.0769 102.049 -125.782 200.28 88.9763 -71.8157 -12.8915 1.52669 73.1374 GPRESSURE: 207000 110.724 181.125 -170.102 160.962 98.1314 -111.582 18.9216 38.7683 98.0248 PRESSAVG: 207000 -32.8086 37.5739 10.3869 50.4305 18.2315 -14.1032 3.84968 -26.439 30.5056 GPRESSAVG: 207000 -32.5603 37.9045 10.1965 50.3728 18.3383 -14.2993 4.27769 -26.2473 30.1519 TIMING: 207000 CPU: 540.596, 0.00259104/step Wall: 540.596, 0.00259104/step, 0.210882 hours remaining, 204.382812 MB of memory in use. ENERGY: 207000 595.5729 1812.2567 1766.2801 89.9762 -212715.0834 18299.3756 106.1547 0.0000 34206.2606 -155839.2066 296.6544 -190045.4672 -155742.6669 298.2842 72.3969 102.2933 560779.8734 5.3095 5.3100 PRESSURE: 208000 -64.5308 27.349 -62.5851 -11.724 -411.221 -52.2295 31.6723 48.3068 -94.1459 GPRESSURE: 208000 -82.0103 31.0904 0.968094 17.405 -309.516 -102.158 46.9821 144.151 -79.7689 PRESSAVG: 208000 1.78738 -14.3717 -2.78986 -31.8179 -10.6183 -21.4676 9.02782 -20.1672 24.3118 GPRESSAVG: 208000 1.82854 -14.4128 -2.53378 -31.4379 -10.716 -21.5946 8.38376 -19.7603 24.364 TIMING: 208000 CPU: 543.188, 0.00259134/step Wall: 543.188, 0.00259134/step, 0.210187 hours remaining, 204.382812 MB of memory in use. ENERGY: 208000 621.3104 1722.4283 1757.3436 105.3558 -212615.1785 18274.6171 114.9961 0.0000 34515.5726 -155503.5547 299.3369 -190019.1273 -155403.7045 297.9723 -189.9660 -157.0985 561561.8946 5.1603 5.1589 LDB: ============= START OF LOAD BALANCING ============== 548.37 LDB: ============== END OF LOAD BALANCING =============== 548.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 548.372 LDB: ============= START OF LOAD BALANCING ============== 548.631 LDB: Largest compute 5842 load 0.017303 is 14.4% of average load 0.120076 LDB: Average compute 0.001338 is 1.1% of average load 0.120076 LDB: TIME 548.635 LOAD: AVG 0.120076 MAX 0.173196 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.117 MB LDB: TIME 548.635 LOAD: AVG 0.120076 MAX 0.173196 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.164 MB LDB: TIME 548.636 LOAD: AVG 0.120076 MAX 0.173196 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.164 MB LDB: ============== END OF LOAD BALANCING =============== 548.637 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 548.642 PRESSURE: 209000 -59.2679 -100.095 50.3521 -39.3328 94.8517 153.39 35.1682 220.245 151.485 GPRESSURE: 209000 -46.9127 -79.5493 36.4102 -124.467 159.437 132.878 70.2645 219.225 175.775 PRESSAVG: 209000 9.05403 12.9925 50.0083 14.1075 -40.2148 -29.9795 54.2169 -7.77491 25.1136 GPRESSAVG: 209000 9.45293 12.6898 49.9283 13.8433 -40.3879 -29.6786 54.404 -7.93342 24.9466 TIMING: 209000 CPU: 545.797, 0.00260961/step Wall: 545.797, 0.00260961/step, 0.210943 hours remaining, 203.371094 MB of memory in use. ENERGY: 209000 607.6427 1708.7413 1751.3593 109.7015 -212953.8047 18434.7378 99.4027 0.0000 34634.4386 -155607.7808 300.3678 -190242.2193 -155516.5703 298.1014 62.3563 96.1000 560983.7748 -2.0157 -1.9961 PRESSURE: 210000 -347.014 -22.8344 -164.113 19.7509 -56.8595 44.1448 -88.6415 -21.9693 -57.6543 GPRESSURE: 210000 -319.349 -21.8279 -206.49 124.064 -33.2469 5.1232 -45.7487 -17.2283 0.245479 PRESSAVG: 210000 -37.2335 14.4687 -0.896938 61.4457 31.7701 6.02182 3.13206 -8.47355 5.52858 GPRESSAVG: 210000 -37.5358 14.6206 -1.05084 61.6151 31.59 6.39363 3.012 -8.80212 5.73393 TIMING: 210000 CPU: 548.387, 0.00258977/step Wall: 548.387, 0.00258977/step, 0.20862 hours remaining, 203.371094 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: 210000 614.3518 1780.6441 1754.6610 102.2916 -212464.2830 18113.1056 116.4503 0.0000 34764.1171 -155218.6616 301.4925 -189982.7787 -155121.6700 298.7799 -153.8427 -117.4501 560915.8214 0.0217 -0.0706 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 210000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 210000 WRITING COORDINATES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 210000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 211000 -201.067 -83.587 -16.0053 -69.9519 285.95 61.7064 -57.4073 42.7201 157.512 GPRESSURE: 211000 -162.163 -75.5057 58.1985 -110.098 285.489 140.379 -164.003 76.5979 224.429 PRESSAVG: 211000 -4.26933 38.9153 -16.6355 19.0339 44.1059 37.2896 -7.84631 24.4512 -16.0057 GPRESSAVG: 211000 -4.51524 38.6325 -16.1557 18.7887 44.2413 37.0018 -7.77951 24.5473 -15.6644 TIMING: 211000 CPU: 551.061, 0.00267417/step Wall: 551.061, 0.00267417/step, 0.214677 hours remaining, 203.496094 MB of memory in use. ENERGY: 211000 621.6606 1734.6297 1782.8690 87.9016 -212618.0915 18457.8819 114.6807 0.0000 34544.0940 -155274.3739 299.5843 -189818.4679 -155181.1608 299.2644 80.7983 115.9185 560546.7699 7.9436 8.0206 PRESSURE: 212000 -260.552 -0.156812 25.8038 -36.4884 -5.75285 109.916 26.5457 103.019 -255.981 GPRESSURE: 212000 -259.923 20.1171 88.9235 -79.316 49.1963 108.969 -6.93223 47.2203 -213.128 PRESSAVG: 212000 -0.68011 -12.4907 -13.4376 -28.5956 16.3671 -21.6358 -9.14356 -36.0411 -26.9631 GPRESSAVG: 212000 -0.412809 -12.081 -14.1161 -28.5865 16.1298 -21.973 -9.45831 -36.0265 -26.9334 TIMING: 212000 CPU: 553.653, 0.00259149/step Wall: 553.653, 0.00259149/step, 0.207319 hours remaining, 203.496094 MB of memory in use. ENERGY: 212000 609.1389 1781.3381 1765.6074 98.8704 -211844.6569 17820.3603 112.1318 0.0000 34619.2129 -155037.9972 300.2358 -189657.2100 -154941.1155 299.8494 -174.0954 -141.2848 562795.9360 -3.7587 -3.7388 LDB: ============= START OF LOAD BALANCING ============== 558.832 LDB: ============== END OF LOAD BALANCING =============== 558.832 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 558.834 LDB: ============= START OF LOAD BALANCING ============== 559.093 LDB: Largest compute 5841 load 0.017878 is 14.9% of average load 0.120173 LDB: Average compute 0.001339 is 1.1% of average load 0.120173 LDB: TIME 559.097 LOAD: AVG 0.120173 MAX 0.171333 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.141 MB LDB: TIME 559.098 LOAD: AVG 0.120173 MAX 0.171333 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.367 MB LDB: TIME 559.098 LOAD: AVG 0.120173 MAX 0.171333 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 559.1 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 559.104 PRESSURE: 213000 -329.127 99.5823 41.8668 -105.231 -302.239 82.8892 14.8877 103.836 43.296 GPRESSURE: 213000 -259.627 85.8956 41.4027 -93.4397 -317.276 48.5663 -60.5402 123.841 80.5672 PRESSAVG: 213000 25.3996 39.9989 -7.56183 -1.50673 -6.49755 -13.225 -17.6027 -10.6362 -14.9894 GPRESSAVG: 213000 25.2136 40.0223 -6.93361 -1.42158 -6.35918 -13.378 -17.1564 -10.7692 -14.9671 TIMING: 213000 CPU: 556.259, 0.00260574/step Wall: 556.259, 0.00260574/step, 0.207735 hours remaining, 203.773438 MB of memory in use. ENERGY: 213000 605.0287 1754.4764 1763.6963 106.3503 -212076.6497 18113.7604 119.4926 0.0000 34426.0770 -155187.7680 298.5608 -189613.8450 -155083.0667 299.5380 -196.0232 -165.4452 561739.0072 1.3042 1.2958 PRESSURE: 214000 -23.4624 -131.261 -118.472 -67.056 -193.779 -33.8497 -233.737 54.0904 -63.1403 GPRESSURE: 214000 9.43584 -31.331 -210.886 -100.191 -189.534 8.25924 -172.085 73.0796 -5.92523 PRESSAVG: 214000 12.7031 -0.129706 2.76559 13.1547 -7.03098 -0.180614 -31.1547 15.3707 10.542 GPRESSAVG: 214000 12.9685 0.0574347 2.56714 13.0217 -7.37911 -0.172603 -31.3892 15.35 10.6214 TIMING: 214000 CPU: 558.849, 0.00259023/step Wall: 558.849, 0.00259023/step, 0.205779 hours remaining, 203.976562 MB of memory in use. ENERGY: 214000 589.0914 1798.0837 1757.1633 97.2607 -212249.5687 18167.9615 126.6278 0.0000 34514.1145 -155199.2657 299.3243 -189713.3803 -155099.4926 299.4210 -93.4607 -62.0078 561423.3320 5.4047 5.4036 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 215000 WRITING COORDINATES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 215000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 215000 -111.339 -175.253 100.28 -245.642 54.9716 223.288 -1.56556 247.286 18.3856 GPRESSURE: 215000 -101.405 -101.81 88.6475 -292.646 89.0202 173.098 33.0638 263.499 70.0433 PRESSAVG: 215000 17.7821 -4.16469 -4.60348 -1.01857 -9.66388 16.8583 -22.1812 31.0376 8.66666 GPRESSAVG: 215000 17.4999 -4.00116 -4.31258 -0.876756 -9.34474 17.0389 -22.6072 31.218 8.60927 TIMING: 215000 CPU: 561.46, 0.00261139/step Wall: 561.46, 0.00261139/step, 0.206735 hours remaining, 203.976562 MB of memory in use. ENERGY: 215000 582.1254 1762.3430 1738.3612 108.0573 -212527.8225 18531.3124 103.7749 0.0000 34451.8540 -155249.9944 298.7843 -189701.8484 -155155.7942 299.4995 -12.6606 19.2194 563214.8453 5.5950 5.5881 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 PRESSURE: 216000 -289.649 37.3963 125.906 -8.75777 -103.704 52.948 120.325 65.4088 -320.656 GPRESSURE: 216000 -237.383 40.472 164.099 48.2535 -81.9163 42.09 51.0114 24.9551 -302.241 PRESSAVG: 216000 23.7277 -12.8165 16.6766 -21.0277 26.68 -1.28796 16.8109 -24.0601 -15.3373 GPRESSAVG: 216000 23.6817 -13.2667 16.1173 -21.3356 26.7963 -1.1102 16.8645 -24.2965 -15.2604 TIMING: 216000 CPU: 564.058, 0.00259739/step Wall: 564.058, 0.00259739/step, 0.204905 hours remaining, 204.046875 MB of memory in use. ENERGY: 216000 584.4860 1763.5122 1767.2024 115.4332 -211968.5968 17839.7196 112.9600 0.0000 34531.6869 -155253.5964 299.4767 -189785.2832 -155152.8869 299.4906 -238.0034 -207.1800 562448.4450 11.6901 11.7392 LDB: ============= START OF LOAD BALANCING ============== 569.241 LDB: ============== END OF LOAD BALANCING =============== 569.241 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 569.243 LDB: ============= START OF LOAD BALANCING ============== 569.502 LDB: Largest compute 5841 load 0.018088 is 15.1% of average load 0.120143 LDB: Average compute 0.001340 is 1.1% of average load 0.120143 LDB: TIME 569.506 LOAD: AVG 0.120143 MAX 0.172105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.441 MB LDB: TIME 569.506 LOAD: AVG 0.120143 MAX 0.172105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.578 MB LDB: TIME 569.506 LOAD: AVG 0.120143 MAX 0.172105 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 569.508 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 569.513 PRESSURE: 217000 15.4996 251.311 35.0143 117.384 -86.8447 -72.2941 40.2959 -75.8115 157.604 GPRESSURE: 217000 62.7275 314.192 85.9035 62.4311 -45.3501 -27.3351 51.6456 -62.5741 172.483 PRESSAVG: 217000 -10.8033 22.8905 -18.7423 14.6915 -10.343 -14.5389 -22.2971 -9.07166 10.6791 GPRESSAVG: 217000 -10.6499 23.1222 -18.6363 15.4899 -10.5306 -14.1293 -22.5777 -9.32682 10.7814 TIMING: 217000 CPU: 566.666, 0.0026081/step Wall: 566.666, 0.0026081/step, 0.205025 hours remaining, 203.339844 MB of memory in use. ENERGY: 217000 593.3891 1796.6125 1755.7176 111.5285 -212248.2846 18324.8042 110.4434 0.0000 34378.0022 -155177.7871 298.1439 -189555.7893 -155090.0037 299.6773 28.7531 63.2867 563475.0626 -3.4891 -3.4664 PRESSURE: 218000 -14.7939 114.156 12.8514 122.328 96.3531 172.824 -34.6388 139.733 -11.2196 GPRESSURE: 218000 -4.82658 110.203 73.2989 94.6442 101.331 138.096 -61.2014 96.5317 70.7723 PRESSAVG: 218000 15.6913 -1.56628 -40.4328 -10.9945 -28.5906 -16.9469 -13.2579 -11.1953 28.4677 GPRESSAVG: 218000 15.579 -2.28274 -40.2723 -11.1776 -28.4051 -17.3874 -13.2311 -11.1433 28.4313 TIMING: 218000 CPU: 569.259, 0.00259346/step Wall: 569.259, 0.00259346/step, 0.203154 hours remaining, 203.339844 MB of memory in use. ENERGY: 218000 599.1339 1750.9364 1785.9015 105.7771 -212188.7905 18381.0696 107.2996 0.0000 34498.5345 -154960.1379 299.1892 -189458.6725 -154861.2334 300.2305 23.4465 55.7588 562429.3772 5.1894 5.2017 PRESSURE: 219000 158.068 68.7029 -24.4111 121.841 -154.419 36.0755 8.93729 71.2058 163.383 GPRESSURE: 219000 178.934 2.87601 -8.71506 96.5506 -112.554 -54.4825 29.8126 99.8185 202.731 PRESSAVG: 219000 13.4304 12.0077 4.91053 -22.6085 17.4647 12.5063 15.4282 12.1959 -17.966 GPRESSAVG: 219000 13.4219 12.4159 4.7087 -22.3544 17.5597 12.1464 15.7404 12.5868 -18.2125 TIMING: 219000 CPU: 571.855, 0.00259615/step Wall: 571.855, 0.00259615/step, 0.202644 hours remaining, 203.339844 MB of memory in use. ENERGY: 219000 579.2693 1767.7327 1779.1145 96.4680 -212424.4729 18221.8249 101.1672 0.0000 34460.5843 -155418.3119 298.8601 -189878.8963 -155329.1004 299.4573 55.6771 89.7033 559617.4554 4.3097 4.2563 PRESSURE: 220000 -96.5026 -73.8397 203.204 16.0884 -26.9566 55.6246 279.718 -39.9636 -80.9082 GPRESSURE: 220000 -50.3426 -105.672 197.219 53.2336 -3.98895 141.435 258.219 -105.733 -61.5381 PRESSAVG: 220000 -6.63167 -12.3137 2.58113 -8.41683 17.511 6.50927 9.60504 -3.88511 -5.59871 GPRESSAVG: 220000 -6.54514 -12.0526 2.67128 -8.57595 17.0274 6.32783 9.82639 -3.80574 -5.43371 TIMING: 220000 CPU: 574.445, 0.0025893/step Wall: 574.445, 0.0025893/step, 0.20139 hours remaining, 203.339844 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: 220000 608.7782 1774.3338 1780.0662 88.9195 -212552.6339 18273.4765 110.2428 0.0000 34430.8871 -155485.9296 298.6025 -189916.8167 -155393.8301 298.8354 -68.1225 -38.6232 561057.1126 1.7602 1.6828 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 220000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 220000 WRITING COORDINATES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 220000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 579.717 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 579.717 LDB: =============== DONE WITH MIGRATION ================ 579.719 LDB: ============= START OF LOAD BALANCING ============== 579.98 LDB: Largest compute 5841 load 0.017645 is 14.7% of average load 0.120160 LDB: Average compute 0.001340 is 1.1% of average load 0.120160 LDB: TIME 579.983 LOAD: AVG 0.12016 MAX 0.170368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.246 MB LDB: TIME 579.984 LOAD: AVG 0.12016 MAX 0.170368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 579.984 LOAD: AVG 0.12016 MAX 0.170368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 579.986 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 579.99 PRESSURE: 221000 -69.1256 -61.2285 -44.5255 -17.0676 -185.381 70.9833 4.41764 26.5212 77.2504 GPRESSURE: 221000 -13.623 -52.9402 35.0975 -29.5001 -147.656 -48.1045 -31.726 68.0586 87.494 PRESSAVG: 221000 -4.56664 18.003 -25.4976 50.8259 34.3796 -22.3449 11.8207 -14.4533 -14.9632 GPRESSAVG: 221000 -4.51283 18.2806 -25.3533 50.7025 34.4413 -22.0152 11.8127 -14.8094 -15.0279 TIMING: 221000 CPU: 577.148, 0.00270379/step Wall: 577.148, 0.00270379/step, 0.209544 hours remaining, 204.285156 MB of memory in use. ENERGY: 221000 579.8788 1727.3220 1748.6032 114.0952 -212416.4027 18327.9914 115.2537 0.0000 34388.5019 -155414.7564 298.2349 -189803.2584 -155328.6854 298.8425 -59.0854 -24.5951 562671.0391 4.9499 4.9669 PRESSURE: 222000 -82.9655 -165.747 43.7473 -135.786 -8.29269 53.3362 -9.28893 99.3568 -206.433 GPRESSURE: 222000 -4.85963 -190.196 20.0312 -86.6163 -10.0625 0.43661 0.491992 133.738 -181.314 PRESSAVG: 222000 -48.6267 10.2962 -9.32412 -7.88521 68.8608 -1.45855 -19.6403 -26.4727 -14.2591 GPRESSAVG: 222000 -48.915 10.2125 -9.78786 -7.80117 68.7951 -1.68474 -19.4703 -26.1169 -14.0047 TIMING: 222000 CPU: 579.747, 0.00259866/step Wall: 579.747, 0.00259866/step, 0.200675 hours remaining, 204.285156 MB of memory in use. ENERGY: 222000 579.8523 1726.0776 1765.0888 97.0198 -212001.5365 18120.6204 116.2391 0.0000 34224.5411 -155372.0976 296.8130 -189596.6387 -155282.3030 299.4750 -99.2304 -65.4120 562686.6302 1.9917 1.9585 PRESSURE: 223000 -120.131 -143.131 -181.622 -215.613 -52.4002 -17.8023 -126.288 -102.372 -86.2345 GPRESSURE: 223000 -64.1397 -93.7871 -209.551 -286.86 -57.8379 -94.5459 -155.039 -87.0371 -21.7738 PRESSAVG: 223000 -7.16923 0.0816322 0.243359 2.74799 -4.6601 -19.5594 -10.8677 -32.0725 21.1128 GPRESSAVG: 223000 -7.0435 -0.0496698 0.680702 2.69227 -4.581 -18.9664 -11.6124 -32.5286 21.2691 TIMING: 223000 CPU: 582.34, 0.00259282/step Wall: 582.34, 0.00259282/step, 0.199503 hours remaining, 204.285156 MB of memory in use. ENERGY: 223000 594.0656 1743.2539 1779.5723 100.8868 -212421.6461 18177.3226 115.6063 0.0000 34880.6400 -155030.2987 302.5030 -189910.9387 -154940.0164 299.3347 -86.2554 -47.9171 561529.5729 3.0945 3.2149 PRESSURE: 224000 -5.77259 1.28455 120.821 -30.3106 -14.1043 138.899 -8.03394 165.536 145.63 GPRESSURE: 224000 88.6025 -74.2158 107.106 -62.3488 -66.6503 116.334 9.51343 235.504 198.779 PRESSAVG: 224000 12.0556 -9.15278 -1.82626 -20.0567 -12.9809 12.5805 3.73098 0.0367266 10.2955 GPRESSAVG: 224000 11.9994 -9.11332 -1.67966 -19.9086 -12.8327 12.2042 3.81838 0.288831 9.90912 TIMING: 224000 CPU: 584.926, 0.00258592/step Wall: 584.926, 0.00258592/step, 0.198254 hours remaining, 204.285156 MB of memory in use. ENERGY: 224000 604.2779 1747.6105 1768.2295 98.1877 -212362.0414 18371.8980 115.3684 0.0000 34290.9584 -155365.5111 297.3890 -189656.4694 -155273.9617 299.4318 41.9176 73.5769 561311.1253 3.1234 3.0253 LDB: ============= START OF LOAD BALANCING ============== 590.107 LDB: ============== END OF LOAD BALANCING =============== 590.107 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 590.108 LDB: ============= START OF LOAD BALANCING ============== 590.369 LDB: Largest compute 5841 load 0.017534 is 14.6% of average load 0.120207 LDB: Average compute 0.001338 is 1.1% of average load 0.120207 LDB: TIME 590.372 LOAD: AVG 0.120207 MAX 0.173735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.027 MB LDB: TIME 590.373 LOAD: AVG 0.120207 MAX 0.173735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.051 MB LDB: TIME 590.373 LOAD: AVG 0.120207 MAX 0.173735 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.051 MB LDB: ============== END OF LOAD BALANCING =============== 590.375 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 590.379 PRESSURE: 225000 263.108 23.1745 0.0648276 -14.5473 -0.615867 -62.7983 -45.5113 9.87511 -109.133 GPRESSURE: 225000 247.65 83.5157 50.6666 -16.549 80.5386 -213.83 -37.2516 43.3946 -67.7998 PRESSAVG: 225000 -16.1292 19.9691 13.8889 -7.78175 37.5 17.6122 11.7428 14.283 -11.1109 GPRESSAVG: 225000 -16.265 20.5583 13.6822 -8.20806 37.7413 17.9126 11.9951 14.0446 -11.188 TIMING: 225000 CPU: 587.537, 0.00261106/step Wall: 587.537, 0.00261106/step, 0.199456 hours remaining, 205.566406 MB of memory in use. ENERGY: 225000 559.4281 1781.7730 1754.1623 100.3553 -212121.2891 18246.7351 97.0184 0.0000 34346.1738 -155235.6429 297.8678 -189581.8167 -155141.4563 298.5519 51.1196 86.7962 561193.8277 3.4200 3.4294 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 WRITING COORDINATES TO DCD FILE Equilibration.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 -51.9098 30.8463 -3.16123 -105.172 -171.815 21.7326 -12.6445 42.8425 -114.7 GPRESSURE: 226000 -0.653919 145.298 -9.55557 -62.1683 -139.5 -28.0509 -58.902 58.2744 -107.298 PRESSAVG: 226000 34.8282 13.0116 -6.77628 -10.1266 15.6769 14.1975 18.8491 -13.528 -56.8013 GPRESSAVG: 226000 34.8448 12.5482 -6.62891 -9.84257 15.3945 14.1352 18.6081 -13.6036 -56.6048 TIMING: 226000 CPU: 590.197, 0.00266045/step Wall: 590.197, 0.00266045/step, 0.20249 hours remaining, 205.769531 MB of memory in use. ENERGY: 226000 577.5189 1756.1953 1749.7367 86.3830 -211604.2262 17893.3451 114.2515 0.0000 34672.9921 -154753.8037 300.7022 -189426.7958 -154659.3818 300.2231 -112.8082 -82.4840 563109.6438 -2.0987 -2.1218 PRESSURE: 227000 -94.4133 -62.4673 113.027 -67.4703 137.782 18.4732 66.7363 -55.4865 78.8159 GPRESSURE: 227000 -49.5599 -67.5272 96.907 -49.1311 174.862 -12.5195 38.6911 -48.9628 107.175 PRESSAVG: 227000 20.2915 -25.9613 17.0933 -43.3559 23.1451 -13.4685 19.9193 -4.42869 -33.6494 GPRESSAVG: 227000 20.3102 -25.7015 17.1487 -43.6073 23.305 -13.4867 20.2106 -4.56566 -33.9445 TIMING: 227000 CPU: 592.781, 0.00258416/step Wall: 592.781, 0.00258416/step, 0.195965 hours remaining, 205.769531 MB of memory in use. ENERGY: 227000 567.7196 1767.8254 1752.2205 99.0964 -211968.9103 18171.0626 102.4946 0.0000 34673.2531 -154835.2382 300.7044 -189508.4913 -154748.6005 300.6453 40.7282 77.4924 561297.8027 3.2624 3.2236 PRESSURE: 228000 205.809 69.1729 82.1022 110.92 40.7326 -181.314 70.6104 -188.621 -21.2671 GPRESSURE: 228000 212.227 51.9088 78.4415 127.333 111.036 -239.72 83.1312 -147.634 1.37601 PRESSAVG: 228000 -12.0956 -7.75343 -12.9664 16.6775 -3.37284 22.8498 -19.4162 9.02629 15.3009 GPRESSAVG: 228000 -12.2133 -7.50152 -12.9624 16.7467 -3.4499 22.8348 -19.4155 8.99972 15.4752 TIMING: 228000 CPU: 595.37, 0.00258863/step Wall: 595.37, 0.00258863/step, 0.195585 hours remaining, 205.769531 MB of memory in use. ENERGY: 228000 572.7800 1750.8504 1778.7592 106.0816 -212477.6130 18430.8823 110.0163 0.0000 34820.4295 -154907.8137 301.9808 -189728.2432 -154813.5756 299.8342 75.0916 108.2132 561186.2897 -0.0559 -0.0627 LDB: ============= START OF LOAD BALANCING ============== 600.552 LDB: ============== END OF LOAD BALANCING =============== 600.552 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 600.554 LDB: ============= START OF LOAD BALANCING ============== 600.815 LDB: Largest compute 5841 load 0.017453 is 14.5% of average load 0.120089 LDB: Average compute 0.001341 is 1.1% of average load 0.120089 LDB: TIME 600.819 LOAD: AVG 0.120089 MAX 0.173311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.223 MB LDB: TIME 600.819 LOAD: AVG 0.120089 MAX 0.173311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.297 MB LDB: TIME 600.819 LOAD: AVG 0.120089 MAX 0.173311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.297 MB LDB: ============== END OF LOAD BALANCING =============== 600.821 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 600.825 PRESSURE: 229000 -22.3041 -78.9074 31.8189 -61.8506 -45.287 42.7374 125.684 -13.356 -106.749 GPRESSURE: 229000 26.7754 -42.9987 -34.4451 -42.8889 -46.2345 -98.1249 197.135 130.766 -57.2555 PRESSAVG: 229000 8.08723 4.73898 -10.1558 -4.11034 -0.129464 -5.29432 17.3882 -14.8422 -5.87484 GPRESSAVG: 229000 7.97544 4.90924 -10.0979 -4.07516 0.0423382 -4.5221 17.27 -14.7322 -5.90773 TIMING: 229000 CPU: 597.98, 0.00260985/step Wall: 597.98, 0.00260985/step, 0.196464 hours remaining, 204.105469 MB of memory in use. ENERGY: 229000 590.5304 1769.2895 1763.9497 85.3768 -212440.5682 18215.7397 122.9619 0.0000 34569.2645 -155323.4556 299.8026 -189892.7201 -155220.4498 299.3335 -58.1133 -25.5715 561461.7123 0.6943 0.7034 PRESSURE: 230000 -65.6944 -71.6539 -16.4625 75.323 -36.8992 182.857 -25.0339 122.174 -240.122 GPRESSURE: 230000 -47.7172 11.0419 -48.5718 36.5278 -2.30591 224.884 -17.5879 129.199 -193.068 PRESSAVG: 230000 1.42129 -6.9952 5.09381 -6.63474 2.38933 14.9144 21.5369 4.86007 -10.2074 GPRESSAVG: 230000 1.51326 -7.01608 4.89409 -6.53567 2.40971 14.8315 21.4067 4.84016 -10.2619 TIMING: 230000 CPU: 600.577, 0.00259744/step Wall: 600.577, 0.00259744/step, 0.194808 hours remaining, 204.289062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 586.0525 1766.1703 1772.4581 101.0150 -212241.6471 18122.3358 108.2599 0.0000 34570.0405 -155215.3148 299.8093 -189785.3553 -155115.5586 298.9052 -114.2385 -81.0304 563752.6807 -2.1322 -2.1130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 230000 WRITING COORDINATES TO DCD FILE Equilibration.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 -159.844 116.913 120.792 81.1095 -219.94 92.7342 52.614 112.157 -30.4155 GPRESSURE: 231000 -174.629 -1.4588 146.133 137.243 -148.353 110.433 61.1343 117.835 16.348 PRESSAVG: 231000 -15.9372 -1.86747 -5.9833 15.8011 36.3174 14.9426 -19.0271 0.856217 -22.3911 GPRESSAVG: 231000 -16.0542 -2.34797 -5.54624 16.1041 36.0691 14.718 -19.2485 1.01526 -22.221 TIMING: 231000 CPU: 603.185, 0.0026078/step Wall: 603.185, 0.0026078/step, 0.19486 hours remaining, 204.289062 MB of memory in use. ENERGY: 231000 588.0846 1775.4098 1779.3934 99.5881 -211896.6039 17977.7862 117.3149 0.0000 34524.4760 -155034.5510 299.4142 -189559.0270 -154942.7750 299.5730 -136.7335 -102.2113 562034.5991 -0.6703 -0.7354 PRESSURE: 232000 -72.3893 91.8949 -62.3714 193.39 -141.912 -64.6192 -92.1343 -78.8395 -93.3065 GPRESSURE: 232000 -56.3313 138.844 -3.19651 146.403 -40.1176 78.8099 -159.453 -91.4784 -109.719 PRESSAVG: 232000 -1.09146 34.4225 -0.0383223 20.6748 28.9277 9.27602 -33.8197 8.99205 -13.236 GPRESSAVG: 232000 -1.31955 35.2194 -0.565505 20.5952 29.1579 9.27396 -33.6813 9.03104 -13.1796 TIMING: 232000 CPU: 605.78, 0.00259449/step Wall: 605.78, 0.00259449/step, 0.193145 hours remaining, 204.289062 MB of memory in use. ENERGY: 232000 579.1272 1738.0411 1773.1954 103.0681 -212030.5833 17862.6167 113.5953 0.0000 34684.6403 -155176.2991 300.8032 -189860.9394 -155081.9020 299.8996 -102.5360 -68.7226 560254.8675 4.8667 4.8863 LDB: ============= START OF LOAD BALANCING ============== 610.958 LDB: ============== END OF LOAD BALANCING =============== 610.958 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 610.959 LDB: ============= START OF LOAD BALANCING ============== 611.219 LDB: Largest compute 5841 load 0.017499 is 14.6% of average load 0.120159 LDB: Average compute 0.001338 is 1.1% of average load 0.120159 LDB: TIME 611.223 LOAD: AVG 0.120159 MAX 0.173905 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.027 MB LDB: TIME 611.223 LOAD: AVG 0.120159 MAX 0.173905 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.164 MB LDB: TIME 611.223 LOAD: AVG 0.120159 MAX 0.173905 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.164 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 611.225 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 611.23 PRESSURE: 233000 -46.1443 -236.296 -151.727 -234.982 21.8741 -45.8292 -96.9246 -135.691 -218.02 GPRESSURE: 233000 -30.6522 -249.3 -116.162 -182.168 43.8202 -30.743 -99.5657 -119.047 -169.001 PRESSAVG: 233000 27.8662 5.89495 1.70076 -20.2619 -44.0084 -21.7388 5.28914 -10.843 11.496 GPRESSAVG: 233000 28.1331 5.89157 1.93589 -20.4346 -44.411 -22.1218 5.40898 -10.7448 11.4824 TIMING: 233000 CPU: 608.385, 0.0026052/step Wall: 608.385, 0.0026052/step, 0.193219 hours remaining, 204.816406 MB of memory in use. ENERGY: 233000 581.2065 1752.6713 1746.2413 97.3200 -212037.4836 18185.1428 102.6392 0.0000 34491.1990 -155081.0634 299.1256 -189572.2625 -154983.3627 299.3661 -80.7634 -51.9443 563317.5577 -1.5487 -1.5985 PRESSURE: 234000 148.545 -29.0632 80.7591 -149.533 -188.272 20.7611 -53.4494 -5.98267 43.4293 GPRESSURE: 234000 202.605 0.752448 79.7789 -159.005 -146.73 -49.5586 -66.2104 -18.8597 42.4652 PRESSAVG: 234000 -7.76006 -24.6274 -16.8572 -14.3062 22.0453 16.9112 10.6448 12.0471 -7.49793 GPRESSAVG: 234000 -7.88111 -25.1206 -16.9366 -14.3181 22.4321 17.1259 10.7369 12.1077 -7.62983 TIMING: 234000 CPU: 610.977, 0.00259256/step Wall: 610.977, 0.00259256/step, 0.191561 hours remaining, 204.816406 MB of memory in use. ENERGY: 234000 588.8703 1720.3768 1782.3424 116.8191 -212388.5731 18317.7156 115.6160 0.0000 34538.2684 -155208.5645 299.5338 -189746.8329 -155115.7392 299.7712 1.2341 32.7802 561932.9196 2.2624 2.3071 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 235000 WRITING COORDINATES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 235000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 235000 -2.31819 -59.6029 -55.8916 30.2295 -146.365 119.362 -58.5249 86.7949 -147.629 GPRESSURE: 235000 64.7793 -29.6825 -111.292 56.6586 -170.632 122.997 -81.8365 70.2455 -105.14 PRESSAVG: 235000 26.5831 -26.4054 -20.7829 -6.66106 -15.2864 31.5363 -9.47275 30.3773 -8.46077 GPRESSAVG: 235000 26.8831 -26.2092 -20.528 -6.41829 -15.7143 31.6143 -9.47483 30.5407 -8.35458 TIMING: 235000 CPU: 613.662, 0.00268445/step Wall: 613.662, 0.00268445/step, 0.197606 hours remaining, 204.816406 MB of memory in use. ENERGY: 235000 595.3602 1771.2963 1747.2475 97.5307 -212505.2460 18156.2946 111.7905 0.0000 34575.6533 -155450.0729 299.8580 -190025.7262 -155356.8904 299.3689 -98.7708 -70.3311 562138.8175 0.9453 0.9380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 PRESSURE: 236000 -58.9053 -13.4878 85.8968 103.304 -79.7675 -210.005 119.178 -192.92 48.0778 GPRESSURE: 236000 -45.88 -187.076 0.0736863 168.575 -76.8524 -118.942 216.052 -227.563 126.361 PRESSAVG: 236000 13.3486 -20.1443 -32.408 -16.6148 -14.9444 25.6857 12.3319 29.1776 2.26371 GPRESSAVG: 236000 13.4381 -20.4627 -32.8537 -17.1575 -15.0066 25.9717 12.408 29.0568 2.00408 TIMING: 236000 CPU: 616.259, 0.00259698/step Wall: 616.259, 0.00259698/step, 0.190445 hours remaining, 204.816406 MB of memory in use. ENERGY: 236000 578.2402 1801.4614 1765.8332 102.3217 -212184.4676 18254.6260 103.3591 0.0000 34445.5025 -155133.1235 298.7293 -189578.6260 -155032.4750 299.3482 -30.1983 1.2095 561917.1065 0.2226 0.1452 LDB: ============= START OF LOAD BALANCING ============== 621.441 LDB: ============== END OF LOAD BALANCING =============== 621.441 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 621.443 LDB: ============= START OF LOAD BALANCING ============== 621.702 LDB: Largest compute 5841 load 0.017463 is 14.5% of average load 0.120121 LDB: Average compute 0.001342 is 1.1% of average load 0.120121 LDB: TIME 621.706 LOAD: AVG 0.120121 MAX 0.170913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.074 MB LDB: TIME 621.706 LOAD: AVG 0.120121 MAX 0.170913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.113 MB LDB: TIME 621.706 LOAD: AVG 0.120121 MAX 0.170913 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 621.708 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 621.712 PRESSURE: 237000 -105.06 44.6492 64.7454 57.6458 130.662 37.2567 100.56 34.9855 -177.208 GPRESSURE: 237000 -1.35426 15.4247 -37.6542 45.1983 93.1887 -44.1886 128.298 101.419 -143.667 PRESSAVG: 237000 -4.92269 6.64276 -1.54803 20.9951 12.6278 25.0324 28.9048 5.08353 -6.36426 GPRESSAVG: 237000 -4.92053 6.42526 -1.61309 21.6802 12.3159 24.8634 29.2498 4.83713 -6.00346 TIMING: 237000 CPU: 618.866, 0.00260697/step Wall: 618.866, 0.00260697/step, 0.190454 hours remaining, 204.082031 MB of memory in use. ENERGY: 237000 591.6080 1713.7964 1793.6913 111.8565 -212338.1886 18231.2050 112.0377 0.0000 34663.5562 -155120.4375 300.6203 -189783.9937 -155026.2835 299.7423 -50.5355 -17.2774 562856.3567 0.4469 0.4640 PRESSURE: 238000 -136.519 -96.8523 -166.061 -124.466 -201.421 -115.486 -125.82 -61.3371 -237.426 GPRESSURE: 238000 -79.8817 -53.3062 -169.707 -126.143 -183.313 -157.212 -43.7776 -16.1529 -217.094 PRESSAVG: 238000 22.4943 5.91725 5.07857 39.4558 9.6019 14.8868 -5.53091 3.02304 -11.292 GPRESSAVG: 238000 22.4895 6.17886 5.3043 38.9173 10.2457 14.8964 -5.86966 2.86045 -12.0593 TIMING: 238000 CPU: 621.469, 0.0026028/step Wall: 621.469, 0.0026028/step, 0.189426 hours remaining, 204.285156 MB of memory in use. ENERGY: 238000 590.0147 1740.3551 1745.3504 112.9067 -212236.9407 18106.2652 114.6154 0.0000 34480.6642 -155346.7691 299.0342 -189827.4333 -155248.6160 299.3578 -191.7887 -160.0961 563409.4904 6.9347 6.8919 PRESSURE: 239000 -35.9932 -111.961 103.732 -28.4717 18.9154 7.39942 231.657 24.2521 -157.499 GPRESSURE: 239000 -34.7892 -104.44 73.3242 -87.3083 98.1522 -31.3561 221.154 14.1275 -143.669 PRESSAVG: 239000 18.8088 -26.5017 -28.9417 -21.6496 12.8565 -30.5115 -4.80825 -12.4127 -14.1837 GPRESSAVG: 239000 18.8186 -26.3412 -29.2849 -21.5758 12.6339 -30.6088 -4.64075 -12.6105 -14.3 TIMING: 239000 CPU: 624.062, 0.00259389/step Wall: 624.062, 0.00259389/step, 0.188057 hours remaining, 204.285156 MB of memory in use. ENERGY: 239000 616.5101 1791.6591 1773.6135 100.4550 -212593.1672 18322.0421 102.6563 0.0000 34424.6982 -155461.5329 298.5488 -189886.2311 -155371.6733 298.1846 -58.1924 -26.7686 560391.8662 5.8272 5.7175 PRESSURE: 240000 -46.014 -42.0561 -12.9677 -75.0698 -35.2422 -24.6779 10.7499 14.6455 167.1 GPRESSURE: 240000 -0.547717 38.3503 -76.9697 -120.828 47.9791 -97.9884 50.5259 20.7899 144.343 PRESSAVG: 240000 -28.576 2.75728 34.2412 0.244336 18.5632 -12.0152 -10.327 -14.4816 6.84719 GPRESSAVG: 240000 -28.656 2.37584 34.5752 0.295456 18.5744 -12.1525 -10.2368 -14.7165 6.97249 TIMING: 240000 CPU: 626.651, 0.00258901/step Wall: 626.651, 0.00258901/step, 0.186984 hours remaining, 204.285156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 599.0820 1718.0922 1769.5380 93.7417 -212672.4783 18330.5333 109.5335 0.0000 34494.9393 -155557.0181 299.1580 -190051.9575 -155468.6236 298.1202 28.6145 63.9249 560781.9081 -1.0552 -1.0364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 631.981 LDB: ============== END OF LOAD BALANCING =============== 631.981 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 631.983 LDB: ============= START OF LOAD BALANCING ============== 632.242 LDB: Largest compute 5841 load 0.017353 is 14.4% of average load 0.120211 LDB: Average compute 0.001340 is 1.1% of average load 0.120211 LDB: TIME 632.246 LOAD: AVG 0.120211 MAX 0.171295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.801 MB LDB: TIME 632.246 LOAD: AVG 0.120211 MAX 0.171295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.004 MB LDB: TIME 632.247 LOAD: AVG 0.120211 MAX 0.171295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.004 MB LDB: ============== END OF LOAD BALANCING =============== 632.249 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 632.253 PRESSURE: 241000 -262.809 43.9344 147.756 -1.8898 193.795 3.54858 88.6842 -8.37499 96.0885 GPRESSURE: 241000 -261.982 -33.3468 225.444 123.459 225.375 8.91946 63.9149 11.9952 168.372 PRESSAVG: 241000 -25.9421 20.9809 4.98791 -20.657 14.953 -25.3341 -16.1824 -43.0608 25.1075 GPRESSAVG: 241000 -25.5979 21.2038 4.82345 -20.5691 14.9661 -25.0901 -15.9393 -42.8293 24.771 TIMING: 241000 CPU: 629.402, 0.00275005/step Wall: 629.402, 0.00275005/step, 0.197851 hours remaining, 203.003906 MB of memory in use. ENERGY: 241000 575.1286 1752.7679 1748.2155 102.2437 -212177.9426 18314.0363 118.8239 0.0000 34274.0744 -155292.6522 297.2425 -189566.7266 -155197.7224 298.9565 9.0250 43.9220 563144.9292 4.7062 4.7131 PRESSURE: 242000 20.2647 -69.6319 -84.8278 -20.9345 -150.118 -69.1952 -23.5952 -115.045 -238.702 GPRESSURE: 242000 95.1795 -167.761 -157.697 -11.5124 -133.604 53.8635 19.8978 -156.718 -223.16 PRESSAVG: 242000 11.1719 10.095 6.02591 24.7761 10.4541 -15.4739 -35.9367 -23.0011 -35.7099 GPRESSAVG: 242000 11.0023 10.0367 5.91612 24.4615 10.3439 -15.4044 -36.1651 -22.598 -35.3708 TIMING: 242000 CPU: 631.996, 0.00259419/step Wall: 631.996, 0.00259419/step, 0.185917 hours remaining, 203.039062 MB of memory in use. ENERGY: 242000 571.4148 1758.2218 1766.9511 104.7381 -212308.6978 18099.7316 115.1328 0.0000 34332.7859 -155559.7217 297.7517 -189892.5077 -155461.1035 298.4342 -122.8516 -87.1948 562469.1371 -4.6946 -4.6749 PRESSURE: 243000 -229.562 -166.973 -255.695 -93.6255 258.315 -44.2209 -247.571 -11.6305 78.1242 GPRESSURE: 243000 -109.039 -189.199 -242.609 -68.6831 300.228 -3.06498 -198.936 0.656217 30.0141 PRESSAVG: 243000 -5.07588 -8.77591 10.8416 10.8722 24.7694 -14.1791 16.358 -15.6716 -10.3939 GPRESSAVG: 243000 -5.01034 -8.6526 10.5462 10.7274 24.7238 -14.1756 16.4964 -15.8767 -10.4928 TIMING: 243000 CPU: 634.598, 0.00260242/step Wall: 634.598, 0.00260242/step, 0.185784 hours remaining, 203.039062 MB of memory in use. ENERGY: 243000 585.4482 1740.9513 1771.3298 100.5437 -212267.6511 18266.1237 112.0294 0.0000 34476.6421 -155214.5829 298.9993 -189691.2250 -155120.5719 298.9892 35.6257 73.7347 560970.3662 3.0999 3.0735 PRESSURE: 244000 110.514 46.1227 56.87 -53.5312 -130.605 135.375 38.9114 -3.48947 120.785 GPRESSURE: 244000 182.586 29.4357 97.7167 -29.1477 -106.125 82.7988 23.8 -26.791 125.888 PRESSAVG: 244000 2.24702 8.14747 -16.4925 -21.446 -20.36 -2.88042 -5.42708 -29.0653 18.3485 GPRESSAVG: 244000 2.05596 7.68615 -16.1819 -21.3565 -20.0614 -3.06897 -5.49864 -28.7312 18.4162 TIMING: 244000 CPU: 637.195, 0.00259683/step Wall: 637.195, 0.00259683/step, 0.184663 hours remaining, 203.039062 MB of memory in use. ENERGY: 244000 578.3881 1765.2325 1766.4442 90.8995 -212220.2668 18141.8149 117.1690 0.0000 34535.1060 -155225.2127 299.5063 -189760.3187 -155132.7491 299.3070 33.5646 67.4499 562865.1069 0.0785 0.1369 LDB: ============= START OF LOAD BALANCING ============== 642.379 LDB: ============== END OF LOAD BALANCING =============== 642.379 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 642.381 LDB: ============= START OF LOAD BALANCING ============== 642.641 LDB: Largest compute 5841 load 0.018759 is 15.6% of average load 0.120165 LDB: Average compute 0.001344 is 1.1% of average load 0.120165 LDB: TIME 642.645 LOAD: AVG 0.120165 MAX 0.173006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.574 MB LDB: TIME 642.645 LOAD: AVG 0.120165 MAX 0.173006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.574 MB LDB: TIME 642.645 LOAD: AVG 0.120165 MAX 0.173006 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.574 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 642.647 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 642.652 PRESSURE: 245000 -31.7965 51.4535 -202.783 223.318 -26.8699 -165.325 -143.365 -87.9869 163.598 GPRESSURE: 245000 -63.7578 52.8047 -163.407 128.631 21.8305 -136.212 -143.276 -77.4566 252.032 PRESSAVG: 245000 -42.0412 21.723 -25.7443 27.0405 24.4759 -19.4211 -10.9273 -7.04602 16.8266 GPRESSAVG: 245000 -42.2457 22.197 -25.899 26.6291 24.5403 -19.5308 -10.8114 -7.16043 16.9846 TIMING: 245000 CPU: 639.803, 0.00260819/step Wall: 639.803, 0.00260819/step, 0.184747 hours remaining, 204.796875 MB of memory in use. ENERGY: 245000 573.6634 1750.8953 1764.7461 95.4786 -212668.2724 18362.0832 97.6297 0.0000 34738.9050 -155284.8711 301.2738 -190023.7761 -155193.4250 298.9115 34.9773 70.0348 561232.4471 -0.2462 -0.2403 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 245000 WRITING COORDINATES TO DCD FILE Equilibration.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 51.3166 47.1527 127.048 124.419 60.4012 -61.9216 -30.2012 -86.3573 -32.0608 GPRESSURE: 246000 74.086 81.0087 107.015 157.795 126.625 -184.028 -18.4292 -53.1938 -21.6697 PRESSAVG: 246000 6.78709 -21.0952 -15.8676 -1.41361 -9.81482 -51.6999 -27.8614 -61.1039 -3.51468 GPRESSAVG: 246000 6.94056 -20.8656 -15.6294 -0.957309 -10.1671 -51.6944 -28.0767 -61.1899 -3.19594 TIMING: 246000 CPU: 642.452, 0.00264866/step Wall: 642.452, 0.00264866/step, 0.186878 hours remaining, 204.796875 MB of memory in use. ENERGY: 246000 578.3829 1710.4484 1767.9207 102.2203 -212364.6474 18252.2737 110.3967 0.0000 34416.0197 -155426.9850 298.4736 -189843.0047 -155330.6851 298.8030 26.5523 59.6803 561229.3118 -2.1808 -2.1408 PRESSURE: 247000 149.804 46.6465 -20.7357 22.9412 162.897 -114.356 130.662 -122.299 -174.958 GPRESSURE: 247000 168.03 127.627 -4.38531 -65.8874 197.824 -70.5964 124.901 -87.7089 -127.171 PRESSAVG: 247000 -7.28862 6.30995 -25.0357 -37.8944 -17.2756 -0.0782002 -17.692 -5.39565 29.9294 GPRESSAVG: 247000 -7.20142 5.86155 -25.4409 -37.9051 -17.2858 -0.307389 -17.3845 -5.34917 29.6686 TIMING: 247000 CPU: 645.039, 0.00258691/step Wall: 645.039, 0.00258691/step, 0.181802 hours remaining, 204.796875 MB of memory in use. ENERGY: 247000 621.6804 1744.0772 1761.4254 112.5402 -212633.2708 18481.1508 110.0896 0.0000 34715.1601 -155087.1472 301.0679 -189802.3073 -154995.9829 299.6031 45.9144 79.5612 562343.7153 1.7884 1.7271 PRESSURE: 248000 -336.959 75.8607 -22.2937 169.172 -198.195 -27.734 16.1081 -60.4454 -188.436 GPRESSURE: 248000 -250.316 43.3036 -26.0298 90.8641 -180.055 -109.327 34.3611 -61.9136 -193.154 PRESSAVG: 248000 8.49784 -10.486 0.749806 -15.8624 -0.200762 3.85313 11.7012 21.4625 4.66156 GPRESSAVG: 248000 8.25481 -10.2255 1.06703 -16.0549 -0.232869 4.0187 11.343 21.7468 4.72748 TIMING: 248000 CPU: 647.63, 0.00259157/step Wall: 647.63, 0.00259157/step, 0.18141 hours remaining, 204.796875 MB of memory in use. ENERGY: 248000 597.1208 1770.5566 1776.6982 109.7624 -212014.3978 18062.5416 115.6672 0.0000 34309.4331 -155272.6179 297.5492 -189582.0510 -155175.2188 299.5141 -241.1968 -207.8416 562826.8223 4.3195 4.2498 LDB: ============= START OF LOAD BALANCING ============== 652.815 LDB: ============== END OF LOAD BALANCING =============== 652.815 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 652.817 LDB: ============= START OF LOAD BALANCING ============== 653.077 LDB: Largest compute 5841 load 0.017723 is 14.8% of average load 0.120154 LDB: Average compute 0.001342 is 1.1% of average load 0.120154 LDB: TIME 653.081 LOAD: AVG 0.120154 MAX 0.170236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.316 MB LDB: TIME 653.082 LOAD: AVG 0.120154 MAX 0.170236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.52 MB LDB: TIME 653.082 LOAD: AVG 0.120154 MAX 0.170236 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 653.084 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 653.088 PRESSURE: 249000 300.281 -55.0457 178.756 -73.3469 334.282 -22.62 93.7685 -148.699 -12.8442 GPRESSURE: 249000 331.569 -60.9132 203.288 -65.9699 310.997 44.4853 24.4857 -157.957 87.244 PRESSAVG: 249000 29.6218 -0.125364 -10.9463 6.57227 -14.1215 15.0148 -11.8209 10.7635 -10.4283 GPRESSAVG: 249000 29.3195 -0.130191 -10.8773 6.49846 -13.93 14.9059 -11.4371 10.9646 -10.3075 TIMING: 249000 CPU: 650.242, 0.00261186/step Wall: 650.242, 0.00261186/step, 0.182105 hours remaining, 205.359375 MB of memory in use. ENERGY: 249000 609.8095 1736.4912 1769.9791 100.7277 -212941.0311 18671.4125 114.1679 0.0000 34452.6562 -155485.7871 298.7913 -189938.4433 -155402.6614 299.1815 207.2397 243.2699 560622.3474 1.6907 1.6940 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 250000 WRITING COORDINATES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 250000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 250000 -198.408 182.311 45.5067 184.857 -160.402 -62.7239 -179.413 16.2752 -106.273 GPRESSURE: 250000 -152.472 122.983 54.2475 164.145 -157.272 -149.619 -269.203 49.3582 -55.1281 PRESSAVG: 250000 15.4399 -12.0438 -12.9723 32.322 2.61754 -23.0585 -28.7166 -41.2632 -9.99828 GPRESSAVG: 250000 15.3596 -11.9354 -12.8657 32.2976 2.63434 -23.0848 -29.3639 -41.2354 -9.83039 TIMING: 250000 CPU: 654.105, 0.00386262/step Wall: 654.105, 0.00386263/step, 0.268238 hours remaining, 205.359375 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: 250000 579.5656 1753.5003 1745.7946 100.4016 -212374.6456 18053.5751 104.7885 0.0000 34360.5253 -155676.4947 297.9923 -190037.0200 -155580.1982 298.7624 -155.0280 -121.6243 562386.6674 2.6864 2.7212 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 PRESSURE: 251000 48.8562 184.274 -16.6905 109.244 -242.623 -15.6841 -82.5529 -40.727 -17.2076 GPRESSURE: 251000 81.6815 187.305 56.4086 121.282 -213.086 -63.3983 -50.8892 33.7628 2.52129 PRESSAVG: 251000 16.8161 20.8881 18.4236 14.0881 -9.2475 1.21106 -52.6954 18.1078 -8.5527 GPRESSAVG: 251000 17.0951 21.2622 18.1269 13.6195 -9.26953 1.4263 -52.3013 17.8804 -8.6659 TIMING: 251000 CPU: 656.703, 0.00259869/step Wall: 656.703, 0.00259869/step, 0.179743 hours remaining, 205.359375 MB of memory in use. ENERGY: 251000 596.7653 1797.9488 1766.5655 97.3809 -212046.3628 17938.7140 109.8081 0.0000 34512.0342 -155227.1460 299.3063 -189739.1802 -155129.0278 298.4052 -70.3247 -42.9610 561350.6553 -0.3280 -0.2801 PRESSURE: 252000 -263.532 70.5462 -111.513 -68.7522 206.119 17.4948 -125.83 16.7319 219.436 GPRESSURE: 252000 -212.286 58.0647 -140.013 -60.4832 268.023 58.9968 -64.7075 -15.1984 217.191 PRESSAVG: 252000 -20.0622 -29.3708 4.9796 -20.934 -0.874734 -26.343 7.23345 -14.9592 14.3634 GPRESSAVG: 252000 -19.9205 -29.6602 4.90128 -20.3562 -0.751763 -26.1548 6.82725 -15.5222 14.2678 TIMING: 252000 CPU: 659.292, 0.00258862/step Wall: 659.292, 0.00258862/step, 0.178327 hours remaining, 205.343750 MB of memory in use. ENERGY: 252000 579.6485 1735.4453 1757.3683 97.1956 -211857.0969 18084.3034 115.1593 0.0000 34439.0675 -155048.9090 298.6735 -189487.9765 -154951.8898 299.5091 54.0074 90.9762 560751.2161 -2.1912 -2.1348 LDB: ============= START OF LOAD BALANCING ============== 664.474 LDB: ============== END OF LOAD BALANCING =============== 664.474 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 664.476 LDB: ============= START OF LOAD BALANCING ============== 664.737 LDB: Largest compute 5841 load 0.017832 is 14.8% of average load 0.120220 LDB: Average compute 0.001341 is 1.1% of average load 0.120220 LDB: TIME 664.741 LOAD: AVG 0.12022 MAX 0.175368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.625 MB LDB: TIME 664.741 LOAD: AVG 0.12022 MAX 0.175368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.699 MB LDB: TIME 664.742 LOAD: AVG 0.12022 MAX 0.175368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.699 MB LDB: ============== END OF LOAD BALANCING =============== 664.744 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 664.748 PRESSURE: 253000 -173.363 51.8417 114.383 220.45 -417.172 93.769 190.64 108.939 -244.872 GPRESSURE: 253000 -129.983 -13.2323 142.872 239.639 -303.634 116.666 174.71 144.643 -292.085 PRESSAVG: 253000 38.0194 3.64309 20.2928 9.20552 -32.6516 18.6473 9.60879 11.8825 -3.66109 GPRESSAVG: 253000 37.946 4.21165 20.5154 9.15596 -32.7639 18.1732 9.7418 12.4829 -3.12581 TIMING: 253000 CPU: 661.905, 0.0026132/step Wall: 661.905, 0.0026132/step, 0.179295 hours remaining, 204.292969 MB of memory in use. ENERGY: 253000 611.6452 1745.5078 1750.6126 95.6070 -212013.8047 17786.6795 106.4720 0.0000 34606.8426 -155310.4379 300.1285 -189917.2805 -155216.3723 299.3658 -278.4693 -241.9007 561446.0977 0.5689 0.6854 PRESSURE: 254000 -210.236 34.7232 -51.2019 112.141 -61.7419 -99.2657 -25.8213 -34.0118 -24.5335 GPRESSURE: 254000 -192.901 117.489 54.1315 69.7098 -36.2501 -108.949 -69.6055 -22.2038 37.4905 PRESSAVG: 254000 0.354656 -9.1903 4.85535 31.8887 15.5179 10.8357 -4.6164 20.4174 -7.94193 GPRESSAVG: 254000 0.639687 -9.86446 5.03983 31.5307 15.7094 11.395 -4.50711 20.2074 -8.22588 TIMING: 254000 CPU: 664.507, 0.00260153/step Wall: 664.507, 0.00260153/step, 0.177771 hours remaining, 204.531250 MB of memory in use. ENERGY: 254000 622.9955 1732.2419 1755.0718 118.4853 -212125.9921 18144.2603 110.2927 0.0000 34451.8606 -155190.7841 298.7844 -189642.6447 -155097.3759 299.4141 -98.8371 -63.8868 562332.3227 2.6435 2.7077 PRESSURE: 255000 -327.174 -5.44437 190.105 -117.792 -248.403 -112.965 50.4867 -103.894 99.189 GPRESSURE: 255000 -302.136 -15.2009 200.226 -63.7636 -97.5159 -158.034 49.5636 -42.9254 23.0697 PRESSAVG: 255000 28.357 24.3061 -10.0263 16.8549 -41.7577 -4.40006 -59.9364 -5.13342 1.57517 GPRESSAVG: 255000 28.0837 24.4579 -9.91421 17.3601 -41.6109 -4.24752 -59.8487 -5.1554 1.40952 TIMING: 255000 CPU: 667.1, 0.00259345/step Wall: 667.1, 0.00259345/step, 0.176499 hours remaining, 204.531250 MB of memory in use. ENERGY: 255000 586.8314 1706.1986 1757.7794 109.2184 -211989.9942 18038.9869 116.4266 0.0000 34397.4272 -155277.1256 298.3123 -189674.5528 -155182.0774 299.4491 -158.7963 -125.5274 562666.5617 -3.9418 -4.0393 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 255000 WRITING COORDINATES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 255000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 256000 74.788 -37.2814 185.493 46.722 -25.8437 -198.352 155.471 -157.965 -189.43 GPRESSURE: 256000 84.0318 -58.5277 204.427 78.1672 -18.2897 -205.466 163.055 -91.2202 -100.796 PRESSAVG: 256000 67.8636 -9.85151 -4.95151 17.1249 -15.4564 -15.6566 -33.2141 -18.9349 -47.7602 GPRESSAVG: 256000 68.1434 -9.86662 -4.71051 17.045 -15.8035 -16.2361 -33.2462 -18.6915 -47.823 TIMING: 256000 CPU: 669.773, 0.00267244/step Wall: 669.773, 0.00267244/step, 0.181132 hours remaining, 204.656250 MB of memory in use. ENERGY: 256000 597.4091 1753.2348 1751.3475 103.9261 -212466.5071 18435.1136 117.1608 0.0000 34498.5222 -155209.7930 299.1891 -189708.3152 -155121.4235 298.7093 -46.8287 -11.6846 563156.2042 1.5490 1.5056 LDB: ============= START OF LOAD BALANCING ============== 674.953 LDB: ============== END OF LOAD BALANCING =============== 674.953 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 674.955 LDB: ============= START OF LOAD BALANCING ============== 675.214 LDB: Largest compute 5841 load 0.018017 is 15.0% of average load 0.120167 LDB: Average compute 0.001343 is 1.1% of average load 0.120167 LDB: TIME 675.218 LOAD: AVG 0.120167 MAX 0.171159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.32 MB LDB: TIME 675.218 LOAD: AVG 0.120167 MAX 0.171159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.523 MB LDB: TIME 675.218 LOAD: AVG 0.120167 MAX 0.171159 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.523 MB LDB: ============== END OF LOAD BALANCING =============== 675.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 675.225 PRESSURE: 257000 13.2158 -87.1516 -7.18194 -106.223 -124.853 -0.355217 -38.0599 47.304 7.59279 GPRESSURE: 257000 -6.41811 -47.3814 -0.542274 -65.2206 -15.2012 46.1765 -84.7556 55.4374 24.0327 PRESSAVG: 257000 -11.574 -14.7746 6.92881 -57.9917 39.813 7.11063 -28.2278 30.1667 -13.4189 GPRESSAVG: 257000 -11.6356 -14.177 6.61096 -57.9214 39.9767 7.56113 -27.9754 30.145 -13.5907 TIMING: 257000 CPU: 672.381, 0.00260802/step Wall: 672.381, 0.00260802/step, 0.176042 hours remaining, 203.832031 MB of memory in use. ENERGY: 257000 604.4920 1777.3442 1746.6816 97.9594 -212030.0037 18236.7415 121.9109 0.0000 34454.9532 -154989.9208 298.8112 -189444.8740 -154907.7360 299.3979 -34.6814 0.8045 563076.1084 4.9401 4.9168 PRESSURE: 258000 140.483 47.5293 -293.661 5.43982 -197.643 -84.4718 -174.026 -37.6067 31.9217 GPRESSURE: 258000 173.923 43.2457 -274.448 11.3204 -170.581 -97.2135 -184.415 -21.812 73.0416 PRESSAVG: 258000 -1.28072 -28.3189 -19.2117 -19.8243 34.444 23.9298 -36.6883 11.8725 -23.7283 GPRESSAVG: 258000 -1.70412 -28.2187 -19.3302 -20.0576 34.4205 23.8877 -36.5982 12.0865 -23.6027 TIMING: 258000 CPU: 674.97, 0.00258883/step Wall: 674.97, 0.00258883/step, 0.174027 hours remaining, 204.035156 MB of memory in use. ENERGY: 258000 583.9235 1717.9770 1765.0447 86.0868 -212284.9785 18358.8656 113.5854 0.0000 34543.0503 -155116.4452 299.5752 -189659.4955 -155025.1399 299.9048 -8.4130 25.4614 562569.2285 3.1450 3.0379 PRESSURE: 259000 -42.8123 -81.378 -91.5237 -113.829 -68.4616 -46.9826 -55.3618 73.351 -51.8364 GPRESSURE: 259000 -7.45363 -120.909 -114.564 -51.556 -62.4914 -32.6891 -35.4848 4.37936 10.1636 PRESSAVG: 259000 43.519 20.421 -1.37685 -15.2892 -59.803 -6.01235 -0.112757 10.7897 18.4051 GPRESSAVG: 259000 43.711 20.1095 -1.54008 -15.2328 -60.0662 -6.1029 -0.174427 10.5985 18.3663 TIMING: 259000 CPU: 677.563, 0.00259354/step Wall: 677.563, 0.00259354/step, 0.173623 hours remaining, 204.363281 MB of memory in use. ENERGY: 259000 587.0220 1742.3814 1765.9398 111.4829 -212104.3077 18273.6225 120.9774 0.0000 34721.9679 -154780.9137 301.1269 -189502.8816 -154681.7833 299.6587 -54.3701 -19.9271 562437.6892 0.7070 0.6703 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 260000 WRITING COORDINATES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 260000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 260000 -85.8053 165.757 22.7802 -11.925 202.918 6.97772 118.545 -112.197 -316.236 GPRESSURE: 260000 -48.1353 144.012 40.5394 42.6962 188.04 96.2303 126.577 -200.008 -241.26 PRESSAVG: 260000 13.6351 -4.6984 -12.6394 -9.54964 -2.67847 -32.9132 25.1685 -40.9453 -8.2297 GPRESSAVG: 260000 13.3401 -4.6596 -12.4115 -9.68306 -2.48414 -32.6417 25.2356 -41.407 -8.19349 TIMING: 260000 CPU: 680.174, 0.00261104/step Wall: 680.174, 0.00261104/step, 0.174069 hours remaining, 204.488281 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: 260000 601.5429 1737.0482 1748.4375 88.2635 -212063.5394 18160.9069 116.0904 0.0000 34666.2710 -154944.9790 300.6439 -189611.2500 -154849.9380 300.7730 -66.3747 -33.7850 562362.4605 0.9090 0.8875 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 LDB: ============= START OF LOAD BALANCING ============== 685.357 LDB: ============== END OF LOAD BALANCING =============== 685.357 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 685.359 LDB: ============= START OF LOAD BALANCING ============== 685.618 LDB: Largest compute 5841 load 0.017702 is 14.7% of average load 0.120211 LDB: Average compute 0.001341 is 1.1% of average load 0.120211 LDB: TIME 685.621 LOAD: AVG 0.120211 MAX 0.170454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.395 MB LDB: TIME 685.622 LOAD: AVG 0.120211 MAX 0.170454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.598 MB LDB: TIME 685.622 LOAD: AVG 0.120211 MAX 0.170454 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.598 MB LDB: ============== END OF LOAD BALANCING =============== 685.624 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 685.628 PRESSURE: 261000 110.286 5.0952 1.52434 33.6032 16.5429 96.7003 48.0023 50.9427 -126.857 GPRESSURE: 261000 116.093 -22.7338 35.0345 77.4906 92.2412 28.2115 22.8613 51.9605 -117.75 PRESSAVG: 261000 6.58816 27.3917 -29.1646 -4.63673 36.47 -23.813 -10.2888 -47.4436 -7.53927 GPRESSAVG: 261000 6.88456 27.0996 -29.3446 -4.63662 36.0229 -24.3908 -10.5242 -46.8601 -7.4634 TIMING: 261000 CPU: 682.779, 0.002605/step Wall: 682.779, 0.002605/step, 0.172943 hours remaining, 204.585938 MB of memory in use. ENERGY: 261000 596.1866 1731.7550 1752.9789 89.8257 -211970.5544 18192.2744 115.3324 0.0000 34498.2409 -154993.9605 299.1866 -189492.2014 -154906.5677 300.5617 -0.0093 30.1945 562859.0771 11.8396 11.8147 PRESSURE: 262000 -316.57 -91.9588 193.636 -130.686 -210.432 -15.3891 78.6263 -17.4486 -190.952 GPRESSURE: 262000 -279.595 -120.38 191.506 -24.0136 -205.869 71.6619 44.7414 -71.8286 -127.425 PRESSAVG: 262000 23.3927 10.7487 39.8609 8.59326 -0.272018 2.6544 22.7115 2.00211 -8.22464 GPRESSAVG: 262000 23.3542 11.0544 40.2028 8.25626 -0.173955 2.90806 22.8763 1.79116 -8.20926 TIMING: 262000 CPU: 685.37, 0.00259059/step Wall: 685.37, 0.00259059/step, 0.171266 hours remaining, 204.585938 MB of memory in use. ENERGY: 262000 655.1027 1722.4184 1753.1078 113.6311 -211625.2602 17914.1278 115.3613 0.0000 34503.8397 -154847.6713 299.2352 -189351.5110 -154755.0706 299.6501 -239.3182 -204.2963 561805.0161 4.9653 4.9903 PRESSURE: 263000 -108.615 56.383 268.799 239.519 -183.984 134.934 243.781 25.4253 -24.4275 GPRESSURE: 263000 -97.5084 169.785 256.625 198.102 -103.723 126.246 179.792 58.1293 -29.4597 PRESSAVG: 263000 -33.5606 34.9882 24.8299 24.4721 13.7442 27.7566 64.1556 9.56904 14.9136 GPRESSAVG: 263000 -33.3567 35.1203 24.6458 24.6618 13.7587 27.5438 63.8715 9.58874 14.6525 TIMING: 263000 CPU: 687.967, 0.00259756/step Wall: 687.967, 0.00259756/step, 0.171006 hours remaining, 204.585938 MB of memory in use. ENERGY: 263000 544.7915 1735.0328 1753.7866 101.2004 -212048.8689 18103.4389 119.0692 0.0000 34618.6271 -155072.9225 300.2307 -189691.5496 -154981.5531 300.1152 -105.6754 -76.8971 563713.4644 -1.6343 -1.6485 PRESSURE: 264000 -275.865 108.92 -226.173 54.9893 -144.031 30.013 -67.5662 -0.545957 237.155 GPRESSURE: 264000 -225.544 102.844 -246.99 41.8154 -106.926 67.5047 -111.494 -7.5768 258.279 PRESSAVG: 264000 -25.9798 -3.70776 22.0239 21.9386 -5.52058 -5.38079 14.7802 -5.08667 15.8863 GPRESSAVG: 264000 -26.1273 -3.94998 21.887 22.0424 -5.62453 -5.4303 14.66 -5.05661 16.0103 TIMING: 264000 CPU: 690.557, 0.00259012/step Wall: 690.557, 0.00259012/step, 0.169797 hours remaining, 204.585938 MB of memory in use. ENERGY: 264000 587.1302 1741.6733 1761.6274 99.6576 -211995.2159 18328.3592 116.9862 0.0000 34620.9206 -154738.8612 300.2506 -189359.7818 -154642.4805 299.9021 -60.9138 -24.7302 562987.1781 -5.2047 -5.2472 LDB: ============= START OF LOAD BALANCING ============== 695.738 LDB: ============== END OF LOAD BALANCING =============== 695.738 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 695.74 LDB: ============= START OF LOAD BALANCING ============== 695.999 LDB: Largest compute 5841 load 0.017679 is 14.7% of average load 0.120195 LDB: Average compute 0.001339 is 1.1% of average load 0.120195 LDB: TIME 696.003 LOAD: AVG 0.120195 MAX 0.172271 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.598 MB LDB: TIME 696.003 LOAD: AVG 0.120195 MAX 0.172271 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.598 MB LDB: TIME 696.003 LOAD: AVG 0.120195 MAX 0.172271 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 696.005 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 696.009 PRESSURE: 265000 -52.3863 80.8383 -159.823 15.742 122.394 -41.7829 -271.961 -85.762 137.581 GPRESSURE: 265000 -51.1924 176.232 -169.422 83.2374 144.918 6.18532 -292.874 -8.78756 213.488 PRESSAVG: 265000 -10.7505 -2.50303 -24.4579 -10.6319 13.3091 -15.5017 -21.779 -16.1982 21.2064 GPRESSAVG: 265000 -10.7704 -2.6115 -24.363 -10.6403 13.2233 -15.7395 -21.5135 -16.299 21.1515 TIMING: 265000 CPU: 693.161, 0.00260354/step Wall: 693.161, 0.00260354/step, 0.169953 hours remaining, 204.632812 MB of memory in use. ENERGY: 265000 566.2734 1758.4383 1746.3884 95.9765 -212048.6940 18250.7199 110.3877 0.0000 34763.5994 -154756.9105 301.4880 -189520.5099 -154658.3999 300.8462 69.1962 102.4045 562821.5356 7.9216 7.8681 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 WRITING COORDINATES TO DCD FILE Equilibration.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 -147.181 38.9851 64.9551 52.0178 -13.7854 166.673 13.4016 163.711 -152.588 GPRESSURE: 266000 -80.6709 31.9878 23.0649 2.74581 -20.8684 149.8 100.408 267.045 -118.505 PRESSAVG: 266000 -0.795439 -20.8056 -5.67024 -32.8684 -49.6756 8.83656 -14.3936 10.7866 30.3371 GPRESSAVG: 266000 -1.11143 -20.3695 -5.25525 -32.9262 -49.4429 8.97854 -14.3973 11.0694 30.2516 TIMING: 266000 CPU: 695.846, 0.0026854/step Wall: 695.846, 0.0026854/step, 0.174551 hours remaining, 204.929688 MB of memory in use. ENERGY: 266000 586.8654 1757.7948 1767.8955 104.1570 -211921.9909 18098.7795 123.7737 0.0000 34663.9165 -154818.8086 300.6235 -189482.7251 -154722.0949 299.9133 -104.5180 -73.3481 562977.6683 -6.7113 -6.7676 PRESSURE: 267000 -258.826 38.4937 151.425 183.94 112.174 -25.5402 266.072 -28.3938 -115.046 GPRESSURE: 267000 -241.03 68.0474 152.276 179.917 143.802 43.8634 171.404 -15.1274 -75.0533 PRESSAVG: 267000 -13.7577 -14.9645 -9.51617 34.6348 -5.95149 17.6089 38.4841 12.0507 0.315626 GPRESSAVG: 267000 -13.5901 -14.9023 -9.26794 34.745 -6.07538 17.6061 37.6548 12.1392 0.361328 TIMING: 267000 CPU: 698.44, 0.0025935/step Wall: 698.44, 0.0025935/step, 0.167857 hours remaining, 204.972656 MB of memory in use. ENERGY: 267000 601.4758 1746.7045 1751.5745 96.5933 -211793.6401 17993.9613 113.2256 0.0000 34591.2883 -154898.8167 299.9936 -189490.1050 -154808.1966 300.3077 -87.2328 -57.4271 560144.1516 -6.4645 -6.4347 PRESSURE: 268000 8.18725 -104.942 -288.135 -199.975 100.098 -33.1589 -180.748 22.8122 -115.937 GPRESSURE: 268000 50.7946 -34.4897 -319.072 -213.647 195.187 37.7207 -194.182 -25.1373 -146.342 PRESSAVG: 268000 -28.7162 -9.3756 -5.89838 4.04501 18.9353 11.2981 27.3788 -5.09075 15.2551 GPRESSAVG: 268000 -28.6756 -9.43627 -6.16104 3.97448 18.8329 11.283 27.4864 -5.0928 15.1781 TIMING: 268000 CPU: 701.027, 0.00258752/step Wall: 701.027, 0.00258752/step, 0.166751 hours remaining, 204.972656 MB of memory in use. ENERGY: 268000 575.4016 1772.0710 1735.2157 92.7368 -212279.7002 18410.4176 107.5593 0.0000 34430.6372 -155155.6610 298.6003 -189586.2982 -155062.3121 299.8569 -2.5506 33.2134 562698.8286 1.8247 1.7785 LDB: ============= START OF LOAD BALANCING ============== 706.209 LDB: ============== END OF LOAD BALANCING =============== 706.209 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 706.211 LDB: ============= START OF LOAD BALANCING ============== 706.471 LDB: Largest compute 5841 load 0.017319 is 14.4% of average load 0.120069 LDB: Average compute 0.001342 is 1.1% of average load 0.120069 LDB: TIME 706.474 LOAD: AVG 0.120069 MAX 0.170338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.086 MB LDB: TIME 706.475 LOAD: AVG 0.120069 MAX 0.170338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.086 MB LDB: TIME 706.475 LOAD: AVG 0.120069 MAX 0.170338 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.086 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 706.477 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 706.481 PRESSURE: 269000 -45.7559 -83.3248 157.791 -149.735 -193.787 1.92541 166.169 16.3149 -98.5892 GPRESSURE: 269000 -20.3115 -130.505 185.485 -139.763 -123.403 -66.6243 166.901 9.92288 -103.594 PRESSAVG: 269000 20.3018 -24.163 2.24526 -8.38011 -10.6933 -3.87976 27.6655 -4.10136 10.9863 GPRESSAVG: 269000 20.3874 -24.4377 2.56501 -8.11337 -10.7314 -3.56693 27.9546 -4.36023 10.8793 TIMING: 269000 CPU: 703.631, 0.00260374/step Wall: 703.631, 0.00260374/step, 0.167074 hours remaining, 202.605469 MB of memory in use. ENERGY: 269000 592.9029 1724.5574 1768.1868 104.7678 -212263.4756 18003.8563 105.9740 0.0000 34697.3542 -155265.8762 300.9134 -189963.2304 -155168.9247 299.0349 -112.7108 -82.4362 560606.1517 6.8650 6.8451 PRESSURE: 270000 167.119 -20.0869 21.297 69.7079 -94.559 117.563 -12.4086 27.8495 -103.289 GPRESSURE: 270000 197.033 -21.9358 -12.5298 84.9547 -57.9486 112.854 85.1509 3.84142 -80.964 PRESSAVG: 270000 -36.446 -19.0915 5.0263 13.46 30.3721 8.49297 11.3852 15.0665 11.8258 GPRESSAVG: 270000 -36.4426 -19.4141 4.66539 13.4427 30.2522 8.2146 11.7408 14.992 12.0054 TIMING: 270000 CPU: 706.225, 0.00259383/step Wall: 706.225, 0.00259383/step, 0.165717 hours remaining, 202.808594 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: 270000 598.4499 1700.9569 1743.5566 104.7948 -212085.2601 18270.9579 113.1570 0.0000 34453.6792 -155099.7077 298.8002 -189553.3869 -155007.0560 299.1658 -10.2427 19.3735 562305.2867 1.9173 1.9383 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 WRITING COORDINATES TO DCD FILE Equilibration.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 249.566 -166.03 37.4077 -66.0768 -9.85797 -104.822 -98.0963 -124.476 -93.0023 GPRESSURE: 271000 380.075 -181.911 -0.500011 -51.5443 -21.2381 -115.023 -37.1012 -159.059 -110.988 PRESSAVG: 271000 5.93684 5.70306 -2.40144 -4.00863 -10.8223 7.55488 23.0087 17.2317 1.50843 GPRESSAVG: 271000 5.85856 5.85924 -2.30187 -4.18159 -10.8625 7.83694 22.6995 16.7999 1.63411 TIMING: 271000 CPU: 708.902, 0.00267749/step Wall: 708.902, 0.00267749/step, 0.170318 hours remaining, 202.808594 MB of memory in use. ENERGY: 271000 599.5771 1724.3867 1765.3666 90.5494 -212456.9941 18398.8428 124.9030 0.0000 34554.4018 -155198.9667 299.6737 -189753.3685 -155103.1607 299.4142 48.9018 82.6165 562557.7820 -1.1257 -1.1233 PRESSURE: 272000 134.43 -37.4752 -70.6318 79.9489 -183.984 132.544 13.9874 127.187 -106.842 GPRESSURE: 272000 170.654 43.8075 -18.497 2.23882 -134.018 148.282 0.257841 73.8341 -100.333 PRESSAVG: 272000 -11.4534 -12.6224 11.7162 -29.2084 -4.83907 14.1219 -39.9001 6.68337 29.8784 GPRESSAVG: 272000 -11.409 -12.6327 12.1198 -29.2753 -4.42242 13.9118 -40.0379 6.92253 29.5075 TIMING: 272000 CPU: 711.49, 0.0025871/step Wall: 711.49, 0.0025871/step, 0.16385 hours remaining, 202.808594 MB of memory in use. ENERGY: 272000 613.5371 1753.7033 1756.3966 95.0392 -212300.2380 18356.5514 104.6991 0.0000 34515.4179 -155104.8934 299.3356 -189620.3113 -155011.9008 299.8272 -52.1321 -21.2323 561474.6669 4.5287 4.5587 LDB: ============= START OF LOAD BALANCING ============== 716.671 LDB: ============== END OF LOAD BALANCING =============== 716.671 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 716.673 LDB: ============= START OF LOAD BALANCING ============== 716.932 LDB: Largest compute 5841 load 0.017682 is 14.7% of average load 0.120206 LDB: Average compute 0.001339 is 1.1% of average load 0.120206 LDB: TIME 716.936 LOAD: AVG 0.120206 MAX 0.172756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.828 MB LDB: TIME 716.936 LOAD: AVG 0.120206 MAX 0.172756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: TIME 716.936 LOAD: AVG 0.120206 MAX 0.172756 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.828 MB LDB: ============== END OF LOAD BALANCING =============== 716.938 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 716.943 PRESSURE: 273000 259.313 12.3893 -27.9146 36.9111 196.409 -72.6476 -1.61412 -87.0399 -115.958 GPRESSURE: 273000 256.463 -47.1108 2.40942 69.1404 245.802 -0.296411 -46.2495 -189.139 -74.563 PRESSAVG: 273000 8.55842 -1.19336 15.43 -0.415714 -35.8126 39.0254 -12.3321 33.3326 0.606294 GPRESSAVG: 273000 8.64141 -1.4531 14.6131 -0.293215 -35.9975 38.9962 -11.7373 33.786 0.728672 TIMING: 273000 CPU: 714.094, 0.00260472/step Wall: 714.094, 0.00260472/step, 0.164242 hours remaining, 204.273438 MB of memory in use. ENERGY: 273000 576.3673 1784.4430 1768.2878 103.6749 -212306.9391 18289.7488 122.4963 0.0000 34643.8045 -155018.1164 300.4490 -189661.9209 -154924.3934 299.5122 113.2547 142.5675 561429.9401 -8.8826 -8.8758 PRESSURE: 274000 2.90202 -67.1417 137.513 58.8608 170.298 -129.343 134.507 -204.221 208.005 GPRESSURE: 274000 7.79142 4.24818 35.4412 97.9807 247.138 -17.4514 148.578 -231.004 224.981 PRESSAVG: 274000 21.2085 13.4667 -12.0172 25.9259 -7.14297 -24.671 23.7509 -7.66364 -11.8884 GPRESSAVG: 274000 20.9588 13.8636 -12.1395 25.8282 -6.87721 -24.7136 23.6356 -7.48057 -11.9507 TIMING: 274000 CPU: 716.688, 0.0025942/step Wall: 716.688, 0.0025942/step, 0.162858 hours remaining, 204.273438 MB of memory in use. ENERGY: 274000 574.7888 1772.9554 1761.8482 109.3182 -212167.2560 18234.5538 111.4440 0.0000 34713.8648 -154888.4829 301.0566 -189602.3476 -154803.5055 300.0093 127.0684 159.9701 561728.5532 0.7257 0.7103 PRESSURE: 275000 26.3353 -96.9443 -194.804 -126.414 -74.5221 -107.098 -243.366 -239.126 -378.131 GPRESSURE: 275000 66.8287 -96.1047 -261.681 -96.4325 -76.0277 -78.1305 -197.328 -259.165 -321.985 PRESSAVG: 275000 -16.7558 30.1071 -21.1012 -0.650837 17.1901 -13.5804 -30.9561 -2.32575 -3.02619 GPRESSAVG: 275000 -16.4606 29.5895 -20.6136 -0.509997 16.9305 -13.7611 -31.1682 -2.36304 -3.15984 TIMING: 275000 CPU: 719.283, 0.00259442/step Wall: 719.283, 0.00259442/step, 0.162151 hours remaining, 204.273438 MB of memory in use. ENERGY: 275000 616.0197 1733.7761 1742.4801 100.0503 -212126.3509 18032.2880 124.9614 0.0000 34892.4193 -154884.3560 302.6052 -189776.7753 -154783.6140 300.7683 -142.1061 -110.3946 561806.0330 -0.8640 -0.8967 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 275000 WRITING COORDINATES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 275000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 276000 78.0158 -57.6735 -44.0398 -86.0509 21.0405 101.222 20.4389 152.393 -174.448 GPRESSURE: 276000 97.3936 -80.9548 -78.4261 18.9333 109.285 61.0983 85.7134 127.283 -192.864 PRESSAVG: 276000 67.1208 33.7188 -1.82183 26.3257 23.7217 -14.7813 2.70469 -4.89453 -86.849 GPRESSAVG: 276000 67.1182 33.8936 -1.96703 26.4782 23.482 -14.4562 2.36114 -4.75592 -86.7351 TIMING: 276000 CPU: 721.892, 0.00260921/step Wall: 721.892, 0.00260921/step, 0.162351 hours remaining, 204.398438 MB of memory in use. ENERGY: 276000 624.3919 1739.7791 1748.9769 90.7330 -212671.4946 18569.3609 112.5497 0.0000 34678.0267 -155107.6764 300.7458 -189785.7031 -155017.5371 300.2135 -25.1306 4.6049 562033.1945 1.3312 1.2884 LDB: ============= START OF LOAD BALANCING ============== 727.07 LDB: ============== END OF LOAD BALANCING =============== 727.071 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 727.072 LDB: ============= START OF LOAD BALANCING ============== 727.331 LDB: Largest compute 5841 load 0.018076 is 15.0% of average load 0.120151 LDB: Average compute 0.001340 is 1.1% of average load 0.120151 LDB: TIME 727.335 LOAD: AVG 0.120151 MAX 0.171772 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.707 MB LDB: TIME 727.335 LOAD: AVG 0.120151 MAX 0.171772 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.707 MB LDB: TIME 727.335 LOAD: AVG 0.120151 MAX 0.171772 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.707 MB LDB: ============== END OF LOAD BALANCING =============== 727.337 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 727.342 PRESSURE: 277000 143.674 171.264 -46.8283 111.215 -169.71 -10.4275 -50.613 -45.3975 -68.7274 GPRESSURE: 277000 225.896 217.583 -66.2349 48.1424 -152.355 34.3152 -70.6633 -123.863 -64.6768 PRESSAVG: 277000 34.6421 -5.78854 -11.04 -24.6352 15.0591 21.3214 -3.74305 17.0973 -46.7969 GPRESSAVG: 277000 34.6453 -5.95463 -11.1374 -24.655 15.5235 21.3795 -3.00291 17.0314 -47.0559 TIMING: 277000 CPU: 724.493, 0.00260104/step Wall: 724.493, 0.00260104/step, 0.16112 hours remaining, 204.070312 MB of memory in use. ENERGY: 277000 585.1418 1754.3126 1752.5330 89.9085 -212359.5239 18504.1589 109.5185 0.0000 34312.9275 -155251.0232 297.5795 -189563.9507 -155155.3131 299.3197 -31.5878 2.9547 562913.5870 0.9681 1.0376 PRESSURE: 278000 36.0928 -16.1086 -343.095 86.8652 80.7014 234.247 -368.377 158.294 -318.291 GPRESSURE: 278000 39.263 14.3066 -381.276 31.1152 90.2802 114.558 -369.545 234.752 -235.56 PRESSAVG: 278000 -2.53878 2.81359 0.504309 -21.5024 -5.67101 -0.827407 -0.0772535 -1.56561 3.97251 GPRESSAVG: 278000 -2.43463 3.15984 0.64564 -21.9185 -5.96749 -0.991602 -0.441698 -1.70474 4.0324 TIMING: 278000 CPU: 727.083, 0.00259035/step Wall: 727.083, 0.00259035/step, 0.159738 hours remaining, 204.070312 MB of memory in use. ENERGY: 278000 577.7142 1684.2646 1762.0652 105.2787 -212511.4539 18200.6826 121.0411 0.0000 34509.3657 -155551.0419 299.2831 -190060.4075 -155459.1032 298.7410 -67.1655 -35.3388 562493.9783 -1.4124 -1.4566 PRESSURE: 279000 6.43548 156.636 -28.4243 170.079 -164.463 -86.8141 -20.5602 3.66709 189.667 GPRESSURE: 279000 -40.6386 165.066 59.0256 154.093 -85.2118 -32.2418 -110.989 -45.4668 233.841 PRESSAVG: 279000 1.73794 -2.47586 -15.4182 3.06344 -9.36875 25.2883 -37.8553 18.1182 4.00432 GPRESSAVG: 279000 1.53904 -2.43113 -16.0251 3.28987 -9.14868 25.3774 -37.0985 18.214 4.1225 TIMING: 279000 CPU: 729.679, 0.00259572/step Wall: 729.679, 0.00259572/step, 0.159348 hours remaining, 204.070312 MB of memory in use. ENERGY: 279000 579.2281 1745.8123 1752.3778 101.5033 -212482.8279 18244.6199 113.5098 0.0000 34445.7446 -155500.0321 298.7314 -189945.7767 -155403.2561 298.5936 10.5463 35.9967 562700.5437 -1.2088 -1.1624 WRITING COORDINATES TO DCD FILE Equilibration.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 -302.927 -114.474 141.913 -36.2224 141.703 57.1073 128.31 191.46 381.248 GPRESSURE: 280000 -254.256 -16.2256 104.536 -56.2468 172.984 124.984 160.098 120.306 396.095 PRESSAVG: 280000 18.1165 9.87387 -12.9601 5.08341 -2.1997 -1.77611 -21.9757 14.161 -14.2224 GPRESSAVG: 280000 18.1235 9.45563 -12.5033 4.88905 -2.26194 -1.6317 -22.2423 14.2396 -14.2187 TIMING: 280000 CPU: 732.382, 0.00270269/step Wall: 732.382, 0.00270269/step, 0.165164 hours remaining, 204.070312 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: 280000 601.2862 1733.9440 1753.6617 100.3583 -212989.6232 18576.8332 124.8379 0.0000 34308.7860 -155789.9158 297.5436 -190098.7018 -155710.6035 298.2800 73.3415 104.9411 561067.9404 0.5648 0.5476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 LDB: ============= START OF LOAD BALANCING ============== 737.571 LDB: ============== END OF LOAD BALANCING =============== 737.571 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 737.573 LDB: ============= START OF LOAD BALANCING ============== 737.835 LDB: Largest compute 5841 load 0.017559 is 14.6% of average load 0.120220 LDB: Average compute 0.001343 is 1.1% of average load 0.120220 LDB: TIME 737.838 LOAD: AVG 0.12022 MAX 0.171374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.32 MB LDB: TIME 737.838 LOAD: AVG 0.12022 MAX 0.171374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.523 MB LDB: TIME 737.839 LOAD: AVG 0.12022 MAX 0.171374 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 737.841 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 737.845 PRESSURE: 281000 60.2396 28.0036 -87.5739 166.063 -190.214 -53.078 -85.0467 -46.5237 -91.3766 GPRESSURE: 281000 149.698 0.268976 -38.4778 218.502 -157.628 -132.965 -134.34 -53.6891 -130.811 PRESSAVG: 281000 -10.7965 25.8355 -26.6946 -18.1185 16.2106 5.96194 -9.73518 3.43414 14.285 GPRESSAVG: 281000 -10.5802 26.0529 -26.3757 -18.2729 16.0589 6.17437 -9.68114 3.57784 14.3454 TIMING: 281000 CPU: 735.005, 0.00262299/step Wall: 735.005, 0.00262299/step, 0.159565 hours remaining, 203.832031 MB of memory in use. ENERGY: 281000 585.4340 1742.1383 1751.0988 87.6038 -212193.6046 18190.6810 118.2401 0.0000 34467.6671 -155250.7417 298.9215 -189718.4087 -155152.1647 298.7663 -73.7836 -46.2470 561342.5194 6.5664 6.6080 PRESSURE: 282000 -433.076 22.4236 182.604 160.634 -354.611 -151.372 149.127 -104.339 -275.664 GPRESSURE: 282000 -367.352 73.5292 189.899 110.456 -321.22 -213.852 164.303 -49.343 -274.777 PRESSAVG: 282000 -14.232 -25.002 -6.56025 4.4022 8.9135 5.5561 20.267 3.19712 3.86841 GPRESSAVG: 282000 -14.5456 -25.3355 -6.64895 4.30762 9.02248 5.15457 20.7252 3.37017 4.08382 TIMING: 282000 CPU: 737.601, 0.00259654/step Wall: 737.601, 0.00259654/step, 0.157235 hours remaining, 204.273438 MB of memory in use. ENERGY: 282000 557.2186 1736.4458 1750.6835 96.1046 -211857.3058 17835.0045 108.0342 0.0000 34253.3990 -155520.4157 297.0632 -189773.8146 -155426.2531 298.8057 -354.4504 -321.1165 563066.2843 -0.4834 -0.4798 PRESSURE: 283000 -266.456 -204.621 11.3593 -217.526 -109.403 -171.296 56.9485 -170.064 -108.024 GPRESSURE: 283000 -250.483 -236.148 -30.6363 -208.567 -48.4803 -174.718 97.3626 -182.706 -92.2036 PRESSAVG: 283000 -61.7152 0.94006 -3.14305 0.460795 51.8327 -8.50879 -33.0057 -2.99775 22.9097 GPRESSAVG: 283000 -61.3219 1.20177 -2.88737 0.679945 51.626 -8.51704 -33.5552 -3.11287 22.743 TIMING: 283000 CPU: 740.196, 0.00259452/step Wall: 740.196, 0.00259452/step, 0.156392 hours remaining, 204.273438 MB of memory in use. ENERGY: 283000 542.4118 1713.1719 1759.5340 101.8558 -212660.6112 18143.2690 117.5307 0.0000 34232.2643 -156050.5737 296.8799 -190282.8379 -155955.9494 297.8458 -161.2943 -130.3888 561971.5233 4.3424 4.3490 PRESSURE: 284000 122.596 79.8261 71.6133 56.16 -93.995 -127.15 13.8678 -91.5056 65.7414 GPRESSURE: 284000 159.331 85.4632 4.2451 -10.2006 -46.1411 -197.158 24.508 -46.224 103.979 PRESSAVG: 284000 1.48244 -1.24639 -6.86159 24.7514 -23.7339 -1.61342 -16.4364 13.8386 30.9843 GPRESSAVG: 284000 1.00882 -1.07491 -7.14388 24.8074 -23.2689 -1.12277 -16.2231 13.9148 31.1795 TIMING: 284000 CPU: 742.789, 0.00259332/step Wall: 742.789, 0.00259332/step, 0.155599 hours remaining, 204.273438 MB of memory in use. ENERGY: 284000 575.5133 1718.7293 1751.1173 92.2762 -213105.0231 18423.0693 116.6432 0.0000 34480.9461 -155946.7284 299.0366 -190427.6744 -155852.4464 297.5443 31.4476 72.3898 559341.4522 2.9110 2.9732 LDB: ============= START OF LOAD BALANCING ============== 747.97 LDB: ============== END OF LOAD BALANCING =============== 747.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 747.971 LDB: ============= START OF LOAD BALANCING ============== 748.231 LDB: Largest compute 5788 load 0.017530 is 14.6% of average load 0.120210 LDB: Average compute 0.001340 is 1.1% of average load 0.120210 LDB: TIME 748.235 LOAD: AVG 0.12021 MAX 0.172554 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.07 MB LDB: TIME 748.236 LOAD: AVG 0.12021 MAX 0.172554 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.273 MB LDB: TIME 748.236 LOAD: AVG 0.12021 MAX 0.172554 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.273 MB LDB: ============== END OF LOAD BALANCING =============== 748.238 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 748.242 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES PRESSURE: 285000 -117.652 19.3654 25.2092 -0.932739 -56.8732 121.237 108.568 1.88685 -272.255 GPRESSURE: 285000 -140.07 57.9387 -9.20518 -83.9948 6.07285 155.476 78.4129 -27.4587 -205.85 PRESSAVG: 285000 -17.2054 -6.84513 -23.5424 21.7167 3.18439 -1.90769 -26.1854 -1.77418 17.0305 GPRESSAVG: 285000 -17.0388 -7.20109 -23.5742 21.9597 3.0994 -2.27684 -26.1041 -1.8436 16.9343 TIMING: 285000 CPU: 745.485, 0.00269588/step Wall: 745.485, 0.00269588/step, 0.161004 hours remaining, 204.785156 MB of memory in use. ENERGY: 285000 615.6101 1722.1239 1751.4984 105.2005 -212593.2113 18224.0346 124.8679 0.0000 34150.6168 -155899.2591 296.1719 -190049.8759 -155807.3388 297.2500 -148.9267 -113.2822 561495.6260 1.0032 0.9983 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286000 88.0092 -275.633 26.4303 -289.404 -81.9884 2.84059 109.825 -10.1582 -0.385668 GPRESSURE: 286000 95.8143 -302.777 32.9558 -237.717 -18.7788 -15.2546 29.6391 -27.5066 20.6343 PRESSAVG: 286000 12.8557 -36.7152 -3.66136 -26.4186 -13.395 14.4322 -7.3536 3.6513 -5.50072 GPRESSAVG: 286000 12.7405 -36.718 -3.4183 -26.658 -13.6039 14.2855 -7.65865 3.81421 -5.32001 TIMING: 286000 CPU: 748.079, 0.00259408/step Wall: 748.079, 0.00259408/step, 0.154203 hours remaining, 204.785156 MB of memory in use. ENERGY: 286000 571.0073 1727.5987 1740.4980 101.7968 -212819.2914 18353.5174 104.1664 0.0000 34441.1809 -155779.5259 298.6918 -190220.7068 -155689.0391 297.7312 1.8784 32.5566 561180.0472 -2.0133 -2.0611 PRESSURE: 287000 -104.598 -23.0445 11.1801 -91.364 281.183 158.949 -33.1323 135.898 -47.819 GPRESSURE: 287000 -124.115 -9.86692 11.7412 -123.227 319.487 147.588 -69.9101 169.741 41.5898 PRESSAVG: 287000 20.1054 8.91182 -31.412 -15.2361 4.58758 -2.22724 -8.4083 7.44856 -9.72891 GPRESSAVG: 287000 20.1106 9.02421 -31.684 -15.5061 4.67208 -1.84737 -8.30671 7.00799 -9.79978 TIMING: 287000 CPU: 750.672, 0.00259257/step Wall: 750.672, 0.00259257/step, 0.153394 hours remaining, 204.785156 MB of memory in use. ENERGY: 287000 571.4446 1731.6102 1743.2349 101.5826 -212394.1458 18196.2140 111.7332 0.0000 34579.5430 -155358.7833 299.8917 -189938.3263 -155267.4705 297.9641 42.9221 78.9872 561661.6276 4.9880 4.9943 PRESSURE: 288000 -251.632 -87.226 -70.8024 -159.948 -309.466 0.455422 -98.7597 29.9866 -112.229 GPRESSURE: 288000 -295.646 -89.1723 -148.341 -161.578 -212.876 4.42095 -85.8453 91.6332 -64.309 PRESSAVG: 288000 -6.98489 31.7538 -17.4451 36.5759 7.60306 -9.75254 11.3402 27.7025 5.1629 GPRESSAVG: 288000 -7.23062 31.6398 -17.0398 37.265 7.90718 -10.0374 11.1926 28.3197 5.05044 TIMING: 288000 CPU: 753.266, 0.00259427/step Wall: 753.266, 0.00259427/step, 0.152774 hours remaining, 204.785156 MB of memory in use. ENERGY: 288000 610.3427 1710.9718 1785.1386 99.1426 -211500.1050 17708.3164 116.0317 0.0000 34188.3425 -155281.8188 296.4990 -189470.1613 -155192.9602 299.5932 -224.4427 -190.9437 560797.0845 1.9270 1.9090 LDB: ============= START OF LOAD BALANCING ============== 758.444 LDB: ============== END OF LOAD BALANCING =============== 758.445 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 758.446 LDB: ============= START OF LOAD BALANCING ============== 758.706 LDB: Largest compute 5841 load 0.017553 is 14.6% of average load 0.120121 LDB: Average compute 0.001341 is 1.1% of average load 0.120121 LDB: TIME 758.71 LOAD: AVG 0.120121 MAX 0.171101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.781 MB LDB: TIME 758.71 LOAD: AVG 0.120121 MAX 0.171101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.855 MB LDB: TIME 758.71 LOAD: AVG 0.120121 MAX 0.171101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.855 MB LDB: ============== END OF LOAD BALANCING =============== 758.712 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 758.716 PRESSURE: 289000 -58.4426 10.9199 -164.485 82.9738 -90.6707 -89.7107 -84.7111 -39.2094 11.0007 GPRESSURE: 289000 -12.368 18.2525 -216.428 107.335 -32.7648 -77.2336 -9.54198 -9.16135 4.42126 PRESSAVG: 289000 -52.366 33.7882 -20.7003 10.2237 40.4419 28.1545 -13.1081 22.304 33.154 GPRESSAVG: 289000 -52.2294 34.2037 -20.878 9.96136 40.2858 28.4261 -13.0913 22.0209 33.3246 TIMING: 289000 CPU: 755.871, 0.00260505/step Wall: 755.871, 0.00260505/step, 0.152685 hours remaining, 203.992188 MB of memory in use. ENERGY: 289000 602.0362 1745.0386 1760.8702 100.6447 -212570.7182 18308.4450 116.1951 0.0000 34684.0073 -155253.4811 300.7977 -189937.4884 -155163.4322 299.3489 -46.0375 -13.5705 561920.1890 7.0767 7.1270 PRESSURE: 290000 -201.685 -97.4903 -123.972 -58.2616 -315.365 101.691 -286.656 138.427 -107.324 GPRESSURE: 290000 -137.245 -59.2026 -171.939 2.27371 -256.422 174.038 -237.673 69.9298 -122.039 PRESSAVG: 290000 -29.4062 20.348 -7.46832 90.0571 -14.7686 0.785947 -38.1807 23.6798 40.5676 GPRESSAVG: 290000 -29.1112 20.0644 -7.65284 90.2665 -14.6859 0.674931 -38.167 23.5427 40.4907 TIMING: 290000 CPU: 758.472, 0.00260112/step Wall: 758.472, 0.00260112/step, 0.151732 hours remaining, 204.121094 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: 290000 608.8088 1726.7690 1759.4281 110.5298 -212136.3700 18051.4939 117.6657 0.0000 34521.0601 -155240.6147 299.3845 -189761.6748 -155152.9907 298.9497 -208.1248 -171.9021 563669.3227 -1.2024 -1.1021 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 WRITING COORDINATES TO DCD FILE Equilibration.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 450.949 -46.2295 -61.1815 -60.5892 -31.2665 38.5157 38.3622 -20.0205 -128.085 GPRESSURE: 291000 473.334 -46.944 -30.8376 -15.654 -6.60424 6.70363 -9.55225 54.2891 -84.6197 PRESSAVG: 291000 -0.529447 -3.56827 26.7441 -31.655 -24.9406 -34.7466 52.4054 -30.4921 23.7537 GPRESSAVG: 291000 -0.538462 -3.70017 26.935 -31.6244 -24.8797 -34.7176 52.6606 -30.4643 23.6566 TIMING: 291000 CPU: 761.166, 0.00269418/step Wall: 761.166, 0.00269418/step, 0.156412 hours remaining, 204.121094 MB of memory in use. ENERGY: 291000 549.5998 1754.8236 1789.5449 109.5343 -212556.5068 18504.1552 106.0653 0.0000 34302.8955 -155439.8881 297.4925 -189742.7836 -155351.0739 299.0529 97.1989 127.3699 562906.8404 -0.5721 -0.5872 PRESSURE: 292000 54.8186 -30.9468 160.389 43.4884 -233.807 -21.9009 133.993 57.2761 164.32 GPRESSURE: 292000 84.2381 -36.312 103.682 -104.744 -238.457 53.0493 93.1056 74.2004 233.344 PRESSAVG: 292000 16.2075 2.58622 4.44843 32.8791 -34.2149 6.09782 41.0011 22.8365 31.9612 GPRESSAVG: 292000 16.1176 2.61732 4.29792 32.4121 -34.086 6.56537 41.0308 22.9868 31.8993 TIMING: 292000 CPU: 763.766, 0.00259984/step Wall: 763.766, 0.00259984/step, 0.150213 hours remaining, 204.320312 MB of memory in use. ENERGY: 292000 603.8142 1732.3564 1758.5388 98.9986 -212409.1640 18239.4737 114.2350 0.0000 34314.5560 -155547.1914 297.5936 -189861.7473 -155450.0767 298.6808 -4.8892 26.3752 562514.0972 4.6512 4.6437 LDB: ============= START OF LOAD BALANCING ============== 768.949 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 768.949 LDB: =============== DONE WITH MIGRATION ================ 768.951 LDB: ============= START OF LOAD BALANCING ============== 769.212 LDB: Largest compute 5788 load 0.017607 is 14.7% of average load 0.120147 LDB: Average compute 0.001341 is 1.1% of average load 0.120147 LDB: TIME 769.215 LOAD: AVG 0.120147 MAX 0.173284 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.012 MB LDB: TIME 769.216 LOAD: AVG 0.120147 MAX 0.173284 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.016 MB LDB: TIME 769.216 LOAD: AVG 0.120147 MAX 0.173284 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.016 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 769.218 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 769.222 PRESSURE: 293000 -463.469 76.7157 -1.3811 -71.0154 -136.606 14.4844 -6.57016 10.8538 -185.681 GPRESSURE: 293000 -423.238 122.862 -35.2444 -73.192 -99.1011 -13.5446 55.4621 37.8388 -156.459 PRESSAVG: 293000 -19.4709 23.4703 33.3765 30.7313 1.7916 5.43524 20.7654 -0.584548 -0.166387 GPRESSAVG: 293000 -19.2767 23.9895 33.2039 30.9381 1.54556 5.02688 21.019 -0.666923 -0.0294801 TIMING: 293000 CPU: 766.377, 0.00261037/step Wall: 766.377, 0.00261037/step, 0.150096 hours remaining, 205.031250 MB of memory in use. ENERGY: 293000 569.6027 1800.3795 1769.3572 98.8033 -212420.3994 18013.6056 104.2053 0.0000 34402.3639 -155662.0820 298.3551 -190064.4459 -155559.8514 298.5545 -261.9187 -226.2659 562885.6939 -5.9486 -5.9202 PRESSURE: 294000 -106.337 -62.4984 113.621 -19.614 -36.6908 150.636 270.009 78.4179 46.201 GPRESSURE: 294000 -9.58643 -55.9359 102.657 -10.0084 -36.5651 179.085 236.313 87.0012 56.8318 PRESSAVG: 294000 13.8188 20.6106 30.8108 20.8723 11.2924 6.63176 -19.943 -15.1627 -31.504 GPRESSAVG: 294000 13.6096 20.2285 30.8648 20.973 11.4229 6.87962 -20.2703 -15.0753 -31.3666 TIMING: 294000 CPU: 768.974, 0.00259691/step Wall: 768.974, 0.00259691/step, 0.148601 hours remaining, 205.031250 MB of memory in use. ENERGY: 294000 570.0734 1771.1320 1756.0548 110.4722 -212216.3729 18138.0014 107.8223 0.0000 34378.7459 -155384.0709 298.1503 -189762.8168 -155289.7990 298.6211 -32.2757 3.5601 561997.1818 -2.1310 -2.1114 WRITING COORDINATES TO DCD FILE Equilibration.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 -13.6588 -18.6545 -61.3124 -84.7506 -128.482 23.5104 -46.5201 53.9819 -182.09 GPRESSURE: 295000 -50.18 36.8854 -68.184 -95.7403 -54.6501 -0.818991 -137.241 51.8035 -115.202 PRESSAVG: 295000 8.58055 -8.65615 -3.19539 -27.4683 -1.78786 -8.39351 -36.6691 8.83795 -4.30853 GPRESSAVG: 295000 8.53947 -8.92406 -3.34008 -27.6445 -1.68629 -8.64139 -36.3947 8.70406 -4.25361 TIMING: 295000 CPU: 771.656, 0.00268211/step Wall: 771.656, 0.00268211/step, 0.152731 hours remaining, 205.031250 MB of memory in use. ENERGY: 295000 565.2542 1758.7353 1738.4729 115.2623 -212105.2316 18107.7722 119.0746 0.0000 34539.8442 -155160.8158 299.5474 -189700.6601 -155067.4742 298.9030 -108.0771 -73.3442 561954.2795 0.8281 0.8665 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 PRESSURE: 296000 242.163 17.397 3.15857 68.3977 130.089 34.4671 41.0823 55.0529 330.73 GPRESSURE: 296000 249.604 42.2801 -54.8056 -3.03977 203.799 -3.26098 68.7967 50.2971 359.267 PRESSAVG: 296000 -14.2973 7.97795 -13.8779 1.3387 2.05565 21.6802 -39.5177 22.2843 10.6743 GPRESSAVG: 296000 -14.3765 8.09083 -13.7147 1.46191 1.90606 21.5301 -39.6308 22.1681 11.1009 TIMING: 296000 CPU: 774.248, 0.00259248/step Wall: 774.248, 0.00259248/step, 0.146907 hours remaining, 205.031250 MB of memory in use. ENERGY: 296000 549.0887 1788.5414 1744.3691 85.9817 -212554.6912 18492.3660 114.1277 0.0000 34520.3590 -155259.8576 299.3785 -189780.2166 -155163.2069 299.5197 234.3274 270.8901 559327.0421 -0.5224 -0.4565 LDB: ============= START OF LOAD BALANCING ============== 779.429 LDB: ============== END OF LOAD BALANCING =============== 779.429 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 779.431 LDB: ============= START OF LOAD BALANCING ============== 779.691 LDB: Largest compute 5841 load 0.018104 is 15.1% of average load 0.120091 LDB: Average compute 0.001344 is 1.1% of average load 0.120091 LDB: TIME 779.695 LOAD: AVG 0.120091 MAX 0.173267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.027 MB LDB: TIME 779.695 LOAD: AVG 0.120091 MAX 0.173267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: TIME 779.695 LOAD: AVG 0.120091 MAX 0.173267 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.102 MB LDB: ============== END OF LOAD BALANCING =============== 779.697 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 779.701 PRESSURE: 297000 7.3834 -124.758 32.6813 -141.765 43.8413 44.7855 70.7878 34.9667 -126.939 GPRESSURE: 297000 62.9395 -117.23 53.8883 -241.444 88.0061 151.344 -15.4494 22.98 -120.192 PRESSAVG: 297000 -0.641644 7.79655 -26.8744 23.2609 10.5177 29.1883 25.053 16.8038 -7.20657 GPRESSAVG: 297000 -0.590618 8.14936 -27.2077 23.1845 10.4641 29.4667 24.9753 16.5005 -7.22404 TIMING: 297000 CPU: 776.852, 0.00260374/step Wall: 776.852, 0.00260374/step, 0.146822 hours remaining, 204.093750 MB of memory in use. ENERGY: 297000 613.5831 1765.2260 1756.4539 106.0254 -212444.9226 18320.4488 112.6690 0.0000 34655.7029 -155114.8134 300.5522 -189770.5163 -155020.5424 299.9565 -25.2381 10.2513 560203.9257 0.8898 0.8831 PRESSURE: 298000 -146.726 -54.731 -72.9472 -80.6828 171.578 37.582 42.4585 89.6708 -177.085 GPRESSURE: 298000 -116.495 -110.207 23.9002 -190 171.145 -7.1889 -50.8074 100.777 -104.16 PRESSAVG: 298000 26.0454 27.7102 -25.2925 32.0908 -9.83453 23.8265 2.40062 23.4126 -8.6245 GPRESSAVG: 298000 26.0146 27.4582 -25.0629 32.0976 -9.64642 23.752 2.12585 23.5184 -8.87627 TIMING: 298000 CPU: 779.449, 0.00259718/step Wall: 779.449, 0.00259718/step, 0.145731 hours remaining, 204.296875 MB of memory in use. ENERGY: 298000 592.0173 1766.4057 1746.3523 100.4755 -212305.1163 18108.6085 108.2147 0.0000 34549.4016 -155333.6406 299.6303 -189883.0423 -155239.5391 299.6357 -50.7445 -16.5033 561174.3456 2.5288 2.4973 PRESSURE: 299000 55.4865 103.377 9.33224 168.711 318.925 -110.731 -90.2089 32.4413 -70.9472 GPRESSURE: 299000 107.815 30.439 -41.9852 182.149 320.883 -104.711 -74.8828 6.04689 -33.7885 PRESSAVG: 299000 1.3748 -14.7819 -21.1533 -2.29538 -11.5631 -10.3003 2.92281 7.11809 18.9612 GPRESSAVG: 299000 1.14264 -14.7955 -21.0738 -2.1489 -11.7411 -10.3802 3.15308 7.06129 19.1943 TIMING: 299000 CPU: 782.041, 0.00259151/step Wall: 782.041, 0.00259151/step, 0.144693 hours remaining, 204.296875 MB of memory in use. ENERGY: 299000 563.9698 1746.2105 1746.8239 94.7148 -212537.2354 18530.1785 105.1344 0.0000 34621.3746 -155128.8289 300.2545 -189750.2035 -155040.2914 299.3817 101.1548 131.6366 562258.5726 2.9243 2.8653 PRESSURE: 300000 55.2633 -34.3008 22.098 -127.024 77.5645 -117.054 -69.19 -41.3038 85.9881 GPRESSURE: 300000 85.141 -23.3112 38.7682 -15.992 119.026 -118.74 -64.2438 -67.9299 110.406 PRESSAVG: 300000 -4.0412 46.9549 35.1335 46.8413 14.2776 -21.0058 19.6755 -3.36079 -12.9088 GPRESSAVG: 300000 -4.05056 47.4481 34.8596 46.6331 14.3373 -21.1258 19.6756 -3.17564 -13.124 TIMING: 300000 CPU: 784.635, 0.0025942/step Wall: 784.635, 0.0025942/step, 0.144122 hours remaining, 204.296875 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: 300000 611.4879 1766.8210 1763.6834 106.0448 -212603.6692 18454.4765 114.4725 0.0000 34638.6265 -155148.0567 300.4041 -189786.6831 -155053.2612 299.4238 72.9386 104.8577 562190.4975 -0.8908 -0.9458 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 300000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 300000 WRITING COORDINATES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 300000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 790.36 LDB: ============== END OF LOAD BALANCING =============== 790.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 790.362 LDB: ============= START OF LOAD BALANCING ============== 790.621 LDB: Largest compute 5841 load 0.018053 is 15.0% of average load 0.120189 LDB: Average compute 0.001340 is 1.1% of average load 0.120189 LDB: TIME 790.625 LOAD: AVG 0.120189 MAX 0.172918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.098 MB LDB: TIME 790.626 LOAD: AVG 0.120189 MAX 0.172918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.117 MB LDB: TIME 790.626 LOAD: AVG 0.120189 MAX 0.172918 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.117 MB LDB: ============== END OF LOAD BALANCING =============== 790.628 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 790.632 PRESSURE: 301000 -175.663 -169.299 -36.929 -213.686 22.718 122.177 -107.517 227.316 -23.187 GPRESSURE: 301000 -202.77 -173.822 -90.1504 -177.023 102.633 70.6437 9.42092 231.724 22.4395 PRESSAVG: 301000 -4.5138 6.50848 -8.59491 -3.58 30.9109 -8.68834 -4.33279 5.48687 -22.333 GPRESSAVG: 301000 -4.38567 6.79769 -8.5958 -3.26556 31.0721 -8.38422 -4.27826 5.49552 -22.5131 TIMING: 301000 CPU: 787.788, 0.00315346/step Wall: 787.788, 0.00315346/step, 0.174316 hours remaining, 203.945312 MB of memory in use. ENERGY: 301000 575.7273 1805.7139 1754.0208 104.8774 -212686.1857 18256.5517 111.3845 0.0000 34608.1406 -155469.7696 300.1397 -190077.9102 -155372.4634 298.6248 -58.7105 -25.8992 561208.6613 1.3547 1.3911 PRESSURE: 302000 -68.738 17.5999 129.795 55.8063 109.294 -111.708 124.641 -117.681 -92.8555 GPRESSURE: 302000 -72.212 42.388 88.4947 -45.2586 175.679 -172.235 183.714 6.26383 -56.5494 PRESSAVG: 302000 13.8329 -4.58651 17.2937 -28.6461 11.6332 8.52713 -13.4435 36.0084 -17.5697 GPRESSAVG: 302000 13.9344 -4.56222 16.9002 -29.2708 11.5643 8.58604 -13.1132 35.666 -17.6161 TIMING: 302000 CPU: 790.377, 0.00258924/step Wall: 790.377, 0.00258924/step, 0.142408 hours remaining, 204.148438 MB of memory in use. ENERGY: 302000 600.1129 1777.9416 1766.2024 110.0021 -212309.6775 18213.4121 110.4133 0.0000 34405.9550 -155325.6381 298.3863 -189731.5931 -155233.4595 298.8375 -17.4330 15.6393 560873.6423 2.6321 2.6275 PRESSURE: 303000 140.553 -1.62221 -27.2396 36.6046 -3.34043 40.1694 31.2616 25.4483 -108.274 GPRESSURE: 303000 170.777 53.3855 -72.9917 38.8937 53.306 -11.6107 17.8542 -12.1104 -101.95 PRESSAVG: 303000 18.5949 -9.7528 20.3565 -47.4053 -42.9749 9.38616 -12.5777 37.0847 17.6687 GPRESSAVG: 303000 18.6788 -10.0281 20.6274 -46.8963 -42.8384 9.24778 -12.9833 37.6188 17.5673 TIMING: 303000 CPU: 792.965, 0.00258755/step Wall: 792.965, 0.00258755/step, 0.141597 hours remaining, 204.148438 MB of memory in use. ENERGY: 303000 620.9582 1730.6000 1754.5504 93.8041 -212422.6215 18449.6905 117.2819 0.0000 34603.9716 -155051.7646 300.1036 -189655.7363 -154959.3577 299.4387 9.6462 40.7111 563425.0935 -2.2371 -2.1974 PRESSURE: 304000 -89.9724 -124.657 -198.919 -115.366 -320.903 28.8376 -121.74 19.9932 81.8994 GPRESSURE: 304000 -127.925 -128.978 -143.082 -127.672 -270.215 91.5862 -104.219 26.054 160.601 PRESSAVG: 304000 45.6775 -8.94375 5.24545 -19.9336 -15.1726 1.3839 -18.345 -13.6981 -29.5269 GPRESSAVG: 304000 45.5691 -9.13666 5.45063 -19.4336 -15.3377 1.49809 -18.8801 -14.0503 -29.2827 TIMING: 304000 CPU: 795.551, 0.00258626/step Wall: 795.551, 0.00258626/step, 0.140807 hours remaining, 204.148438 MB of memory in use. ENERGY: 304000 552.5926 1796.7186 1766.4347 103.3441 -212110.1430 18151.6467 112.6598 0.0000 34471.0839 -155155.6625 298.9511 -189626.7464 -155059.5434 299.6987 -109.6585 -79.1798 563056.0368 0.3260 0.3162 LDB: ============= START OF LOAD BALANCING ============== 800.732 LDB: ============== END OF LOAD BALANCING =============== 800.732 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 800.733 LDB: ============= START OF LOAD BALANCING ============== 800.992 LDB: Largest compute 5841 load 0.018074 is 15.0% of average load 0.120234 LDB: Average compute 0.001339 is 1.1% of average load 0.120234 LDB: TIME 800.995 LOAD: AVG 0.120234 MAX 0.172902 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.566 MB LDB: TIME 800.996 LOAD: AVG 0.120234 MAX 0.172902 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.566 MB LDB: TIME 800.996 LOAD: AVG 0.120234 MAX 0.172902 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.566 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 800.998 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 801.002 PRESSURE: 305000 -262.76 -102.225 -23.6993 100.375 -290.704 66.2847 -125.681 107.642 -26.9188 GPRESSURE: 305000 -199.496 -107.632 -55.8612 146.233 -272.931 60.0984 -176.632 85.64 -3.28661 PRESSAVG: 305000 5.43203 24.0585 -48.6254 34.1142 2.82083 -23.0232 -23.3912 -2.55844 -9.1055 GPRESSAVG: 305000 5.39916 24.187 -48.6976 33.658 2.95216 -23.5416 -23.2575 -2.21261 -9.18279 TIMING: 305000 CPU: 798.157, 0.00260607/step Wall: 798.157, 0.00260607/step, 0.141162 hours remaining, 203.558594 MB of memory in use. ENERGY: 305000 617.2610 1723.1841 1776.2241 96.7018 -211916.0208 18014.8649 108.6330 0.0000 34556.0456 -155023.1063 299.6879 -189579.1519 -154932.9109 299.1989 -193.4610 -158.5710 562353.6688 -0.2842 -0.2772 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 305000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 305000 WRITING COORDINATES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 305000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 306000 -234.339 100.028 -100.181 126.387 -91.1601 -26.3858 -279.286 -12.2202 -2.09028 GPRESSURE: 306000 -163.208 71.6351 31.8076 111.595 -97.0977 -80.0314 -355.437 74.694 20.5576 PRESSAVG: 306000 1.75547 1.90474 -22.4068 11.1947 -14.2584 -11.0692 -22.0568 19.4294 21.1293 GPRESSAVG: 306000 2.03114 1.80919 -22.4835 11.6623 -14.4878 -10.6628 -22.5096 19.2776 21.3035 TIMING: 306000 CPU: 800.772, 0.00261442/step Wall: 800.772, 0.00261442/step, 0.140888 hours remaining, 203.558594 MB of memory in use. ENERGY: 306000 595.1280 1754.2896 1744.4226 99.4179 -211739.7256 18017.5167 112.1253 0.0000 34344.6421 -155072.1834 297.8545 -189416.8255 -154981.9207 299.6072 -109.1963 -79.9161 563406.8576 2.8755 2.9490 PRESSURE: 307000 71.4714 42.259 98.4223 -10.3338 4.9 228.274 31.8771 177.039 -71.6569 GPRESSURE: 307000 122.605 80.1338 140.417 -62.8797 27.3493 179.813 -6.35061 93.5365 -54.744 PRESSAVG: 307000 -41.093 -3.43678 5.82424 -13.2702 21.6257 25.2393 0.0355261 5.6039 19.7446 GPRESSAVG: 307000 -41.1314 -3.28474 5.07806 -13.7739 21.7802 25.2393 0.649069 5.40296 19.7263 TIMING: 307000 CPU: 803.365, 0.00259286/step Wall: 803.365, 0.00259286/step, 0.139006 hours remaining, 203.558594 MB of memory in use. ENERGY: 307000 551.6293 1823.7485 1790.6734 104.6178 -212193.6521 18158.9055 109.1445 0.0000 34385.1773 -155269.7558 298.2061 -189654.9331 -155176.4656 299.5206 1.5715 31.7367 561912.2904 0.0924 0.1250 PRESSURE: 308000 -256.341 146.798 90.3739 50.9328 -109.79 11.5205 35.8993 20.046 -220.735 GPRESSURE: 308000 -245.492 158.068 97.4335 39.4192 -69.9034 -37.7268 83.8196 80.2549 -181.617 PRESSAVG: 308000 -29.6971 16.0914 -6.57486 13.5865 17.8093 -18.7082 2.30341 -25.6218 4.62207 GPRESSAVG: 308000 -29.8301 15.691 -5.93635 13.828 17.8864 -18.823 1.88058 -25.6542 4.62156 TIMING: 308000 CPU: 805.955, 0.00259/step Wall: 805.955, 0.00259/step, 0.138133 hours remaining, 203.761719 MB of memory in use. ENERGY: 308000 589.2809 1765.5885 1788.1942 91.1797 -212289.4738 18165.5549 108.1572 0.0000 34640.1712 -155141.3473 300.4175 -189781.5185 -155046.0326 299.2456 -195.6219 -165.6710 562561.0822 -2.4219 -2.4407 LDB: ============= START OF LOAD BALANCING ============== 811.135 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 811.136 LDB: =============== DONE WITH MIGRATION ================ 811.137 LDB: ============= START OF LOAD BALANCING ============== 811.397 LDB: Largest compute 5788 load 0.017928 is 14.9% of average load 0.120163 LDB: Average compute 0.001339 is 1.1% of average load 0.120163 LDB: TIME 811.401 LOAD: AVG 0.120163 MAX 0.173325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.523 MB LDB: TIME 811.401 LOAD: AVG 0.120163 MAX 0.173325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.523 MB LDB: TIME 811.401 LOAD: AVG 0.120163 MAX 0.173325 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.523 MB LDB: ============== END OF LOAD BALANCING =============== 811.403 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 811.408 PRESSURE: 309000 -617.591 56.277 13.973 214.394 -291.685 126.986 159.87 134.443 -41.3708 GPRESSURE: 309000 -561.263 36.6428 58.6212 225.852 -278.906 120.838 225.912 68.659 -8.60192 PRESSAVG: 309000 15.6211 -7.97389 -14.6235 31.5975 -2.47954 23.4442 29.2539 -2.71824 -9.96123 GPRESSAVG: 309000 15.8939 -7.5799 -14.922 31.5257 -2.60537 23.1376 29.725 -2.56461 -10.0337 TIMING: 309000 CPU: 808.559, 0.00260444/step Wall: 808.559, 0.00260444/step, 0.13818 hours remaining, 205.574219 MB of memory in use. ENERGY: 309000 595.4687 1787.7413 1786.8233 110.7477 -211771.3706 17931.5873 107.3339 0.0000 34399.1918 -155052.4766 298.3276 -189451.6684 -154964.1343 299.8186 -316.8820 -282.9235 564620.3724 1.0601 1.0849 PRESSURE: 310000 174.962 133.853 85.0166 165.062 122.844 339.302 160.505 198.19 -40.413 GPRESSURE: 310000 187.669 66.4735 59.1672 209.436 171.529 311.561 146.264 112.538 -19.2914 PRESSAVG: 310000 -18.1577 12.3968 -17.1469 49.7058 -9.49802 5.36709 -15.7731 -10.9844 12.7717 GPRESSAVG: 310000 -18.2724 12.8586 -17.301 49.3567 -9.43072 5.53267 -15.8637 -11.1429 12.8297 TIMING: 310000 CPU: 811.149, 0.00258963/step Wall: 811.149, 0.00258963/step, 0.136675 hours remaining, 205.773438 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: 310000 590.5033 1770.8232 1793.0943 108.1898 -212033.3186 18176.0462 118.7829 0.0000 34575.4370 -154900.4419 299.8561 -189475.8789 -154804.2662 299.6758 85.7975 113.3021 562799.6470 -4.9613 -4.9578 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 310000 WRITING COORDINATES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 310000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 311000 -120.029 -59.9459 -29.302 56.4511 -268.928 20.6459 -51.4583 33.3116 -191.285 GPRESSURE: 311000 -81.8183 -98.8158 5.73871 146.492 -259.406 57.3134 -65.5867 8.18039 -147.738 PRESSAVG: 311000 42.9901 -9.02081 -7.41548 63.0101 -3.48054 5.60584 -10.9046 -2.12641 -44.6667 GPRESSAVG: 311000 42.9384 -9.34009 -7.01126 63.1888 -3.69699 5.58892 -10.8827 -2.2955 -44.5427 TIMING: 311000 CPU: 813.805, 0.00265658/step Wall: 813.805, 0.00265658/step, 0.13947 hours remaining, 205.773438 MB of memory in use. ENERGY: 311000 587.2574 1789.5927 1766.0515 111.8674 -211546.5261 17948.8869 117.4340 0.0000 34367.6335 -154857.8027 298.0539 -189225.4362 -154761.1755 300.4123 -193.4142 -162.9874 564177.7800 -1.7190 -1.7671 PRESSURE: 312000 -201.034 -38.8407 33.9816 -8.8084 -24.1789 47.4407 64.4319 -7.94472 -44.8462 GPRESSURE: 312000 -186.611 22.7105 -18.837 87.4754 60.5864 14.0627 68.6612 38.0425 -33.71 PRESSAVG: 312000 -19.0167 24.1353 11.1257 34.6589 3.92149 3.51903 10.9777 -2.38879 2.12696 GPRESSAVG: 312000 -19.1838 24.0118 10.8972 34.7796 4.09569 3.89385 10.6799 -2.12398 1.98979 TIMING: 312000 CPU: 816.402, 0.00259665/step Wall: 816.402, 0.00259665/step, 0.135603 hours remaining, 205.773438 MB of memory in use. ENERGY: 312000 606.7410 1775.4124 1768.8020 99.3361 -211934.6250 18280.7871 93.3607 0.0000 34596.4511 -154713.7346 300.0384 -189310.1857 -154628.6809 300.3898 -90.0198 -53.2448 563463.8584 -4.3228 -4.3661 LDB: ============= START OF LOAD BALANCING ============== 821.582 LDB: ============== END OF LOAD BALANCING =============== 821.582 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 821.583 LDB: ============= START OF LOAD BALANCING ============== 821.845 LDB: Largest compute 5841 load 0.016981 is 14.1% of average load 0.120186 LDB: Average compute 0.001342 is 1.1% of average load 0.120186 LDB: TIME 821.848 LOAD: AVG 0.120186 MAX 0.171302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.531 MB LDB: TIME 821.849 LOAD: AVG 0.120186 MAX 0.171302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.602 MB LDB: TIME 821.849 LOAD: AVG 0.120186 MAX 0.171302 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.602 MB LDB: ============== END OF LOAD BALANCING =============== 821.851 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 821.855 PRESSURE: 313000 67.0553 47.5889 30.957 -79.3354 -137.407 -22.415 -4.751 -87.1536 -64.2774 GPRESSURE: 313000 93.5654 25.4769 74.223 -64.932 -100.989 -1.36328 -19.4498 -96.6062 -39.1971 PRESSAVG: 313000 28.9833 -40.3939 6.30431 -14.889 -18.7205 -2.21818 -7.29216 -16.6904 0.853344 GPRESSAVG: 313000 28.6296 -40.4279 6.01822 -14.7197 -18.7639 -2.69906 -6.98316 -16.4973 1.15529 TIMING: 313000 CPU: 819.009, 0.00260663/step Wall: 819.009, 0.00260663/step, 0.1354 hours remaining, 204.808594 MB of memory in use. ENERGY: 313000 591.5101 1731.7940 1778.5747 102.7872 -212294.3105 18156.6194 105.3118 0.0000 34663.0553 -155164.6581 300.6160 -189827.7133 -155067.8138 300.6002 -44.8764 -15.5403 562811.6285 3.7053 3.6737 PRESSURE: 314000 43.1847 -61.691 163.654 40.8252 244.103 66.7969 59.919 40.5461 218.641 GPRESSURE: 314000 80.18 -83.2495 91.5921 47.8805 210.419 124.957 125.196 -47.7673 311.225 PRESSAVG: 314000 -21.3345 1.67534 -11.8074 8.38674 19.3947 -25.0333 4.86991 -31.1225 6.06287 GPRESSAVG: 314000 -20.9048 2.00099 -11.826 8.09398 19.4339 -24.3666 4.35683 -31.4088 5.70778 TIMING: 314000 CPU: 821.607, 0.0025989/step Wall: 821.607, 0.0025989/step, 0.134276 hours remaining, 204.863281 MB of memory in use. ENERGY: 314000 581.6267 1743.4230 1753.5124 97.3053 -212476.9209 18401.5303 110.2942 0.0000 34424.1989 -155365.0300 298.5445 -189789.2289 -155275.7637 299.0769 168.6431 200.6077 560905.4291 1.3743 1.4123 PRESSURE: 315000 -118.081 -87.1415 53.8886 57.6139 153.551 103.798 179.429 145.711 62.6422 GPRESSURE: 315000 -66.1146 -95.1535 -62.3226 48.6038 170.374 91.8051 172.026 75.0536 102.96 PRESSAVG: 315000 -43.2584 21.3691 12.5899 56.6238 66.5238 -20.0925 11.2366 -8.01522 6.24129 GPRESSAVG: 315000 -42.9996 20.9406 12.5332 57.0464 66.1022 -20.7312 11.5173 -7.81868 6.34767 TIMING: 315000 CPU: 824.211, 0.00260385/step Wall: 824.211, 0.00260385/step, 0.133809 hours remaining, 204.878906 MB of memory in use. ENERGY: 315000 579.8982 1715.0670 1749.5138 95.7435 -212821.0227 18544.6376 113.1012 0.0000 34354.8358 -155668.2256 297.9430 -190023.0614 -155580.3974 298.1986 32.7038 69.0730 562609.8310 9.8356 9.8168 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 315000 WRITING COORDINATES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 315000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 316000 269.127 -45.9908 97.2607 69.87 7.85338 173.627 12.5154 171 315.321 GPRESSURE: 316000 323.524 -29.0416 142.494 61.86 40.4664 87.6537 -17.4477 189.652 333.616 PRESSAVG: 316000 30.3742 1.18774 -7.12309 28.4936 -0.424466 31.176 20.8288 -4.06308 -21.5214 GPRESSAVG: 316000 30.0779 0.872904 -6.59194 28.4204 -0.22827 31.225 20.7215 -3.92264 -21.4526 TIMING: 316000 CPU: 826.876, 0.00266429/step Wall: 826.876, 0.00266429/step, 0.136175 hours remaining, 204.878906 MB of memory in use. ENERGY: 316000 570.4556 1734.8573 1743.0452 101.3263 -213163.2746 18603.1782 96.7330 0.0000 34707.0500 -155606.6290 300.9975 -190313.6791 -155507.8357 297.8240 197.4338 232.5353 560475.0863 2.8094 2.7990 LDB: ============= START OF LOAD BALANCING ============== 832.058 LDB: ============== END OF LOAD BALANCING =============== 832.058 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 832.06 LDB: ============= START OF LOAD BALANCING ============== 832.319 LDB: Largest compute 5841 load 0.016836 is 14.0% of average load 0.120253 LDB: Average compute 0.001342 is 1.1% of average load 0.120253 LDB: TIME 832.323 LOAD: AVG 0.120253 MAX 0.171342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.523 MB LDB: TIME 832.324 LOAD: AVG 0.120253 MAX 0.171342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.598 MB LDB: TIME 832.324 LOAD: AVG 0.120253 MAX 0.171342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.598 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 832.326 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 832.33 PRESSURE: 317000 138.883 88.0688 20.6926 58.4512 -149.679 -129.569 70.682 -33.8031 -145.146 GPRESSURE: 317000 148.17 28.0415 98.1833 64.1396 -108.897 -75.4046 67.466 -76.8158 -94.8905 PRESSAVG: 317000 45.8951 31.2551 26.6587 61.5935 -17.3475 5.50243 -1.21881 2.74533 -23.697 GPRESSAVG: 317000 45.6739 31.4359 26.2913 61.6726 -17.1308 5.81368 -1.27232 2.27183 -23.4779 TIMING: 317000 CPU: 829.482, 0.0026069/step Wall: 829.482, 0.0026069/step, 0.132518 hours remaining, 204.589844 MB of memory in use. ENERGY: 317000 616.2097 1726.0236 1762.2627 107.7763 -212636.4076 18294.4835 116.1531 0.0000 34386.1608 -155627.3379 298.2146 -190013.4987 -155529.3032 298.7059 -51.9805 -18.5392 561691.8637 1.6169 1.6884 PRESSURE: 318000 44.7999 2.68372 -74.4255 -46.5004 37.2603 -36.1219 -124.213 -38.205 215.887 GPRESSURE: 318000 67.72 106.917 -123.417 -120.123 90.5639 -62.7085 -77.2884 -4.60456 243.651 PRESSAVG: 318000 22.2596 16.1515 4.25648 13.3807 6.00182 6.47618 -19.8985 7.48109 -36.6551 GPRESSAVG: 318000 22.309 16.0682 4.30606 13.3695 5.91284 6.70436 -19.9845 7.56741 -36.6368 TIMING: 318000 CPU: 832.068, 0.00258553/step Wall: 832.068, 0.00258553/step, 0.130713 hours remaining, 204.605469 MB of memory in use. ENERGY: 318000 614.6058 1712.8064 1753.5356 88.1336 -213067.0899 18454.1382 110.1060 0.0000 34317.6284 -156016.1358 297.6203 -190333.7642 -155922.9898 297.1146 99.3159 133.9784 558929.6396 -2.7979 -2.8050 PRESSURE: 319000 -57.1646 -107.897 -209.442 -23.3109 0.416451 96.8832 -142.106 -7.15138 178.548 GPRESSURE: 319000 -28.1315 -131.373 -196.672 49.712 62.1472 53.5544 -139.185 -6.44107 186.232 PRESSAVG: 319000 9.7542 27.5477 17.6179 -12.8421 34.667 11.6833 10.9052 -13.7982 -22.2428 GPRESSAVG: 319000 9.88883 27.774 18.0806 -12.7878 34.7492 11.4061 10.9165 -13.7249 -22.5559 TIMING: 319000 CPU: 834.657, 0.00258872/step Wall: 834.657, 0.00258872/step, 0.130155 hours remaining, 204.605469 MB of memory in use. ENERGY: 319000 566.4340 1791.8584 1750.4755 87.3146 -212706.8929 18552.3484 110.2106 0.0000 34254.5593 -155593.6921 297.0733 -189848.2514 -155503.8509 297.4156 40.5998 73.4160 562199.3060 7.3928 7.3607 PRESSURE: 320000 123.954 -129.775 3.06823 -88.7632 -122.019 -2.83767 -68.9678 -15.2655 220.743 GPRESSURE: 320000 153.343 -211.304 -32.0359 -87.8136 -59.6272 63.1405 -77.5914 -166.458 225.144 PRESSAVG: 320000 -14.1911 -25.5159 8.43648 4.66907 6.68423 -27.8047 6.23504 -5.97865 34.1792 GPRESSAVG: 320000 -14.2911 -25.3536 8.24337 4.80522 6.57941 -27.3871 6.34473 -5.77851 34.4514 TIMING: 320000 CPU: 837.243, 0.00258643/step Wall: 837.243, 0.00258643/step, 0.129322 hours remaining, 204.605469 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 573.8936 1733.6920 1756.4494 102.7400 -212885.3611 18362.2369 123.6694 0.0000 34505.0644 -155727.6155 299.2458 -190232.6799 -155638.8366 298.0009 74.2261 106.2864 560542.2274 8.8908 8.9133 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 320000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 320000 WRITING COORDINATES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 320000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 842.647 LDB: ============== END OF LOAD BALANCING =============== 842.647 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 842.649 LDB: ============= START OF LOAD BALANCING ============== 842.909 LDB: Largest compute 5841 load 0.017850 is 14.8% of average load 0.120210 LDB: Average compute 0.001341 is 1.1% of average load 0.120210 LDB: TIME 842.912 LOAD: AVG 0.12021 MAX 0.171457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.488 MB LDB: TIME 842.913 LOAD: AVG 0.12021 MAX 0.171457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.488 MB LDB: TIME 842.913 LOAD: AVG 0.12021 MAX 0.171457 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.488 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 842.915 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 842.919 PRESSURE: 321000 -137.083 -53.8465 -154.547 -25.644 74.3134 46.1412 -8.63643 58.8575 91.7816 GPRESSURE: 321000 -118.216 -59.5726 -126.247 -10.2866 115.844 7.00984 -3.76045 97.2438 135.102 PRESSAVG: 321000 0.973509 -12.2965 -18.2956 -14.26 20.4696 0.24236 -6.8305 -18.2482 -2.41243 GPRESSAVG: 321000 1.33969 -12.4504 -18.2536 -14.1754 20.2799 0.00568521 -6.82694 -17.7965 -2.61904 TIMING: 321000 CPU: 840.068, 0.00282527/step Wall: 840.068, 0.00282527/step, 0.140479 hours remaining, 203.523438 MB of memory in use. ENERGY: 321000 585.7302 1764.4014 1724.5000 92.5235 -212809.2872 18288.4156 112.5852 0.0000 34443.6954 -155797.4358 298.7136 -190241.1312 -155704.9653 297.7824 9.6708 44.2435 561423.8583 6.3436 6.3335 PRESSURE: 322000 28.1478 94.817 55.088 71.7589 101.217 9.31523 50.7743 23.983 146.626 GPRESSURE: 322000 83.1528 120.056 16.0015 14.3201 114.701 -54.8302 122.132 42.317 181.931 PRESSAVG: 322000 -33.8216 -36.7144 9.4695 -24.8768 15.6246 -2.35994 15.2059 7.94252 20.1513 GPRESSAVG: 322000 -34.1459 -36.6219 9.69337 -24.847 15.7969 -2.54772 15.0665 7.92318 20.1837 TIMING: 322000 CPU: 842.659, 0.00259012/step Wall: 842.659, 0.00259012/step, 0.128067 hours remaining, 203.523438 MB of memory in use. ENERGY: 322000 596.1683 1744.3627 1733.7554 103.0696 -212400.0446 18426.2934 109.1791 0.0000 34269.2924 -155417.9238 297.2011 -189687.2162 -155328.5017 298.2214 91.9968 126.5948 561954.9667 0.6514 0.6115 PRESSURE: 323000 -244.502 -178.94 143.579 -181.715 198.696 -57.5421 76.5476 104.913 -23.2806 GPRESSURE: 323000 -222.549 -140.571 148.223 -254.025 222.086 -118.712 56.5941 81.2745 29.7926 PRESSAVG: 323000 -1.79759 21.5943 8.7434 -31.3652 -5.12121 -18.5431 -7.91539 -7.04664 8.9122 GPRESSAVG: 323000 -2.06429 21.5089 8.54036 -31.5396 -5.01611 -18.3714 -8.29486 -7.16105 9.02779 TIMING: 323000 CPU: 845.249, 0.0025902/step Wall: 845.249, 0.0025902/step, 0.127351 hours remaining, 203.523438 MB of memory in use. ENERGY: 323000 564.2188 1760.0460 1757.1593 101.8991 -212317.0640 18186.4541 115.1036 0.0000 34521.1994 -155310.9837 299.3857 -189832.1830 -155211.2079 298.7071 -23.0292 9.7765 561943.0022 0.6645 0.6491 PRESSURE: 324000 32.5104 -125.882 -38.7522 -120.135 3.7902 -112.635 161.246 -74.2806 -76.4216 GPRESSURE: 324000 61.7757 -150.613 -69.6306 -101.811 6.66023 -193.56 175.007 -79.288 -9.02105 PRESSAVG: 324000 -32.6529 -12.2384 7.64927 -23.0303 15.261 14.7917 -26.4298 29.9154 -2.00585 GPRESSAVG: 324000 -32.4749 -12.2367 7.41639 -23.3287 14.9666 14.5499 -26.2807 29.847 -1.96032 TIMING: 324000 CPU: 847.842, 0.00259356/step Wall: 847.842, 0.00259356/step, 0.126796 hours remaining, 203.507812 MB of memory in use. ENERGY: 324000 601.6792 1692.6267 1736.2106 98.9339 -212700.9151 18352.9726 121.0279 0.0000 34393.6913 -155703.7730 298.2799 -190097.4643 -155607.1112 298.9104 -13.3737 19.8050 561995.0162 -6.4659 -6.4896 LDB: ============= START OF LOAD BALANCING ============== 853.021 LDB: ============== END OF LOAD BALANCING =============== 853.021 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 853.023 LDB: ============= START OF LOAD BALANCING ============== 853.282 LDB: Largest compute 5841 load 0.017736 is 14.7% of average load 0.120246 LDB: Average compute 0.001336 is 1.1% of average load 0.120246 LDB: TIME 853.286 LOAD: AVG 0.120246 MAX 0.171892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.508 MB LDB: TIME 853.286 LOAD: AVG 0.120246 MAX 0.171892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.582 MB LDB: TIME 853.286 LOAD: AVG 0.120246 MAX 0.171892 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.582 MB LDB: ============== END OF LOAD BALANCING =============== 853.288 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 853.293 PRESSURE: 325000 -245.672 24.5568 121.123 -48.7432 -131.536 10.2791 76.9748 -0.965657 83.2319 GPRESSURE: 325000 -166.921 104.271 10.3757 -68.8156 -113.786 -44.6329 104.808 4.3933 94.6899 PRESSAVG: 325000 -17.5661 28.4347 2.95944 22.8767 37.7164 19.1484 40.7338 -9.87737 -4.15601 GPRESSAVG: 325000 -17.6288 28.4992 3.37189 23.1373 37.7388 19.5291 40.5789 -9.96923 -4.02806 TIMING: 325000 CPU: 850.444, 0.00260215/step Wall: 850.444, 0.00260215/step, 0.126494 hours remaining, 204.019531 MB of memory in use. ENERGY: 325000 547.7168 1763.4168 1750.1475 92.6688 -212034.2188 17949.4284 109.9340 0.0000 34373.3218 -155447.5846 298.1033 -189820.9064 -155348.5941 298.0333 -97.9921 -62.0054 562786.7455 5.3314 5.3606 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 325000 WRITING COORDINATES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 325000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 326000 96.2234 -7.53838 -170.135 22.1571 -129.51 -80.2963 -118.361 -164.28 -284.928 GPRESSURE: 326000 143.501 -35.637 -211.453 -49.6162 -99.7405 -69.5608 -114.246 -163.652 -264.102 PRESSAVG: 326000 -2.65796 13.6757 -2.32751 3.44567 12.3008 8.19331 -41.4845 36.1682 -9.46746 GPRESSAVG: 326000 -2.5391 13.8692 -2.44936 3.56109 12.2551 8.54428 -41.2425 35.9524 -9.51273 TIMING: 326000 CPU: 853.357, 0.00291292/step Wall: 853.357, 0.00291292/step, 0.140791 hours remaining, 204.144531 MB of memory in use. ENERGY: 326000 576.5078 1781.3731 1719.8181 87.9316 -212171.5015 18069.2294 111.5456 0.0000 34374.9123 -155450.1837 298.1171 -189825.0959 -155350.9837 298.0874 -106.0715 -73.4474 562921.7718 0.0585 0.0677 PRESSURE: 327000 310.197 -60.9995 -85.0447 -98.1621 -88.2958 18.4082 -55.526 0.424116 159.657 GPRESSURE: 327000 294.289 -70.5523 -106.116 -64.6102 14.1787 -69.4977 -35.8867 -14.6846 172.983 PRESSAVG: 327000 10.6104 15.6108 6.13238 14.6021 -17.3301 -22.0187 -42.2998 -42.0063 7.21496 GPRESSAVG: 327000 10.6122 15.5695 5.8793 14.3017 -17.1548 -22.9918 -42.37 -41.6254 7.04634 TIMING: 327000 CPU: 855.948, 0.00259069/step Wall: 855.948, 0.00259069/step, 0.124497 hours remaining, 204.144531 MB of memory in use. ENERGY: 327000 544.1178 1719.4901 1746.0292 101.7002 -212088.8978 18299.2783 118.6448 0.0000 34296.8891 -155262.7482 297.4404 -189559.6373 -155169.0601 299.2734 127.1861 160.4834 562398.2812 0.1651 0.1679 PRESSURE: 328000 185.01 120.29 55.0936 29.3644 342.628 103.798 63.8345 181.891 -12.4015 GPRESSURE: 328000 197.773 123.177 20.7526 9.55891 352.255 -13.872 110.734 322.49 72.0504 PRESSAVG: 328000 31.4449 -32.8605 -12.7549 -26.436 -21.1506 8.50861 -4.12083 7.41037 -2.26696 GPRESSAVG: 328000 31.5725 -32.5114 -12.2045 -26.8439 -21.2152 9.10261 -4.5483 7.52211 -2.32299 TIMING: 328000 CPU: 858.538, 0.00258955/step Wall: 858.538, 0.00258955/step, 0.123723 hours remaining, 204.144531 MB of memory in use. ENERGY: 328000 576.3037 1726.7784 1722.3014 93.9916 -212886.3101 18456.5849 119.0031 0.0000 34329.6061 -155861.7411 297.7241 -190191.3472 -155766.5701 297.9406 171.7454 207.3595 559453.5364 2.6758 2.6781 LDB: ============= START OF LOAD BALANCING ============== 863.719 LDB: ============== END OF LOAD BALANCING =============== 863.719 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 863.721 LDB: ============= START OF LOAD BALANCING ============== 863.982 LDB: Largest compute 5841 load 0.017819 is 14.8% of average load 0.120148 LDB: Average compute 0.001340 is 1.1% of average load 0.120148 LDB: TIME 863.986 LOAD: AVG 0.120148 MAX 0.172878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.02 MB LDB: TIME 863.986 LOAD: AVG 0.120148 MAX 0.172878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.227 MB LDB: TIME 863.986 LOAD: AVG 0.120148 MAX 0.172878 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.227 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 863.988 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 863.992 PRESSURE: 329000 28.5992 264.265 2.28858 220.126 63.1276 -59.4091 -52.0104 -2.00673 280.612 GPRESSURE: 329000 72.2402 239.085 39.0473 216.75 139.203 -32.2403 -58.7725 0.140322 272.572 PRESSAVG: 329000 25.5215 9.18534 -2.03293 28.0492 8.75372 -9.38893 -53.3233 -22.2758 -13.7497 GPRESSAVG: 329000 25.5071 8.97213 -2.60984 28.8065 8.76124 -9.32588 -52.9389 -22.6239 -13.8648 TIMING: 329000 CPU: 861.149, 0.00261155/step Wall: 861.149, 0.00261155/step, 0.124049 hours remaining, 204.585938 MB of memory in use. ENERGY: 329000 572.9796 1807.7663 1760.8440 91.5846 -213529.6035 18656.9469 116.9624 0.0000 34694.0153 -155828.5044 300.8845 -190522.5197 -155735.1424 297.0980 124.1128 161.3385 559840.1747 6.8419 6.8012 WRITING COORDINATES TO DCD FILE Equilibration.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 71.3365 -138.812 192.347 -177.26 -93.4987 -12.9779 229.573 -101.684 -141.068 GPRESSURE: 330000 112.977 -234.352 117.691 -111.87 -92.1061 -45.6687 174.547 -116.959 -80.4089 PRESSAVG: 330000 9.74377 3.84307 -5.38025 -4.29275 -40.6601 -25.9525 -4.31785 -28.9919 31.0948 GPRESSAVG: 330000 9.33028 3.68694 -5.07789 -4.45781 -40.5255 -25.789 -4.80207 -28.9257 31.3421 TIMING: 330000 CPU: 863.85, 0.00270125/step Wall: 863.85, 0.00270125/step, 0.127559 hours remaining, 204.601562 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: 330000 629.0539 1743.8271 1735.3619 94.0303 -212619.2515 18249.2240 111.9276 0.0000 34228.9807 -155826.8460 296.8515 -190055.8268 -155733.7148 298.2682 -54.4100 -19.8461 560966.8410 0.0595 0.0489 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 PRESSURE: 331000 -38.9573 12.6694 -123.478 -129.231 -40.1129 -11.4029 -68.1745 -4.63438 -138.189 GPRESSURE: 331000 18.9159 61.9359 -11.7973 -172.206 -56.6013 5.03679 -68.0024 -13.9015 -73.1245 PRESSAVG: 331000 27.963 -2.14483 0.643463 -18.317 -11.7032 -10.6623 -3.7285 -4.72495 -2.97469 GPRESSAVG: 331000 28.1189 -2.14743 0.667576 -18.0139 -11.855 -11.1014 -3.5733 -4.47446 -3.07766 TIMING: 331000 CPU: 866.446, 0.0025959/step Wall: 866.446, 0.0025959/step, 0.121863 hours remaining, 204.601562 MB of memory in use. ENERGY: 331000 586.7362 1781.6346 1777.5946 95.7885 -212262.8972 18169.4606 105.7272 0.0000 34465.8057 -155280.1499 298.9053 -189745.9556 -155183.6649 298.2452 -72.4197 -36.9366 562017.2361 4.4284 4.3954 PRESSURE: 332000 -47.899 45.8489 -50.3282 99.7088 120.39 -4.72652 -106.577 -9.65391 -117.874 GPRESSURE: 332000 13.5842 52.0786 11.1576 160.176 148.405 14.0097 -144.521 7.03347 -100.232 PRESSAVG: 332000 -21.7808 21.8025 15.9388 37.923 49.484 -26.3425 30.2817 -37.4705 -52.9357 GPRESSAVG: 332000 -21.6817 21.8856 15.6089 38.0982 49.5747 -26.2488 30.2947 -37.3855 -53.1529 TIMING: 332000 CPU: 869.037, 0.00259105/step Wall: 869.037, 0.00259105/step, 0.120916 hours remaining, 204.601562 MB of memory in use. ENERGY: 332000 578.9493 1807.7014 1753.6166 106.9385 -212210.6542 18094.4100 112.3011 0.0000 34328.8799 -155427.8576 297.7178 -189756.7374 -155322.8174 298.9711 -15.1275 20.5859 561610.9536 -8.4108 -8.4200 LDB: ============= START OF LOAD BALANCING ============== 874.218 LDB: ============== END OF LOAD BALANCING =============== 874.218 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 874.22 LDB: ============= START OF LOAD BALANCING ============== 874.48 LDB: Largest compute 5788 load 0.017736 is 14.8% of average load 0.120197 LDB: Average compute 0.001340 is 1.1% of average load 0.120197 LDB: TIME 874.484 LOAD: AVG 0.120197 MAX 0.171579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.348 MB LDB: TIME 874.484 LOAD: AVG 0.120197 MAX 0.171579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.348 MB LDB: TIME 874.484 LOAD: AVG 0.120197 MAX 0.171579 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.348 MB LDB: ============== END OF LOAD BALANCING =============== 874.486 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 874.49 PRESSURE: 333000 276.962 7.61178 93.7959 -17.5785 -19.5518 -9.11866 192.702 -0.818579 146.068 GPRESSURE: 333000 295.774 -21.8385 96.3528 8.17797 80.7532 -25.9295 228.57 -51.6063 123.638 PRESSAVG: 333000 16.6316 -4.63474 9.97472 -3.19981 2.47835 0.698471 15.8245 -26.9991 4.15273 GPRESSAVG: 333000 16.886 -4.5679 9.90621 -3.59892 2.51531 1.19352 15.7428 -27.1645 3.94355 TIMING: 333000 CPU: 871.649, 0.00261121/step Wall: 871.649, 0.00261121/step, 0.121131 hours remaining, 205.191406 MB of memory in use. ENERGY: 333000 597.5152 1779.7841 1758.7453 87.2715 -212808.2259 18425.2313 102.3004 0.0000 34436.9465 -155620.4316 298.6551 -190057.3781 -155524.8828 298.7407 134.4928 166.7217 560340.6706 7.7542 7.7816 PRESSURE: 334000 570.102 -145.016 118.143 -221.806 156.853 107.499 139.875 5.42742 72.6168 GPRESSURE: 334000 597.566 -227.128 172.96 -196.649 195.157 46.3479 29.2546 53.3701 111.23 PRESSAVG: 334000 15.5421 -25.8317 19.7595 -27.5945 -5.22141 12.0071 22.3643 8.94303 -16.6965 GPRESSAVG: 334000 15.3936 -25.746 20.0222 -27.6686 -5.00215 12.135 22.538 8.5389 -16.8135 TIMING: 334000 CPU: 874.245, 0.00259598/step Wall: 874.245, 0.00259598/step, 0.119703 hours remaining, 205.191406 MB of memory in use. ENERGY: 334000 581.1872 1811.7984 1763.9074 104.4970 -212967.6818 18605.0688 106.0823 0.0000 34549.0508 -155446.0899 299.6273 -189995.1407 -155346.5950 298.4625 266.5238 301.3177 561111.0925 -2.1253 -2.1407 PRESSURE: 335000 58.1797 40.036 -28.4185 94.2164 49.7725 255.474 75.6627 211.492 -262.947 GPRESSURE: 335000 49.2426 58.7543 -67.7484 90.3132 128.74 297.79 24.017 183.448 -244.846 PRESSAVG: 335000 -3.27144 -5.04015 2.83578 -15.9889 2.7474 6.48106 21.8578 -8.38422 -4.16385 GPRESSAVG: 335000 -3.57643 -5.54539 2.87987 -15.8869 2.72383 6.22079 21.5078 -8.11743 -3.9389 TIMING: 335000 CPU: 876.832, 0.00258701/step Wall: 876.832, 0.00258701/step, 0.118571 hours remaining, 205.191406 MB of memory in use. ENERGY: 335000 594.7962 1744.5157 1772.2301 109.2980 -211679.8433 17996.6337 110.2690 0.0000 34508.9657 -154843.1350 299.2796 -189352.1007 -154749.2202 299.4429 -51.6648 -22.2876 562014.0696 -1.5626 -1.5972 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 335000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 335000 WRITING COORDINATES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 335000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 336000 -128.151 -2.79193 52.8134 -69.2732 -118.797 -77.7083 3.00642 27.7835 -3.50732 GPRESSURE: 336000 -92.0385 52.034 53.1611 -104.828 -47.6143 -36.1724 -52.4885 25.5222 4.42641 PRESSAVG: 336000 9.06652 26.4288 -41.6202 26.8447 -23.929 36.8753 -70.8698 48.7015 -8.63519 GPRESSAVG: 336000 9.30214 26.5327 -41.4311 26.6087 -23.9568 36.2672 -70.4936 48.6954 -8.87473 TIMING: 336000 CPU: 879.44, 0.00260844/step Wall: 879.44, 0.00260844/step, 0.118829 hours remaining, 205.191406 MB of memory in use. ENERGY: 336000 590.3952 1743.9358 1780.3839 111.0964 -211889.2764 18256.0205 118.7310 0.0000 34407.9900 -154880.7236 298.4039 -189288.7136 -154788.7631 300.6299 -83.4851 -45.0755 563437.0520 -7.8326 -7.8431 LDB: ============= START OF LOAD BALANCING ============== 884.62 LDB: ============== END OF LOAD BALANCING =============== 884.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 884.622 LDB: ============= START OF LOAD BALANCING ============== 884.881 LDB: Largest compute 5841 load 0.018303 is 15.2% of average load 0.120221 LDB: Average compute 0.001343 is 1.1% of average load 0.120221 LDB: TIME 884.884 LOAD: AVG 0.120221 MAX 0.171215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.07 MB LDB: TIME 884.884 LOAD: AVG 0.120221 MAX 0.171215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.074 MB LDB: TIME 884.885 LOAD: AVG 0.120221 MAX 0.171215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.074 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 884.887 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 884.891 PRESSURE: 337000 -14.7787 -142.057 32.3967 -141.697 -91.6444 -55.778 78.8031 -78.5267 -234.339 GPRESSURE: 337000 43.4186 -119.501 65.4933 -90.0338 -115.343 -32.4432 36.4538 -120.2 -168.756 PRESSAVG: 337000 -63.4964 -6.29341 34.4814 -62.1863 60.4156 5.38067 63.517 5.44893 4.16423 GPRESSAVG: 337000 -63.133 -6.18291 34.2369 -62.1317 60.0787 5.47393 63.3016 5.56455 4.36824 TIMING: 337000 CPU: 882.042, 0.00260204/step Wall: 882.042, 0.00260204/step, 0.117814 hours remaining, 205.570312 MB of memory in use. ENERGY: 337000 619.6064 1701.2386 1743.5226 107.2079 -211988.9704 18186.9231 109.8659 0.0000 34808.6036 -154712.0022 301.8783 -189520.6057 -154616.1445 300.1225 -113.5873 -80.2267 563359.2560 0.3611 0.4380 PRESSURE: 338000 -4.78247 14.5489 -160.598 21.5844 35.7958 182.062 87.7135 185.638 -245.472 GPRESSURE: 338000 27.4616 8.94082 -241.6 52.2912 90.861 114.023 192.982 195.284 -227.224 PRESSAVG: 338000 -5.86383 11.1688 -4.26119 6.96287 -7.5735 -9.68808 47.3461 -39.8471 8.007 GPRESSAVG: 338000 -5.9452 11.5635 -4.15028 6.65576 -7.40436 -9.80404 47.2472 -40.4239 7.99651 TIMING: 338000 CPU: 884.629, 0.00258694/step Wall: 884.629, 0.00258694/step, 0.116412 hours remaining, 205.570312 MB of memory in use. ENERGY: 338000 603.9090 1753.8246 1733.2084 101.8170 -212072.5559 18229.7047 113.6041 0.0000 34781.6870 -154754.8009 301.6448 -189536.4880 -154662.4367 300.4108 -71.4862 -36.3004 561663.7293 -1.8101 -1.7843 PRESSURE: 339000 207.28 14.7397 23.5936 30.7119 242.271 44.4639 -37.1923 109.073 -51.406 GPRESSURE: 339000 304.208 -46.2507 -53.0554 80.073 266.585 31.3477 -11.7705 120.865 -60.4922 PRESSAVG: 339000 -12.6574 0.513235 -10.722 -21.744 -13.5122 26.3671 7.51121 59.8617 2.18052 GPRESSAVG: 339000 -12.4823 0.348851 -10.2125 -21.2891 -13.6606 26.4819 7.67068 59.8457 2.06562 TIMING: 339000 CPU: 887.22, 0.00259072/step Wall: 887.22, 0.00259072/step, 0.115863 hours remaining, 205.570312 MB of memory in use. ENERGY: 339000 583.8736 1775.9323 1753.3267 96.1514 -212451.7922 18504.6950 114.9126 0.0000 34926.2975 -154696.6031 302.8990 -189622.9006 -154604.2369 300.7677 132.7151 170.1002 562253.8083 -7.9964 -8.0258 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 340000 WRITING COORDINATES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 340000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 340000 181.127 23.4665 -104.928 101.871 -35.7689 -113.73 -56.0209 -114.271 22.4832 GPRESSURE: 340000 244.761 79.049 -95.2422 -15.2141 -26.1162 -77.0989 -59.4638 -153.385 43.1017 PRESSAVG: 340000 18.3627 -17.2967 -24.7991 6.61979 -7.91972 -7.07406 22.416 4.89992 2.02308 GPRESSAVG: 340000 17.9933 -17.1184 -25.3759 6.42101 -7.66054 -6.6597 22.3728 4.99063 1.89341 TIMING: 340000 CPU: 889.907, 0.00268718/step Wall: 889.907, 0.00268718/step, 0.11943 hours remaining, 205.570312 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: 340000 581.9600 1730.2189 1768.9671 96.3232 -212231.1807 18441.2388 121.5756 0.0000 34819.4292 -154671.4679 301.9721 -189490.8971 -154583.6466 300.8975 55.9472 87.2489 564276.9552 4.1554 4.0754 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 LDB: ============= START OF LOAD BALANCING ============== 895.091 LDB: ============== END OF LOAD BALANCING =============== 895.091 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 895.093 LDB: ============= START OF LOAD BALANCING ============== 895.353 LDB: Largest compute 5788 load 0.017703 is 14.7% of average load 0.120137 LDB: Average compute 0.001341 is 1.1% of average load 0.120137 LDB: TIME 895.356 LOAD: AVG 0.120137 MAX 0.170265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.57 MB LDB: TIME 895.357 LOAD: AVG 0.120137 MAX 0.170265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.57 MB LDB: TIME 895.357 LOAD: AVG 0.120137 MAX 0.170265 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.57 MB LDB: ============== END OF LOAD BALANCING =============== 895.359 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 895.364 PRESSURE: 341000 -241.593 -14.3044 -115.471 -50.8083 56.1508 -102.472 18.1407 -77.1309 -48.0298 GPRESSURE: 341000 -178.524 4.80427 -225.799 -52.8886 65.1783 -42.4844 97.9376 -103.453 -22.2288 PRESSAVG: 341000 16.3666 -7.02243 3.08555 15.584 11.8194 -1.11695 53.9671 -1.23035 -10.0059 GPRESSAVG: 341000 16.6355 -7.31224 3.31636 15.4538 11.603 -1.41366 54.0729 -1.12939 -9.90359 TIMING: 341000 CPU: 892.512, 0.00260481/step Wall: 892.512, 0.00260481/step, 0.115046 hours remaining, 206.152344 MB of memory in use. ENERGY: 341000 572.6681 1723.1349 1743.6584 92.2373 -211996.3226 18117.1085 109.0266 0.0000 34599.8076 -155038.6813 300.0675 -189638.4889 -154951.6971 300.1550 -77.8241 -45.1914 562767.5357 6.0600 6.1117 PRESSURE: 342000 -170.448 87.0665 -19.6325 41.3389 71.8084 -9.08912 37.9799 11.7987 71.662 GPRESSURE: 342000 -126.476 79.3062 -28.2505 1.27468 103.475 69.0869 -56.4539 -33.9291 99.9996 PRESSAVG: 342000 -37.7029 25.8686 -7.07761 39.2835 -1.3027 -13.5103 1.72105 -2.68592 22.806 GPRESSAVG: 342000 -37.839 25.6554 -7.15077 38.8626 -0.996665 -13.4594 1.59216 -2.78473 22.906 TIMING: 342000 CPU: 895.104, 0.00259273/step Wall: 895.104, 0.00259273/step, 0.113792 hours remaining, 206.152344 MB of memory in use. ENERGY: 342000 613.0643 1758.7014 1732.6818 106.4729 -211971.0887 18188.8269 113.6186 0.0000 34547.9579 -154909.7648 299.6178 -189457.7228 -154813.3548 299.9140 -8.9927 25.6660 561747.7510 -5.3998 -5.3099 PRESSURE: 343000 -44.8543 11.7145 54.1942 73.1606 -189.815 110.246 73.6246 26.7733 -224.322 GPRESSURE: 343000 -52.536 -10.3157 33.2104 112.304 -126.179 101.873 121.677 62.3687 -181.957 PRESSAVG: 343000 -6.36552 4.68548 13.1719 2.98181 1.84096 13.3943 39.0474 4.6465 31.3995 GPRESSAVG: 343000 -6.04185 5.05292 13.2778 3.2371 1.66284 13.0652 39.0752 4.88413 31.4221 TIMING: 343000 CPU: 897.706, 0.00260173/step Wall: 897.706, 0.00260173/step, 0.113464 hours remaining, 206.152344 MB of memory in use. ENERGY: 343000 578.8933 1790.1985 1764.5183 110.3713 -211538.8271 18012.0404 116.1574 0.0000 34500.6681 -154665.9798 299.2077 -189166.6479 -154577.1312 300.4233 -152.9971 -120.2243 562466.2528 8.9583 9.0144 PRESSURE: 344000 -43.3153 -37.5329 44.7661 -74.0873 -133.587 -78.8357 71.6608 -53.1707 -53.3735 GPRESSURE: 344000 -30.2967 -97.5306 88.6504 -152.737 -78.31 -1.01726 23.1004 -89.3366 -14.9966 PRESSAVG: 344000 -22.8764 5.95744 37.3341 -17.9976 9.53443 13.9339 31.1327 7.77493 24.079 GPRESSAVG: 344000 -23.1577 5.34079 36.8738 -17.7496 9.74933 14.2033 31.0669 7.30903 24.2608 TIMING: 344000 CPU: 900.304, 0.00259814/step Wall: 900.304, 0.00259814/step, 0.112586 hours remaining, 206.152344 MB of memory in use. ENERGY: 344000 586.9573 1769.5328 1737.3757 95.8995 -211700.5063 18006.3027 108.7335 0.0000 34423.8789 -154971.8259 298.5417 -189395.7048 -154877.2556 300.5663 -76.7586 -41.2011 562474.9248 3.5790 3.6175 LDB: ============= START OF LOAD BALANCING ============== 905.487 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 905.487 LDB: =============== DONE WITH MIGRATION ================ 905.489 LDB: ============= START OF LOAD BALANCING ============== 905.749 LDB: Largest compute 5788 load 0.018056 is 15.0% of average load 0.120218 LDB: Average compute 0.001343 is 1.1% of average load 0.120218 LDB: TIME 905.752 LOAD: AVG 0.120218 MAX 0.171368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.953 MB LDB: TIME 905.753 LOAD: AVG 0.120218 MAX 0.171368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.953 MB LDB: TIME 905.753 LOAD: AVG 0.120218 MAX 0.171368 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.953 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 905.755 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 905.759 PRESSURE: 345000 -70.7148 38.7144 -26.7527 6.00189 170.5 23.1174 -30.801 19.3586 -42.1353 GPRESSURE: 345000 -95.7562 110.486 -33.7102 88.1132 210.268 85.5676 79.4397 -59.3883 51.603 PRESSAVG: 345000 -12.7699 14.7663 14.246 29.3576 17.2347 1.06322 22.4536 2.0015 16.4801 GPRESSAVG: 345000 -12.6218 14.9696 14.4972 29.1578 17.2509 0.781052 22.2193 2.63242 16.5058 TIMING: 345000 CPU: 902.919, 0.00261449/step Wall: 902.919, 0.00261449/step, 0.112568 hours remaining, 206.152344 MB of memory in use. ENERGY: 345000 580.9933 1702.5935 1776.2535 95.5704 -211898.4370 18228.6957 105.8131 0.0000 34482.7773 -154925.7402 299.0525 -189408.5175 -154836.0345 300.0779 19.2167 55.3717 562927.2166 6.9816 7.0450 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING COORDINATES TO DCD FILE Equilibration.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 91.1778 42.8846 -41.0466 51.3781 -83.7501 -27.6627 -19.606 -73.858 224.237 GPRESSURE: 346000 95.5414 114.266 -88.5235 28.1459 -26.175 -20.0843 55.4015 -72.2818 252.792 PRESSAVG: 346000 4.12917 13.0433 -7.14485 34.5167 -14.62 18.1079 -5.40736 1.39435 7.88945 GPRESSAVG: 346000 4.26409 13.1631 -7.29246 34.5486 -14.377 18.4622 -5.00627 1.41821 7.74759 TIMING: 346000 CPU: 905.582, 0.00266294/step Wall: 905.582, 0.00266294/step, 0.113915 hours remaining, 206.152344 MB of memory in use. ENERGY: 346000 618.5127 1756.0088 1763.5936 105.1773 -212048.8926 18545.9926 106.7084 0.0000 34460.7163 -154692.1827 298.8612 -189152.8991 -154604.9128 300.3691 77.2215 107.3861 563196.0683 -0.8671 -0.7884 PRESSURE: 347000 -371.996 -42.915 -19.8741 -115.072 -80.1032 -69.8338 -94.2519 -112.617 219.216 GPRESSURE: 347000 -354.538 -68.3149 -41.6025 -73.9336 -4.91035 -114.307 -75.004 -85.4054 218.913 PRESSAVG: 347000 -32.2605 17.5141 28.1204 13.8031 -5.2928 9.21431 -15.5596 29.8414 36.1426 GPRESSAVG: 347000 -32.1364 17.2757 28.6632 13.8083 -5.29684 8.87824 -16.1768 29.7463 36.2272 TIMING: 347000 CPU: 908.178, 0.00259612/step Wall: 908.178, 0.00259612/step, 0.110335 hours remaining, 206.152344 MB of memory in use. ENERGY: 347000 608.0442 1807.5482 1759.7986 98.9107 -212080.5418 18140.3012 117.5743 0.0000 34665.3057 -154883.0588 300.6355 -189548.3645 -154781.8042 300.5425 -77.6277 -46.8453 562962.9302 -0.4702 -0.4020 PRESSURE: 348000 -44.6898 -17.9508 -207.001 -38.0455 146.383 -31.3928 -121.581 31.4868 -17.8215 GPRESSURE: 348000 -13.9186 -39.7245 -183.716 -87.829 115.736 -5.92159 -56.7095 -64.9623 84.2186 PRESSAVG: 348000 -48.4112 8.99798 0.488106 35.9655 1.5992 -4.00882 2.35003 16.7835 37.0947 GPRESSAVG: 348000 -48.3103 8.80914 0.151736 35.9428 1.37143 -4.01151 2.95362 16.8336 37.2315 TIMING: 348000 CPU: 910.775, 0.00259667/step Wall: 910.775, 0.00259667/step, 0.109637 hours remaining, 206.152344 MB of memory in use. ENERGY: 348000 617.8058 1746.4244 1765.7593 100.8396 -212300.2749 18320.1081 110.1444 0.0000 34708.9765 -154930.2167 301.0142 -189639.1932 -154838.0881 300.4478 27.9572 62.0122 561993.3660 -3.2391 -3.2358 LDB: ============= START OF LOAD BALANCING ============== 915.957 LDB: ============== END OF LOAD BALANCING =============== 915.957 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 915.959 LDB: ============= START OF LOAD BALANCING ============== 916.22 LDB: Largest compute 5841 load 0.017825 is 14.8% of average load 0.120199 LDB: Average compute 0.001340 is 1.1% of average load 0.120199 LDB: TIME 916.223 LOAD: AVG 0.120199 MAX 0.171767 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.438 MB LDB: TIME 916.223 LOAD: AVG 0.120199 MAX 0.171767 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.641 MB LDB: TIME 916.223 LOAD: AVG 0.120199 MAX 0.171767 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.641 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 916.225 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 916.23 PRESSURE: 349000 -192.864 -67.2718 -68.9011 -54.7578 -198.558 -4.50654 -19.9616 -13.4562 97.0066 GPRESSURE: 349000 -125.322 16.5352 -143.671 -42.6529 -143.767 -4.50844 -48.0965 11.8749 77.9972 PRESSAVG: 349000 8.64454 17.0302 8.62679 31.0781 -4.348 -7.45673 -0.651071 16.172 6.9869 GPRESSAVG: 349000 8.92159 17.4124 8.76912 31.0341 -4.17011 -7.20689 -0.646595 16.0364 6.80385 TIMING: 349000 CPU: 913.384, 0.00260947/step Wall: 913.384, 0.00260947/step, 0.109453 hours remaining, 204.929688 MB of memory in use. ENERGY: 349000 564.6739 1783.0711 1762.5703 100.0943 -211908.3243 17932.5080 109.6493 0.0000 34572.5198 -155083.2375 299.8308 -189655.7573 -154991.7563 299.9250 -98.1384 -63.6972 561704.3116 3.7611 3.8518 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 350000 WRITING COORDINATES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 350000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 350000 -220.535 74.2129 -78.2625 -16.949 -167.513 69.4899 -114.964 188.794 -54.1133 GPRESSURE: 350000 -196.523 107.505 -108.678 13.5212 -153.223 46.7738 -60.3733 180.598 2.92205 PRESSAVG: 350000 5.16056 22.379 16.9378 4.68384 -26.6224 -5.57227 12.3075 -3.44823 30.1008 GPRESSAVG: 350000 4.92594 22.7038 16.8755 4.06009 -26.4988 -5.57642 12.157 -3.10745 30.2232 TIMING: 350000 CPU: 915.988, 0.00260417/step Wall: 915.988, 0.00260417/step, 0.108507 hours remaining, 204.929688 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: 350000 613.6430 1785.2199 1746.5614 100.0264 -211733.0868 17818.3337 118.9751 0.0000 34625.0908 -154925.2364 300.2867 -189550.3272 -154834.9208 300.0917 -147.3869 -115.6081 560838.8829 2.8796 2.8835 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 PRESSURE: 351000 -159.555 -85.7044 84.8011 -44.0008 -26.8961 -125.579 -88.9057 -2.79212 -247.022 GPRESSURE: 351000 -141.409 1.61641 48.0757 -96.0192 45.2215 -136.244 -121.099 65.3384 -222.124 PRESSAVG: 351000 13.3693 -37.2417 -11.4555 -30.6174 -38.3672 13.7376 -48.6693 -1.53982 30.7588 GPRESSAVG: 351000 13.5625 -37.4121 -12.0223 -30.2797 -38.4743 13.6408 -48.2744 -1.44136 30.7021 TIMING: 351000 CPU: 918.578, 0.00258998/step Wall: 918.578, 0.00258998/step, 0.107196 hours remaining, 204.929688 MB of memory in use. ENERGY: 351000 592.8220 1765.7148 1723.7794 87.2171 -212407.1902 18218.7980 124.2750 0.0000 34638.6775 -155255.9064 300.4046 -189894.5838 -155159.3620 299.9289 -144.4908 -106.1039 562865.8136 1.9203 1.9301 PRESSURE: 352000 216.068 -50.8252 115.988 12.0546 8.21339 -10.3561 42.315 48.7616 -87.2337 GPRESSURE: 352000 249.253 8.76404 177.761 18.3797 0.430908 8.76117 50.5711 20.8578 -10.2295 PRESSAVG: 352000 -14.0995 -18.2242 -1.38009 -19.9212 -15.5059 -3.99079 -28.4266 8.89905 28.6246 GPRESSAVG: 352000 -14.0815 -18.5333 -0.594956 -19.4523 -15.4822 -3.79828 -28.9714 8.53893 28.6183 TIMING: 352000 CPU: 921.174, 0.00259624/step Wall: 921.174, 0.00259624/step, 0.106734 hours remaining, 204.929688 MB of memory in use. ENERGY: 352000 604.2544 1773.7845 1739.9818 92.6146 -212478.3580 18457.2830 123.7346 0.0000 34591.7760 -155094.9291 299.9978 -189686.7051 -155004.2877 299.6623 45.6824 79.8181 562031.4718 -0.3269 -0.3151 LDB: ============= START OF LOAD BALANCING ============== 926.357 LDB: ============== END OF LOAD BALANCING =============== 926.357 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 926.359 LDB: ============= START OF LOAD BALANCING ============== 926.619 LDB: Largest compute 5788 load 0.017477 is 14.5% of average load 0.120149 LDB: Average compute 0.001340 is 1.1% of average load 0.120149 LDB: TIME 926.623 LOAD: AVG 0.120149 MAX 0.170638 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.152 MB LDB: TIME 926.624 LOAD: AVG 0.120149 MAX 0.170638 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.152 MB LDB: TIME 926.624 LOAD: AVG 0.120149 MAX 0.170638 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.152 MB LDB: ============== END OF LOAD BALANCING =============== 926.626 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 926.63 PRESSURE: 353000 -87.5018 -142.994 -16.3457 -66.4301 70.1476 60.0429 -18.5325 -5.27662 -26.3573 GPRESSURE: 353000 -57.0394 -163.705 -33.0844 -8.09376 112.74 77.6949 68.7689 27.6769 6.29201 PRESSAVG: 353000 40.373 -0.942232 16.6128 1.41828 -2.07915 -4.58818 18.7441 -9.93204 -24.1661 GPRESSAVG: 353000 40.2895 -1.18721 16.1499 1.16328 -2.28336 -4.99468 19.0839 -10.0136 -24.1563 TIMING: 353000 CPU: 923.785, 0.00261088/step Wall: 923.785, 0.00261088/step, 0.106611 hours remaining, 205.566406 MB of memory in use. ENERGY: 353000 569.6123 1764.0015 1756.4943 89.1436 -212075.5621 18241.7113 103.8184 0.0000 34523.0292 -155027.7516 299.4016 -189550.7808 -154935.0990 299.6748 -14.5705 20.6641 563166.3475 4.7093 4.6166 PRESSURE: 354000 -22.3623 155.256 -41.7191 -18.8675 -78.1917 91.9549 8.7482 93.2423 200 GPRESSURE: 354000 64.4497 93.5028 -28.6216 35.5024 -80.7114 9.50539 -93.1097 121.176 211.018 PRESSAVG: 354000 23.2304 -8.36252 5.3313 -11.4296 1.23842 -16.9975 5.31192 -50.5601 -14.622 GPRESSAVG: 354000 23.1376 -8.16318 5.46473 -11.0833 1.3398 -17.2505 4.69585 -50.2317 -14.7814 TIMING: 354000 CPU: 926.383, 0.00259776/step Wall: 926.383, 0.00259776/step, 0.105354 hours remaining, 205.566406 MB of memory in use. ENERGY: 354000 565.3169 1739.4502 1758.8404 95.5785 -211909.1188 18162.7281 104.0646 0.0000 34536.4850 -154946.6550 299.5183 -189483.1400 -154853.1339 299.6181 33.1488 64.9188 563389.9412 3.2822 3.2320 PRESSURE: 355000 -51.6913 -131.009 139.352 -90.4698 -75.3978 -11.0485 239.744 -51.6024 63.2389 GPRESSURE: 355000 -5.79448 -135.777 125.465 -22.4667 -64.6072 -4.43447 260.607 10.3021 90.6543 PRESSAVG: 355000 13.4525 0.454521 30.3318 -4.63638 -40.0186 7.07938 49.1059 -1.6317 32.5461 GPRESSAVG: 355000 13.6082 -0.167194 30.1114 -4.69538 -40.0145 7.11936 49.4691 -1.86396 32.2275 TIMING: 355000 CPU: 928.981, 0.00259836/step Wall: 928.981, 0.00259836/step, 0.104656 hours remaining, 205.566406 MB of memory in use. ENERGY: 355000 553.0097 1720.5751 1783.6878 95.3729 -211866.7864 18010.1159 112.1536 0.0000 34352.4629 -155239.4085 297.9224 -189591.8715 -155150.3751 299.6472 -21.2834 6.7509 561179.4961 1.9933 1.9404 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 WRITING COORDINATES TO DCD FILE Equilibration.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 -235.214 83.9951 82.9322 144.722 -9.01196 104.998 72.9138 27.2128 -124.578 GPRESSURE: 356000 -277.829 80.1733 105.151 263.973 47.4365 44.4924 110.377 18.5788 -43.3908 PRESSAVG: 356000 4.58818 -6.55846 -18.9412 26.6258 18.6455 -20.1965 -11.9935 -10.5132 -27.806 GPRESSAVG: 356000 4.01976 -6.54022 -18.5597 26.8872 18.8943 -19.8868 -12.1507 -10.6182 -27.6152 TIMING: 356000 CPU: 931.782, 0.00280079/step Wall: 931.782, 0.00280079/step, 0.112031 hours remaining, 205.566406 MB of memory in use. ENERGY: 356000 610.9384 1740.3485 1762.0878 89.4457 -212523.9271 18288.4169 109.2913 0.0000 34705.8634 -155217.5351 300.9872 -189923.3985 -155121.2153 298.7300 -122.9346 -91.2612 561263.7369 -1.5241 -1.5671 LDB: ============= START OF LOAD BALANCING ============== 936.963 LDB: ============== END OF LOAD BALANCING =============== 936.963 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 936.965 LDB: ============= START OF LOAD BALANCING ============== 937.225 LDB: Largest compute 5841 load 0.017654 is 14.7% of average load 0.120194 LDB: Average compute 0.001337 is 1.1% of average load 0.120194 LDB: TIME 937.228 LOAD: AVG 0.120194 MAX 0.17252 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.008 MB LDB: TIME 937.229 LOAD: AVG 0.120194 MAX 0.17252 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.211 MB LDB: TIME 937.229 LOAD: AVG 0.120194 MAX 0.17252 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.211 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 937.231 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 937.235 PRESSURE: 357000 -168.342 -108.587 98.9049 -369.546 -164.996 -31.6147 69.2714 -80.9114 -197.621 GPRESSURE: 357000 -156.409 -53.8768 76.0647 -395.424 -112.578 14.6557 57.2835 -176.714 -168.559 PRESSAVG: 357000 -10.4161 10.5011 -17.621 55.952 25.1698 47.3843 34.152 13.6706 -17.5114 GPRESSAVG: 357000 -10.3105 11.0726 -17.8564 55.5585 25.1699 47.2825 34.1253 13.6172 -17.8392 TIMING: 357000 CPU: 934.393, 0.00261128/step Wall: 934.393, 0.00261128/step, 0.103726 hours remaining, 206.527344 MB of memory in use. ENERGY: 357000 591.1740 1724.7331 1754.1314 99.0675 -212420.0540 18024.2278 112.0069 0.0000 34203.3548 -155911.3586 296.6292 -190114.7134 -155817.4774 298.4843 -176.9864 -145.8487 560763.5764 -0.9192 -0.9933 PRESSURE: 358000 60.6086 -3.53735 -209.218 -5.83369 -66.505 265.998 -66.6338 333.76 -325.592 GPRESSURE: 358000 97.7131 33.033 -249.33 94.854 -30.6914 239.491 -106.768 299.596 -308.026 PRESSAVG: 358000 -27.2847 -0.481997 19.5008 -46.2833 19.9251 21.5861 -16.4171 21.9054 13.7052 GPRESSAVG: 358000 -27.2563 -0.437157 19.5441 -46.6022 20.0239 21.8929 -16.0687 22.1529 13.7017 TIMING: 358000 CPU: 936.981, 0.00258777/step Wall: 936.981, 0.00258777/step, 0.102073 hours remaining, 206.527344 MB of memory in use. ENERGY: 358000 595.1848 1716.8748 1755.6791 98.2317 -212600.2666 18107.0696 122.0998 0.0000 34321.1170 -155884.0098 297.6505 -190205.1268 -155794.0139 297.2657 -110.4961 -80.3347 561956.8983 2.1152 2.1564 PRESSURE: 359000 12.3973 -20.2471 -12.4326 145.809 -24.8658 31.3241 19.1877 -4.00909 130.215 GPRESSURE: 359000 82.979 -58.0336 -13.5665 240.959 -36.2957 88.7959 -4.8423 7.5161 183.051 PRESSAVG: 359000 -31.7827 23.9542 9.60326 -17.5522 39.822 19.1046 -41.8494 -2.47681 -16.5152 GPRESSAVG: 359000 -32.078 23.8902 9.65535 -17.3359 39.8387 19.0673 -42.0085 -2.4957 -16.389 TIMING: 359000 CPU: 939.573, 0.00259141/step Wall: 939.573, 0.00259141/step, 0.101497 hours remaining, 206.527344 MB of memory in use. ENERGY: 359000 557.5427 1711.1099 1753.4662 98.0120 -213111.7917 18386.3880 110.7388 0.0000 34326.8244 -156167.7098 297.7000 -190494.5342 -156074.8179 297.0491 39.2488 76.5781 560204.1086 -2.8253 -2.8761 PRESSURE: 360000 -10.8089 -33.8293 -32.8001 25.1098 7.55276 -43.9561 -20.6179 -19.9005 -18.6162 GPRESSURE: 360000 5.23334 -51.9095 -42.0117 37.5523 49.3701 -29.1862 -37.8157 -72.7145 28.9644 PRESSAVG: 360000 -2.8243 19.5977 -2.9038 30.2118 -17.7057 -42.8085 -22.1729 -23.4543 19.8478 GPRESSAVG: 360000 -2.78829 20.0606 -2.9239 29.793 -17.6871 -42.7953 -22.2964 -23.3475 19.8177 TIMING: 360000 CPU: 942.171, 0.00259786/step Wall: 942.171, 0.00259786/step, 0.101028 hours remaining, 206.527344 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: 360000 605.5454 1789.1090 1754.3023 110.7566 -212811.2683 18274.7113 119.7720 0.0000 34567.9749 -155589.0969 299.7914 -190157.0718 -155501.9029 297.8891 -7.2908 27.8560 559700.0871 -0.2274 -0.2192 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 360000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 360000 WRITING COORDINATES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 360000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 947.688 LDB: ============== END OF LOAD BALANCING =============== 947.688 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 947.69 LDB: ============= START OF LOAD BALANCING ============== 947.949 LDB: Largest compute 5788 load 0.017371 is 14.4% of average load 0.120216 LDB: Average compute 0.001341 is 1.1% of average load 0.120216 LDB: TIME 947.953 LOAD: AVG 0.120216 MAX 0.17019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.297 MB LDB: TIME 947.953 LOAD: AVG 0.120216 MAX 0.17019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.297 MB LDB: TIME 947.953 LOAD: AVG 0.120216 MAX 0.17019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 947.955 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 947.96 PRESSURE: 361000 -77.0637 -41.2266 -72.6721 -60.8838 52.5622 57.4123 20.5348 143.231 48.3145 GPRESSURE: 361000 12.0243 18.4736 -124.768 -66.7065 63.2073 83.1422 -6.92637 166.941 68.2152 PRESSAVG: 361000 29.7825 13.8862 14.3573 64.5066 -8.22985 -26.0682 41.0516 -23.0657 -5.47209 GPRESSAVG: 361000 29.9014 13.0484 14.0626 64.9238 -8.40397 -26.2234 40.7228 -23.1594 -5.31443 TIMING: 361000 CPU: 945.116, 0.00294596/step Wall: 945.116, 0.00294596/step, 0.113747 hours remaining, 204.871094 MB of memory in use. ENERGY: 361000 599.8441 1774.3072 1740.9342 104.2890 -212803.6933 18582.1319 115.6135 0.0000 34576.7559 -155309.8173 299.8676 -189886.5732 -155219.9010 298.7970 7.9377 47.8156 562926.9715 5.3602 5.3943 PRESSURE: 362000 -71.5376 -44.2953 -105.677 70.1152 -241.497 -111.889 -118.774 -82.1684 -403.651 GPRESSURE: 362000 -4.10959 18.7285 -68.6143 110.621 -265.105 -94.9074 -202.53 -72.6014 -349.068 PRESSAVG: 362000 -9.77926 0.768674 5.53942 35.1093 19.5403 10.007 6.60086 2.65975 -0.31591 GPRESSAVG: 362000 -9.84063 1.19142 6.06201 34.7131 19.6175 10.5362 6.4514 2.07933 -0.639671 TIMING: 362000 CPU: 947.711, 0.00259475/step Wall: 947.711, 0.00259475/step, 0.0994655 hours remaining, 204.871094 MB of memory in use. ENERGY: 362000 631.6574 1746.9567 1767.1343 113.5409 -212483.3716 18090.6195 116.7735 0.0000 34580.7103 -155435.9790 299.9019 -190016.6893 -155345.3095 299.3306 -238.8953 -206.0942 561199.4945 3.1484 3.0457 PRESSURE: 363000 -205.163 -88.7038 41.2282 -161.361 189.202 -99.3209 94.308 -16.167 66.4631 GPRESSURE: 363000 -154.403 -70.09 61.5661 -213.936 234.92 -164.909 59.0372 -11.6829 87.9729 PRESSAVG: 363000 22.3141 -9.16482 7.90416 3.72201 -1.03745 3.8972 -9.0541 -22.9704 -21.2943 GPRESSAVG: 363000 22.555 -9.19977 7.64272 3.71726 -1.28602 4.11643 -8.75601 -22.7087 -21.1405 TIMING: 363000 CPU: 950.308, 0.00259683/step Wall: 950.308, 0.00259683/step, 0.0988237 hours remaining, 204.871094 MB of memory in use. ENERGY: 363000 581.2076 1758.3719 1751.7396 94.5751 -212361.5033 18360.7201 112.3257 0.0000 34474.6092 -155227.9543 298.9817 -189702.5635 -155138.9902 298.8660 16.8340 56.1632 560839.0671 -0.0059 0.0429 PRESSURE: 364000 -385.664 -112.648 -25.8626 -68.1989 -74.4615 6.63691 13.4818 4.63462 -177.427 GPRESSURE: 364000 -260.238 -134.293 -36.1609 -40.6323 -134.08 -78.0549 -31.0103 23.7922 -133.119 PRESSAVG: 364000 19.3375 15.9384 -7.95694 -1.50216 -3.88218 26.7468 -32.9474 1.4187 -6.86143 GPRESSAVG: 364000 19.0421 16.0246 -7.78297 -1.8064 -3.68448 26.4149 -32.8142 1.65725 -6.94479 TIMING: 364000 CPU: 952.904, 0.00259584/step Wall: 952.904, 0.00259584/step, 0.0980652 hours remaining, 204.871094 MB of memory in use. ENERGY: 364000 611.0296 1661.8873 1755.0817 114.5782 -212199.9625 17998.2947 109.2364 0.0000 34327.1511 -155622.7034 297.7029 -189949.8546 -155531.0302 298.7258 -212.5176 -175.8124 561160.1634 2.8646 2.8043 LDB: ============= START OF LOAD BALANCING ============== 958.085 LDB: ============== END OF LOAD BALANCING =============== 958.085 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 958.087 LDB: ============= START OF LOAD BALANCING ============== 958.348 LDB: Largest compute 5841 load 0.017182 is 14.3% of average load 0.120122 LDB: Average compute 0.001339 is 1.1% of average load 0.120122 LDB: TIME 958.351 LOAD: AVG 0.120122 MAX 0.172177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.406 MB LDB: TIME 958.352 LOAD: AVG 0.120122 MAX 0.172177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.609 MB LDB: TIME 958.352 LOAD: AVG 0.120122 MAX 0.172177 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.609 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 958.354 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 958.358 PRESSURE: 365000 20.0691 -6.97726 -84.0748 86.6723 -2.51318 -31.6134 -17.2747 8.51982 17.8037 GPRESSURE: 365000 98.9033 -79.5202 -140.855 35.7238 70.9202 -81.3515 -4.91802 40.9593 -33.9585 PRESSAVG: 365000 -33.5474 22.1275 -4.40085 41.8007 52.8138 9.14405 4.14107 -0.857845 -28.9005 GPRESSAVG: 365000 -33.4239 22.1496 -4.36758 42.3315 52.7723 9.10221 3.8793 -0.634971 -29.026 TIMING: 365000 CPU: 955.518, 0.00261407/step Wall: 955.518, 0.00261407/step, 0.0980276 hours remaining, 206.207031 MB of memory in use. ENERGY: 365000 612.8122 1751.9164 1780.0261 95.4290 -212614.1489 18339.1905 119.3112 0.0000 34440.1374 -155475.3261 298.6827 -189915.4635 -155381.9138 298.8050 11.7865 45.2883 561164.1018 -3.2114 -3.2259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366000 147.887 40.2085 103.29 -34.5878 -21.8087 74.3912 134.535 60.1048 104.94 GPRESSURE: 366000 241.272 156.257 51.0847 -100.564 2.77331 101.662 131.253 75.91 91.1156 PRESSAVG: 366000 -16.0962 -19.1952 -5.45158 -39.5025 33.8773 21.7602 -29.017 0.809368 10.66 GPRESSAVG: 366000 -16.0046 -19.3853 -5.38665 -39.4472 33.8944 21.9971 -29.022 0.616541 10.8716 TIMING: 366000 CPU: 958.129, 0.00261083/step Wall: 958.129, 0.00261083/step, 0.0971811 hours remaining, 206.410156 MB of memory in use. ENERGY: 366000 562.6306 1714.4133 1771.0114 107.9674 -212291.8093 18388.9018 97.5728 0.0000 34362.5675 -155286.7445 298.0100 -189649.3121 -155191.9923 298.4107 77.0060 111.7203 562685.6135 9.4804 9.5871 PRESSURE: 367000 116.331 146.187 31.96 78.3604 -142.763 155.328 -81.6452 104.406 70.9518 GPRESSURE: 367000 84.1259 103.866 82.4113 110.103 -48.1109 213.053 -41.4513 86.7373 111.683 PRESSAVG: 367000 -8.51515 9.74166 3.80666 -1.58136 14.0549 -20.6078 -14.2418 -6.70431 -0.456143 GPRESSAVG: 367000 -8.43643 10.1281 3.65213 -1.9994 14.0772 -20.6533 -14.0806 -7.24872 -0.623165 TIMING: 367000 CPU: 960.719, 0.00258982/step Wall: 960.719, 0.00258982/step, 0.0956794 hours remaining, 206.410156 MB of memory in use. ENERGY: 367000 561.3857 1759.2754 1762.0533 92.7570 -212391.3973 18431.8724 96.9487 0.0000 34508.1106 -155178.9943 299.2722 -189687.1050 -155079.8256 299.2726 14.8400 49.2326 562911.7779 1.6945 1.6725 PRESSURE: 368000 -41.2682 123.644 91.1224 193.358 -41.7485 32.3941 147.269 -79.4887 -219.531 GPRESSURE: 368000 13.4356 134.642 156.346 221.013 -41.8608 -0.911708 81.18 -61.8783 -172.89 PRESSAVG: 368000 -14.6073 23.6561 -20.1675 1.16672 29.8232 -2.56503 -23.8659 -27.6756 -1.25567 GPRESSAVG: 368000 -14.3004 23.4641 -19.791 1.90041 29.6755 -2.85637 -24.1639 -27.3342 -1.26335 TIMING: 368000 CPU: 963.313, 0.00259419/step Wall: 963.313, 0.00259419/step, 0.0951203 hours remaining, 206.410156 MB of memory in use. ENERGY: 368000 572.6022 1745.9616 1734.6501 98.6690 -212112.0870 18238.7672 113.7719 0.0000 34196.6522 -155411.0127 296.5711 -189607.6649 -155318.9794 299.1253 -100.8492 -67.1050 561434.2954 4.6534 4.7039 LDB: ============= START OF LOAD BALANCING ============== 968.493 LDB: ============== END OF LOAD BALANCING =============== 968.494 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 968.495 LDB: ============= START OF LOAD BALANCING ============== 968.756 LDB: Largest compute 5842 load 0.017584 is 14.6% of average load 0.120166 LDB: Average compute 0.001341 is 1.1% of average load 0.120166 LDB: TIME 968.759 LOAD: AVG 0.120166 MAX 0.171413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.371 MB LDB: TIME 968.76 LOAD: AVG 0.120166 MAX 0.171413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.574 MB LDB: TIME 968.76 LOAD: AVG 0.120166 MAX 0.171413 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.574 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 968.762 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 968.766 PRESSURE: 369000 71.0979 -83.6251 72.2052 23.5795 11.5114 -27.1778 -77.7381 -46.7162 489.649 GPRESSURE: 369000 74.0672 -118.119 -41.9152 -20.7396 62.6682 -50.7966 -123.095 -103.621 530.658 PRESSAVG: 369000 -24.2768 -12.9219 -23.9133 -29.0648 -35.777 -8.15161 -2.20229 -2.60659 66.3575 GPRESSAVG: 369000 -24.4568 -12.7 -24.7308 -29.2852 -35.7803 -7.93713 -1.93808 -2.3661 66.6169 TIMING: 369000 CPU: 965.919, 0.00260621/step Wall: 965.919, 0.00260621/step, 0.0948372 hours remaining, 206.402344 MB of memory in use. ENERGY: 369000 561.7290 1655.0214 1754.0018 100.4127 -212508.1191 18528.2605 102.2622 0.0000 34328.7526 -155477.6789 297.7167 -189806.4315 -155376.0523 298.5719 190.7526 222.4643 562344.8960 2.1012 2.1266 PRESSURE: 370000 -146.154 23.5158 -9.50795 -198.347 327.245 380.944 -63.8363 341.716 -227.109 GPRESSURE: 370000 -109.939 36.7869 15.8129 -173.766 382.8 432.012 -104.91 370.791 -212.216 PRESSAVG: 370000 -18.3048 -20.0677 -1.75495 -40.273 -7.85917 -4.21561 -29.5767 -8.32207 9.46831 GPRESSAVG: 370000 -18.0863 -19.6713 -1.56424 -40.1845 -7.4662 -4.17515 -29.6745 -8.59014 9.01994 TIMING: 370000 CPU: 968.517, 0.00259815/step Wall: 968.517, 0.00259815/step, 0.0938222 hours remaining, 206.402344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 568.8428 1787.1765 1740.2174 98.8398 -212462.0563 18271.7905 117.7251 0.0000 34560.7469 -155316.7174 299.7287 -189877.4643 -155225.4226 298.5530 -15.3393 20.2151 561371.1424 -5.5652 -5.5108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 370000 WRITING COORDINATES TO DCD FILE Equilibration.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 86.7936 -94.4589 -176.671 -52.2266 -95.962 -36.5187 -179.419 5.65581 104.655 GPRESSURE: 371000 154.199 -67.5205 -155.133 -13.9406 -66.7364 9.94175 -185.856 2.05439 89.9241 PRESSAVG: 371000 24.9112 3.31984 34.6166 2.56971 0.802241 -14.5574 17.1741 9.55578 -22.1657 GPRESSAVG: 371000 24.9443 3.52387 34.7765 2.36245 0.976059 -14.5637 17.4463 9.78096 -22.1281 TIMING: 371000 CPU: 971.3, 0.00278241/step Wall: 971.3, 0.00278241/step, 0.0997032 hours remaining, 206.402344 MB of memory in use. ENERGY: 371000 555.2408 1740.5477 1748.5660 93.2401 -212179.4645 18159.4714 103.6920 0.0000 34381.8752 -155396.8312 298.1775 -189778.7065 -155303.7721 298.9401 31.8288 59.1289 562145.6847 1.1826 1.2641 PRESSURE: 372000 10.4385 79.9418 -40.5043 124.463 -182.885 103.825 -91.8259 48.5642 -59.7348 GPRESSURE: 372000 77.286 140.326 12.8286 51.8486 -154.518 152.997 -58.0911 51.662 -60.0642 PRESSAVG: 372000 -3.11442 -1.25576 29.6339 -11.5515 33.5703 5.9666 3.69371 7.3114 -26.1927 GPRESSAVG: 372000 -3.04806 -1.57239 29.5229 -11.3275 33.6048 6.26759 3.1902 7.18216 -26.1606 TIMING: 372000 CPU: 973.888, 0.00258866/step Wall: 973.888, 0.00258866/step, 0.0920411 hours remaining, 206.402344 MB of memory in use. ENERGY: 372000 610.0179 1754.6839 1765.0888 95.7758 -211956.6882 17985.7487 115.8576 0.0000 34218.7576 -155410.7578 296.7628 -189629.5155 -155317.2747 298.6719 -77.3937 -45.7653 561698.3045 1.4210 1.4654 LDB: ============= START OF LOAD BALANCING ============== 979.07 LDB: ============== END OF LOAD BALANCING =============== 979.071 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 979.072 LDB: ============= START OF LOAD BALANCING ============== 979.333 LDB: Largest compute 5841 load 0.017439 is 14.5% of average load 0.120177 LDB: Average compute 0.001342 is 1.1% of average load 0.120177 LDB: TIME 979.336 LOAD: AVG 0.120177 MAX 0.17128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.758 MB LDB: TIME 979.337 LOAD: AVG 0.120177 MAX 0.17128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.758 MB LDB: TIME 979.337 LOAD: AVG 0.120177 MAX 0.17128 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.758 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 979.339 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 979.343 PRESSURE: 373000 -121.289 -59.6692 181.025 -70.199 -27.3842 95.3987 109.598 42.8115 -193.857 GPRESSURE: 373000 -35.3505 10.3077 108.432 -119.215 -45.7145 59.1269 140.404 77.459 -161.736 PRESSAVG: 373000 -11.028 20.7304 45.3223 7.53835 28.6519 10.0289 -36.247 22.4854 -8.77159 GPRESSAVG: 373000 -11.0768 20.6198 45.2665 7.49771 28.3634 9.32428 -36.2495 22.7435 -8.69575 TIMING: 373000 CPU: 976.495, 0.00260706/step Wall: 976.495, 0.00260706/step, 0.0919712 hours remaining, 205.382812 MB of memory in use. ENERGY: 373000 577.9072 1753.9866 1775.0008 104.2260 -211802.6615 17939.3911 119.6346 0.0000 34382.5560 -155149.9590 298.1834 -189532.5151 -155055.9661 298.9391 -114.1766 -80.9336 561569.1246 2.9508 2.8636 PRESSURE: 374000 -34.1041 -208.826 104.897 -78.046 24.8666 -85.1511 154.097 -115.223 -102.781 GPRESSURE: 374000 -40.1603 -237.512 98.7382 -10.6654 31.6195 -105.475 210.146 -106.303 -8.53104 PRESSAVG: 374000 -13.5128 -16.4647 24.7883 4.51621 10.0822 -10.7643 -0.0109059 -8.06259 8.52693 GPRESSAVG: 374000 -13.4529 -16.692 24.8302 4.70664 9.92134 -10.3251 0.295613 -8.27197 8.76691 TIMING: 374000 CPU: 979.087, 0.00259183/step Wall: 979.087, 0.00259183/step, 0.0907142 hours remaining, 205.382812 MB of memory in use. ENERGY: 374000 596.6787 1756.9052 1748.1409 98.4764 -212558.5510 18440.6831 113.9169 0.0000 34483.2472 -155320.5027 299.0566 -189803.7499 -155230.8910 298.8796 -37.3396 -5.6906 561024.1021 1.6988 1.7451 WRITING COORDINATES TO DCD FILE Equilibration.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: 375000 -60.6603 -234.831 -120.402 -214.837 -269.179 12.4457 105.985 59.4728 -42.5901 GPRESSURE: 375000 -16.5841 -150.062 -38.7023 -281.346 -221.385 82.5802 69.052 60.1231 -44.4433 PRESSAVG: 375000 20.3053 -17.3625 13.0491 5.10572 -20.4624 13.7855 31.2031 -2.7822 3.56982 GPRESSAVG: 375000 20.0798 -17.0543 13.3087 4.59321 -20.0575 14.0707 30.8799 -2.95213 3.4777 TIMING: 375000 CPU: 981.774, 0.00268667/step Wall: 981.774, 0.00268667/step, 0.093287 hours remaining, 205.382812 MB of memory in use. ENERGY: 375000 588.4687 1756.0306 1761.1972 100.0719 -212042.7435 18072.9634 117.9085 0.0000 34475.4796 -155170.6237 298.9892 -189646.1033 -155073.9535 298.9751 -124.1433 -94.1375 562063.3805 1.1376 1.1666 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 PRESSURE: 376000 -293.14 86.3905 -79.4554 -8.38051 -151.036 -86.4934 -65.3181 -15.5921 -19.259 GPRESSURE: 376000 -204.269 49.8381 -12.1429 18.6395 -143.326 -57.5044 -91.5492 26.2757 -19.3803 PRESSAVG: 376000 5.65592 26.1262 7.56447 -13.3995 35.6915 -6.47345 1.32204 -12.0193 -44.683 GPRESSAVG: 376000 5.79346 26.1567 7.4801 -13.2483 35.6823 -6.64656 1.77191 -11.7571 -44.5497 TIMING: 376000 CPU: 984.368, 0.00259383/step Wall: 984.368, 0.00259383/step, 0.0893431 hours remaining, 205.382812 MB of memory in use. ENERGY: 376000 593.9503 1755.7392 1746.2567 101.6371 -212149.6750 18115.0189 115.1976 0.0000 34627.1760 -155094.6991 300.3048 -189721.8751 -155000.5436 299.6820 -154.4784 -122.3248 561421.4654 -1.1118 -1.0246 LDB: ============= START OF LOAD BALANCING ============== 989.548 LDB: ============== END OF LOAD BALANCING =============== 989.548 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 989.549 LDB: ============= START OF LOAD BALANCING ============== 989.808 LDB: Largest compute 5788 load 0.017620 is 14.7% of average load 0.120204 LDB: Average compute 0.001342 is 1.1% of average load 0.120204 LDB: TIME 989.812 LOAD: AVG 0.120204 MAX 0.173449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.383 MB LDB: TIME 989.813 LOAD: AVG 0.120204 MAX 0.173449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.457 MB LDB: TIME 989.813 LOAD: AVG 0.120204 MAX 0.173449 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.457 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 989.815 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 989.819 PRESSURE: 377000 -37.3049 193.642 91.9767 70.8201 -131.353 -47.778 45.5881 -105.228 -245.29 GPRESSURE: 377000 -38.2397 283.462 87.6978 36.8117 -82.0753 -95.9881 41.7755 -32.5653 -196.193 PRESSAVG: 377000 10.0392 39.3956 -18.5902 53.8295 -45.9522 16.925 -41.3746 20.25 34.4175 GPRESSAVG: 377000 10.1767 39.3614 -18.5372 53.827 -45.9311 16.5757 -41.648 20.5819 34.274 TIMING: 377000 CPU: 986.975, 0.00260733/step Wall: 986.975, 0.00260733/step, 0.0890836 hours remaining, 206.410156 MB of memory in use. ENERGY: 377000 586.0529 1773.8093 1771.2859 102.0337 -211876.8066 18065.4088 107.2094 0.0000 34619.8602 -154851.1463 300.2414 -189471.0065 -154753.9950 300.0910 -137.9826 -105.5027 562653.0677 -0.4985 -0.4935 PRESSURE: 378000 -62.6673 -83.9804 -210.285 -121.298 67.8583 -140.558 -260.364 -63.6332 59.695 GPRESSURE: 378000 -36.6509 -78.1665 -223.195 -176.653 59.1257 -88.1019 -275.111 -64.7339 144.285 PRESSAVG: 378000 -0.474968 10.4175 23.9395 -12.2335 -35.2559 -11.0993 23.3663 -10.4548 35.5111 GPRESSAVG: 378000 -0.316528 10.028 24.0867 -12.3989 -35.3228 -11.122 23.2749 -10.5531 35.569 TIMING: 378000 CPU: 989.572, 0.00259698/step Wall: 989.572, 0.00259698/step, 0.0880088 hours remaining, 206.410156 MB of memory in use. ENERGY: 378000 584.6952 1697.1442 1758.7255 105.8841 -211776.1765 18157.7436 110.4557 0.0000 34416.3748 -154945.1533 298.4766 -189361.5281 -154853.5068 300.1094 21.6286 55.5867 561749.5792 -0.0732 -0.0234 PRESSURE: 379000 -127.384 -91.2518 -33.8715 -62.6037 -24.2582 -10.39 70.7785 -12.8534 167.261 GPRESSURE: 379000 -117.505 -92.4149 59.1248 -77.6689 31.2644 -11.7927 -7.57373 6.16627 191.75 PRESSAVG: 379000 -1.48189 -8.86968 -7.22634 15.6221 -27.3919 -34.3704 17.9776 21.6085 38.078 GPRESSAVG: 379000 -1.58398 -8.33425 -7.08605 15.1104 -27.285 -34.196 18.1835 21.1055 38.2494 TIMING: 379000 CPU: 992.167, 0.00259507/step Wall: 992.167, 0.00259507/step, 0.0872232 hours remaining, 206.410156 MB of memory in use. ENERGY: 379000 618.2993 1755.2102 1761.3192 104.5514 -212498.1716 18314.6367 114.1008 0.0000 34728.0544 -155101.9996 301.1797 -189830.0540 -155010.9720 299.7830 5.2063 35.1697 561668.2228 3.0680 3.1268 PRESSURE: 380000 -55.0005 180.499 84.1457 110.492 145.934 1.99131 78.0311 55.1231 -84.1336 GPRESSURE: 380000 -97.6021 168.51 119.019 163.013 209.823 -23.4938 88.9092 111.586 -6.49629 PRESSAVG: 380000 -22.0379 -16.0692 -30.4059 -20.5961 28.5027 -11.5072 28.3276 19.6237 14.6655 GPRESSAVG: 380000 -22.0464 -16.0085 -30.4404 -19.7157 28.3722 -11.3479 28.4044 19.6194 14.8171 TIMING: 380000 CPU: 994.754, 0.00258659/step Wall: 994.754, 0.00258659/step, 0.0862196 hours remaining, 206.410156 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: 380000 577.1722 1739.5905 1765.3607 103.4418 -212535.1536 18366.9185 106.3682 0.0000 34597.7836 -155278.5181 300.0499 -189876.3016 -155189.0887 299.1927 2.2666 35.2415 560743.1997 7.0434 7.0476 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING COORDINATES TO DCD FILE Equilibration.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 ============== 999.951 LDB: ============== END OF LOAD BALANCING =============== 999.952 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 999.953 LDB: ============= START OF LOAD BALANCING ============== 1000.21 LDB: Largest compute 5841 load 0.017676 is 14.7% of average load 0.120271 LDB: Average compute 0.001338 is 1.1% of average load 0.120271 LDB: TIME 1000.22 LOAD: AVG 0.120271 MAX 0.170597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.723 MB LDB: TIME 1000.22 LOAD: AVG 0.120271 MAX 0.170597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.926 MB LDB: TIME 1000.22 LOAD: AVG 0.120271 MAX 0.170597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1000.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1000.22 PRESSURE: 381000 63.0679 75.9588 39.1669 90.3216 -294.924 57.923 14.0378 86.0813 -5.83359 GPRESSURE: 381000 124.494 48.7006 45.5969 70.6704 -250.691 42.3662 3.98371 94.9059 -18.5499 PRESSAVG: 381000 18.8032 -13.3935 -21.15 -22.9051 25.5055 -0.35143 -49.6245 1.2892 -47.9322 GPRESSAVG: 381000 18.6375 -13.45 -21.4165 -23.0911 25.7139 -0.301437 -49.8328 1.48298 -48.2133 TIMING: 381000 CPU: 997.38, 0.0026267/step Wall: 997.38, 0.0026267/step, 0.0868269 hours remaining, 205.632812 MB of memory in use. ENERGY: 381000 608.6361 1743.3857 1754.8332 100.8880 -212132.1023 18186.6270 102.6859 0.0000 34373.6083 -155261.4381 298.1058 -189635.0464 -155164.6363 299.3386 -79.2300 -48.2488 561110.8730 -1.2078 -1.2873 PRESSURE: 382000 152.461 -58.474 84.4177 61.9639 157.16 91.3992 208.053 -0.377116 78.1621 GPRESSURE: 382000 161.09 -101.018 37.3279 105.548 232.253 60.3245 218.83 114.037 96.2662 PRESSAVG: 382000 -4.01366 -9.79414 -13.2529 -10.0991 8.54213 -10.8229 -22.1091 3.52189 -14.0732 GPRESSAVG: 382000 -4.10156 -10.1959 -12.8577 -10.1496 8.41877 -10.8943 -22.3142 3.34322 -13.8972 TIMING: 382000 CPU: 999.98, 0.0025995/step Wall: 999.98, 0.0025995/step, 0.0852057 hours remaining, 205.890625 MB of memory in use. ENERGY: 382000 598.1385 1721.8941 1761.5618 94.8781 -212118.7102 18419.2148 110.5772 0.0000 34438.9283 -154973.5174 298.6722 -189412.4457 -154874.1660 299.8279 129.2609 163.2031 561590.1956 -3.1816 -3.1933 PRESSURE: 383000 79.7453 -1.75686 -17.7855 -116.359 -286.947 -102.553 5.90402 -94.5639 -130.273 GPRESSURE: 383000 90.6955 -42.0663 36.6669 -81.3573 -246.543 -125.423 -27.7097 -54.6521 -80.8559 PRESSAVG: 383000 -21.4972 -18.0711 -4.30856 -11.9982 7.38999 -1.7618 -3.68301 -18.4799 12.7443 GPRESSAVG: 383000 -21.6581 -17.9668 -4.57002 -11.9868 7.45328 -1.52141 -3.55051 -18.5118 12.7705 TIMING: 383000 CPU: 1002.58, 0.00259828/step Wall: 1002.58, 0.00259828/step, 0.0844441 hours remaining, 205.890625 MB of memory in use. ENERGY: 383000 581.1749 1739.7881 1764.6536 93.1292 -211833.1832 18075.8999 110.7751 0.0000 34714.4026 -154753.3598 301.0613 -189467.7624 -154658.4650 299.6625 -112.4916 -78.9010 563387.5331 -0.4543 -0.4781 PRESSURE: 384000 -169.425 -186.524 5.82782 -192.7 56.5137 24.7399 137.158 -98.0602 59.1656 GPRESSURE: 384000 -148.244 -241.964 0.804143 -134.846 74.0348 -1.61903 168.659 -140.465 110.221 PRESSAVG: 384000 -5.82436 -36.4708 -1.96501 -27.9339 20.4412 -20.8324 21.4436 -1.56644 -7.56703 GPRESSAVG: 384000 -5.44421 -36.6361 -1.7872 -27.8005 20.5516 -20.843 21.8548 -1.86697 -7.79849 TIMING: 384000 CPU: 1005.17, 0.00259003/step Wall: 1005.17, 0.00259003/step, 0.0834565 hours remaining, 205.890625 MB of memory in use. ENERGY: 384000 594.7175 1716.6539 1745.7442 87.1056 -212118.1422 18303.7330 114.1251 0.0000 34557.9497 -154998.1130 299.7045 -189556.0627 -154908.3177 300.2195 -17.9152 12.0039 562541.0785 2.3499 2.4363 LDB: ============= START OF LOAD BALANCING ============== 1010.35 LDB: ============== END OF LOAD BALANCING =============== 1010.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1010.35 LDB: ============= START OF LOAD BALANCING ============== 1010.61 LDB: Largest compute 5788 load 0.017567 is 14.6% of average load 0.120152 LDB: Average compute 0.001344 is 1.1% of average load 0.120152 LDB: TIME 1010.61 LOAD: AVG 0.120152 MAX 0.170101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.383 MB LDB: TIME 1010.61 LOAD: AVG 0.120152 MAX 0.170101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: TIME 1010.61 LOAD: AVG 0.120152 MAX 0.170101 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.59 MB LDB: ============== END OF LOAD BALANCING =============== 1010.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1010.62 PRESSURE: 385000 -244.938 46.5826 -54.2464 37.2535 -315.278 -40.1344 -42.6796 -10.4949 -73.8642 GPRESSURE: 385000 -206.626 -24.2925 -57.7566 42.7627 -320.642 8.5185 -34.5002 22.503 -25.1062 PRESSAVG: 385000 1.30254 -34.4581 12.9382 -43.6808 -4.46044 14.5523 29.1385 -5.4966 -14.2233 GPRESSAVG: 385000 0.984843 -34.3846 13.0397 -44.1724 -4.61445 14.419 28.7019 -5.32508 -14.0141 TIMING: 385000 CPU: 1007.77, 0.00260331/step Wall: 1007.77, 0.00260331/step, 0.0831613 hours remaining, 205.382812 MB of memory in use. ENERGY: 385000 575.6113 1757.5434 1786.4172 101.1588 -211412.9359 17752.5456 101.9566 0.0000 34322.0674 -155015.6357 297.6588 -189337.7030 -154921.0253 299.3799 -211.3600 -184.1248 562830.7322 -5.7937 -5.8812 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 385000 WRITING COORDINATES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 385000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 386000 166.554 204.977 63.3139 178.195 -26.1143 134.104 15.0421 121.572 87.1578 GPRESSURE: 386000 224.301 130.5 59.7381 141.306 -13.268 128.323 -13.5348 112.664 113.878 PRESSAVG: 386000 32.6589 28.8726 23.7561 20.1907 -8.87266 -15.7863 -2.06427 -2.34031 -42.0238 GPRESSAVG: 386000 32.6208 29.1095 23.7349 20.1568 -8.70928 -15.9772 -1.77599 -1.95691 -42.2866 TIMING: 386000 CPU: 1010.5, 0.00273075/step Wall: 1010.5, 0.00273075/step, 0.0864738 hours remaining, 205.507812 MB of memory in use. ENERGY: 386000 620.0570 1718.8285 1767.7365 95.8565 -212432.3896 18416.1430 116.1286 0.0000 34613.8415 -155083.7980 300.1892 -189697.6396 -154988.5146 299.6975 75.8658 108.3038 559353.5035 -6.0792 -6.1250 PRESSURE: 387000 32.7872 -15.4685 -60.2447 -137.933 -45.8823 -129.316 -35.2728 -199.531 -382.863 GPRESSURE: 387000 94.5473 -45.8654 -37.7118 -114.276 -25.0127 -182.892 -41.8748 -169.39 -361.014 PRESSAVG: 387000 -13.7772 9.93392 22.6213 -5.21148 40.3669 7.04169 10.6278 4.71915 -12.1858 GPRESSAVG: 387000 -13.6375 9.6494 22.3573 -5.27578 40.0187 7.40673 10.6966 4.27633 -12.1218 TIMING: 387000 CPU: 1013.09, 0.00259148/step Wall: 1013.09, 0.00259148/step, 0.0813437 hours remaining, 205.507812 MB of memory in use. ENERGY: 387000 573.3804 1754.1518 1785.4124 113.6733 -212057.4420 18059.6483 122.0793 0.0000 34799.0658 -154850.0306 301.7955 -189649.0964 -154757.4781 300.1966 -131.9861 -97.1599 562739.0207 4.8013 4.7532 PRESSURE: 388000 23.3797 58.6277 -82.4503 -56.197 -77.4405 -154.543 29.0849 -109.652 -73.535 GPRESSURE: 388000 81.7973 87.9864 -95.733 -7.50583 -58.963 -136.282 127.877 -66.2623 -58.8988 PRESSAVG: 388000 2.007 5.73976 -9.93646 -27.8263 -34.7492 30.3606 13.2449 9.9633 9.11218 GPRESSAVG: 388000 1.82358 5.70599 -10.2423 -27.8924 -34.5541 30.2346 13.4482 10.1871 8.84999 TIMING: 388000 CPU: 1015.69, 0.00259259/step Wall: 1015.69, 0.00259259/step, 0.0806585 hours remaining, 205.507812 MB of memory in use. ENERGY: 388000 609.4872 1744.6787 1760.7738 88.4330 -212589.6896 18257.4230 119.8653 0.0000 34548.9336 -155460.0949 299.6263 -190009.0286 -155373.2076 299.6524 -42.5319 -12.0215 561704.4522 -7.8767 -7.9602 LDB: ============= START OF LOAD BALANCING ============== 1020.87 LDB: ============== END OF LOAD BALANCING =============== 1020.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1020.87 LDB: ============= START OF LOAD BALANCING ============== 1021.13 LDB: Largest compute 5788 load 0.017558 is 14.6% of average load 0.120225 LDB: Average compute 0.001339 is 1.1% of average load 0.120225 LDB: TIME 1021.13 LOAD: AVG 0.120225 MAX 0.170975 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.41 MB LDB: TIME 1021.13 LOAD: AVG 0.120225 MAX 0.170975 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.43 MB LDB: TIME 1021.13 LOAD: AVG 0.120225 MAX 0.170975 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.43 MB LDB: ============== END OF LOAD BALANCING =============== 1021.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1021.14 PRESSURE: 389000 -20.7681 92.715 -248.077 50.1093 167.373 103.297 -247.57 39.093 -273.554 GPRESSURE: 389000 50.1601 50.6818 -260.974 115.589 120.969 220.125 -255.956 0.501975 -198.248 PRESSAVG: 389000 -45.8977 21.4623 -35.8132 -18.9617 38.6773 -21.0986 -39.9163 -13.9048 21.4532 GPRESSAVG: 389000 -46.0314 20.9459 -35.5149 -18.8497 38.77 -21.2381 -40.2141 -13.6591 21.4676 TIMING: 389000 CPU: 1018.29, 0.00260402/step Wall: 1018.29, 0.00260402/step, 0.0802905 hours remaining, 205.894531 MB of memory in use. ENERGY: 389000 580.3242 1747.3507 1795.4211 105.1314 -212540.4774 18281.5621 112.2764 0.0000 34342.4417 -155575.9698 297.8355 -189918.4114 -155485.2491 298.3514 -42.3165 -9.0394 562131.5806 4.7443 4.7354 PRESSURE: 390000 -296.411 30.8018 -0.741901 63.5286 -47.4967 73.1626 -39.702 95.4985 154.693 GPRESSURE: 390000 -312.539 -74.4415 3.49032 123.388 31.5361 41.3892 -67.8672 133.888 181.693 PRESSAVG: 390000 -8.79888 -3.34464 12.9543 9.75909 32.4665 11.1693 7.11434 10.9921 -15.1985 GPRESSAVG: 390000 -8.72181 -3.14475 13.0301 9.72862 32.3599 11.1644 7.10823 10.7079 -15.0093 TIMING: 390000 CPU: 1020.88, 0.00258688/step Wall: 1020.88, 0.00258688/step, 0.0790434 hours remaining, 205.894531 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: 390000 598.1802 1739.9625 1762.4587 93.5189 -212468.0396 18204.4644 96.5020 0.0000 34448.3489 -155524.6041 298.7539 -189972.9530 -155426.0863 298.2362 -63.0717 -33.1034 560749.2840 2.8230 2.8763 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 390000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 390000 WRITING COORDINATES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 390000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 391000 -25.9545 -18.6764 20.7905 15.1501 -220.891 -27.1078 -9.22804 -38.1862 -96.2499 GPRESSURE: 391000 14.8807 -55.951 2.02224 9.8251 -179.175 -39.3913 64.2949 -97.783 -78.475 PRESSAVG: 391000 68.1384 -1.20397 -19.3421 14.9465 -53.1437 -30.6137 -0.868417 -34.2267 -29.7154 GPRESSAVG: 391000 67.8649 -1.35646 -19.3949 15.3111 -53.2325 -30.7805 -0.925411 -34.1413 -29.3357 TIMING: 391000 CPU: 1023.78, 0.00290537/step Wall: 1023.78, 0.00290537/step, 0.0879682 hours remaining, 205.894531 MB of memory in use. ENERGY: 391000 576.3721 1738.9546 1770.4272 110.1664 -212686.5240 18343.5803 110.5939 0.0000 34466.2093 -155570.2200 298.9088 -190036.4294 -155484.2680 297.5838 -114.3651 -80.9230 562930.0677 -4.9069 -4.9011 PRESSURE: 392000 232.916 -86.9579 173.869 -74.3532 90.5472 104.069 231.235 146.199 43.1969 GPRESSURE: 392000 275.886 -73.3083 168.033 -69.0025 67.5157 99.6008 143.265 132.636 114.032 PRESSAVG: 392000 45.8367 -16.4683 25.6785 -44.1328 -28.5602 -31.7996 36.5108 -30.6068 -26.2895 GPRESSAVG: 392000 45.8478 -15.7831 25.4448 -44.661 -28.4369 -31.3239 36.3735 -30.3876 -26.5094 TIMING: 392000 CPU: 1026.38, 0.00259606/step Wall: 1026.38, 0.00259606/step, 0.0778818 hours remaining, 205.894531 MB of memory in use. ENERGY: 392000 581.7936 1741.4084 1773.0475 94.5360 -212605.7256 18623.6864 109.3896 0.0000 34522.5852 -155159.2789 299.3978 -189681.8641 -155068.5526 299.1325 122.2202 152.4780 561080.9325 -3.0043 -3.0328 LDB: ============= START OF LOAD BALANCING ============== 1031.56 LDB: ============== END OF LOAD BALANCING =============== 1031.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1031.56 LDB: ============= START OF LOAD BALANCING ============== 1031.82 LDB: Largest compute 5788 load 0.017899 is 14.9% of average load 0.120163 LDB: Average compute 0.001339 is 1.1% of average load 0.120163 LDB: TIME 1031.83 LOAD: AVG 0.120163 MAX 0.170671 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.895 MB LDB: TIME 1031.83 LOAD: AVG 0.120163 MAX 0.170671 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: TIME 1031.83 LOAD: AVG 0.120163 MAX 0.170671 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1031.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1031.83 PRESSURE: 393000 -247.044 53.993 26.8401 -14.9634 -146.848 34.4542 41.5275 -4.86555 43.8292 GPRESSURE: 393000 -239.617 57.4223 40.961 -33.3938 -81.4142 54.0012 152.512 -8.14893 57.5995 PRESSAVG: 393000 4.90223 -12.7808 5.92037 -35.3192 3.86121 -28.7397 -0.849029 -16.9786 -3.29028 GPRESSAVG: 393000 4.9548 -12.9107 6.26262 -35.4152 3.86041 -28.8585 -0.336169 -17.6193 -3.39312 TIMING: 393000 CPU: 1028.98, 0.00260516/step Wall: 1028.98, 0.00260516/step, 0.0774311 hours remaining, 206.925781 MB of memory in use. ENERGY: 393000 567.2066 1761.9229 1748.8889 101.0081 -212157.3220 18105.1748 111.6264 0.0000 34342.1737 -155419.3207 297.8331 -189761.4944 -155320.0746 298.9953 -116.6877 -87.8105 562055.7602 1.8244 1.8074 PRESSURE: 394000 -305.06 -72.626 -94.8913 -78.6728 44.0649 49.7931 -50.2087 15.2662 -190.825 GPRESSURE: 394000 -264.27 -115.06 -10.2677 -69.6359 94.4817 43.5416 -61.9427 -44.6081 -184.804 PRESSAVG: 394000 -13.3875 4.79556 26.7776 -21.6384 8.65387 -11.3321 -7.92805 -25.6277 0.610393 GPRESSAVG: 394000 -13.346 4.55852 27.134 -20.9652 8.7041 -11.2837 -8.40988 -25.4481 0.733163 TIMING: 394000 CPU: 1031.58, 0.00259197/step Wall: 1031.58, 0.00259197/step, 0.0763192 hours remaining, 206.992188 MB of memory in use. ENERGY: 394000 576.1890 1752.0091 1766.1667 99.9306 -212462.6069 18307.3606 102.5816 0.0000 34384.2937 -155474.0757 298.1984 -189858.3693 -155387.8362 298.8633 -150.6067 -118.1974 561363.9282 -1.3744 -1.3029 PRESSURE: 395000 55.7484 -105.873 -103.149 -65.1452 -110 113.887 8.93104 36.1818 12.082 GPRESSURE: 395000 100.212 -154.459 -124.124 -54.0706 -60.0631 162.465 60.7423 26.215 15.8529 PRESSAVG: 395000 -2.12375 5.35304 -2.61271 -5.67321 -1.9617 10.319 10.793 11.158 -7.86543 GPRESSAVG: 395000 -2.21479 5.39466 -3.11201 -5.90891 -2.15345 10.2036 11.0964 11.6919 -7.88664 TIMING: 395000 CPU: 1034.17, 0.00259022/step Wall: 1034.17, 0.00259022/step, 0.0755482 hours remaining, 206.992188 MB of memory in use. ENERGY: 395000 574.1116 1729.6932 1757.7882 87.7564 -212706.3623 18401.6251 108.6613 0.0000 34761.2159 -155285.5106 301.4673 -190046.7265 -155189.4201 299.1652 -14.0566 18.6674 561127.7119 -3.9836 -4.0850 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 395000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 395000 WRITING COORDINATES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 395000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 396000 -3.74776 -25.8446 14.2434 -110.25 -75.8432 -58.6129 66.0705 11.4099 -10.0205 GPRESSURE: 396000 18.0565 -73.1451 29.327 7.6115 -11.319 -44.7083 19.4931 9.40289 -0.603329 PRESSAVG: 396000 3.64962 -19.5644 -21.1971 -8.07145 -8.07247 33.5906 0.970394 16.9251 5.43873 GPRESSAVG: 396000 3.58788 -19.9129 -21.3504 -7.92837 -8.01642 33.667 0.909366 16.483 5.28128 TIMING: 396000 CPU: 1036.78, 0.00261066/step Wall: 1036.78, 0.00261066/step, 0.0754191 hours remaining, 206.992188 MB of memory in use. ENERGY: 396000 641.3135 1757.7693 1758.0184 90.4064 -212135.8747 18438.6410 109.2904 0.0000 34404.9735 -154935.4622 298.3778 -189340.4358 -154842.7538 299.4649 -29.8705 2.0447 562590.6069 0.3386 0.2842 LDB: ============= START OF LOAD BALANCING ============== 1041.96 LDB: ============== END OF LOAD BALANCING =============== 1041.96 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1041.96 LDB: ============= START OF LOAD BALANCING ============== 1042.22 LDB: Largest compute 5788 load 0.018077 is 15.0% of average load 0.120232 LDB: Average compute 0.001344 is 1.1% of average load 0.120232 LDB: TIME 1042.22 LOAD: AVG 0.120232 MAX 0.170726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.734 MB LDB: TIME 1042.22 LOAD: AVG 0.120232 MAX 0.170726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.938 MB LDB: TIME 1042.22 LOAD: AVG 0.120232 MAX 0.170726 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.938 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1042.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1042.23 PRESSURE: 397000 -218.424 -115.634 -91.7744 -140.271 94.071 7.38295 -13.5424 -26.0752 128.884 GPRESSURE: 397000 -196.263 -180.92 -148.683 -76.7473 145.079 5.52765 5.54111 -36.8828 151.931 PRESSAVG: 397000 3.03777 -12.5994 -16.6532 -12.4352 -9.01418 -26.7555 -23.4604 -32.1854 -5.83733 GPRESSAVG: 397000 3.21205 -12.1127 -16.5356 -12.4587 -9.18212 -26.638 -23.44 -32.3159 -5.91282 TIMING: 397000 CPU: 1039.38, 0.00260583/step Wall: 1039.38, 0.00260583/step, 0.0745558 hours remaining, 205.382812 MB of memory in use. ENERGY: 397000 622.6133 1764.6938 1764.0923 102.2231 -212348.9593 18194.0261 114.8055 0.0000 34797.2947 -154989.2104 301.7802 -189786.5051 -154890.5896 299.9150 1.5105 33.5823 560220.4811 -3.9379 -3.9610 PRESSURE: 398000 -19.6289 -93.4737 -94.5951 -76.2057 126.301 25.6563 -46.4921 -12.3987 143.981 GPRESSURE: 398000 -22.537 -147.542 -68.5942 -34.8615 193.998 21.7 -142.82 15.4407 164.985 PRESSAVG: 398000 18.2888 -16.144 2.70357 -22.528 -25.0442 -7.83795 -39.6802 -13.8348 11.1948 GPRESSAVG: 398000 18.373 -16.1315 2.91709 -22.766 -25.1597 -7.55398 -39.6519 -13.6777 11.1574 TIMING: 398000 CPU: 1041.98, 0.00259907/step Wall: 1041.98, 0.00259907/step, 0.0736403 hours remaining, 205.382812 MB of memory in use. ENERGY: 398000 601.3586 1802.4432 1776.7050 116.2727 -212801.7240 18548.2036 113.6975 0.0000 34543.3070 -155299.7364 299.5775 -189843.0435 -155203.5950 300.0226 83.5511 112.1485 561109.4528 1.4798 1.4569 PRESSURE: 399000 243.254 2.52664 -50.3188 -16.3845 -53.9536 -134.572 -64.5711 -187.894 -113.595 GPRESSURE: 399000 282.5 45.689 -11.4875 -99.4013 -62.1135 -113.128 -133.451 -234.103 -46.4979 PRESSAVG: 399000 18.5891 -5.92434 27.0442 -14.7842 29.3004 -5.87235 -6.17221 3.9142 -37.7791 GPRESSAVG: 399000 18.3315 -6.00976 26.9987 -14.7963 29.1998 -6.11724 -6.41756 3.85894 -37.4321 TIMING: 399000 CPU: 1044.58, 0.0025992/step Wall: 1044.58, 0.0025992/step, 0.0729221 hours remaining, 205.382812 MB of memory in use. ENERGY: 399000 584.3963 1731.2078 1753.7328 93.3209 -212533.9435 18481.1877 106.3281 0.0000 34354.1010 -155429.6689 297.9366 -189783.7700 -155338.0919 299.0466 25.2351 57.9629 562861.9779 3.3701 3.3664 PRESSURE: 400000 -53.8679 -71.8679 -102.629 -84.169 166.11 146.451 20.2836 120.716 156.602 GPRESSURE: 400000 -35.8575 -71.1468 -172.228 -75.422 225.03 118.093 113.154 188.361 179.453 PRESSAVG: 400000 47.5666 5.78292 36.3816 16.9959 -45.2153 -33.1691 32.8169 -19.4498 -9.44101 GPRESSAVG: 400000 47.708 5.72857 36.2784 17.4027 -45.3118 -33.205 32.6269 -19.8053 -9.66681 TIMING: 400000 CPU: 1047.18, 0.00259869/step Wall: 1047.18, 0.00259869/step, 0.0721858 hours remaining, 205.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 595.9813 1754.0923 1782.4656 94.3892 -212752.2490 18595.3447 113.3624 0.0000 34336.1238 -155480.4897 297.7807 -189816.6135 -155392.0098 298.4062 89.6148 122.8753 561012.8595 -2.3632 -2.4235 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 400000 WRITING COORDINATES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 400000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1053.23 LDB: ============== END OF LOAD BALANCING =============== 1053.23 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1053.23 LDB: ============= START OF LOAD BALANCING ============== 1053.49 LDB: Largest compute 5841 load 0.017325 is 14.4% of average load 0.120281 LDB: Average compute 0.001345 is 1.1% of average load 0.120281 LDB: TIME 1053.49 LOAD: AVG 0.120281 MAX 0.17179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.383 MB LDB: TIME 1053.49 LOAD: AVG 0.120281 MAX 0.17179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.383 MB LDB: TIME 1053.49 LOAD: AVG 0.120281 MAX 0.17179 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.383 MB LDB: ============== END OF LOAD BALANCING =============== 1053.49 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1053.5 PRESSURE: 401000 2.33221 35.0954 102.665 29.3082 112.884 155.967 235.497 38.3145 -297.847 GPRESSURE: 401000 4.25371 64.2832 6.49788 81.4367 170.947 162.267 327.174 17.735 -256.161 PRESSAVG: 401000 19.7047 20.9023 -14.8785 33.4443 -16.183 -27.4038 7.03965 -36.2599 -2.12352 GPRESSAVG: 401000 19.7039 20.5861 -14.6897 33.2834 -16.0308 -27.1878 7.29582 -36.1054 -2.2848 TIMING: 401000 CPU: 1050.65, 0.00347222/step Wall: 1050.65, 0.00347222/step, 0.0954861 hours remaining, 206.152344 MB of memory in use. ENERGY: 401000 576.2757 1738.3680 1764.5660 89.5158 -212086.5285 18261.2408 110.0090 0.0000 34418.1590 -155128.3941 298.4921 -189546.5531 -155034.2348 299.2444 -60.8771 -26.9866 561294.6334 0.4660 0.4628 PRESSURE: 402000 -122.23 68.9198 -69.6253 97.7473 -239.775 74.1231 -77.672 166.168 -19.3825 GPRESSURE: 402000 -44.4619 -62.2235 -78.3396 215.89 -241.517 97.1059 24.4105 88.7076 0.276413 PRESSAVG: 402000 -35.5331 -34.0472 -24.76 -53.7293 12.1081 -9.3425 3.10629 -2.53599 12.2013 GPRESSAVG: 402000 -35.7432 -34.1773 -25.1603 -53.7249 11.9015 -9.16625 3.21321 -2.36258 12.2689 TIMING: 402000 CPU: 1053.25, 0.00259732/step Wall: 1053.25, 0.00259732/step, 0.0707047 hours remaining, 206.218750 MB of memory in use. ENERGY: 402000 611.4339 1763.4755 1747.3472 99.7954 -212096.3857 18084.4461 111.0361 0.0000 34391.9416 -155286.9099 298.2648 -189678.8515 -155194.1217 299.6239 -127.1291 -95.2340 563664.6802 -3.7412 -3.8576 PRESSURE: 403000 351.203 117.664 -45.4148 146.371 69.2129 32.5918 33.1529 48.2944 -135.153 GPRESSURE: 403000 402.783 106.085 3.46068 110.909 79.2676 9.19919 131.081 90.5153 -93.3707 PRESSAVG: 403000 17.6933 -19.3596 -1.40233 -2.09529 5.47456 -22.0211 -3.51694 10.6136 -32.1086 GPRESSAVG: 403000 17.5479 -18.9365 -0.912563 -2.09034 5.59251 -21.9214 -3.86514 11.008 -32.2538 TIMING: 403000 CPU: 1055.84, 0.00259467/step Wall: 1055.84, 0.00259467/step, 0.0699119 hours remaining, 206.218750 MB of memory in use. ENERGY: 403000 595.3532 1743.5093 1763.5375 100.0617 -212406.3180 18400.6959 111.7686 0.0000 34410.7361 -155280.6557 298.4277 -189691.3918 -155180.8150 299.2332 95.0876 129.5599 562667.3842 -2.9802 -3.0378 PRESSURE: 404000 -246.218 137.002 -71.3846 232.699 67.9314 -61.3236 -242.612 -22.5478 383.902 GPRESSURE: 404000 -211.811 194.866 -71.7766 207.909 121.376 -67.2229 -205.911 -22.6637 381.55 PRESSAVG: 404000 15.7305 11.1254 -14.9918 44.1006 -11.651 -5.71954 -28.4608 25.1756 -14.0609 GPRESSAVG: 404000 15.6058 11.1993 -14.8124 44.0671 -11.9188 -6.04234 -28.4677 24.5929 -13.9173 TIMING: 404000 CPU: 1058.43, 0.00259116/step Wall: 1058.43, 0.00259116/step, 0.0690975 hours remaining, 206.218750 MB of memory in use. ENERGY: 404000 583.4670 1748.3988 1764.7846 108.9439 -212573.9349 18359.5339 115.6014 0.0000 34387.7660 -155505.4393 298.2285 -189893.2052 -155406.7808 298.7448 68.5383 97.0383 561947.3420 -3.3271 -3.4101 LDB: ============= START OF LOAD BALANCING ============== 1063.62 LDB: ============== END OF LOAD BALANCING =============== 1063.62 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1063.62 LDB: ============= START OF LOAD BALANCING ============== 1063.88 LDB: Largest compute 5841 load 0.018122 is 15.1% of average load 0.120336 LDB: Average compute 0.001346 is 1.1% of average load 0.120336 LDB: TIME 1063.88 LOAD: AVG 0.120336 MAX 0.170548 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.691 MB LDB: TIME 1063.88 LOAD: AVG 0.120336 MAX 0.170548 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: TIME 1063.88 LOAD: AVG 0.120336 MAX 0.170548 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.895 MB LDB: ============== END OF LOAD BALANCING =============== 1063.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1063.89 PRESSURE: 405000 -48.5408 53.5827 103.673 56.0572 10.2721 -90.4926 84.5903 -62.5084 87.8757 GPRESSURE: 405000 -9.49893 87.308 118.827 20.8917 45.1247 -56.6844 104.834 -3.0337 125.987 PRESSAVG: 405000 -45.299 13.5158 14.1944 12.6964 23.5649 21.5311 -12.0016 30.3037 10.1618 GPRESSAVG: 405000 -45.315 13.4608 14.2318 12.2961 23.7465 21.7448 -12.0616 30.0299 9.77452 TIMING: 405000 CPU: 1061.05, 0.00261105/step Wall: 1061.05, 0.00261105/step, 0.0689028 hours remaining, 204.667969 MB of memory in use. ENERGY: 405000 592.7721 1763.6397 1774.3231 94.7097 -212600.4705 18422.0428 120.0630 0.0000 34613.3241 -155219.5961 300.1847 -189832.9201 -155118.9027 299.0135 16.5357 53.8711 563043.4366 -3.8574 -3.9314 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 405000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 405000 WRITING COORDINATES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 405000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 406000 95.2108 -173.343 -153.008 -60 135.855 -53.9864 -83.6726 -98.1562 64.8623 GPRESSURE: 406000 110.57 -221.586 -148.252 -20.695 178.252 -27.8846 -76.5303 -97.6426 124.323 PRESSAVG: 406000 -4.01765 -16.3065 -33.3679 19.6698 -6.84783 24.4623 -20.1716 24.2274 -0.506217 GPRESSAVG: 406000 -3.70806 -16.1106 -33.5948 19.8811 -6.97629 24.4926 -20.4622 24.3147 -0.639637 TIMING: 406000 CPU: 1064.05, 0.00300745/step Wall: 1064.05, 0.00300745/step, 0.078528 hours remaining, 204.667969 MB of memory in use. ENERGY: 406000 586.2057 1757.6844 1752.8368 90.6352 -212582.3613 18308.3831 108.3343 0.0000 34442.5591 -155535.7229 298.7037 -189978.2819 -155436.6638 298.9931 98.6427 137.7148 559814.8368 -3.7906 -3.7747 PRESSURE: 407000 109.929 31.7351 55.9113 4.20807 113.464 -4.84028 -105.66 30.215 155.204 GPRESSURE: 407000 124.826 20.9089 41.109 86.0328 218.993 34.6957 -116.873 14.8878 146.769 PRESSAVG: 407000 43.7298 -1.64472 -2.52607 32.2791 -35.6415 -9.98161 41.1431 0.139512 -16.523 GPRESSAVG: 407000 43.5451 -1.79418 -2.72143 32.352 -35.8296 -9.6431 41.9817 0.000299733 -16.5304 TIMING: 407000 CPU: 1066.66, 0.00260502/step Wall: 1066.66, 0.00260502/step, 0.0672964 hours remaining, 204.667969 MB of memory in use. ENERGY: 407000 551.6445 1792.2536 1733.0239 91.0688 -212328.4282 18267.7818 110.4644 0.0000 34499.1547 -155283.0364 299.1946 -189782.1911 -155194.4022 299.1804 126.1989 163.5292 560380.6452 -2.8116 -2.9383 PRESSURE: 408000 73.2979 48.4605 135.885 110.881 143.442 -50.1619 68.3963 -21.3425 -9.86097 GPRESSURE: 408000 142.468 99.4113 182.429 98.5115 137.004 -110.688 49.0237 47.0193 24.2927 PRESSAVG: 408000 -11.5298 47.0554 45.1516 32.9414 -7.79767 5.45369 28.8984 -19.5194 31.295 GPRESSAVG: 408000 -11.1766 47.1281 45.6986 32.5988 -7.71642 5.07243 28.372 -18.8196 30.9981 TIMING: 408000 CPU: 1069.26, 0.00259968/step Wall: 1069.26, 0.00259968/step, 0.0664362 hours remaining, 204.667969 MB of memory in use. ENERGY: 408000 577.2617 1757.0806 1773.1927 99.4679 -212805.2822 18393.5307 112.9310 0.0000 34517.3541 -155574.4635 299.3524 -190091.8176 -155487.2584 298.7406 68.9596 101.2549 561402.6714 3.9892 4.0350 LDB: ============= START OF LOAD BALANCING ============== 1074.44 LDB: ============== END OF LOAD BALANCING =============== 1074.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1074.44 LDB: ============= START OF LOAD BALANCING ============== 1074.7 LDB: Largest compute 5841 load 0.017244 is 14.3% of average load 0.120300 LDB: Average compute 0.001344 is 1.1% of average load 0.120300 LDB: TIME 1074.7 LOAD: AVG 0.1203 MAX 0.170702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.18 MB LDB: TIME 1074.7 LOAD: AVG 0.1203 MAX 0.170702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.18 MB LDB: TIME 1074.7 LOAD: AVG 0.1203 MAX 0.170702 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.18 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1074.71 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1074.71 PRESSURE: 409000 -27.3854 113.623 114.197 203.874 75.5184 -21.6799 62.3737 -36.0047 -106.625 GPRESSURE: 409000 -5.8145 186.47 29.69 176.699 174.213 -0.556553 54.2851 -56.9091 -136.524 PRESSAVG: 409000 22.2308 -2.26685 -0.133155 0.636979 9.59531 -7.48717 -47.0056 -11.148 -18.0253 GPRESSAVG: 409000 22.0013 -2.40949 -0.0930425 0.27196 9.42013 -7.06548 -47.0834 -11.2459 -17.6532 TIMING: 409000 CPU: 1071.86, 0.00259994/step Wall: 1071.86, 0.00259994/step, 0.0657208 hours remaining, 206.210938 MB of memory in use. ENERGY: 409000 572.2569 1756.9152 1756.6897 99.3450 -212584.6215 18457.5532 99.8628 0.0000 34406.8358 -155435.1629 298.3939 -189841.9987 -155334.5446 298.2792 -19.4974 10.6246 562023.3213 4.6003 4.5894 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES PRESSURE: 410000 252.318 -32.5876 64.0526 36.6631 44.8011 24.4887 -28.0107 75.8404 25.022 GPRESSURE: 410000 267.843 24.5932 52.7509 52.8475 100.667 82.36 24.6672 114.837 60.2776 PRESSAVG: 410000 49.9824 4.74753 4.76066 20.4065 -23.4374 -26.1383 9.15259 -10.315 -15.8389 GPRESSAVG: 410000 49.9496 4.56479 4.4689 20.693 -23.6252 -26.2023 9.33999 -10.5253 -15.721 TIMING: 410000 CPU: 1074.45, 0.00259361/step Wall: 1074.45, 0.00259361/step, 0.0648402 hours remaining, 206.335938 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: 410000 580.3992 1703.0553 1757.1115 89.8565 -212991.2869 18565.2600 103.2863 0.0000 34634.0493 -155558.2689 300.3644 -190192.3182 -155458.3868 299.0530 107.3802 142.9293 561337.2545 3.5687 3.5345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 411000 196.709 92.3458 51.1696 -40.6348 387.374 236.767 0.278246 219.655 116.693 GPRESSURE: 411000 203.13 63.9468 111.316 36.1012 472.728 229.901 20.3321 230.388 124.406 PRESSAVG: 411000 -3.27391 -1.41341 5.33376 -31.82 33.0491 -11.0745 -23.2814 -41.4407 -11.2529 GPRESSAVG: 411000 -3.28939 -1.251 5.33864 -31.7145 33.3559 -11.4763 -23.3448 -41.5273 -11.6699 TIMING: 411000 CPU: 1077.05, 0.00260235/step Wall: 1077.05, 0.00260235/step, 0.0643359 hours remaining, 206.335938 MB of memory in use. ENERGY: 411000 567.5538 1755.4017 1748.7260 106.1824 -212780.9180 18633.9983 114.1881 0.0000 34307.5236 -155547.3442 297.5326 -189854.8677 -155455.9377 298.2621 233.5919 266.7547 559802.8917 6.1741 6.1322 PRESSURE: 412000 53.4333 -151.569 -32.7557 -104.037 -56.8257 -162.367 94.728 -166.932 370.911 GPRESSURE: 412000 51.4487 -135.678 -8.45014 -89.0325 50.4086 -98.4997 110.747 -138.282 363.759 PRESSAVG: 412000 5.03571 25.8245 1.43262 4.26809 7.138 -9.27759 -10.3237 -4.47782 -12.9673 GPRESSAVG: 412000 4.86471 25.6977 1.52581 4.51372 7.16792 -9.64885 -10.0132 -4.38102 -13.0141 TIMING: 412000 CPU: 1079.64, 0.00258893/step Wall: 1079.64, 0.00258893/step, 0.0632849 hours remaining, 206.335938 MB of memory in use. ENERGY: 412000 557.4053 1800.3468 1750.7337 100.3653 -212472.6251 18334.7282 100.0147 0.0000 34463.3969 -155365.6343 298.8845 -189829.0312 -155269.1187 299.0033 122.5062 155.2055 561384.0726 -0.2645 -0.3271 LDB: ============= START OF LOAD BALANCING ============== 1084.82 LDB: ============== END OF LOAD BALANCING =============== 1084.82 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1084.83 LDB: ============= START OF LOAD BALANCING ============== 1085.09 LDB: Largest compute 5788 load 0.017963 is 14.9% of average load 0.120247 LDB: Average compute 0.001341 is 1.1% of average load 0.120247 LDB: TIME 1085.09 LOAD: AVG 0.120247 MAX 0.170907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.441 MB LDB: TIME 1085.09 LOAD: AVG 0.120247 MAX 0.170907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.641 MB LDB: TIME 1085.09 LOAD: AVG 0.120247 MAX 0.170907 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.641 MB LDB: ============== END OF LOAD BALANCING =============== 1085.09 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1085.1 PRESSURE: 413000 -256.777 -34.3224 85.0659 70.3884 -20.2887 129.142 139.642 85.5577 -129.282 GPRESSURE: 413000 -152.285 48.3283 86.5077 103.59 -30.9097 179.18 119.09 7.5421 -130.413 PRESSAVG: 413000 6.29955 -4.16796 3.85404 17.6702 -6.06426 -30.1565 -28.7913 -16.7855 12.6156 GPRESSAVG: 413000 6.37642 -3.83184 3.84501 16.9474 -6.08702 -30.0486 -28.6517 -16.3262 12.5631 TIMING: 413000 CPU: 1082.25, 0.00260964/step Wall: 1082.25, 0.00260964/step, 0.0630663 hours remaining, 205.640625 MB of memory in use. ENERGY: 413000 587.6738 1746.3641 1765.6265 93.3069 -212173.1897 18051.4679 117.7723 0.0000 34428.9448 -155382.0335 298.5857 -189810.9783 -155281.2610 298.7937 -135.4493 -104.5359 561924.9899 4.2836 4.2842 PRESSURE: 414000 -164.435 -77.0553 30.5674 -16.5691 45.8422 92.1043 -48.5276 57.9372 64.394 GPRESSURE: 414000 -90.8326 -95.4275 67.9987 -2.40025 92.705 162.394 -98.6651 41.0435 41.6378 PRESSAVG: 414000 -12.4301 -18.4196 -13.5485 -9.68673 -2.11998 16.5139 -33.6387 28.3436 11.8374 GPRESSAVG: 414000 -12.5677 -18.5022 -14.1431 -9.23203 -2.27372 16.7246 -33.1785 28.0273 11.8816 TIMING: 414000 CPU: 1084.84, 0.00258592/step Wall: 1084.84, 0.00258592/step, 0.0617747 hours remaining, 205.640625 MB of memory in use. ENERGY: 414000 597.7869 1771.1705 1760.7345 89.1604 -212195.2134 18259.1727 123.9108 0.0000 34263.0464 -155330.2310 297.1469 -189593.2775 -155239.1760 298.5399 -18.0663 14.5034 563169.6908 -0.9042 -0.9866 PRESSURE: 415000 107.929 172.463 -59.3851 143.858 -43.1263 58.3095 -82.5487 32.2349 179.442 GPRESSURE: 415000 189.14 197.806 30.4618 183.292 -52.6904 85.3901 -140.257 25.5841 205.159 PRESSAVG: 415000 29.5302 21.0698 14.6156 24.062 -35.3538 42.8934 23.0782 34.8415 -16.6602 GPRESSAVG: 415000 29.4946 20.8954 15.2816 23.9089 -35.5044 42.9531 22.7402 34.4974 -16.7856 TIMING: 415000 CPU: 1087.44, 0.002598/step Wall: 1087.44, 0.002598/step, 0.0613417 hours remaining, 205.640625 MB of memory in use. ENERGY: 415000 557.7135 1741.3761 1764.6572 98.7046 -212373.6847 18419.1826 103.5583 0.0000 34305.9170 -155382.5753 297.5187 -189688.4924 -155298.3692 298.2580 81.4151 113.8693 562765.6394 -7.4946 -7.5984 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 415000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 415000 WRITING COORDINATES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 415000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 416000 -4.11105 209.5 59.5725 170.284 -101.399 61.1328 -64.9575 9.34405 -8.98965 GPRESSURE: 416000 47.7193 248.13 52.276 130.728 -56.9044 91.6026 -107.345 23.1525 -4.99702 PRESSAVG: 416000 4.66556 -0.617015 10.9579 14.1274 -45.111 13.532 -12.7471 15.8787 31.8151 GPRESSAVG: 416000 4.41793 -0.558934 10.6531 14.1526 -44.9974 13.2449 -12.7387 15.9835 31.692 TIMING: 416000 CPU: 1090.34, 0.00290343/step Wall: 1090.34, 0.00290343/step, 0.0677466 hours remaining, 205.640625 MB of memory in use. ENERGY: 416000 583.1561 1721.9549 1737.8261 111.7245 -212615.7072 18434.3703 106.8007 0.0000 34358.7813 -155561.0932 297.9772 -189919.8745 -155465.2240 298.5304 -38.1664 -4.7274 561161.9616 -2.8768 -2.9625 LDB: ============= START OF LOAD BALANCING ============== 1095.52 LDB: ============== END OF LOAD BALANCING =============== 1095.52 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1095.52 LDB: ============= START OF LOAD BALANCING ============== 1095.78 LDB: Largest compute 5841 load 0.018100 is 15.1% of average load 0.120208 LDB: Average compute 0.001341 is 1.1% of average load 0.120208 LDB: TIME 1095.78 LOAD: AVG 0.120208 MAX 0.171204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.203 MB LDB: TIME 1095.79 LOAD: AVG 0.120208 MAX 0.171204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.406 MB LDB: TIME 1095.79 LOAD: AVG 0.120208 MAX 0.171204 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.406 MB LDB: ============== END OF LOAD BALANCING =============== 1095.79 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1095.79 PRESSURE: 417000 -358.164 58.2003 78.5954 1.82694 -359.37 94.9206 155.703 206.355 -186.252 GPRESSURE: 417000 -351.284 30.09 126.996 11.9459 -346.91 31.6879 78.3185 196.739 -102.715 PRESSAVG: 417000 38.6515 -4.28059 -40.7558 3.90228 6.45272 15.4171 -71.2904 23.6347 -36.9565 GPRESSAVG: 417000 38.655 -4.29453 -40.3621 3.7798 6.62376 15.4302 -71.6473 23.9205 -37.2631 TIMING: 417000 CPU: 1092.94, 0.0026048/step Wall: 1092.94, 0.0026048/step, 0.0600552 hours remaining, 205.949219 MB of memory in use. ENERGY: 417000 585.9249 1771.4843 1757.9791 107.4238 -212066.9544 17868.5630 113.0668 0.0000 34227.4689 -155635.0437 296.8384 -189862.5126 -155540.8534 297.8860 -301.2618 -266.9697 562297.9039 2.7159 2.6719 PRESSURE: 418000 -117.241 -78.1327 -21.2953 -30.4858 56.2914 29.1745 25.1738 -30.8431 3.07724 GPRESSURE: 418000 -105.332 -85.4836 -19.5135 -4.39966 134.989 41.3826 -71.0814 -41.0873 12.4352 PRESSAVG: 418000 7.68412 -2.45931 -0.547468 12.041 15.5027 -5.71616 -11.0981 14.2331 1.22602 GPRESSAVG: 418000 7.33058 -2.60054 -0.921224 12.3813 15.5893 -5.16123 -11.4266 14.0606 1.41131 TIMING: 418000 CPU: 1095.54, 0.00259085/step Wall: 1095.54, 0.00259085/step, 0.0590137 hours remaining, 205.949219 MB of memory in use. ENERGY: 418000 602.7789 1757.5571 1774.9360 92.9245 -213184.2769 18423.4805 107.5652 0.0000 34436.1341 -155988.9007 298.6480 -190425.0347 -155883.4830 297.4914 -19.2909 14.0307 561261.3259 8.1376 8.1104 PRESSURE: 419000 76.8903 -93.3837 -367.925 -29.9461 57.2412 62.9683 -314.269 49.6936 -113.664 GPRESSURE: 419000 107.751 -117.261 -375.024 -0.110499 79.3094 165.389 -313.147 -13.4974 -49.3108 PRESSAVG: 419000 29.6054 13.1255 -6.42652 55.8394 -28.503 12.204 13.6215 9.07309 3.56423 GPRESSAVG: 419000 29.7331 13.0863 -6.38712 55.9697 -28.6639 11.8065 14.0924 9.86018 3.38199 TIMING: 419000 CPU: 1098.12, 0.00258599/step Wall: 1098.12, 0.00258599/step, 0.0581847 hours remaining, 205.949219 MB of memory in use. ENERGY: 419000 652.1748 1764.6948 1792.7216 101.6006 -212830.3624 18435.8577 104.7267 0.0000 34386.3049 -155592.2815 298.2159 -189978.5863 -155500.8350 297.9409 6.8225 45.9165 560767.5390 1.5555 1.4838 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 420000 WRITING COORDINATES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 420000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 420000 -119.905 75.1963 -40.805 -25.8516 145.639 -165.825 45.9769 -103.295 -194.48 GPRESSURE: 420000 -107.4 0.169987 11.4982 -40.5666 162.759 -122.837 41.9548 -135.066 -114.91 PRESSAVG: 420000 13.3055 -6.35486 -62.2496 12.4834 3.18842 15.5183 -24.2673 -16.0284 -18.858 GPRESSAVG: 420000 13.2567 -6.08907 -61.8905 12.0327 3.12902 15.7134 -24.1915 -16.659 -18.8951 TIMING: 420000 CPU: 1100.79, 0.0026662/step Wall: 1100.79, 0.0026662/step, 0.0592489 hours remaining, 206.074219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 574.3271 1761.2978 1755.5764 108.7725 -212288.3197 18246.8991 112.5946 0.0000 34205.4440 -155523.4081 296.6473 -189728.8521 -155427.9853 297.9943 -56.2485 -19.8501 561760.2960 -0.7880 -0.8364 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 LDB: ============= START OF LOAD BALANCING ============== 1105.97 LDB: ============== END OF LOAD BALANCING =============== 1105.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1105.97 LDB: ============= START OF LOAD BALANCING ============== 1106.23 LDB: Largest compute 5788 load 0.017833 is 14.8% of average load 0.120304 LDB: Average compute 0.001339 is 1.1% of average load 0.120304 LDB: TIME 1106.24 LOAD: AVG 0.120304 MAX 0.171165 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.156 MB LDB: TIME 1106.24 LOAD: AVG 0.120304 MAX 0.171165 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.156 MB LDB: TIME 1106.24 LOAD: AVG 0.120304 MAX 0.171165 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.156 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1106.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1106.24 PRESSURE: 421000 29.5412 -36.5858 48.4836 -233.781 201.812 8.6538 111.293 -84.5301 97.3732 GPRESSURE: 421000 77.3921 -96.2014 14.3803 -151.053 195.745 -93.5953 139.348 -42.9463 152.115 PRESSAVG: 421000 -35.3911 6.70805 -1.97373 -10.7633 18.0608 29.6415 19.5246 50.4987 33.7773 GPRESSAVG: 421000 -35.1677 7.24543 -2.11329 -10.5417 17.7524 29.8186 19.3006 50.5618 33.992 TIMING: 421000 CPU: 1103.4, 0.00260884/step Wall: 1103.4, 0.00260884/step, 0.0572496 hours remaining, 204.667969 MB of memory in use. ENERGY: 421000 603.3555 1764.2945 1773.3841 103.4819 -212731.2904 18426.3694 102.7184 0.0000 34463.7216 -155493.9650 298.8873 -189957.6866 -155397.3343 298.2551 109.5753 141.7506 561170.1863 5.4823 5.5255 PRESSURE: 422000 -124.278 -107.19 -80.8578 -194.472 89.4465 43.6325 17.948 -11.1629 106.168 GPRESSURE: 422000 -78.5794 -116.062 -60.7501 -151.249 94.3286 75.4624 -61.3477 -66.7256 143.769 PRESSAVG: 422000 -14.6989 22.6015 10.2097 0.29727 22.2487 36.0872 22.3045 5.48397 -7.50546 GPRESSAVG: 422000 -14.7808 22.4814 9.96485 -0.0763899 22.5766 36.0905 22.4097 5.44794 -7.81823 TIMING: 422000 CPU: 1106, 0.00260091/step Wall: 1106, 0.00260091/step, 0.056353 hours remaining, 204.667969 MB of memory in use. ENERGY: 422000 582.0071 1774.9309 1741.9790 89.6372 -212339.0629 18221.8863 113.7141 0.0000 34431.3387 -155383.5697 298.6064 -189814.9083 -155294.3005 298.7916 23.7789 53.1727 562226.1239 0.0148 -0.0075 PRESSURE: 423000 -181.27 57.5885 13.5797 298.322 -291.181 61.5916 -39.6788 212.811 -367.505 GPRESSURE: 423000 -176.905 -18.292 112.298 297.288 -276.911 5.45302 -208.629 206.192 -291.01 PRESSAVG: 423000 -19.8635 1.11146 -15.503 -19.5858 6.04768 6.97208 1.74111 0.95663 12.9845 GPRESSAVG: 423000 -19.8463 1.18733 -15.2908 -19.796 5.99772 6.78957 1.2799 1.31859 13.1873 TIMING: 423000 CPU: 1108.59, 0.00258929/step Wall: 1108.59, 0.00258929/step, 0.0553821 hours remaining, 204.667969 MB of memory in use. ENERGY: 423000 594.3725 1780.1214 1756.1969 94.4232 -212083.4260 17986.7059 118.0090 0.0000 34539.1599 -155214.4372 299.5415 -189753.5971 -155127.3321 299.3179 -279.9850 -248.2755 560949.4877 -0.2771 -0.2204 PRESSURE: 424000 -200.81 180.698 103.392 33.7022 108.416 -127.635 75.0473 -87.7279 -54.9348 GPRESSURE: 424000 -118.652 201.394 129.278 -31.4916 101.382 -172.283 6.94384 -37.6692 -30.3824 PRESSAVG: 424000 45.5009 -33.6687 -34.4217 -21.4028 -15.717 -17.6558 -22.8889 18.3206 -23.6868 GPRESSAVG: 424000 45.4484 -33.88 -34.88 -20.5283 -15.5563 -17.0053 -22.4665 17.5948 -23.722 TIMING: 424000 CPU: 1111.17, 0.00258557/step Wall: 1111.17, 0.00258557/step, 0.0545843 hours remaining, 204.667969 MB of memory in use. ENERGY: 424000 616.8698 1756.0187 1741.3409 89.4701 -212037.1745 18147.1711 111.7583 0.0000 34427.9759 -155146.5698 298.5773 -189574.5457 -155055.6813 299.6079 -49.1095 -15.8839 562554.5207 2.0324 2.0567 LDB: ============= START OF LOAD BALANCING ============== 1116.35 LDB: ============== END OF LOAD BALANCING =============== 1116.35 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1116.36 LDB: ============= START OF LOAD BALANCING ============== 1116.62 LDB: Largest compute 5788 load 0.017415 is 14.5% of average load 0.120263 LDB: Average compute 0.001342 is 1.1% of average load 0.120263 LDB: TIME 1116.62 LOAD: AVG 0.120263 MAX 0.17361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.18 MB LDB: TIME 1116.62 LOAD: AVG 0.120263 MAX 0.17361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.379 MB LDB: TIME 1116.62 LOAD: AVG 0.120263 MAX 0.17361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.379 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1116.62 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1116.63 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 425000 208.776 -84.5903 -79.2415 -121.892 199.463 100.537 -136.909 101.461 73.2564 GPRESSURE: 425000 224.63 -104.939 -190.83 -177.022 242.787 70.5842 -191.711 135.772 123.448 PRESSAVG: 425000 -46.3258 37.1767 -19.8119 38.6634 -2.14628 -17.2795 -21.0979 -3.21899 43.7933 GPRESSAVG: 425000 -46.2433 37.1001 -19.5969 38.8338 -2.38265 -17.8841 -21.0287 -2.49845 43.9002 TIMING: 425000 CPU: 1113.8, 0.00262621/step Wall: 1113.8, 0.00262621/step, 0.0547127 hours remaining, 205.382812 MB of memory in use. ENERGY: 425000 598.0155 1776.0602 1756.0901 86.1527 -212824.5227 18633.5027 106.3193 0.0000 34641.2232 -155227.1590 300.4267 -189868.3822 -155135.9512 299.7700 160.4982 196.9550 561171.5180 -1.5596 -1.5753 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 PRESSURE: 426000 17.5632 88.1466 -13.4281 79.1042 -172.167 -61.8205 4.54061 -56.4229 -63.1804 GPRESSURE: 426000 19.2094 36.2536 8.26311 -66.0167 -107.602 -92.306 -2.59385 1.67488 -32.2453 PRESSAVG: 426000 3.30091 -27.7578 -37.1281 -27.7366 12.4228 10.9779 -19.2917 18.7684 0.891584 GPRESSAVG: 426000 3.40385 -27.4608 -37.1247 -28.1718 12.4768 11.2342 -19.2655 18.2739 0.9027 TIMING: 426000 CPU: 1116.39, 0.00259621/step Wall: 1116.39, 0.00259621/step, 0.0533666 hours remaining, 205.382812 MB of memory in use. ENERGY: 426000 578.2896 1770.6401 1761.8331 110.6460 -211641.1653 18093.7512 105.9657 0.0000 34387.1329 -154832.9067 298.2230 -189220.0396 -154745.3688 299.9821 -72.5946 -40.2125 562595.9560 5.5384 5.5944 PRESSURE: 427000 -68.4914 -93.2363 -193.794 -90.5335 48.7307 1.63264 -146.914 62.7886 -156.106 GPRESSURE: 427000 -40.8128 -134.981 -246.259 -82.0073 45.533 96.6866 -92.4752 66.4359 -86.4702 PRESSAVG: 427000 -3.11973 22.9303 11.5004 28.9949 31.2043 28.4419 5.44001 13.9248 -24.6419 GPRESSAVG: 427000 -3.16654 22.7566 11.8627 28.9155 31.1434 28.8265 5.46408 13.5729 -24.8654 TIMING: 427000 CPU: 1118.99, 0.00259332/step Wall: 1118.99, 0.00259332/step, 0.0525867 hours remaining, 205.382812 MB of memory in use. ENERGY: 427000 567.5810 1730.5798 1792.2481 110.7788 -212011.8460 18056.0538 106.2048 0.0000 34650.5403 -154997.8595 300.5075 -189648.3997 -154908.0441 300.1362 -58.6223 -27.2500 561354.6179 1.1476 1.0371 PRESSURE: 428000 243.887 57.1744 -145.321 132.636 -65.6645 172.196 -307.598 182.116 -38.3189 GPRESSURE: 428000 244.04 69.2766 -83.2783 125.538 -42.2428 129.904 -284.422 145.264 46.1266 PRESSAVG: 428000 -5.6834 -2.14188 12.8411 -11.1005 3.24331 10.1984 -17.3456 17.502 19.2049 GPRESSAVG: 428000 -5.76391 -2.43658 12.9515 -10.9911 3.28188 9.48125 -17.4841 18.2042 19.4489 TIMING: 428000 CPU: 1121.58, 0.00258892/step Wall: 1121.58, 0.00258892/step, 0.0517783 hours remaining, 205.382812 MB of memory in use. ENERGY: 428000 595.0912 1771.7088 1749.2321 91.4083 -212150.3992 18379.5801 111.4122 0.0000 34414.7756 -155037.1909 298.4628 -189451.9665 -154952.6142 300.1670 46.6347 82.6414 562699.8080 5.5883 5.6556 LDB: ============= START OF LOAD BALANCING ============== 1126.76 LDB: ============== END OF LOAD BALANCING =============== 1126.76 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1126.76 LDB: ============= START OF LOAD BALANCING ============== 1127.02 LDB: Largest compute 5841 load 0.017436 is 14.5% of average load 0.120214 LDB: Average compute 0.001339 is 1.1% of average load 0.120214 LDB: TIME 1127.02 LOAD: AVG 0.120214 MAX 0.172296 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.152 MB LDB: TIME 1127.02 LOAD: AVG 0.120214 MAX 0.172296 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.359 MB LDB: TIME 1127.02 LOAD: AVG 0.120214 MAX 0.172296 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.359 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1127.02 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1127.03 PRESSURE: 429000 -386.452 119.591 62.6155 397.58 -20.9114 19.9911 17.4028 70.1657 4.44706 GPRESSURE: 429000 -329.635 214.974 83.722 370.758 16.5698 11.8377 -44.1117 53.3719 7.07339 PRESSAVG: 429000 18.0164 -4.21611 0.398325 -7.84689 -43.0154 -22.5865 -28.7596 -10.256 44.5639 GPRESSAVG: 429000 17.9914 -4.26026 0.344254 -7.91585 -43.0386 -22.7762 -29.2468 -10.4787 44.617 TIMING: 429000 CPU: 1124.18, 0.0026057/step Wall: 1124.18, 0.0026057/step, 0.0513901 hours remaining, 205.179688 MB of memory in use. ENERGY: 429000 628.8479 1738.8683 1761.6141 103.9168 -212255.3785 18163.2830 109.7435 0.0000 34559.6257 -155189.4793 299.7190 -189749.1050 -155100.1669 299.6596 -134.3054 -101.9973 562728.8238 6.5216 6.5233 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 430000 WRITING COORDINATES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 430000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 430000 -162.538 -162.514 -160.675 -234.901 -162.898 149.118 -126.172 135.438 -38.8235 GPRESSURE: 430000 -129.157 -146.815 -165.047 -226.109 -103.097 101.594 -122.28 163.981 -31.7341 PRESSAVG: 430000 -12.907 6.83267 -16.8832 4.30641 29.976 -7.70872 -22.0951 16.0965 -12.315 GPRESSAVG: 430000 -12.8737 6.31612 -16.8571 4.60224 30.1933 -7.85478 -21.4758 15.9353 -12.4581 TIMING: 430000 CPU: 1126.83, 0.00265194/step Wall: 1126.83, 0.00265194/step, 0.0515654 hours remaining, 205.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 592.7698 1778.4650 1760.5295 106.8391 -212155.8159 17971.0104 113.9846 0.0000 34280.0258 -155552.1916 297.2942 -189832.2175 -155458.1109 299.3328 -121.4199 -87.9960 561589.3205 1.5847 1.6205 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 PRESSURE: 431000 -321.019 178.057 -41.6343 221.267 -220.596 -185.054 -10.7295 -223.589 -2.24798 GPRESSURE: 431000 -332.668 221.13 53.0238 239.854 -162.057 -192.044 -83.5262 -148.55 48.581 PRESSAVG: 431000 -22.2745 -23.5232 -6.48323 -52.3276 9.98059 -24.802 -22.7702 -17.5347 8.44815 GPRESSAVG: 431000 -22.1959 -23.1524 -6.94007 -52.4345 10.0048 -24.6465 -22.6873 -17.2004 8.30945 TIMING: 431000 CPU: 1129.42, 0.00258372/step Wall: 1129.42, 0.00258372/step, 0.0495213 hours remaining, 205.304688 MB of memory in use. ENERGY: 431000 606.1636 1755.5831 1750.8173 102.1689 -212156.9982 18135.8885 116.1111 0.0000 34388.6990 -155301.5668 298.2366 -189690.2658 -155209.3839 298.8739 -181.2878 -148.7148 560994.2601 -1.2819 -1.2939 PRESSURE: 432000 -31.9239 207.655 -57.9012 261.678 -44.3919 -56.3871 66.1109 -97.4582 106.745 GPRESSURE: 432000 -2.37049 131.123 -30.078 279.089 4.23645 -15.0002 1.55634 -57.4782 134.2 PRESSAVG: 432000 33.2441 -10.9524 -3.13676 21.9588 -24.2989 2.9251 39.7952 -6.79469 1.32226 GPRESSAVG: 432000 33.0782 -11.2385 -3.01871 21.9165 -24.2562 3.07812 39.4646 -6.91706 1.50146 TIMING: 432000 CPU: 1132.01, 0.00259286/step Wall: 1132.01, 0.00259286/step, 0.0489763 hours remaining, 205.304688 MB of memory in use. ENERGY: 432000 601.3241 1758.0554 1796.9380 93.6759 -212879.6055 18396.0838 113.0154 0.0000 34800.9630 -155319.5500 301.8120 -190120.5130 -155220.1871 299.2404 10.1430 45.3553 561260.4442 3.4225 3.4411 LDB: ============= START OF LOAD BALANCING ============== 1137.19 LDB: ============== END OF LOAD BALANCING =============== 1137.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1137.19 LDB: ============= START OF LOAD BALANCING ============== 1137.45 LDB: Largest compute 5788 load 0.018133 is 15.1% of average load 0.120275 LDB: Average compute 0.001341 is 1.1% of average load 0.120275 LDB: TIME 1137.46 LOAD: AVG 0.120275 MAX 0.171916 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.113 MB LDB: TIME 1137.46 LOAD: AVG 0.120275 MAX 0.171916 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.113 MB LDB: TIME 1137.46 LOAD: AVG 0.120275 MAX 0.171916 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1137.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1137.46 PRESSURE: 433000 -167.922 40.9053 8.22754 -5.12712 -208.232 -30.7396 -52.2113 34.4889 74.6015 GPRESSURE: 433000 -125.414 71.0259 56.7802 -81.0706 -171.044 -81.9891 -43.0017 77.2687 99.2858 PRESSAVG: 433000 -5.48529 -24.4712 -14.9619 -58.9382 -4.86593 35.5894 4.88865 47.5244 18.8377 GPRESSAVG: 433000 -5.13502 -24.3675 -14.571 -58.5995 -4.91765 35.4205 5.02195 47.1949 18.8055 TIMING: 433000 CPU: 1134.62, 0.00260927/step Wall: 1134.62, 0.00260927/step, 0.0485614 hours remaining, 206.210938 MB of memory in use. ENERGY: 433000 621.5740 1767.1839 1769.4854 105.5382 -212409.9208 18105.3730 120.6226 0.0000 34489.8897 -155430.2541 299.1142 -189920.1438 -155328.9796 298.8744 -100.5173 -65.7242 561745.3945 2.8288 2.9176 PRESSURE: 434000 96.9073 -56.9862 139.903 -37.2114 -179.923 -114.689 203.538 -39.4669 -221.072 GPRESSURE: 434000 135.929 -61.9732 221.625 -48.6567 -127.746 -143.099 227.893 -10.6442 -212.398 PRESSAVG: 434000 -11.6686 -20.5433 27.2649 -42.188 22.0103 -0.123408 11.0882 -12.4989 -19.7498 GPRESSAVG: 434000 -11.6684 -20.4958 27.1274 -42.683 21.9558 -0.276004 10.6421 -12.1691 -19.8769 TIMING: 434000 CPU: 1137.21, 0.0025942/step Wall: 1137.21, 0.0025942/step, 0.0475604 hours remaining, 206.277344 MB of memory in use. ENERGY: 434000 621.7673 1785.8414 1744.0221 97.9075 -212366.7678 18208.0752 98.5358 0.0000 34412.8454 -155397.7731 298.4460 -189810.6185 -155306.0701 299.0014 -101.3627 -68.0715 561883.2107 -3.1360 -3.1965 PRESSURE: 435000 319.767 -79.3468 -173.626 -152.086 -26.7339 69.7713 -195.335 49.8874 147.18 GPRESSURE: 435000 379.149 -50.5468 -213.011 -131.743 26.0681 129.036 -221.241 46.8564 141.437 PRESSAVG: 435000 -4.86529 -37.6469 -36.5597 -47.2121 7.62339 -12.5301 3.27402 -22.9522 -0.298497 GPRESSAVG: 435000 -4.72373 -37.8504 -36.3184 -46.6553 7.2911 -12.7005 3.27441 -22.7615 -0.00961663 TIMING: 435000 CPU: 1139.81, 0.0025935/step Wall: 1139.81, 0.0025935/step, 0.046827 hours remaining, 206.277344 MB of memory in use. ENERGY: 435000 580.6430 1757.6083 1750.8793 92.9135 -212710.1467 18629.3384 103.7124 0.0000 34476.4832 -155318.5688 298.9979 -189795.0520 -155222.4658 299.0315 146.7377 182.2179 561792.1565 0.8199 0.8526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 WRITING COORDINATES TO DCD FILE Equilibration.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 -7.54288 9.12452 -43.5861 19.1805 -5.02336 57.6311 -103.421 43.2276 68.3839 GPRESSURE: 436000 21.9864 67.5176 14.1115 -29.964 64.009 111.603 -124.674 -51.3421 78.2558 PRESSAVG: 436000 -21.1615 3.89673 -4.87084 25.5802 15.0897 0.4199 -2.97436 19.5575 30.2972 GPRESSAVG: 436000 -20.7113 4.20318 -5.24851 25.5534 15.2376 1.04215 -2.82016 19.4843 29.8942 TIMING: 436000 CPU: 1142.42, 0.00261102/step Wall: 1142.42, 0.00261102/step, 0.0464181 hours remaining, 206.402344 MB of memory in use. ENERGY: 436000 590.1261 1778.5470 1756.5030 112.9245 -212387.1158 18306.0496 104.6656 0.0000 34525.3825 -155212.9176 299.4220 -189738.3001 -155116.7217 299.1441 18.6059 54.7504 560285.8886 8.0751 8.1402 LDB: ============= START OF LOAD BALANCING ============== 1147.6 LDB: ============== END OF LOAD BALANCING =============== 1147.6 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1147.6 LDB: ============= START OF LOAD BALANCING ============== 1147.87 LDB: Largest compute 5788 load 0.018179 is 15.1% of average load 0.120299 LDB: Average compute 0.001341 is 1.1% of average load 0.120299 LDB: TIME 1147.87 LOAD: AVG 0.120299 MAX 0.170393 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.496 MB LDB: TIME 1147.87 LOAD: AVG 0.120299 MAX 0.170393 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: TIME 1147.87 LOAD: AVG 0.120299 MAX 0.170393 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.562 MB LDB: ============== END OF LOAD BALANCING =============== 1147.87 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1147.88 PRESSURE: 437000 32.8666 22.055 58.9621 -122.047 -21.4556 -15.7431 69.0258 -51.8375 -85.9454 GPRESSURE: 437000 43.1185 -66.8319 52.492 -108.317 -14.3991 -73.4862 82.1361 51.5182 -6.01214 PRESSAVG: 437000 -9.68847 20.0555 -18.3482 14.4027 48.101 -15.8645 -6.86391 -10.4103 -35.8058 GPRESSAVG: 437000 -9.87537 20.0526 -18.1232 14.5109 48.0015 -15.7237 -6.92277 -10.7057 -35.6903 TIMING: 437000 CPU: 1145.03, 0.00260695/step Wall: 1145.03, 0.00260695/step, 0.0456216 hours remaining, 205.296875 MB of memory in use. ENERGY: 437000 577.1885 1751.9200 1787.3187 97.8627 -212608.0036 18199.4404 114.3046 0.0000 34533.5090 -155546.4598 299.4925 -190079.9687 -155452.3635 299.6905 -24.8448 7.5691 562523.9148 0.8689 0.8119 PRESSURE: 438000 177.271 208.259 -25.2669 202.308 29.9018 123.329 -44.163 44.3328 -50.1215 GPRESSURE: 438000 174.957 256.577 -11.4217 176.584 113.536 179.762 -45.1923 39.6792 -23.3337 PRESSAVG: 438000 11.856 -14.1113 -11.5484 -48.644 -0.630765 -49.566 -9.75295 -53.6347 -3.2958 GPRESSAVG: 438000 11.7688 -13.702 -11.7569 -48.6858 -0.627261 -50.3065 -9.48843 -53.1314 -3.13995 TIMING: 438000 CPU: 1147.62, 0.00259132/step Wall: 1147.62, 0.00259132/step, 0.0446283 hours remaining, 205.296875 MB of memory in use. ENERGY: 438000 572.3262 1724.3932 1762.1796 93.7691 -212402.2253 18325.2421 111.6136 0.0000 34433.3685 -155379.3330 298.6240 -189812.7015 -155287.2098 298.5494 52.3505 88.3862 561260.6351 2.6431 2.6672 PRESSURE: 439000 -305.549 136.631 32.6567 152.703 101.016 -116.547 102.381 -95.8582 89.1721 GPRESSURE: 439000 -289.529 196.212 75.9019 154.418 147.103 -88.6622 81.5157 -32.1007 129.954 PRESSAVG: 439000 35.8264 -23.2556 -1.33537 -1.26196 -25.5385 -40.0429 0.34423 -40.7817 -13.3575 GPRESSAVG: 439000 35.947 -23.5123 -1.00587 -1.17843 -25.5217 -39.631 0.377986 -41.0859 -13.676 TIMING: 439000 CPU: 1150.22, 0.00260056/step Wall: 1150.22, 0.00260056/step, 0.044065 hours remaining, 205.296875 MB of memory in use. ENERGY: 439000 615.4641 1795.9725 1767.0288 104.2557 -212328.1450 18132.8869 114.7596 0.0000 34617.0924 -155180.6850 300.2174 -189797.7774 -155091.8754 299.3709 -38.4534 -4.1571 560618.3027 -1.0232 -1.0835 PRESSURE: 440000 -35.5733 221.902 63.0754 69.0011 -140.203 31.3617 46.0997 21.7289 -222.792 GPRESSURE: 440000 4.25239 173.275 88.9464 52.918 -112.69 -24.3966 36.9799 19.4046 -199.399 PRESSAVG: 440000 22.9884 5.97022 -20.2809 -17.2185 14.2765 -23.0216 -21.374 -6.86254 -33.4294 GPRESSAVG: 440000 23.1741 6.17659 -20.8528 -17.4584 13.9771 -22.8548 -21.4879 -7.20478 -33.2667 TIMING: 440000 CPU: 1152.81, 0.00259627/step Wall: 1152.81, 0.00259627/step, 0.0432712 hours remaining, 205.296875 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: 440000 607.3142 1760.9155 1780.6339 106.2702 -212146.8919 18068.0748 105.8460 0.0000 34743.9425 -154973.8947 301.3175 -189717.8373 -154884.2491 299.8726 -132.8560 -102.6123 562354.1771 1.2785 1.2948 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 440000 WRITING COORDINATES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 440000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1158.02 LDB: ============== END OF LOAD BALANCING =============== 1158.02 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1158.02 LDB: ============= START OF LOAD BALANCING ============== 1158.28 LDB: Largest compute 5788 load 0.017754 is 14.8% of average load 0.120266 LDB: Average compute 0.001339 is 1.1% of average load 0.120266 LDB: TIME 1158.28 LOAD: AVG 0.120266 MAX 0.173441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.949 MB LDB: TIME 1158.28 LOAD: AVG 0.120266 MAX 0.173441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.949 MB LDB: TIME 1158.28 LOAD: AVG 0.120266 MAX 0.173441 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1158.29 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1158.29 PRESSURE: 441000 -107.557 -191.529 -152.375 -115.389 -114.237 -18.5553 -201.296 44.486 -150.06 GPRESSURE: 441000 -115.026 -112.404 -120.425 -109.912 -87.6162 63.5626 -197.721 -10.7638 -79.4331 PRESSAVG: 441000 -10.6986 16.5761 6.42161 -0.973328 -16.0236 -1.14988 -47.4493 13.4639 47.3637 GPRESSAVG: 441000 -10.9959 16.6223 6.97238 -0.729183 -15.563 -1.31268 -47.6805 13.426 47.1407 TIMING: 441000 CPU: 1155.45, 0.00263481/step Wall: 1155.45, 0.00263481/step, 0.0431816 hours remaining, 205.437500 MB of memory in use. ENERGY: 441000 608.0556 1768.3771 1757.9616 90.4894 -212044.7438 18212.2415 107.5746 0.0000 34583.1395 -154916.9046 299.9229 -189500.0441 -154820.1109 300.2732 -123.9515 -94.0252 561439.8884 6.8805 6.8606 PRESSURE: 442000 204.605 35.4047 168.92 21.5249 -104.603 96.4478 168.058 89.6936 -74.7091 GPRESSURE: 442000 189.579 -1.60756 106.395 57.384 7.81351 140.398 266.171 90.9839 -59.814 PRESSAVG: 442000 -23.6467 27.1937 -3.23107 59.8556 -0.598953 15.4338 -19.6158 20.4613 25.9053 GPRESSAVG: 442000 -23.7499 27.3143 -3.58075 59.4981 -0.58312 15.654 -19.4121 20.1147 25.9361 TIMING: 442000 CPU: 1158.04, 0.0025928/step Wall: 1158.04, 0.0025928/step, 0.0417728 hours remaining, 205.437500 MB of memory in use. ENERGY: 442000 578.5221 1779.0805 1749.2347 104.1345 -212418.4788 18160.7072 108.2987 0.0000 34534.2107 -155404.2906 299.4986 -189938.5012 -155311.3983 300.3597 8.4312 45.8596 560422.0034 0.5532 0.5344 PRESSURE: 443000 -50.1561 -92.1581 195.459 -101.954 63.4035 -58.6765 98.9372 -60.7177 51.8692 GPRESSURE: 443000 -37.3686 -35.6715 170.982 -185.916 90.1246 -50.0978 108.689 -133.732 112.93 PRESSAVG: 443000 -37.2583 4.55407 14.754 -10.9896 42.4979 -32.1974 -5.10941 -8.87516 -6.23339 GPRESSAVG: 443000 -37.1794 4.60333 14.8271 -10.9753 42.401 -32.4179 -5.14383 -8.59941 -6.36337 TIMING: 443000 CPU: 1160.63, 0.00259271/step Wall: 1160.63, 0.00259271/step, 0.0410513 hours remaining, 205.437500 MB of memory in use. ENERGY: 443000 601.2959 1770.9232 1776.6217 117.4910 -212630.5422 18468.3506 109.3529 0.0000 34527.5998 -155258.9072 299.4413 -189786.5069 -155161.1571 299.2403 21.7056 55.2287 561665.1784 -0.3313 -0.3806 PRESSURE: 444000 -2.9376 99.4084 -125.807 129.014 -128.503 -8.20665 31.388 65.5601 6.52289 GPRESSURE: 444000 13.3878 123.608 -180.523 115.217 -54.5113 -19.8531 133.743 91.3237 20.1103 PRESSAVG: 444000 -18.1505 -25.0782 0.550219 -4.65816 -1.66592 10.3025 38.9773 3.32731 12.9074 GPRESSAVG: 444000 -18.1274 -25.4862 0.597193 -4.39735 -1.6916 10.1332 38.96 3.73654 12.8933 TIMING: 444000 CPU: 1163.22, 0.00258755/step Wall: 1163.22, 0.00258755/step, 0.0402508 hours remaining, 205.437500 MB of memory in use. ENERGY: 444000 614.6632 1764.7394 1764.1974 86.3272 -212361.9954 18202.8623 114.7378 0.0000 34586.6813 -155227.7868 299.9536 -189814.4680 -155131.8780 299.7972 -41.6392 -7.0044 562361.1732 -2.3030 -2.3085 LDB: ============= START OF LOAD BALANCING ============== 1168.41 LDB: ============== END OF LOAD BALANCING =============== 1168.41 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1168.41 LDB: ============= START OF LOAD BALANCING ============== 1168.67 LDB: Largest compute 5841 load 0.018179 is 15.1% of average load 0.120252 LDB: Average compute 0.001339 is 1.1% of average load 0.120252 LDB: TIME 1168.67 LOAD: AVG 0.120252 MAX 0.171715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.949 MB LDB: TIME 1168.67 LOAD: AVG 0.120252 MAX 0.171715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.152 MB LDB: TIME 1168.67 LOAD: AVG 0.120252 MAX 0.171715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.152 MB LDB: ============== END OF LOAD BALANCING =============== 1168.68 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1168.68 PRESSURE: 445000 169.842 -43.3611 -34.4122 -46.6 -19.4339 52.007 -100.116 64.1382 27.0501 GPRESSURE: 445000 203.342 -26.9397 -46.2045 -88.4343 -26.894 9.61039 -68.5154 -50.1016 90.2122 PRESSAVG: 445000 11.6319 13.5657 17.0691 26.0129 -25.7091 0.449079 27.1156 10.4738 1.44522 GPRESSAVG: 445000 11.3457 13.5122 17.1385 25.8378 -25.5981 0.560178 27.7586 10.1126 1.66048 TIMING: 445000 CPU: 1165.83, 0.00261229/step Wall: 1165.83, 0.00261229/step, 0.03991 hours remaining, 205.937500 MB of memory in use. ENERGY: 445000 561.9260 1767.9067 1778.2302 84.8706 -211971.8395 18244.9507 117.9942 0.0000 34472.4432 -154943.5179 298.9629 -189415.9610 -154851.4686 299.6588 59.1527 88.8867 562169.8694 -4.2107 -4.1973 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 445000 WRITING COORDINATES TO DCD FILE Equilibration.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 44.7405 103.119 59.7767 156.895 172.683 58.0224 15.2518 28.5059 1.78534 GPRESSURE: 446000 53.7702 89.9605 73.715 163.865 221.049 42.5676 43.5403 -20.8816 35.1861 PRESSAVG: 446000 -3.57148 11.5411 -37.6147 59.5091 15.8174 -20.7503 -8.55894 -14.1667 -15.1767 GPRESSAVG: 446000 -3.73746 11.5961 -37.4571 59.4442 15.824 -20.6075 -9.10617 -14.0106 -14.8129 TIMING: 446000 CPU: 1168.52, 0.00268534/step Wall: 1168.52, 0.00268534/step, 0.0402801 hours remaining, 206.136719 MB of memory in use. ENERGY: 446000 586.9025 1677.2385 1769.8184 99.2039 -212260.8110 18236.4931 120.9193 0.0000 34425.7521 -155344.4833 298.5580 -189770.2354 -155251.7175 299.3765 73.0697 103.3351 560823.8600 -0.9769 -0.9088 PRESSURE: 447000 -54.2753 -166.468 -147.492 -195.92 -298.091 185.209 -71.815 159.133 -63.3415 GPRESSURE: 447000 -25.3395 -107.735 -124.019 -235.617 -267.747 207.501 -38.4721 137.733 -25.251 PRESSAVG: 447000 -5.70153 -10.197 -3.13101 -22.2491 -2.65958 10.3735 -16.6755 10.0824 11.4947 GPRESSAVG: 447000 -5.70659 -10.1535 -2.864 -22.3394 -2.32063 10.5186 -16.9231 9.84757 11.1385 TIMING: 447000 CPU: 1171.11, 0.00258908/step Wall: 1171.11, 0.00258908/step, 0.038117 hours remaining, 206.136719 MB of memory in use. ENERGY: 447000 589.6502 1722.9445 1742.3940 95.2494 -212117.0274 18016.4126 114.1584 0.0000 34539.5910 -155296.6274 299.5452 -189836.2183 -155204.5947 298.7516 -138.5692 -106.1125 562383.2372 1.0445 1.0371 PRESSURE: 448000 -282.545 -29.2648 -26.6694 -161.299 105.995 42.3026 26.4752 36.3376 123.903 GPRESSURE: 448000 -156.159 -33.7194 -48.1414 -51.3887 66.3411 15.0839 82.6998 25.4618 131.045 PRESSAVG: 448000 1.61463 -44.9401 -22.8914 19.809 2.79929 -13.7704 -0.562201 -6.81215 0.486055 GPRESSAVG: 448000 1.84594 -44.8155 -22.9409 19.9821 2.37826 -13.6908 -0.481176 -6.65424 0.590706 TIMING: 448000 CPU: 1173.69, 0.00258023/step Wall: 1173.69, 0.00258023/step, 0.0372699 hours remaining, 206.136719 MB of memory in use. ENERGY: 448000 616.4319 1686.6788 1767.0899 98.1254 -212603.5456 18371.7560 95.7280 0.0000 34365.9143 -155601.8214 298.0390 -189967.7357 -155506.6900 298.8465 -17.5491 13.7425 560163.8123 1.6333 1.6050 LDB: ============= START OF LOAD BALANCING ============== 1178.87 LDB: ============== END OF LOAD BALANCING =============== 1178.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1178.87 LDB: ============= START OF LOAD BALANCING ============== 1179.13 LDB: Largest compute 5788 load 0.017540 is 14.6% of average load 0.120243 LDB: Average compute 0.001340 is 1.1% of average load 0.120243 LDB: TIME 1179.13 LOAD: AVG 0.120243 MAX 0.171597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.109 MB LDB: TIME 1179.14 LOAD: AVG 0.120243 MAX 0.171597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.184 MB LDB: TIME 1179.14 LOAD: AVG 0.120243 MAX 0.171597 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.184 MB LDB: ============== END OF LOAD BALANCING =============== 1179.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1179.14 PRESSURE: 449000 3.98938 -268.499 4.58933 -254.718 1.80604 43.011 224.159 65.3413 -42.1526 GPRESSURE: 449000 15.7892 -206.207 17.6536 -273.236 -13.1496 80.9878 260.689 56.7507 50.6352 PRESSAVG: 449000 -28.5838 2.19497 -38.3991 -40.6509 9.03764 -7.12331 17.0267 -2.63261 20.1692 GPRESSAVG: 449000 -28.6344 2.31281 -37.8024 -40.646 9.20912 -7.04946 16.9494 -2.53367 20.3406 TIMING: 449000 CPU: 1176.29, 0.00260341/step Wall: 1176.29, 0.00260341/step, 0.0368817 hours remaining, 205.382812 MB of memory in use. ENERGY: 449000 578.3115 1778.6658 1734.4853 90.8096 -212381.9777 18147.9285 112.2444 0.0000 34714.8210 -155224.7114 301.0649 -189939.5325 -155122.7278 298.5417 -12.1191 17.7583 560366.7124 0.2077 0.3051 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES PRESSURE: 450000 23.671 -35.6653 74.9666 17.3371 -73.4424 -116.696 -21.3439 -72.4699 66.2416 GPRESSURE: 450000 63.6805 32.5901 119.563 -4.64908 -56.8079 -142.598 -34.9143 -30.9342 108.44 PRESSAVG: 450000 5.78471 24.9893 -19.2449 28.5499 -22.4778 29.3801 -15.5513 20.9058 -0.860779 GPRESSAVG: 450000 5.91661 24.1425 -19.698 28.8814 -22.4587 29.4588 -15.1534 20.7644 -1.01138 TIMING: 450000 CPU: 1178.9, 0.00261098/step Wall: 1178.9, 0.00261098/step, 0.0362637 hours remaining, 205.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 588.2191 1791.1329 1743.6609 109.9155 -211856.0700 18118.1806 115.3694 0.0000 34470.2822 -154919.3095 298.9442 -189389.5917 -154818.2042 299.6514 5.4901 38.4375 563003.9522 -5.8513 -5.8512 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 451000 81.6607 92.5844 -126.277 227.173 17.2201 15.4664 -14.6348 177.177 211.931 GPRESSURE: 451000 121.207 49.2086 -84.1414 174.787 60.9564 -42.8132 -25.1839 297.559 225.912 PRESSAVG: 451000 -37.652 -16.3977 5.013 7.2367 28.1184 26.725 3.52468 25.4954 18.3687 GPRESSAVG: 451000 -37.7353 -15.8189 4.83501 6.88175 28.2971 26.8593 3.1194 25.7031 18.6084 TIMING: 451000 CPU: 1181.51, 0.00260501/step Wall: 1181.51, 0.00260501/step, 0.0354571 hours remaining, 205.382812 MB of memory in use. ENERGY: 451000 601.3662 1739.9089 1767.2136 104.6497 -212465.2682 18472.9542 117.9661 0.0000 34766.0077 -154895.2018 301.5088 -189661.2095 -154804.5465 300.1769 103.6039 136.0252 563602.3484 2.9451 3.0567 PRESSURE: 452000 17.7432 -19.1725 42.3729 21.8747 -55.8385 -67.9146 86.0576 46.3583 -124.656 GPRESSURE: 452000 47.1118 -105.252 28.6397 58.7409 -53.6735 -17.0215 33.8833 39.4015 -55.3344 PRESSAVG: 452000 3.87165 -4.49439 10.7675 -14.1076 4.63904 14.1141 36.5378 4.15549 -11.116 GPRESSAVG: 452000 4.07703 -4.71246 10.821 -13.7992 4.49857 14.0431 36.1346 3.99543 -10.9549 TIMING: 452000 CPU: 1184.11, 0.00260333/step Wall: 1184.11, 0.00260333/step, 0.0347111 hours remaining, 205.382812 MB of memory in use. ENERGY: 452000 597.2017 1704.2105 1760.9716 97.1919 -212542.6726 18319.9492 103.6159 0.0000 34740.0281 -155219.5036 301.2835 -189959.5317 -155121.9537 299.4377 -54.2505 -20.6320 561943.0196 -0.8685 -0.7931 LDB: ============= START OF LOAD BALANCING ============== 1189.29 LDB: ============== END OF LOAD BALANCING =============== 1189.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1189.3 LDB: ============= START OF LOAD BALANCING ============== 1189.56 LDB: Largest compute 5841 load 0.017756 is 14.8% of average load 0.120181 LDB: Average compute 0.001341 is 1.1% of average load 0.120181 LDB: TIME 1189.56 LOAD: AVG 0.120181 MAX 0.17145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.152 MB LDB: TIME 1189.56 LOAD: AVG 0.120181 MAX 0.17145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.234 MB LDB: TIME 1189.56 LOAD: AVG 0.120181 MAX 0.17145 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.234 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1189.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1189.57 PRESSURE: 453000 -250 -75.144 82.0764 -77.4794 -80.6112 -178.463 14.7275 -156.717 -285.985 GPRESSURE: 453000 -209.297 22.8432 95.2592 -156.661 -49.7083 -58.3159 -53.8604 -187.04 -255.23 PRESSAVG: 453000 -11.946 25.1328 -15.8766 45.4913 16.2603 -46.6196 -9.04475 -34.0088 0.378792 GPRESSAVG: 453000 -12.044 25.3791 -15.9229 45.4335 16.3964 -46.6073 -8.50843 -34.16 0.32689 TIMING: 453000 CPU: 1186.72, 0.00261012/step Wall: 1186.72, 0.00261012/step, 0.0340766 hours remaining, 207.695312 MB of memory in use. ENERGY: 453000 609.1156 1753.5719 1751.0778 109.5805 -212118.2981 18001.9730 118.2484 0.0000 34566.2766 -155208.4542 299.7767 -189774.7309 -155115.8170 299.6242 -205.5319 -171.4118 561730.8776 1.5644 1.5598 PRESSURE: 454000 -27.9942 -18.1841 -100.906 -75.5724 78.1578 85.8367 -35.7474 3.22672 -290.404 GPRESSURE: 454000 2.53274 22.6141 -110.558 -35.7545 57.3455 95.773 31.7197 -17.861 -197.3 PRESSAVG: 454000 12.4926 4.93853 -13.3263 11.6985 20.5903 -25.318 -5.91898 -36.4687 -18.5193 GPRESSAVG: 454000 12.9249 5.07753 -13.0351 11.5553 20.3327 -25.7552 -5.92736 -36.0157 -18.6884 TIMING: 454000 CPU: 1189.31, 0.00258736/step Wall: 1189.31, 0.00258736/step, 0.0330608 hours remaining, 207.695312 MB of memory in use. ENERGY: 454000 581.5839 1772.2099 1783.7880 98.9351 -212439.3531 18323.4473 112.2532 0.0000 34263.1847 -155503.9510 297.1481 -189767.1356 -155405.9132 299.6649 -80.0802 -45.8071 561466.0371 4.8545 4.8564 PRESSURE: 455000 197.519 63.8309 -35.7673 110.992 250.504 -34.4362 10.057 25.6062 -229.184 GPRESSURE: 455000 174.082 44.4454 -58.7032 49.6743 351.514 -47.2854 5.82401 17.911 -209.336 PRESSAVG: 455000 -48.3843 -2.72153 -8.57551 11.0945 25.7541 -1.67912 16.3799 5.16347 -0.712634 GPRESSAVG: 455000 -48.9733 -2.72807 -8.9868 11.2802 26.0585 -1.22907 16.4343 4.81901 -0.621007 TIMING: 455000 CPU: 1191.9, 0.00258786/step Wall: 1191.9, 0.00258786/step, 0.0323482 hours remaining, 207.695312 MB of memory in use. ENERGY: 455000 596.0114 1756.8328 1755.8053 111.4096 -212105.0178 18277.8119 111.9775 0.0000 34583.6141 -154911.5551 299.9270 -189495.1692 -154811.7511 299.1894 72.9466 105.4198 563617.6297 -7.7810 -7.8453 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 455000 WRITING COORDINATES TO DCD FILE Equilibration.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 -16.6614 68.6789 136.537 -27.4402 54.1673 -10.5231 99.1881 4.75147 128.538 GPRESSURE: 456000 80.7145 33.4855 115.73 23.3733 130.679 -24.8366 75.7073 -57.9405 64.1038 PRESSAVG: 456000 -30.8659 3.36701 2.11865 -30.1883 40.0674 -8.17965 -26.1325 -4.61081 -21.8793 GPRESSAVG: 456000 -30.5734 3.30744 2.52279 -29.8947 39.8096 -8.17044 -26.5222 -4.65607 -21.7972 TIMING: 456000 CPU: 1194.79, 0.00289735/step Wall: 1194.79, 0.00289735/step, 0.035412 hours remaining, 207.820312 MB of memory in use. ENERGY: 456000 572.9441 1777.2084 1790.6512 96.2264 -212238.9625 18296.1364 108.9422 0.0000 34560.0827 -155036.7711 299.7230 -189596.8538 -154952.3903 300.4517 55.3478 91.8324 561247.5008 -4.2259 -4.1870 LDB: ============= START OF LOAD BALANCING ============== 1199.97 LDB: ============== END OF LOAD BALANCING =============== 1199.97 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1199.98 LDB: ============= START OF LOAD BALANCING ============== 1200.24 LDB: Largest compute 5842 load 0.017362 is 14.4% of average load 0.120257 LDB: Average compute 0.001343 is 1.1% of average load 0.120257 LDB: TIME 1200.24 LOAD: AVG 0.120257 MAX 0.169401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.871 MB LDB: TIME 1200.24 LOAD: AVG 0.120257 MAX 0.169401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.871 MB LDB: TIME 1200.24 LOAD: AVG 0.120257 MAX 0.169401 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.871 MB LDB: ============== END OF LOAD BALANCING =============== 1200.24 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1200.25 PRESSURE: 457000 49.7076 -119.361 -21.1905 -19.9239 -230.32 103.321 60.7851 132.675 -72.8065 GPRESSURE: 457000 99.9513 -155.508 -7.16348 -27.6884 -184.001 175.408 -60.5999 123.459 -64.678 PRESSAVG: 457000 -20.8434 -13.7665 -15.5548 15.7853 21.4072 5.25443 27.8628 -8.51739 12.0229 GPRESSAVG: 457000 -20.9915 -13.4375 -15.9467 15.4613 21.3836 4.86746 28.1607 -8.26396 12.1882 TIMING: 457000 CPU: 1197.4, 0.00260167/step Wall: 1197.4, 0.00260167/step, 0.0310755 hours remaining, 206.152344 MB of memory in use. ENERGY: 457000 562.0009 1723.3241 1748.3298 102.7922 -212379.4060 18164.5117 109.6091 0.0000 34728.5612 -155240.2771 301.1841 -189968.8383 -155147.4098 299.6249 -84.4728 -49.5759 561089.4389 4.1956 4.1934 PRESSURE: 458000 -288.039 -203.794 -34.9369 -95.1173 38.926 -147.862 -48.8639 -104.798 185.033 GPRESSURE: 458000 -239.331 -191.371 -14.022 -115.359 51.3859 -176.584 -56.5809 16.3075 218.78 PRESSAVG: 458000 -4.51366 -8.22758 -9.07114 -24.3394 32.2039 -0.424437 18.4941 6.90521 -39.545 GPRESSAVG: 458000 -4.34249 -8.50395 -8.24671 -24.4675 32.251 -0.506467 18.1388 7.58213 -39.7647 TIMING: 458000 CPU: 1199.99, 0.00259013/step Wall: 1199.99, 0.00259013/step, 0.0302181 hours remaining, 206.152344 MB of memory in use. ENERGY: 458000 605.2212 1799.4841 1750.1648 101.5563 -211776.9233 18087.1812 109.7465 0.0000 34479.1427 -154844.4264 299.0210 -189323.5692 -154748.5695 299.6132 -21.3600 10.2783 562196.6071 -3.9516 -3.9521 PRESSURE: 459000 -302.541 35.277 90.8118 108.936 -11.2102 182.16 137.766 77.8841 -56.9143 GPRESSURE: 459000 -245.171 55.0948 -40.1468 137.911 -13.5767 234.511 190.738 3.3577 -17.1829 PRESSAVG: 459000 19.2635 -5.29006 -6.06817 46.0623 -8.91126 -7.82229 -15.4572 0.105906 13.3678 GPRESSAVG: 459000 18.963 -5.76481 -6.30357 46.1812 -8.94468 -7.22829 -15.5139 -0.408341 13.6692 TIMING: 459000 CPU: 1202.58, 0.00259295/step Wall: 1202.58, 0.00259295/step, 0.0295308 hours remaining, 206.152344 MB of memory in use. ENERGY: 459000 597.4481 1739.4251 1755.3473 105.6491 -212271.7882 18170.5596 117.5117 0.0000 34388.2201 -155397.6273 298.2325 -189785.8474 -155302.2148 299.6233 -123.5553 -91.9767 562476.0710 7.9067 7.8958 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 460000 -75.3781 -31.0077 -204.516 -68.9595 -163.655 62.4571 -205.401 8.38864 -110.107 GPRESSURE: 460000 -56.7375 -11.578 -168.737 -160.617 -108.745 60.9771 -201.585 62.4796 -97.8194 PRESSAVG: 460000 -17.8724 -7.99562 -2.53375 10.5061 5.82384 11.9924 -23.2429 -22.2892 -2.36288 GPRESSAVG: 460000 -17.9363 -7.32985 -2.43869 10.363 5.977 11.1845 -23.5361 -21.9894 -2.51834 TIMING: 460000 CPU: 1205.96, 0.0033814/step Wall: 1205.96, 0.0033814/step, 0.0375711 hours remaining, 206.152344 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 599.8925 1724.7924 1758.0988 93.9318 -211715.6667 17849.6343 113.6629 0.0000 34358.2506 -155217.4035 297.9726 -189575.6541 -155129.3130 298.9278 -116.3802 -87.7674 562893.8808 -4.8038 -4.8259 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 LDB: ============= START OF LOAD BALANCING ============== 1211.37 LDB: ============== END OF LOAD BALANCING =============== 1211.37 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1211.37 LDB: ============= START OF LOAD BALANCING ============== 1211.64 LDB: Largest compute 5841 load 0.017300 is 14.4% of average load 0.120190 LDB: Average compute 0.001343 is 1.1% of average load 0.120190 LDB: TIME 1211.64 LOAD: AVG 0.12019 MAX 0.171199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.957 MB LDB: TIME 1211.64 LOAD: AVG 0.12019 MAX 0.171199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.957 MB LDB: TIME 1211.64 LOAD: AVG 0.12019 MAX 0.171199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.957 MB LDB: ============== END OF LOAD BALANCING =============== 1211.64 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1211.65 PRESSURE: 461000 -121.13 -133.822 -36.0475 -180.792 178.639 -1.02391 -22.643 4.90419 -205.297 GPRESSURE: 461000 -113.18 -107.57 -28.1762 -198.487 249.633 101.372 54.7725 -116.087 -187.138 PRESSAVG: 461000 15.8103 -13.8839 35.8287 -11.9022 3.10385 -13.863 17.829 -7.34445 -30.5652 GPRESSAVG: 461000 16.1181 -13.9864 35.9395 -11.6769 2.85167 -13.1678 18.1016 -7.49685 -30.6414 TIMING: 461000 CPU: 1208.81, 0.00285163/step Wall: 1208.81, 0.00285163/step, 0.0308927 hours remaining, 205.179688 MB of memory in use. ENERGY: 461000 572.6202 1718.2459 1763.2625 102.1960 -212375.6980 18284.5262 115.1580 0.0000 34670.0987 -155149.5904 300.6771 -189819.6892 -155056.2700 299.1450 -49.2626 -16.8948 561907.9610 -3.8837 -3.8905 PRESSURE: 462000 -4.67565 -41.8019 49.2737 -164.789 50.5057 -78.1118 -129.238 -54.4664 -219.469 GPRESSURE: 462000 -22.9293 -81.0424 -36.7675 -124.915 65.6336 -119.496 -109.696 -79.2817 -127.687 PRESSAVG: 462000 -42.7933 31.6678 7.51474 74.4741 52.168 -10.6874 -40.932 -7.52405 9.70442 GPRESSAVG: 462000 -42.8345 31.0862 7.3703 74.6931 52.1898 -11.2512 -41.1001 -7.51776 9.55903 TIMING: 462000 CPU: 1211.44, 0.00263216/step Wall: 1211.44, 0.00263216/step, 0.0277839 hours remaining, 205.382812 MB of memory in use. ENERGY: 462000 597.4372 1736.7565 1768.7838 110.1420 -212453.2322 18276.2565 106.4681 0.0000 34663.2642 -155194.1240 300.6178 -189857.3882 -155102.2292 299.3309 -57.8797 -28.3274 563587.0458 6.3597 6.3048 PRESSURE: 463000 -42.6778 -227.558 17.3746 -144.373 -389.443 -57.9665 -112.022 -14.7764 -84.0115 GPRESSURE: 463000 -30.4246 -137.535 -68.9299 -202.117 -380.049 -2.55756 -75.8709 -16.415 -3.64229 PRESSAVG: 463000 13.5695 1.96355 -8.37174 14.5391 -0.181154 24.8935 -43.7029 31.6417 -8.45075 GPRESSAVG: 463000 13.8449 1.75436 -8.65659 14.3767 -0.47026 25.3777 -43.5844 31.7364 -8.3833 TIMING: 463000 CPU: 1214.08, 0.00263948/step Wall: 1214.08, 0.00263948/step, 0.027128 hours remaining, 205.382812 MB of memory in use. ENERGY: 463000 585.2769 1780.2582 1775.9639 109.1961 -211975.0996 18021.4504 111.9880 0.0000 34392.2409 -155198.7253 298.2673 -189590.9662 -155112.6702 299.5144 -172.0440 -138.0387 562077.7200 1.6459 1.6638 PRESSURE: 464000 194.638 24.4846 113.868 -46.5019 -122.134 36.9992 175.165 1.95948 -60.5073 GPRESSURE: 464000 258.051 -1.07964 54.799 -75.536 -119.471 150.833 141.693 -92.3479 -33.2849 PRESSAVG: 464000 39.5041 15.8433 -18.3276 -21.0641 -18.5322 3.16672 -17.6799 -11.3026 -5.41298 GPRESSAVG: 464000 39.1817 16.5644 -18.3195 -21.0019 -18.2092 3.06352 -17.8982 -11.4881 -5.39426 TIMING: 464000 CPU: 1216.7, 0.00261701/step Wall: 1216.7, 0.00261701/step, 0.0261701 hours remaining, 205.382812 MB of memory in use. ENERGY: 464000 597.1676 1779.8991 1761.4410 101.7929 -212794.6039 18583.4606 104.5036 0.0000 34497.1091 -155369.2300 299.1768 -189866.3391 -155276.4878 299.5291 3.9990 35.0985 563148.3318 5.1863 5.1927 LDB: ============= START OF LOAD BALANCING ============== 1221.89 LDB: ============== END OF LOAD BALANCING =============== 1221.89 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1221.89 LDB: ============= START OF LOAD BALANCING ============== 1222.16 LDB: Largest compute 5841 load 0.017889 is 14.9% of average load 0.120184 LDB: Average compute 0.001346 is 1.1% of average load 0.120184 LDB: TIME 1222.16 LOAD: AVG 0.120184 MAX 0.174608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.461 MB LDB: TIME 1222.16 LOAD: AVG 0.120184 MAX 0.174608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.664 MB LDB: TIME 1222.16 LOAD: AVG 0.120184 MAX 0.174608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.664 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1222.16 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1222.17 WRITING COORDINATES TO DCD FILE Equilibration.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 217.248 -19.5735 113.292 -17.4347 270.866 -143.001 60.532 -230.719 -277.959 GPRESSURE: 465000 240.818 -18.2875 118.958 118.943 270.815 -157.82 110.638 -108.468 -199.672 PRESSAVG: 465000 -5.53003 -4.39367 -4.71091 -39.3228 -9.49886 9.0011 17.1744 23.6871 4.45093 GPRESSAVG: 465000 -5.36902 -4.11481 -4.433 -39.3691 -9.69313 8.96539 17.3196 24.0618 4.36155 TIMING: 465000 CPU: 1219.36, 0.00265594/step Wall: 1219.36, 0.00265594/step, 0.0258216 hours remaining, 207.562500 MB of memory in use. ENERGY: 465000 589.1809 1761.0244 1781.8193 86.8499 -212459.7651 18311.3434 118.8105 0.0000 34485.9043 -155324.8323 299.0796 -189810.7366 -155235.8983 299.2729 70.0515 103.9869 560809.3338 -3.5260 -3.5669 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 PRESSURE: 466000 -275.203 -21.9129 -179.531 -35.5548 -292.071 14.6388 -267.332 40.7071 58.646 GPRESSURE: 466000 -188.863 -140.031 -250.614 12.991 -255.452 8.30924 -281.296 44.4701 48.5295 PRESSAVG: 466000 -38.7733 -8.71029 -9.01137 -17.3607 -2.27873 -12.0821 -2.072 10.88 31.5756 GPRESSAVG: 466000 -38.7324 -9.02905 -8.78082 -17.2694 -2.56291 -11.7623 -2.23917 10.8174 31.8101 TIMING: 466000 CPU: 1221.98, 0.00261924/step Wall: 1221.98, 0.00261924/step, 0.0247373 hours remaining, 207.562500 MB of memory in use. ENERGY: 466000 607.6392 1726.5577 1747.0025 96.8329 -212301.2855 18230.2553 107.1370 0.0000 34538.1245 -155247.7363 299.5325 -189785.8608 -155162.3104 299.4046 -169.5426 -131.9285 561007.9903 -3.1588 -3.1617 PRESSURE: 467000 -70.3509 -11.8854 -70.3413 74.9211 -326.332 6.90211 -56.7638 64.372 -11.9779 GPRESSURE: 467000 -4.04875 -35.0809 -65.4384 30.0244 -285.306 -24.1043 -66.9405 63.3162 -24.7889 PRESSAVG: 467000 13.3704 29.7511 -31.8265 3.13113 -27.6518 -26.4998 14.1205 -10.3512 18.4508 GPRESSAVG: 467000 13.2626 30.1193 -32.067 2.88981 -27.4194 -26.5535 14.3149 -10.5674 18.0892 TIMING: 467000 CPU: 1224.58, 0.00260173/step Wall: 1224.58, 0.00260173/step, 0.0238492 hours remaining, 207.562500 MB of memory in use. ENERGY: 467000 595.3363 1744.3988 1779.8983 92.4810 -211906.9156 18049.3719 107.4640 0.0000 34398.8482 -155139.1170 298.3247 -189537.9652 -155044.0931 299.3815 -136.2204 -104.7146 562694.0793 1.3898 1.3108 PRESSURE: 468000 -35.556 -13.9353 52.2045 15.2219 141.716 160.138 119.898 109.327 220.622 GPRESSURE: 468000 -51.6063 8.03939 59.5464 107.416 172.287 151.255 46.9891 137.316 298.832 PRESSAVG: 468000 58.7905 -31.6864 4.52975 -1.04817 -75.9682 -6.66303 8.78991 5.43289 23.0043 GPRESSAVG: 468000 58.6959 -31.7727 4.50547 -1.17387 -76.0333 -7.05995 9.25679 5.34327 22.9954 TIMING: 468000 CPU: 1227.19, 0.00261478/step Wall: 1227.19, 0.00261478/step, 0.0232425 hours remaining, 207.562500 MB of memory in use. ENERGY: 468000 591.5240 1727.6668 1758.2388 94.5060 -212569.0986 18483.1136 104.1721 0.0000 34524.3558 -155285.5215 299.4131 -189809.8773 -155189.5273 299.1320 108.9271 139.8378 560293.4813 1.9422 1.8860 LDB: ============= START OF LOAD BALANCING ============== 1232.39 LDB: ============== END OF LOAD BALANCING =============== 1232.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1232.39 LDB: ============= START OF LOAD BALANCING ============== 1232.65 LDB: Largest compute 5841 load 0.018182 is 15.1% of average load 0.120221 LDB: Average compute 0.001343 is 1.1% of average load 0.120221 LDB: TIME 1232.65 LOAD: AVG 0.120221 MAX 0.172764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.848 MB LDB: TIME 1232.65 LOAD: AVG 0.120221 MAX 0.172764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.918 MB LDB: TIME 1232.65 LOAD: AVG 0.120221 MAX 0.172764 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.918 MB LDB: ============== END OF LOAD BALANCING =============== 1232.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1232.66 PRESSURE: 469000 -57.5777 -171.052 -2.02474 -154.509 -266.46 -49.8481 107.021 -47.7076 -36.2603 GPRESSURE: 469000 32.1723 -75.7298 76.6563 -239.347 -268.687 -73.0835 206.038 2.57009 -18.1077 PRESSAVG: 469000 -24.9269 6.69124 -14.5248 -22.4758 0.830135 0.985951 14.3057 12.4046 4.88652 GPRESSAVG: 469000 -24.9182 6.98523 -14.937 -22.4433 0.70091 1.0537 14.1939 12.4575 5.07908 TIMING: 469000 CPU: 1229.83, 0.00263977/step Wall: 1229.83, 0.00263977/step, 0.0227313 hours remaining, 207.296875 MB of memory in use. ENERGY: 469000 623.6419 1735.9678 1803.5536 107.2593 -212163.6961 18094.0097 106.8016 0.0000 34509.1669 -155183.2954 299.2814 -189692.4623 -155093.3574 299.2730 -120.0994 -84.8742 561242.5995 -6.4034 -6.3794 PRESSURE: 470000 -107.787 133.807 163.607 14.9433 29.1112 85.0689 204.902 -16.7892 90.0364 GPRESSURE: 470000 -61.5859 158.231 90.4281 -79.1303 100.486 131.61 257.856 -55.9724 80.8766 PRESSAVG: 470000 7.77745 17.8704 7.15867 11.1844 14.2851 4.08961 30.3898 -18.5778 -6.11319 GPRESSAVG: 470000 7.78985 17.6656 7.58534 11.3045 14.416 4.3459 30.0207 -18.452 -6.04966 TIMING: 470000 CPU: 1232.44, 0.0026072/step Wall: 1232.44, 0.0026072/step, 0.0217266 hours remaining, 207.500000 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 590.5447 1797.2114 1750.6683 88.7991 -212637.8374 18272.6021 103.7189 0.0000 34684.8790 -155349.4141 300.8053 -190034.2930 -155253.5630 299.2210 3.7867 39.9256 561606.8031 5.3165 5.3854 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 WRITING COORDINATES TO DCD FILE Equilibration.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 -77.0445 -46.4091 -8.51111 -71.5636 48.959 -235.983 91.7942 -280.933 -34.1102 GPRESSURE: 471000 -39.1442 -17.5301 -17.5437 -34.607 32.626 -264.722 69.2457 -236.447 41.4795 PRESSAVG: 471000 11.8602 32.3825 11.0431 -21.3632 1.70663 1.64748 2.12323 -11.0581 -25.3909 GPRESSAVG: 471000 11.7116 32.0475 10.5003 -21.5784 2.05122 1.28327 2.86475 -11.093 -25.4306 TIMING: 471000 CPU: 1235.07, 0.00263437/step Wall: 1235.07, 0.00263437/step, 0.0212213 hours remaining, 207.500000 MB of memory in use. ENERGY: 471000 597.9269 1690.4474 1768.8052 108.4829 -212316.3666 18131.0662 108.4173 0.0000 34573.2685 -155337.9522 299.8373 -189911.2207 -155240.1704 298.7264 -20.7319 11.6538 561807.9088 -3.9414 -3.8893 PRESSURE: 472000 277.323 -29.9141 -206.581 -164.991 159.979 119.25 -136.235 170.183 121.584 GPRESSURE: 472000 365.227 -93.1219 -191.687 -65.3459 158.008 135.635 -131.846 136.063 134.39 PRESSAVG: 472000 -1.48665 10.7918 30.8029 -7.34247 5.07066 -13.3467 31.1483 -11.1051 20.1184 GPRESSAVG: 472000 -1.65533 10.7619 31.1397 -7.06945 5.15284 -13.0658 30.9074 -11.2881 20.2461 TIMING: 472000 CPU: 1237.68, 0.00260241/step Wall: 1237.68, 0.00260241/step, 0.020241 hours remaining, 207.500000 MB of memory in use. ENERGY: 472000 586.9509 1787.0903 1744.4766 100.5732 -212515.7264 18438.1157 111.2054 0.0000 34606.3371 -155140.9771 300.1241 -189747.3143 -155046.3217 298.9422 186.2955 219.2081 558916.9258 7.9008 7.9145 LDB: ============= START OF LOAD BALANCING ============== 1242.86 LDB: ============== END OF LOAD BALANCING =============== 1242.86 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1242.86 LDB: ============= START OF LOAD BALANCING ============== 1243.12 LDB: Largest compute 5841 load 0.017604 is 14.6% of average load 0.120306 LDB: Average compute 0.001342 is 1.1% of average load 0.120306 LDB: TIME 1243.13 LOAD: AVG 0.120306 MAX 0.170862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.156 MB LDB: TIME 1243.13 LOAD: AVG 0.120306 MAX 0.170862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.16 MB LDB: TIME 1243.13 LOAD: AVG 0.120306 MAX 0.170862 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.16 MB LDB: ============== END OF LOAD BALANCING =============== 1243.13 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1243.13 PRESSURE: 473000 202.094 122.689 35.3349 73.8485 146.655 89.9821 -118.949 142.555 28.8118 GPRESSURE: 473000 261.525 187.988 -43.7068 -19.3889 123.408 136.863 -83.2831 63.648 100.965 PRESSAVG: 473000 -18.7588 22.0862 -4.80141 8.53368 48.6777 9.61643 -11.636 4.84127 -22.9132 GPRESSAVG: 473000 -18.4547 22.2574 -5.25572 8.86965 48.8043 10.0652 -11.7221 4.57312 -23.2314 TIMING: 473000 CPU: 1240.29, 0.00261587/step Wall: 1240.29, 0.00261587/step, 0.019619 hours remaining, 206.664062 MB of memory in use. ENERGY: 473000 610.1482 1792.8031 1739.7240 101.6430 -212490.0198 18405.5654 108.9326 0.0000 34620.2251 -155110.9783 300.2445 -189731.2034 -155020.6343 300.0095 125.8537 161.9661 560874.9090 2.3352 2.3727 PRESSURE: 474000 -432.402 128.671 -15.7792 242.893 -61.8377 -62.3234 -35.2227 -70.1967 -202.885 GPRESSURE: 474000 -367.609 133.707 -73.2094 270.993 -18.8712 -53.6172 -16.0504 -70.7636 -210.227 PRESSAVG: 474000 -10.1957 -2.59503 -4.90237 -12.0051 -22.6681 -29.4669 -34.1024 6.93762 43.3122 GPRESSAVG: 474000 -9.9153 -2.5812 -4.45088 -12.0888 -23.0677 -30.0382 -34.2444 7.11308 43.2103 TIMING: 474000 CPU: 1242.9, 0.0026031/step Wall: 1242.9, 0.0026031/step, 0.0188002 hours remaining, 206.734375 MB of memory in use. ENERGY: 474000 582.6633 1745.2905 1767.6151 95.7771 -211817.8429 17766.8513 104.0923 0.0000 34624.9611 -155130.5922 300.2856 -189755.5533 -155033.4731 299.7057 -232.3747 -198.9022 562787.0583 3.4828 3.4091 PRESSURE: 475000 -94.3782 -80.9949 -96.5931 42.6643 -23.4203 -88.1686 61.087 -53.5806 72.7938 GPRESSURE: 475000 -79.987 -158.938 -127.41 103.18 46.321 29.0985 28.5787 -127.88 94.1972 PRESSAVG: 475000 -24.577 27.9966 -24.8327 4.82406 -2.31136 -36.3146 -44.6676 -62.5565 16.9203 GPRESSAVG: 475000 -24.7183 28.2489 -25.0227 4.39399 -2.21401 -36.4011 -44.2809 -62.5035 17.1547 TIMING: 475000 CPU: 1245.52, 0.00262871/step Wall: 1245.52, 0.00262871/step, 0.018255 hours remaining, 206.734375 MB of memory in use. ENERGY: 475000 588.7419 1721.0632 1759.7918 103.8947 -212339.9068 18242.1684 104.5964 0.0000 34585.2590 -155234.3913 299.9413 -189819.6503 -155133.0881 299.3480 -15.0016 20.1771 561127.9753 -3.3227 -3.2592 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 475000 WRITING COORDINATES TO DCD FILE Equilibration.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 -59.27 -30.5205 262.083 -79.2445 -123.564 -105.875 200.966 -59.2194 -144.691 GPRESSURE: 476000 -25.6827 -57.6428 225.775 8.63228 -82.5361 -94.251 91.2636 -81.137 -113.354 PRESSAVG: 476000 18.2196 -25.9816 -18.0895 -30.0363 -29.4703 21.3242 -9.04208 15.0198 5.01362 GPRESSAVG: 476000 18.4716 -26.4697 -18.0867 -29.4226 -29.2346 21.4681 -9.48811 15.6435 4.56201 TIMING: 476000 CPU: 1248.45, 0.00292258/step Wall: 1248.45, 0.00292258/step, 0.0194838 hours remaining, 206.734375 MB of memory in use. ENERGY: 476000 604.9022 1762.9641 1761.0917 103.6059 -212080.9792 18137.4744 107.6658 0.0000 34341.4587 -155261.8165 297.8269 -189603.2751 -155166.7694 299.0078 -109.1750 -73.8577 561784.9568 -2.0790 -2.0670 LDB: ============= START OF LOAD BALANCING ============== 1253.64 LDB: ============== END OF LOAD BALANCING =============== 1253.64 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1253.64 LDB: ============= START OF LOAD BALANCING ============== 1253.9 LDB: Largest compute 5788 load 0.017774 is 14.8% of average load 0.120259 LDB: Average compute 0.001339 is 1.1% of average load 0.120259 LDB: TIME 1253.91 LOAD: AVG 0.120259 MAX 0.171844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.18 MB LDB: TIME 1253.91 LOAD: AVG 0.120259 MAX 0.171844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.383 MB LDB: TIME 1253.91 LOAD: AVG 0.120259 MAX 0.171844 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.383 MB LDB: ============== END OF LOAD BALANCING =============== 1253.91 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1253.91 PRESSURE: 477000 267.755 144.137 35.5398 58.1615 -78.086 -183.297 108.738 -160.636 74.7339 GPRESSURE: 477000 279.405 157.797 122.427 39.379 -26.5166 -90.1199 101.762 -164.014 103.806 PRESSAVG: 477000 -11.9131 -7.44393 -17.3048 -6.8548 -10.3111 -44.3305 13.3849 -14.5732 13.6983 GPRESSAVG: 477000 -11.957 -7.5128 -17.1306 -6.82795 -10.4936 -44.052 13.679 -14.4891 14.1069 TIMING: 477000 CPU: 1251.1, 0.00265412/step Wall: 1251.1, 0.00265412/step, 0.0169569 hours remaining, 204.667969 MB of memory in use. ENERGY: 477000 599.8615 1746.9912 1737.0454 104.0048 -212548.9950 18335.1802 105.2592 0.0000 34446.6443 -155474.0083 298.7392 -189920.6526 -155379.2697 298.7422 88.1344 118.8983 560572.4557 -2.8420 -2.7812 PRESSURE: 478000 106.773 -27.0852 -89.7037 2.59736 229.446 72.9207 -84.7726 95.143 10.3695 GPRESSURE: 478000 141.999 -64.3347 -129.446 68.572 251.142 94.3608 -68.8564 81.007 58.075 PRESSAVG: 478000 46.2722 18.7651 -18.9787 19.5001 6.22093 20.006 -9.42048 -10.5612 -53.0984 GPRESSAVG: 478000 46.2162 18.9182 -19.01 18.8088 6.27253 20.1268 -9.41818 -11.2192 -53.1332 TIMING: 478000 CPU: 1253.72, 0.00262209/step Wall: 1253.72, 0.00262209/step, 0.0160239 hours remaining, 204.667969 MB of memory in use. ENERGY: 478000 585.6174 1713.2993 1772.7804 104.5482 -212684.8768 18492.7728 105.9060 0.0000 34442.2057 -155467.7469 298.7007 -189909.9527 -155380.0290 298.8016 115.5295 150.4053 561635.6142 -0.2018 -0.2148 PRESSURE: 479000 155.518 21.0615 17.6824 40.7205 11.4674 -205.109 60.9183 -119.15 357.899 GPRESSURE: 479000 191.662 -65.0586 24.2843 33.4707 83.2303 -145.146 69.4088 -111.367 343.92 PRESSAVG: 479000 -46.1977 22.8648 -13.7865 34.2563 54.8573 4.96004 -18.9155 -7.82033 -15.588 GPRESSAVG: 479000 -46.2035 23.0321 -13.9146 34.7536 54.8327 4.66699 -19.1821 -7.52161 -15.6728 TIMING: 479000 CPU: 1256.33, 0.00261/step Wall: 1256.33, 0.00261/step, 0.015225 hours remaining, 204.667969 MB of memory in use. ENERGY: 479000 559.7311 1765.8521 1752.8545 93.1592 -212486.5798 18413.9040 114.4020 0.0000 34687.9009 -155098.7759 300.8315 -189786.6769 -155010.4063 298.6485 174.9614 206.2709 560951.5134 -2.3095 -2.3479 PRESSURE: 480000 -1.48177 -4.06192 -12.6124 -79.0702 -106.93 -226.57 -124.6 -203.952 -217.425 GPRESSURE: 480000 53.2613 -18.0398 48.3835 -79.3277 -76.4671 -253 -178.398 -147.188 -202.893 PRESSAVG: 480000 -6.17567 -10.8522 12.2854 -39.0384 20.6101 -28.3746 3.79524 -22.3897 -10.345 GPRESSAVG: 480000 -6.19051 -10.8728 12.1655 -38.9083 20.709 -28.3219 3.95488 -22.4031 -10.1951 TIMING: 480000 CPU: 1258.94, 0.0026082/step Wall: 1258.94, 0.0026082/step, 0.01449 hours remaining, 204.667969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 592.8685 1747.7642 1766.2919 112.8238 -212441.2670 18186.1642 114.7614 0.0000 34415.8991 -155504.6938 298.4725 -189920.5929 -155411.2870 299.2359 -108.6120 -75.3661 561662.1726 1.3632 1.4411 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 WRITING COORDINATES TO DCD FILE Equilibration.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 ============== 1264.14 LDB: ============== END OF LOAD BALANCING =============== 1264.14 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1264.15 LDB: ============= START OF LOAD BALANCING ============== 1264.41 LDB: Largest compute 5788 load 0.017854 is 14.8% of average load 0.120291 LDB: Average compute 0.001341 is 1.1% of average load 0.120291 LDB: TIME 1264.41 LOAD: AVG 0.120291 MAX 0.172834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.461 MB LDB: TIME 1264.41 LOAD: AVG 0.120291 MAX 0.172834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.461 MB LDB: TIME 1264.41 LOAD: AVG 0.120291 MAX 0.172834 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.461 MB LDB: ============== END OF LOAD BALANCING =============== 1264.41 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1264.42 PRESSURE: 481000 70.2601 -120.2 -162.06 -98.8776 -168.125 -87.5416 -185.629 25.984 95.4092 GPRESSURE: 481000 43.2902 -137.079 -101.576 -125.141 -79.0374 -111.531 -216.977 78.5318 145.397 PRESSAVG: 481000 27.3861 4.91839 0.0346926 -41.0892 -7.21729 11.1129 -11.9887 18.3097 -19.9314 GPRESSAVG: 481000 27.5034 5.12957 0.289653 -41.0453 -6.99046 11.2849 -12.1203 18.2708 -20.1778 TIMING: 481000 CPU: 1261.58, 0.00264073/step Wall: 1261.58, 0.00264073/step, 0.0139372 hours remaining, 205.371094 MB of memory in use. ENERGY: 481000 592.1617 1759.2111 1762.6690 108.5903 -212204.3152 18315.6926 101.8953 0.0000 34456.8964 -155107.1988 298.8281 -189564.0952 -155017.8795 299.4456 -0.8186 36.5498 561792.5960 0.0792 0.1117 PRESSURE: 482000 -133.116 -31.6133 53.8887 37.526 -308.009 16.357 134.486 28.1202 -202.022 GPRESSURE: 482000 -106.61 -158.319 52.3758 87.8127 -274.837 -2.65912 167.598 55.6219 -153.08 PRESSAVG: 482000 10.4054 -13.1772 -26.0345 -42.3125 -13.4525 -22.888 -34.8284 7.93506 13.007 GPRESSAVG: 482000 10.5479 -13.1083 -26.1264 -42.5918 -13.6468 -22.9914 -34.9104 7.63432 13.3584 TIMING: 482000 CPU: 1264.18, 0.00259738/step Wall: 1264.18, 0.00259738/step, 0.0129869 hours remaining, 205.371094 MB of memory in use. ENERGY: 482000 583.6793 1749.3305 1749.4480 116.7403 -211983.2725 17969.1482 112.3633 0.0000 34532.3147 -155170.2480 299.4821 -189702.5627 -155084.9154 299.5419 -214.3824 -178.1756 564018.4975 3.3199 3.4198 PRESSURE: 483000 14.3439 -47.0301 63.2052 1.65374 21.6117 20.0739 -13.8577 56.6204 167.42 GPRESSURE: 483000 52.4067 3.02491 -54.9164 -40.2345 11.7795 38.4943 58.2535 -0.472588 227.017 PRESSAVG: 483000 17.9635 14.4908 -43.5263 22.1167 -31.1626 26.6941 -6.71431 20.2236 11.4768 GPRESSAVG: 483000 18.0013 13.9798 -43.5954 22.3226 -31.0115 26.4156 -6.26526 20.4213 11.2636 TIMING: 483000 CPU: 1266.78, 0.00259913/step Wall: 1266.78, 0.00259913/step, 0.0122737 hours remaining, 205.371094 MB of memory in use. ENERGY: 483000 576.9337 1794.2306 1756.5276 96.4514 -212320.3106 18273.0354 109.1357 0.0000 34518.3725 -155195.6238 299.3612 -189713.9963 -155101.2579 299.5065 67.7918 97.0678 561948.6054 -0.5741 -0.5822 PRESSURE: 484000 -1.71211 30.7803 47.8482 37.2511 113.414 -10.1552 2.28005 76.9702 -58.0093 GPRESSURE: 484000 39.9387 10.6813 69.0393 -15.6914 139.249 -5.23866 81.9714 20.353 -19.1048 PRESSAVG: 484000 -11.0961 -11.0653 24.9691 -4.76723 -24.7497 -15.9042 48.5473 8.46795 48.7552 GPRESSAVG: 484000 -10.9868 -10.8189 24.819 -4.78532 -24.7495 -16.0936 48.2605 8.2847 48.7933 TIMING: 484000 CPU: 1269.38, 0.00259807/step Wall: 1269.38, 0.00259807/step, 0.011547 hours remaining, 205.371094 MB of memory in use. ENERGY: 484000 611.7886 1742.7082 1734.1512 91.4856 -212524.0105 18305.0263 114.6744 0.0000 34592.0987 -155332.0775 300.0006 -189924.1762 -155248.3931 299.1685 17.8977 53.3610 561619.1901 4.3031 4.3523 LDB: ============= START OF LOAD BALANCING ============== 1274.56 LDB: ============== END OF LOAD BALANCING =============== 1274.56 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1274.56 LDB: ============= START OF LOAD BALANCING ============== 1274.82 LDB: Largest compute 5788 load 0.017926 is 14.9% of average load 0.120302 LDB: Average compute 0.001342 is 1.1% of average load 0.120302 LDB: TIME 1274.82 LOAD: AVG 0.120302 MAX 0.172196 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.172 MB LDB: TIME 1274.83 LOAD: AVG 0.120302 MAX 0.172196 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.172 MB LDB: TIME 1274.83 LOAD: AVG 0.120302 MAX 0.172196 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.172 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1274.83 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1274.83 WRITING COORDINATES TO DCD FILE Equilibration.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: 485000 85.98 116.992 -53.5138 156.409 -89.0637 40.8165 -180.752 81.4498 -344.133 GPRESSURE: 485000 83.0378 60.0671 -58.7626 184.378 -54.1186 73.1213 -262.142 75.3322 -271.692 PRESSAVG: 485000 10.6719 -26.1452 -13.777 -12.9279 -25.7724 -12.3696 -25.7579 -12.0253 10.845 GPRESSAVG: 485000 10.7143 -25.987 -13.5394 -13.0059 -25.7806 -12.2464 -25.5787 -11.6766 10.9287 TIMING: 485000 CPU: 1272.01, 0.00263544/step Wall: 1272.01, 0.00263544/step, 0.010981 hours remaining, 206.007812 MB of memory in use. ENERGY: 485000 611.9744 1757.1032 1739.3631 90.6858 -212063.1324 18033.6296 109.5812 0.0000 34458.5569 -155262.2382 298.8425 -189720.7951 -155171.3808 299.3439 -115.7389 -80.9241 561315.4408 -1.4185 -1.3792 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 PRESSURE: 486000 184.304 -24.0128 -84.7507 -98.8633 -12.5752 40.174 31.9687 87.3798 -40.0448 GPRESSURE: 486000 237.02 -53.595 -52.7655 -19.5187 11.7233 -15.8562 -8.09436 103.184 -37.8679 PRESSAVG: 486000 48.508 -42.3863 13.0801 -29.1647 -44.8606 -16.2861 -3.00452 30.1446 -3.73713 GPRESSAVG: 486000 48.4169 -42.3611 13.2679 -29.236 -44.9616 -16.0956 -3.04437 29.9708 -3.39163 TIMING: 486000 CPU: 1274.63, 0.00261857/step Wall: 1274.63, 0.00261857/step, 0.0101833 hours remaining, 206.007812 MB of memory in use. ENERGY: 486000 597.2896 1779.9876 1728.0138 93.8533 -212107.5913 18270.1020 117.8524 0.0000 34555.0163 -154965.4763 299.6790 -189520.4926 -154876.0847 299.7285 43.8948 70.2919 560883.1344 -0.0299 0.0212 PRESSURE: 487000 -94.0031 -50.8582 -136.942 10.355 -149.91 -93.8809 -105.49 -35.6594 108.505 GPRESSURE: 487000 14.6946 -70.1597 -145.783 24.7761 -163.544 -53.9005 -58.8149 -25.1537 103.535 PRESSAVG: 487000 -22.9229 -17.8138 36.6032 -23.8256 -7.7433 8.48315 10.1154 33.2899 17.9049 GPRESSAVG: 487000 -22.9818 -17.8697 36.0573 -24.2376 -7.55621 8.42933 9.99038 33.5583 17.6271 TIMING: 487000 CPU: 1277.24, 0.0026074/step Wall: 1277.24, 0.0026074/step, 0.00941561 hours remaining, 206.007812 MB of memory in use. ENERGY: 487000 588.0961 1725.7260 1758.1336 95.4326 -212509.2173 18334.3389 107.2695 0.0000 34292.7125 -155607.5081 297.4042 -189900.2207 -155515.9977 298.9247 -45.1361 -15.1049 562647.9236 -4.2538 -4.3036 PRESSURE: 488000 358.896 29.9579 -95.2176 39.6272 -21.1464 177.653 -18.3172 115.958 68.8209 GPRESSURE: 488000 426.858 -40.1162 -31.3337 45.2484 1.35736 234.325 15.7734 106.513 78.3183 PRESSAVG: 488000 -36.9579 -30.3114 4.24092 -38.8842 23.3987 -21.46 17.1734 -18.6587 11.2847 GPRESSAVG: 488000 -36.8964 -30.2858 4.38077 -38.6682 23.183 -21.7248 17.8887 -18.4349 11.336 TIMING: 488000 CPU: 1279.85, 0.0026121/step Wall: 1279.85, 0.0026121/step, 0.00870698 hours remaining, 206.007812 MB of memory in use. ENERGY: 488000 578.6943 1734.6159 1743.8617 94.3617 -212676.8906 18513.6370 102.3986 0.0000 34359.8509 -155549.4706 297.9864 -189909.3215 -155453.5344 297.9808 135.5236 168.8444 560941.3148 -0.7582 -0.7925 LDB: ============= START OF LOAD BALANCING ============== 1285.03 LDB: ============== END OF LOAD BALANCING =============== 1285.03 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1285.04 LDB: ============= START OF LOAD BALANCING ============== 1285.3 LDB: Largest compute 5788 load 0.017103 is 14.2% of average load 0.120260 LDB: Average compute 0.001342 is 1.1% of average load 0.120260 LDB: TIME 1285.3 LOAD: AVG 0.12026 MAX 0.17062 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.465 MB LDB: TIME 1285.3 LOAD: AVG 0.12026 MAX 0.17062 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.465 MB LDB: TIME 1285.3 LOAD: AVG 0.12026 MAX 0.17062 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.465 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1285.3 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1285.31 PRESSURE: 489000 86.5779 24.2205 -26.3948 16.1889 -85.7955 10.7385 108.536 3.56592 114.901 GPRESSURE: 489000 95.0694 47.1772 60.8649 1.44621 -37.7807 4.6014 64.3649 -56.7969 165.242 PRESSAVG: 489000 21.2395 12.3602 -1.41192 0.989248 -18.2143 -29.2179 -14.0411 -4.22074 2.40699 GPRESSAVG: 489000 20.907 12.0491 -0.987012 1.01158 -17.9374 -28.9939 -14.1581 -4.71649 2.22772 TIMING: 489000 CPU: 1282.46, 0.00261498/step Wall: 1282.46, 0.00261498/step, 0.00799021 hours remaining, 204.976562 MB of memory in use. ENERGY: 489000 577.8896 1730.1063 1738.0121 88.7733 -212551.9704 18354.5425 110.8448 0.0000 34447.8795 -155503.9223 298.7499 -189951.8018 -155416.1193 298.7746 38.5613 74.1770 560755.1769 1.8107 1.7324 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES PRESSURE: 490000 -80.0892 -53.9306 111.702 -111.307 42.4888 -71.0384 124.46 -119.559 177.257 GPRESSURE: 490000 -33.9385 -59.7609 193.559 -110.685 80.0774 -165.672 93.8669 -58.0757 190.864 PRESSAVG: 490000 -2.57594 25.3064 10.9887 50.4427 -35.68 16.241 17.3208 34.6925 41.5058 GPRESSAVG: 490000 -2.41805 25.3193 10.865 50.6534 -35.8604 15.9803 17.0902 34.7427 41.5367 TIMING: 490000 CPU: 1285.88, 0.00341313/step Wall: 1285.88, 0.00341313/step, 0.00948091 hours remaining, 205.304688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 608.0114 1731.6885 1767.2010 109.0194 -212665.4091 18417.1061 114.8691 0.0000 34313.3605 -155604.1532 297.5833 -189917.5137 -155513.5995 298.2694 46.5522 79.0008 561940.0244 1.0833 1.0861 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491000 -250.826 -38.8374 28.5104 -171.714 -549.685 67.5426 16.5559 79.6632 -277.527 GPRESSURE: 491000 -183.738 8.87751 61.0251 -196.805 -489.851 -7.21463 27.0732 23.2075 -297.522 PRESSAVG: 491000 52.3472 -35.4375 -13.3299 -55.1204 -63.5821 1.59279 -68.6119 -4.51077 -10.1624 GPRESSAVG: 491000 52.3239 -35.3752 -13.4851 -55.1523 -63.7455 1.77075 -68.7105 -4.46151 -9.9494 TIMING: 491000 CPU: 1288.53, 0.00265036/step Wall: 1288.53, 0.00265036/step, 0.0066259 hours remaining, 205.304688 MB of memory in use. ENERGY: 491000 588.8561 1771.2482 1729.4288 87.2965 -211910.6041 17728.0359 110.4464 0.0000 34478.5510 -155416.7412 299.0159 -189895.2922 -155321.5347 298.1679 -359.3457 -323.7034 564050.2847 -7.1324 -7.1237 PRESSURE: 492000 -49.2399 -49.1876 -115.313 139.428 -325.599 -72.7583 139.697 -54.0612 144.154 GPRESSURE: 492000 7.92954 -54.3591 -148.518 164.469 -276.408 -56.1742 94.0866 -59.6152 135.09 PRESSAVG: 492000 -2.26681 4.65604 19.2903 -5.49341 -0.747041 -20.2363 44.0431 -26.1149 -3.5147 GPRESSAVG: 492000 -2.15309 4.47947 19.6798 -5.52628 -0.506847 -20.4671 44.1441 -25.6816 -3.77396 TIMING: 492000 CPU: 1291.14, 0.00261184/step Wall: 1291.14, 0.00261184/step, 0.00580409 hours remaining, 205.304688 MB of memory in use. ENERGY: 492000 615.5288 1764.2124 1765.6721 97.4619 -212602.1297 18309.6710 121.6614 0.0000 34563.0518 -155364.8703 299.7487 -189927.9221 -155272.1226 298.8157 -76.8951 -44.4630 561741.8447 -2.1762 -2.1446 LDB: ============= START OF LOAD BALANCING ============== 1296.33 LDB: ============== END OF LOAD BALANCING =============== 1296.33 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1296.33 LDB: ============= START OF LOAD BALANCING ============== 1296.59 LDB: Largest compute 5788 load 0.017898 is 14.9% of average load 0.120262 LDB: Average compute 0.001341 is 1.1% of average load 0.120262 LDB: TIME 1296.59 LOAD: AVG 0.120262 MAX 0.171901 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.52 MB LDB: TIME 1296.6 LOAD: AVG 0.120262 MAX 0.171901 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.523 MB LDB: TIME 1296.6 LOAD: AVG 0.120262 MAX 0.171901 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.523 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1296.6 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1296.6 PRESSURE: 493000 25.0337 31.6656 -61.6637 115.843 71.2687 81.4363 -138.285 133.437 -103.968 GPRESSURE: 493000 104.164 56.3684 -54.7968 86.1925 91.077 29.947 -72.6738 119.535 -100.73 PRESSAVG: 493000 -26.6149 -18.264 -29.1573 -19.2237 11.8124 37.3561 -41.3035 21.2659 42.5615 GPRESSAVG: 493000 -26.4637 -17.7999 -29.2116 -19.5764 11.6562 37.5391 -41.3939 21.0135 42.593 TIMING: 493000 CPU: 1293.76, 0.00262017/step Wall: 1293.76, 0.00262017/step, 0.00509477 hours remaining, 205.238281 MB of memory in use. ENERGY: 493000 600.9153 1747.7297 1759.7346 97.8643 -212848.5224 18419.2782 97.7263 0.0000 34281.4156 -155843.8584 297.3062 -190125.2740 -155754.2415 298.4033 -2.5551 31.5035 561023.9965 9.2530 9.2618 PRESSURE: 494000 -193.397 82.2595 75.7908 -11.1256 -64.8223 -35.6174 -57.0222 -36.9145 -196.458 GPRESSURE: 494000 -197.15 91.379 89.8088 -69.356 -22.4052 52.7872 -61.5387 -136.217 -139.441 PRESSAVG: 494000 -25.6012 19.6618 -19.1962 17.0141 33.9491 -20.8079 -43.9554 -10.864 -12.6362 GPRESSAVG: 494000 -25.6716 19.4806 -19.0384 17.0081 34.0156 -20.7393 -44.1011 -11.0675 -12.6518 TIMING: 494000 CPU: 1296.37, 0.00260922/step Wall: 1296.37, 0.00260922/step, 0.0043487 hours remaining, 205.238281 MB of memory in use. ENERGY: 494000 589.2291 1743.6189 1757.2719 100.1266 -212206.1146 17987.8126 114.2307 0.0000 34390.1537 -155523.6710 298.2492 -189913.8248 -155432.0270 298.2590 -151.5589 -119.6654 561523.6939 -1.4294 -1.4359 PRESSURE: 495000 -183.036 81.5268 -72.7848 112.412 -0.306376 21.7194 16.3171 14.8158 49.7662 GPRESSURE: 495000 -162.743 131.253 3.67853 123.277 19.4647 27.908 5.76916 -26.1838 104.484 PRESSAVG: 495000 9.68286 -30.9178 24.1953 -38.9509 0.56146 25.3893 20.6754 12.501 -24.4722 GPRESSAVG: 495000 9.68854 -30.7963 24.1199 -38.9343 0.399105 25.4757 20.9196 12.6658 -24.3222 TIMING: 495000 CPU: 1298.98, 0.00260724/step Wall: 1298.98, 0.00260724/step, 0.00362117 hours remaining, 205.238281 MB of memory in use. ENERGY: 495000 587.5248 1761.8648 1780.5384 109.5285 -212722.5218 18387.5501 100.6395 0.0000 34455.9857 -155538.8900 298.8202 -189994.8757 -155447.2130 298.5525 -44.5252 -12.9315 561974.2910 -4.7426 -4.7448 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 495000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 495000 WRITING COORDINATES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 495000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 496000 -31.218 51.9066 7.44858 -21.4633 -4.3678 -85.2047 -3.88029 -85.5103 -119.503 GPRESSURE: 496000 -5.48162 20.5697 2.26152 -30.9747 61.958 2.21936 12.5948 -118.382 -118.298 PRESSAVG: 496000 -17.0767 37.0899 -7.54809 58.0203 -8.87354 1.61283 9.78323 -15.9317 18.2335 GPRESSAVG: 496000 -17.3424 36.6928 -7.75268 58.0885 -8.494 1.60117 10.1351 -16.0712 18.2012 TIMING: 496000 CPU: 1301.6, 0.00262554/step Wall: 1301.6, 0.00262554/step, 0.00291726 hours remaining, 205.363281 MB of memory in use. ENERGY: 496000 603.7240 1663.6688 1796.3761 98.2180 -212585.1711 18348.2459 99.3921 0.0000 34361.3631 -155614.1831 297.9996 -189975.5462 -155529.6842 297.9380 -51.6963 -20.6073 562500.1277 -2.5722 -2.5451 LDB: ============= START OF LOAD BALANCING ============== 1306.79 LDB: ============== END OF LOAD BALANCING =============== 1306.79 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1306.79 LDB: ============= START OF LOAD BALANCING ============== 1307.05 LDB: Largest compute 5788 load 0.017537 is 14.6% of average load 0.120318 LDB: Average compute 0.001342 is 1.1% of average load 0.120318 LDB: TIME 1307.05 LOAD: AVG 0.120318 MAX 0.173464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.93 MB LDB: TIME 1307.05 LOAD: AVG 0.120318 MAX 0.173464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.934 MB LDB: TIME 1307.05 LOAD: AVG 0.120318 MAX 0.173464 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.934 MB LDB: ============== END OF LOAD BALANCING =============== 1307.05 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1307.06 PRESSURE: 497000 -34.4693 -18.9272 35.1297 67.448 -52.0789 191.135 57.1749 159.189 -191.683 GPRESSURE: 497000 14.1917 -39.2248 71.3692 105.753 -67.4644 159.518 25.3904 159.56 -128.348 PRESSAVG: 497000 -5.21191 -17.0764 13.9861 -45.7193 -29.2958 27.1465 -30.3533 41.3261 38.9636 GPRESSAVG: 497000 -5.004 -16.6034 13.6581 -45.9783 -29.7499 26.7091 -30.3158 41.5526 39.1115 TIMING: 497000 CPU: 1304.22, 0.0026171/step Wall: 1304.22, 0.0026171/step, 0.00218092 hours remaining, 205.382812 MB of memory in use. ENERGY: 497000 633.8560 1746.9078 1757.2844 91.9938 -211788.9044 17976.4382 110.4463 0.0000 34262.2054 -155209.7726 297.1396 -189471.9780 -155116.9097 298.3980 -92.7438 -60.5403 561764.3001 1.4853 1.4525 PRESSURE: 498000 -291.056 109.564 83.2954 -17.2031 -109.589 -257.156 187.639 -246.235 -13.8158 GPRESSURE: 498000 -253.261 87.37 24.4627 28.1907 -56.3864 -188.086 183.373 -301.557 -9.35207 PRESSAVG: 498000 -13.0253 -12.0835 7.40484 -32.2205 1.48195 -16.651 13.2331 -32.4192 4.89597 GPRESSAVG: 498000 -13.2059 -12.2758 7.66335 -32.1856 1.56093 -16.036 12.8195 -32.4413 4.79817 TIMING: 498000 CPU: 1306.82, 0.00260222/step Wall: 1306.82, 0.00260222/step, 0.00144568 hours remaining, 205.382812 MB of memory in use. ENERGY: 498000 600.6097 1740.8953 1767.7465 104.2831 -212239.7154 18128.8967 109.7260 0.0000 34451.0378 -155336.5202 298.7773 -189787.5580 -155240.8052 299.0593 -138.1535 -106.3330 562287.0715 -2.2158 -2.2823 PRESSURE: 499000 -126.623 -85.5354 125.232 -154.952 103.038 -44.1153 126.827 -81.7439 86.8174 GPRESSURE: 499000 -87.9017 -129.611 121.07 -167.165 131.256 -41.9428 97.2554 -70.0146 113.062 PRESSAVG: 499000 -1.23298 -0.153342 4.02438 -34.9031 20.2064 22.205 23.5602 0.45005 -20.0252 GPRESSAVG: 499000 -1.42665 -0.514887 4.21409 -34.349 20.1873 22.6436 23.4804 0.52517 -19.8633 TIMING: 499000 CPU: 1309.42, 0.00259877/step Wall: 1309.42, 0.00259877/step, 0.000721881 hours remaining, 205.382812 MB of memory in use. ENERGY: 499000 587.7865 1693.1610 1780.2918 107.4619 -212545.1939 18473.4154 114.2250 0.0000 34558.7813 -155230.0709 299.7117 -189788.8522 -155133.7508 299.0866 21.0773 52.1389 561785.7423 -0.3506 -0.3675 PRESSURE: 500000 34.0414 -123.488 222.085 -108.38 -295.207 -3.08866 246.253 -56.2252 -42.0103 GPRESSURE: 500000 77.1686 -187.825 141.023 -111.685 -208.023 -10.6935 247.762 -30.4682 -78.5511 PRESSAVG: 500000 16.4675 8.6282 5.13775 8.95354 14.9745 -3.92018 19.765 -0.688376 -37.7761 GPRESSAVG: 500000 16.6887 8.79792 4.92722 8.51693 15.1169 -4.58721 19.5853 -0.421719 -38.1751 TIMING: 500000 CPU: 1312.03, 0.00260878/step Wall: 1312.03, 0.00260878/step, 0 hours remaining, 205.382812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 578.7658 1727.4084 1783.6833 104.7842 -212059.1126 17923.9238 113.3049 0.0000 34460.6979 -155366.5444 298.8610 -189827.2423 -155271.1026 299.4332 -101.0587 -69.8017 561472.3175 -2.1114 -2.1231 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 500000 WRITING COORDINATES TO DCD FILE Equilibration.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 WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500000 CLOSING EXTENDED SYSTEM TRAJECTORY FILE WRITING COORDINATES TO OUTPUT FILE AT STEP 500000 CLOSING COORDINATE DCD FILE Equilibration.dcd WRITING VELOCITIES TO OUTPUT FILE AT STEP 500000 ==================================================== WallClock: 1316.931274 CPUTime: 1316.931274 Memory: 205.484375 MB [Partition 0][Node 0] End of program Application 48689153 resources: utime ~206689s, stime ~3362s, Rss ~214372, inblocks ~409376, outblocks ~1341358