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 1 physical rank 1 will use CUDA device of pe 4 Pe 6 physical rank 6 will use CUDA device of pe 4 Pe 2 physical rank 2 will use CUDA device of pe 4 Pe 3 physical rank 3 will use CUDA device of pe 4 Pe 0 physical rank 0 will use CUDA device of pe 4 Pe 5 physical rank 5 will use CUDA device of pe 4 Pe 4 physical rank 4 binding to CUDA device 0 on physical node 0: 'Tesla K20X' Mem: 5759MB Rev: 3.5 Info: NAMD 2.11 for CRAY-XE-ugni-smp-BlueWaters-CUDA Info: Info: Please visit http://www.ks.uiuc.edu/Research/namd/ Info: for updates, documentation, and support information. Info: Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005) Info: in all publications reporting results obtained with NAMD. Info: Info: Based on Charm++/Converse 60701 for gemini_gni-crayxe-persistent-smp Info: Built Fri Sep 30 14:05:31 CDT 2016 by jphillip on h2ologin1 Info: Running on 140 processors, 20 nodes, 20 physical nodes. Info: CPU topology information available. Info: Charm++/Converse parallel runtime startup completed at 0.0292036 s Pe 8 physical rank 1 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 12 physical rank 5 will use CUDA device of pe 7 Pe 10 physical rank 3 will use CUDA device of pe 7 Pe 7 physical rank 0 binding to CUDA device 0 on physical node 1: 'Tesla K20X' Mem: 5759MB Rev: 3.5 CkLoopLib is used in SMP with a simple dynamic scheduling (converse-level notification) but not using node-level queue Info: 38.2773 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_with_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 96.1936 0 0 Info: PERIODIC CELL BASIS 2 0 78.5074 0 Info: PERIODIC CELL BASIS 3 0 0 74.2775 Info: PERIODIC CELL CENTER -1.95766 -0.551184 0.692551 Info: WRAPPING WATERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: WRAPPING ALL CLUSTERS AROUND PERIODIC BOUNDARIES ON OUTPUT. Info: LOAD BALANCER Centralized Info: LOAD BALANCING STRATEGY New Load Balancers -- DEFAULT Info: LDB PERIOD 4000 steps Info: FIRST LDB TIMESTEP 100 Info: LAST LDB TIMESTEP -1 Info: LDB BACKGROUND SCALING 1 Info: HOM BACKGROUND SCALING 1 Info: PME BACKGROUND SCALING 1 Info: REMOVING LOAD FROM NODE 0 Info: REMOVING PATCHES FROM PROCESSOR 0 Info: MIN ATOMS PER PATCH 40 Info: VELOCITY FILE 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 2.67615e-05 2.67615e-05 2.67615e-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 1475340345 Info: USE HYDROGEN BONDS? NO Info: COORDINATE PDB HIVprotease_with_substrate_QwikMD.pdb Info: STRUCTURE FILE HIVprotease_with_substrate_QwikMD.psf Info: PARAMETER file: CHARMM format! Info: PARAMETERS toppar_all36_prot_heme_qwikmd.str Info: PARAMETERS Retinal_schiff_based_qwikmd.str Info: PARAMETERS toppar_water_ions_namd.str Info: PARAMETERS toppar_all36_carb_glycopeptide.str Info: PARAMETERS par_all36_lipid.prm Info: PARAMETERS par_all36_na.prm Info: PARAMETERS par_all36_prot.prm Info: PARAMETERS par_all36_carb.prm Info: PARAMETERS par_all36_cgenff.prm Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS Info: BINARY COORDINATES 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: 1.42748 Info: Reading pdb file HIVprotease_with_substrate_QwikMD.pdb Info: TIME FOR READING PDB FILE: 0.224068 Info: Info: **************************** Info: STRUCTURE SUMMARY: Info: 57267 ATOMS Info: 39241 BONDS Info: 24072 ANGLES Info: 8937 DIHEDRALS Info: 561 IMPROPERS Info: 202 CROSSTERMS Info: 0 EXCLUSIONS Info: 835 CONSTRAINTS Info: 55544 RIGID BONDS Info: 116257 DEGREES OF FREEDOM Info: 19667 HYDROGEN GROUPS Info: 4 ATOMS IN LARGEST HYDROGEN GROUP Info: 19667 MIGRATION GROUPS Info: 4 ATOMS IN LARGEST MIGRATION GROUP Info: TOTAL MASS = 349457 amu Info: TOTAL CHARGE = 2.40654e-06 e Info: MASS DENSITY = 1.03452 g/cm^3 Info: ATOM DENSITY = 0.102092 atoms/A^3 Info: ***************************** Info: Reading from binary file Annealing.restart.coor Info: Info: Entering startup at 19.5731 s, 151.258 MB of memory in use Info: Startup phase 0 took 0.000365055 s, 151.273 MB of memory in use Info: ADDED 72107 IMPLICIT EXCLUSIONS Info: Startup phase 1 took 0.0944496 s, 162.102 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 0.00990844 s, 162.617 MB of memory in use Info: Startup phase 3 took 0.000224653 s, 162.645 MB of memory in use Info: Startup phase 4 took 0.00157723 s, 164.816 MB of memory in use Info: Startup phase 5 took 0.00019908 s, 165.008 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 0.0100744 0.0105986 -0.00394153 Info: LARGEST PATCH (104) HAS 356 ATOMS Info: TORUS A SIZE 24 USING 19 Info: TORUS B SIZE 24 USING 0 1 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 0.435852 s, 176.062 MB of memory in use Info: PME using 54 and 40 processors for FFT and reciprocal sum. Info: PME GRID LOCATIONS: 3 5 8 10 12 17 19 22 24 26 ... Info: PME TRANS LOCATIONS: 1 6 9 13 15 20 23 27 29 34 ... Info: PME USING 20 GRID NODES AND 20 TRANS NODES Info: Startup phase 7 took 0.684817 s, 176.82 MB of memory in use Info: Startup phase 8 took 0.00278867 s, 175.871 MB of memory in use LDB: Central LB being created... Info: Startup phase 9 took 0.0103337 s, 175.871 MB of memory in use Info: CREATING 6430 COMPUTE OBJECTS CUDA device 0 stream priority range 0 -1 Info: Found 258 unique exclusion lists needing 756 bytes Pe 3 hosts 0 local and 6 remote patches for pe 4 Pe 5 hosts 0 local and 4 remote patches for pe 4 Pe 0 hosts 0 local and 4 remote patches for pe 4 Pe 4 hosts 0 local and 9 remote patches for pe 4 Pe 6 hosts 0 local and 8 remote patches for pe 4 Pe 1 hosts 0 local and 6 remote patches for pe 4 Pe 2 hosts 0 local and 5 remote patches for pe 4 Pe 7 hosts 0 local and 5 remote patches for pe 7 Pe 13 hosts 0 local and 5 remote patches for pe 7 Pe 9 hosts 0 local and 5 remote patches for pe 7 Pe 12 hosts 0 local and 8 remote patches for pe 7 Pe 8 hosts 0 local and 10 remote patches for pe 7 Pe 11 hosts 0 local and 5 remote patches for pe 7 Pe 10 hosts 0 local and 4 remote patches for pe 7 Info: Startup phase 10 took 0.0282823 s, 179.809 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 0.000408134 s, 179.879 MB of memory in use Info: Startup phase 12 took 9.2019e-05 s, 179.879 MB of memory in use Info: Finished startup at 20.8424 s, 179.883 MB of memory in use TCL: Running for 500000 steps Pe 4 has 0 local and 42 remote patches and 0 local and 161 remote computes. Pe 7 has 0 local and 42 remote patches and 0 local and 207 remote computes. PRESSURE: 0 -228.416 201.524 -48.9944 251.433 -288.267 61.845 -34.0297 80.4734 171.809 GPRESSURE: 0 -233.604 274.776 -58.2889 194.047 -266.709 31.0403 -46.2455 76.2901 250.981 ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 0 608.5415 1877.6097 1889.8772 113.1392 -213901.3889 18144.0542 113.4255 0.0000 34219.4150 -156935.3264 296.2401 -191154.7415 -156840.5961 296.2401 -114.9579 -83.1108 560936.5265 -114.9579 -83.1108 OPENING EXTENDED SYSTEM TRAJECTORY FILE LDB: ============= START OF LOAD BALANCING ============== 20.9178 LDB: ============== END OF LOAD BALANCING =============== 20.918 LDB: =============== DONE WITH MIGRATION ================ 20.9194 Info: useSync: 0 useProxySync: 0 LDB: ============= START OF LOAD BALANCING ============== 21.157 LDB: Largest compute 5788 load 0.015583 is 16.7% of average load 0.093196 LDB: Average compute 0.001096 is 1.2% of average load 0.093196 LDB: Partitioning computes with target load 0.009320 LDB: Increased migratable compute count from 1056 to 1056 LDB: Largest unpartitionable compute is 0.015583 LDB: ============== END OF LOAD BALANCING =============== 21.1619 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.1663 Info: Initial time: 140 CPUs 0.00300825 s/step 0.0174089 days/ns 194.504 MB memory LDB: ============= START OF LOAD BALANCING ============== 21.2186 LDB: ============== END OF LOAD BALANCING =============== 21.2188 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.2202 LDB: ============= START OF LOAD BALANCING ============== 21.4271 LDB: Largest compute 5788 load 0.014482 is 15.5% of average load 0.093589 LDB: Average compute 0.001079 is 1.2% of average load 0.093589 LDB: TIME 21.4305 LOAD: AVG 0.0935887 MAX 0.171943 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 193.996 MB LDB: TIME 21.4319 LOAD: AVG 0.0935887 MAX 0.133987 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 TorusLB MEM: 194.082 MB LDB: ============== END OF LOAD BALANCING =============== 21.435 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.4395 Info: Initial time: 140 CPUs 0.00258443 s/step 0.0149562 days/ns 195.168 MB memory LDB: ============= START OF LOAD BALANCING ============== 21.6953 LDB: Largest compute 5788 load 0.018463 is 15.6% of average load 0.118424 LDB: Average compute 0.001358 is 1.1% of average load 0.118424 LDB: TIME 21.6987 LOAD: AVG 0.118424 MAX 0.166178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 195.168 MB LDB: TIME 21.699 LOAD: AVG 0.118424 MAX 0.166178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 195.168 MB LDB: TIME 21.6991 LOAD: AVG 0.118424 MAX 0.166178 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 195.168 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 21.7008 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.7051 Info: Initial time: 140 CPUs 0.00255821 s/step 0.0148045 days/ns 194.598 MB memory LDB: ============= START OF LOAD BALANCING ============== 21.9612 LDB: Largest compute 5788 load 0.018389 is 15.5% of average load 0.118417 LDB: Average compute 0.001350 is 1.1% of average load 0.118417 LDB: TIME 21.9647 LOAD: AVG 0.118417 MAX 0.167768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 194.598 MB LDB: TIME 21.965 LOAD: AVG 0.118417 MAX 0.167768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 194.68 MB LDB: TIME 21.9651 LOAD: AVG 0.118417 MAX 0.167768 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 194.68 MB LDB: ============== END OF LOAD BALANCING =============== 21.9669 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 21.971 Info: Benchmark time: 140 CPUs 0.00255784 s/step 0.0148023 days/ns 195.449 MB memory Info: Benchmark time: 140 CPUs 0.0025548 s/step 0.0147847 days/ns 195.449 MB memory Info: Benchmark time: 140 CPUs 0.00255689 s/step 0.0147968 days/ns 195.449 MB memory Info: Benchmark time: 140 CPUs 0.0025485 s/step 0.0147483 days/ns 195.449 MB memory Info: Benchmark time: 140 CPUs 0.00255556 s/step 0.0147891 days/ns 195.449 MB memory Info: Benchmark time: 140 CPUs 0.00256576 s/step 0.0148481 days/ns 195.449 MB memory PRESSURE: 1000 185.171 -157.547 50.9295 -192.233 42.1505 143.996 22.6514 157.886 -5.76292 GPRESSURE: 1000 209.358 -179.61 119.045 -218.531 102.902 199.657 -42.8073 190.802 10.0604 PRESSAVG: 1000 -36.1383 -27.444 5.42408 -48.3538 -18.9022 -7.26858 22.7043 16.9846 45.9246 GPRESSAVG: 1000 -36.1684 -27.6969 5.65288 -48.2064 -18.7614 -7.41032 22.3578 17.2189 45.9011 TIMING: 1000 CPU: 2.69938, 0.00265264/step Wall: 2.69938, 0.00265264/step, 0.367686 hours remaining, 195.449219 MB of memory in use. ENERGY: 1000 580.4946 1841.2552 1902.4141 112.7941 -213796.9110 18496.4136 115.4157 0.0000 34429.4760 -156318.6476 298.0586 -190748.1236 -156230.4051 296.8003 73.8529 107.4403 561066.4493 -3.0386 -3.0096 PRESSURE: 2000 -122.662 -88.0202 227.046 -171.181 144.648 -143.273 315.996 -205.564 -24.6156 GPRESSURE: 2000 -103.582 -114.286 206.148 -123.683 150.311 -207.948 303.561 -181.25 54.5634 PRESSAVG: 2000 20.4251 -4.03539 14.7679 -19.5335 2.38396 -3.51057 4.22621 12.7791 -18.99 GPRESSAVG: 2000 20.1335 -4.03787 14.9825 -19.5721 2.25876 -2.89167 3.96308 12.264 -18.7496 TIMING: 2000 CPU: 5.28014, 0.00258075/step Wall: 5.28013, 0.00258075/step, 0.357004 hours remaining, 195.449219 MB of memory in use. ENERGY: 2000 628.9607 1871.1357 1891.2160 112.8670 -213331.0457 18158.7182 128.8782 0.0000 34270.2335 -156269.0363 296.6800 -190539.2698 -156172.6585 297.8460 -0.8764 33.7642 560606.4214 1.2730 1.2142 PRESSURE: 3000 -52.9619 62.5574 11.0423 93.7008 189.311 -125.642 44.1978 -60.0253 -18.904 GPRESSURE: 3000 21.9048 140.952 45.6353 53.762 203.66 -137.835 5.90071 -152.507 2.54419 PRESSAVG: 3000 -44.2921 -15.7997 29.4749 -29.4415 54.1494 -12.3632 7.76412 -2.74961 -1.63731 GPRESSAVG: 3000 -44.1131 -15.9729 29.0847 -29.186 54.1185 -12.8707 8.21961 -2.17595 -1.71288 TIMING: 3000 CPU: 7.85216, 0.00257203/step Wall: 7.85216, 0.00257203/step, 0.355082 hours remaining, 195.449219 MB of memory in use. ENERGY: 3000 634.2197 1811.4850 1923.8764 95.9022 -213678.4510 18405.7326 113.8774 0.0000 34647.3708 -156045.9868 299.9450 -190693.3575 -155946.9638 298.5564 39.1485 76.0364 560847.3761 2.7400 2.7641 PRESSURE: 4000 -174.861 175.624 -63.5323 239.012 -127.653 150.145 -87.6069 110.091 -70.3209 GPRESSURE: 4000 -195.574 105.89 -24.1885 240.087 -75.5075 109.357 -174.949 114.913 -8.23578 PRESSAVG: 4000 -11.3994 -23.9392 18.6247 -9.80235 -21.4601 4.3346 5.77517 4.40202 38.3603 GPRESSAVG: 4000 -11.3245 -23.8051 18.7338 -9.82921 -21.5492 4.45101 5.81879 4.00403 38.2475 TIMING: 4000 CPU: 10.4333, 0.00258117/step Wall: 10.4333, 0.00258117/step, 0.355628 hours remaining, 195.449219 MB of memory in use. ENERGY: 4000 647.0907 1858.7908 1910.2025 110.6249 -213620.2589 18326.8041 116.7922 0.0000 34396.4616 -156253.4922 297.7728 -190649.9538 -156160.4469 298.2157 -124.2781 -93.1057 562098.7068 1.8336 1.7913 LDB: ============= START OF LOAD BALANCING ============== 32.0169 LDB: ============== END OF LOAD BALANCING =============== 32.017 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32.0186 LDB: ============= START OF LOAD BALANCING ============== 32.2777 LDB: Largest compute 5788 load 0.018799 is 15.8% of average load 0.118981 LDB: Average compute 0.001349 is 1.1% of average load 0.118981 LDB: TIME 32.2813 LOAD: AVG 0.118981 MAX 0.170009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 196.809 MB LDB: TIME 32.2816 LOAD: AVG 0.118981 MAX 0.170009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 196.887 MB LDB: TIME 32.2817 LOAD: AVG 0.118981 MAX 0.170009 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 196.887 MB LDB: ============== END OF LOAD BALANCING =============== 32.2838 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 32.288 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, 198.160 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 5000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=5000) takes 0.008 seconds, 198.527 MB of memory in use PRESSURE: 5000 -7.38972 -67.1249 -129.833 -0.166082 -74.7838 -75.6666 -24.7789 -99.333 75.2839 GPRESSURE: 5000 40.2506 -26.695 -175.59 32.5211 -85.7377 -29.8133 -7.38607 -89.8491 152.674 PRESSAVG: 5000 22.9732 31.6933 -6.22698 36.0426 -11.2264 5.29437 11.1054 -12.9024 -14.1234 GPRESSAVG: 5000 23.141 31.5483 -6.17444 36.1784 -11.0868 5.12869 11.0805 -12.7311 -14.3498 TIMING: 5000 CPU: 13.0593, 0.002626/step Wall: 13.0593, 0.002626/step, 0.361075 hours remaining, 198.531250 MB of memory in use. ENERGY: 5000 614.5987 1895.3003 1904.4984 101.9402 -213016.8489 18303.1142 119.5545 0.0000 34460.2083 -155617.6343 298.3247 -190077.8426 -155526.4777 298.1809 -2.2966 35.7290 563205.4896 -0.7922 -0.7652 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 5000 PRESSURE: 6000 -225.628 -207.579 -119.044 -161.893 -342.325 98.3288 -98.7723 46.4033 -8.6643 GPRESSURE: 6000 -203.69 -153.605 -54.335 -168.211 -262.826 8.7248 -139.582 76.0733 -13.3547 PRESSAVG: 6000 -13.0788 31.1258 5.0615 18.7907 4.34654 -11.6194 16.7917 8.25121 11.2169 GPRESSAVG: 6000 -13.0482 31.0581 4.78684 18.9275 4.36444 -11.4006 16.9019 8.2242 11.2275 TIMING: 6000 CPU: 15.6572, 0.0025979/step Wall: 15.6572, 0.0025979/step, 0.356489 hours remaining, 198.589844 MB of memory in use. ENERGY: 6000 628.8235 1794.1453 1860.2126 101.8091 -212982.4602 18171.6129 118.8327 0.0000 34551.2651 -155755.7590 299.1130 -190307.0241 -155662.0513 299.1671 -192.2057 -159.9568 562208.2147 0.8282 0.8479 PRESSURE: 7000 -138.952 -170.525 -16.6712 -285.384 -205.796 140.046 -167.933 110.698 -106.035 GPRESSURE: 7000 -124.94 -187.622 -31.5275 -227.132 -138.455 19.3189 -235.742 178.827 -84.7521 PRESSAVG: 7000 -2.13007 -23.0379 -44.7616 -25.8723 -0.0758042 37.6191 -56.6168 38.9416 0.639178 GPRESSAVG: 7000 -2.53324 -22.9931 -44.7973 -25.7868 -0.077588 37.8423 -57.0057 38.4898 0.850791 TIMING: 7000 CPU: 18.2397, 0.00258246/step Wall: 18.2397, 0.00258246/step, 0.353654 hours remaining, 198.781250 MB of memory in use. ENERGY: 7000 618.0893 1816.4613 1903.8536 112.4325 -212433.1220 17914.9850 123.4359 0.0000 34461.1467 -155482.7178 298.3328 -189943.8645 -155396.0631 298.8529 -150.2607 -116.0491 562367.4507 -0.5222 -0.5867 PRESSURE: 8000 -224.094 -54.1326 17.8497 -53.6418 -16.7012 138.728 8.64129 90.0118 -43.151 GPRESSURE: 8000 -154.054 6.61445 35.8759 -86.0025 -18.2911 174.012 10.5242 47.7501 -16.4687 PRESSAVG: 8000 16.3084 -24.8423 36.0613 10.9743 -31.3639 21.8027 12.2966 -18.472 27.0069 GPRESSAVG: 8000 16.4358 -24.5939 36.1283 10.7266 -31.2107 21.9972 12.4715 -18.4467 26.539 TIMING: 8000 CPU: 20.8196, 0.00257988/step Wall: 20.8196, 0.00257988/step, 0.352584 hours remaining, 198.785156 MB of memory in use. ENERGY: 8000 625.3128 1892.0910 1890.6473 91.8565 -213253.3811 18194.9152 118.3107 0.0000 34699.6155 -155740.6321 300.3972 -190440.2476 -155648.4681 299.4322 -94.6488 -62.9380 561808.1536 3.9838 3.9214 LDB: ============= START OF LOAD BALANCING ============== 42.4046 LDB: ============== END OF LOAD BALANCING =============== 42.4048 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42.4065 LDB: ============= START OF LOAD BALANCING ============== 42.6643 LDB: Largest compute 5788 load 0.018656 is 15.7% of average load 0.119142 LDB: Average compute 0.001352 is 1.1% of average load 0.119142 LDB: TIME 42.6679 LOAD: AVG 0.119142 MAX 0.169063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 199.094 MB LDB: TIME 42.6682 LOAD: AVG 0.119142 MAX 0.169063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.301 MB LDB: TIME 42.6683 LOAD: AVG 0.119142 MAX 0.169063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.301 MB LDB: ============== END OF LOAD BALANCING =============== 42.6704 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 42.6747 PRESSURE: 9000 -25.7328 317.896 -4.03046 253.044 -193.699 192.171 -47.7769 277.501 -60.5456 GPRESSURE: 9000 -35.0615 271.592 -31.0697 254.629 -125.291 219.745 -26.3206 234.729 -33.9372 PRESSAVG: 9000 26.7094 12.6197 6.80351 -32.1118 -19.1158 -5.0728 -30.7782 -15.4631 -1.26787 GPRESSAVG: 9000 26.9768 11.9691 6.02437 -31.8383 -19.2998 -5.27401 -30.5527 -15.4726 -1.16152 TIMING: 9000 CPU: 23.4131, 0.00259352/step Wall: 23.4131, 0.00259352/step, 0.353727 hours remaining, 197.417969 MB of memory in use. ENERGY: 9000 646.4871 1812.8173 1900.4640 117.0930 -213581.1269 18443.6887 121.5403 0.0000 34471.9559 -156067.0806 298.4264 -190539.0364 -155967.7783 298.5881 -93.3259 -64.7633 563834.1906 2.1086 2.1718 PRESSURE: 10000 -35.2172 -99.7886 49.6646 -104.656 -64.842 -49.3443 88.5136 -4.34993 9.19655 GPRESSURE: 10000 -18.1766 -124.659 83.2292 -131.88 -75.826 -128.392 114.614 -90.6867 102.372 PRESSAVG: 10000 22.1146 20.3675 16.122 46.2678 2.68459 -51.5373 5.21857 -21.7014 -23.3993 GPRESSAVG: 10000 22.1794 20.6924 16.5432 45.5975 2.5816 -51.8581 5.12756 -21.474 -23.1801 TIMING: 10000 CPU: 26.0045, 0.00259137/step Wall: 26.0045, 0.00259137/step, 0.352715 hours remaining, 197.570312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 10000 670.1879 1836.3282 1897.1083 120.6163 -213117.6315 18083.0983 126.8148 0.0000 34369.0864 -156014.3913 297.5358 -190383.4777 -155922.1492 297.8329 -30.2876 2.7898 561451.3478 0.4666 0.5270 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 0.042 seconds, 197.570 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 10000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=10000) takes 0.005 seconds, 197.570 MB of memory in use PRESSURE: 11000 -188.46 -176.808 -263.921 -231.627 -57.1122 29.9349 -269.303 15.9644 -423.929 GPRESSURE: 11000 -108.128 -164.429 -322.466 -260.343 -114.108 7.11064 -212.401 31.214 -362.271 PRESSAVG: 11000 4.178 -2.80911 11.678 -56.7688 4.54429 -5.25695 20.2886 -3.62085 -11.206 GPRESSAVG: 11000 4.12384 -2.79413 11.2303 -56.3025 4.89579 -5.151 20.224 -3.69821 -11.2635 TIMING: 11000 CPU: 28.6422, 0.00263773/step Wall: 28.6422, 0.00263773/step, 0.358291 hours remaining, 197.773438 MB of memory in use. ENERGY: 11000 664.3950 1822.4746 1892.8291 105.7406 -212526.8302 17793.7108 111.7364 0.0000 34401.6002 -155734.3433 297.8173 -190135.9435 -155640.3862 298.9099 -223.1671 -194.8357 562307.2997 -0.8279 -0.7480 PRESSURE: 12000 -418.473 40.1196 100.701 112.267 -80.836 47.2612 119.043 62.8059 -341.422 GPRESSURE: 12000 -364.161 36.5804 214.087 56.3569 -64.9853 108.321 9.80624 -0.33428 -306.678 PRESSAVG: 12000 7.49788 33.8153 -20.6681 9.71266 1.9457 -6.03561 -18.5649 -19.8298 -19.3711 GPRESSAVG: 12000 7.45678 33.6284 -20.8126 9.60345 1.8852 -6.0654 -18.4266 -19.9599 -19.3456 TIMING: 12000 CPU: 31.2184, 0.00257618/step Wall: 31.2184, 0.00257618/step, 0.349216 hours remaining, 197.773438 MB of memory in use. ENERGY: 12000 618.9552 1851.4764 1886.0184 115.4662 -212534.7177 17869.4334 127.5447 0.0000 34429.5219 -155636.3015 298.0590 -190065.8234 -155546.1688 299.2748 -280.2436 -245.2746 563081.8791 -3.3092 -3.3346 LDB: ============= START OF LOAD BALANCING ============== 52.8008 LDB: ============== END OF LOAD BALANCING =============== 52.801 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 52.8024 LDB: ============= START OF LOAD BALANCING ============== 53.0605 LDB: Largest compute 5788 load 0.018130 is 15.2% of average load 0.119222 LDB: Average compute 0.001358 is 1.1% of average load 0.119222 LDB: TIME 53.0641 LOAD: AVG 0.119222 MAX 0.171572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 198.73 MB LDB: TIME 53.0645 LOAD: AVG 0.119222 MAX 0.171572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 198.934 MB LDB: TIME 53.0646 LOAD: AVG 0.119222 MAX 0.171572 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 198.934 MB LDB: ============== END OF LOAD BALANCING =============== 53.0663 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 53.0707 PRESSURE: 13000 -178.191 -48.799 -11.8852 -192.045 -201.076 -86.4051 -14.6869 -110.9 -77.6053 GPRESSURE: 13000 -180.944 29.4388 -45.6305 -236.863 -108.001 -8.00079 -1.96344 -146.599 -75.2862 PRESSAVG: 13000 -25.3498 -15.956 -4.76221 -25.7696 9.75642 -13.3028 28.1646 6.10541 14.2994 GPRESSAVG: 13000 -25.3499 -15.5283 -4.36265 -25.9115 10.0493 -13.2283 27.8759 6.06423 14.233 TIMING: 13000 CPU: 33.8102, 0.00259182/step Wall: 33.8102, 0.00259182/step, 0.350616 hours remaining, 197.964844 MB of memory in use. ENERGY: 13000 633.3183 1872.4073 1898.8388 101.3531 -212639.9831 17921.6277 127.5917 0.0000 34568.8044 -155516.0417 299.2648 -190084.8461 -155420.6571 299.3024 -152.2908 -121.4104 562210.6023 -0.4313 -0.3558 PRESSURE: 14000 -236.894 -4.48021 -105.532 -48.6424 -31.4089 -111.967 -13.1131 -121.028 52.4057 GPRESSURE: 14000 -180.959 93.0694 -147.29 -125.447 5.61568 -91.745 77.897 -140.99 58.6751 PRESSAVG: 14000 -16.1432 -4.55024 -11.8384 -0.760047 38.1468 10.2581 -31.9163 1.91784 -14.5518 GPRESSAVG: 14000 -15.9673 -4.66895 -12.1144 -0.693022 37.5866 10.6879 -31.7093 1.95703 -14.4373 TIMING: 14000 CPU: 36.4251, 0.00261492/step Wall: 36.4251, 0.00261492/step, 0.353014 hours remaining, 198.035156 MB of memory in use. ENERGY: 14000 649.2354 1850.4689 1860.0099 107.5705 -212390.7458 18049.0337 123.4323 0.0000 34517.2984 -155233.6966 298.8189 -189750.9950 -155136.3698 299.5836 -71.9656 -38.8894 563795.2379 2.4839 2.3940 PRESSURE: 15000 288.256 -32.987 -26.7064 -60.5874 -150.296 22.6535 -44.6394 1.41027 -270.766 GPRESSURE: 15000 262.618 -31.1795 45.5243 -40.2074 -80.7987 -15.7676 -112.616 25.4597 -205.65 PRESSAVG: 15000 -11.0788 2.16291 -32.5505 -15.6512 10.0343 2.48245 -11.0769 15.8771 -2.34421 GPRESSAVG: 15000 -10.856 2.0692 -32.4659 -15.5482 10.1102 2.21287 -11.411 16.1069 -2.58974 TIMING: 15000 CPU: 39.0154, 0.00259025/step Wall: 39.0154, 0.00259025/step, 0.348965 hours remaining, 198.035156 MB of memory in use. ENERGY: 15000 633.7552 1851.4109 1880.8112 101.5080 -212617.6428 18091.9919 112.0413 0.0000 34568.2712 -155377.8531 299.2602 -189946.1243 -155286.8188 299.5437 -44.2688 -7.9438 563590.3171 -1.1296 -1.1118 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, 198.035 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, 198.035 MB of memory in use PRESSURE: 16000 252.555 54.397 -84.7333 82.6149 131.682 33.3966 -26.5343 74.604 427.327 GPRESSURE: 16000 292.029 65.4541 -100.837 73.876 178.453 107.029 -3.92136 165.494 441.735 PRESSAVG: 16000 45.7082 35.6281 26.516 0.330543 -15.5894 6.58038 18.9766 16.8966 -16.9803 GPRESSAVG: 16000 45.6235 35.7299 26.4566 0.0887257 -15.3855 6.50631 18.9951 16.8759 -17.0658 TIMING: 16000 CPU: 41.6248, 0.00260938/step Wall: 41.6248, 0.00260938/step, 0.350817 hours remaining, 198.035156 MB of memory in use. ENERGY: 16000 611.9083 1841.0322 1885.6190 109.4422 -212862.7507 18224.9086 111.6556 0.0000 34723.9901 -155354.1946 300.6083 -190078.1847 -155264.8890 300.0742 270.5214 304.0725 560524.3851 4.3795 4.3907 LDB: ============= START OF LOAD BALANCING ============== 63.2157 LDB: ============== END OF LOAD BALANCING =============== 63.2159 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63.2174 LDB: ============= START OF LOAD BALANCING ============== 63.4768 LDB: Largest compute 5788 load 0.018873 is 15.8% of average load 0.119365 LDB: Average compute 0.001357 is 1.1% of average load 0.119365 LDB: TIME 63.4804 LOAD: AVG 0.119365 MAX 0.172761 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 199.047 MB LDB: TIME 63.4807 LOAD: AVG 0.119365 MAX 0.172761 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.145 MB LDB: TIME 63.4808 LOAD: AVG 0.119365 MAX 0.172761 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.145 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 63.4828 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 63.487 PRESSURE: 17000 202.492 -150.455 265.768 -190.498 140.586 -160.394 338.568 -64.3802 -34.1686 GPRESSURE: 17000 187.668 -214.944 267.471 -201.879 196.847 -115.586 391.611 -19.0912 36.2248 PRESSAVG: 17000 19.9013 8.62349 -1.58273 22.88 -18.849 3.87739 63.583 -6.80742 11.8762 GPRESSAVG: 17000 19.6549 8.92559 -2.10377 22.6441 -18.5879 3.88403 63.5674 -7.44153 12.0969 TIMING: 17000 CPU: 44.2362, 0.00261145/step Wall: 44.2362, 0.00261145/step, 0.350369 hours remaining, 197.957031 MB of memory in use. ENERGY: 17000 605.1476 1927.6863 1880.4014 114.6733 -213185.5437 18350.8063 125.4984 0.0000 34594.0062 -155587.3243 299.4830 -190181.3305 -155494.9653 299.1196 102.9701 140.2467 561468.7110 4.3095 4.3880 PRESSURE: 18000 -236.667 -173.42 -38.4053 -144.645 -208.858 -31.278 -20.0475 -60.0382 166.509 GPRESSURE: 18000 -272.97 -189.999 -69.894 -164.83 -156.856 56.1934 20.9397 -69.4504 246.975 PRESSAVG: 18000 8.53637 -38.9201 3.33425 -29.6021 -31.6463 -17.8178 -5.68275 -10.7619 30.588 GPRESSAVG: 18000 8.65889 -39.2762 3.60877 -29.3133 -31.9328 -18.1617 -5.46267 -10.0855 30.7707 TIMING: 18000 CPU: 46.8105, 0.00257434/step Wall: 46.8105, 0.00257434/step, 0.344675 hours remaining, 197.980469 MB of memory in use. ENERGY: 18000 630.0129 1844.8862 1887.9830 98.3738 -212874.5206 18051.7949 111.3424 0.0000 34578.8141 -155671.3133 299.3515 -190250.1275 -155569.1262 299.3713 -93.0055 -60.9504 562345.3003 2.4927 2.4990 PRESSURE: 19000 126.01 139.311 205.934 -46.6991 -140.668 -74.5767 292.589 -25.2636 127.241 GPRESSURE: 19000 94.2151 136.407 211.129 1.90402 -83.1217 -116.948 162.236 91.5817 197.972 PRESSAVG: 19000 38.1148 0.384369 -3.30565 -0.823693 -21.479 -6.23307 41.8076 -5.07495 -1.37184 GPRESSAVG: 19000 38.2834 -0.0545501 -3.55992 -0.606539 -21.4512 -6.29245 42.0542 -5.00134 -1.51831 TIMING: 19000 CPU: 49.4033, 0.00259279/step Wall: 49.4033, 0.00259279/step, 0.346426 hours remaining, 197.980469 MB of memory in use. ENERGY: 19000 656.0861 1832.3329 1883.6176 101.5113 -213524.9064 18435.9947 120.2904 0.0000 34641.4598 -155853.6136 299.8938 -190495.0734 -155758.9089 299.6304 37.5275 69.6884 562126.4450 5.0880 5.1046 PRESSURE: 20000 210.507 -66.2879 81.1254 20.469 146.6 18.561 100.36 26.8655 179.222 GPRESSURE: 20000 259.398 -48.7211 65.8988 -35.2756 219.781 -1.41468 96.2621 142.633 163.167 PRESSAVG: 20000 -0.380514 -6.44193 -21.237 9.16398 19.2795 5.52402 -11.6159 3.89258 -20.2929 GPRESSAVG: 20000 -0.514786 -6.05677 -20.3787 8.9695 19.1675 5.93273 -11.9456 3.43895 -20.2083 TIMING: 20000 CPU: 51.9844, 0.00258111/step Wall: 51.9844, 0.00258111/step, 0.344148 hours remaining, 197.968750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 20000 632.6653 1873.8755 1909.9511 111.9355 -213546.9014 18526.7850 109.4569 0.0000 34473.7064 -155908.5255 298.4415 -190382.2319 -155818.9635 298.3361 178.7764 214.1157 560280.8944 -0.4646 -0.5185 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, 197.969 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, 197.969 MB of memory in use LDB: ============= START OF LOAD BALANCING ============== 73.5888 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 73.589 LDB: =============== DONE WITH MIGRATION ================ 73.5906 LDB: ============= START OF LOAD BALANCING ============== 73.8494 LDB: Largest compute 5788 load 0.018301 is 15.3% of average load 0.119446 LDB: Average compute 0.001354 is 1.1% of average load 0.119446 LDB: TIME 73.8529 LOAD: AVG 0.119446 MAX 0.16891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 200.023 MB LDB: TIME 73.8532 LOAD: AVG 0.119446 MAX 0.16891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.227 MB LDB: TIME 73.8533 LOAD: AVG 0.119446 MAX 0.16891 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.227 MB LDB: ============== END OF LOAD BALANCING =============== 73.8551 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 73.8592 PRESSURE: 21000 -217.732 69.7068 -214.017 176.219 16.4922 -215.346 -120.044 -183.595 20.5015 GPRESSURE: 21000 -136.873 57.4757 -253.532 101.391 72.5436 -185.641 -161.504 -303.35 -10.5732 PRESSAVG: 21000 5.72943 1.38923 -31.1472 -4.75202 13.964 2.09066 -14.8484 13.6179 -26.8272 GPRESSAVG: 21000 5.6843 1.26953 -31.4282 -4.64417 13.7568 2.12759 -14.5647 13.3978 -26.4684 TIMING: 21000 CPU: 54.6043, 0.00261982/step Wall: 54.6043, 0.00261982/step, 0.348582 hours remaining, 198.417969 MB of memory in use. ENERGY: 21000 619.7931 1845.2751 1892.3402 99.5023 -212655.4787 18084.6906 109.2005 0.0000 34373.9238 -155630.7531 297.5777 -190004.6770 -155541.2351 298.7439 -60.2460 -24.9674 562692.5614 -2.3779 -2.3424 PRESSURE: 22000 -7.92166 6.059 149.858 -12.2217 -66.3778 95.7803 158.569 31.9599 162.435 GPRESSURE: 22000 51.049 -61.4582 225.331 -22.5895 -30.0155 99.233 96.7522 -20.2094 144.96 PRESSAVG: 22000 -39.7107 -11.5462 37.5942 -32.8445 -7.31789 46.6938 63.9221 36.8403 55.2721 GPRESSAVG: 22000 -39.4585 -11.7396 37.3936 -32.7171 -7.3213 46.7621 63.8933 36.9245 54.8405 TIMING: 22000 CPU: 57.194, 0.00258977/step Wall: 57.194, 0.00258977/step, 0.343864 hours remaining, 198.417969 MB of memory in use. ENERGY: 22000 568.1229 1867.9829 1872.6436 106.9996 -212261.5233 17970.5342 117.9683 0.0000 34187.9976 -155569.2742 295.9681 -189757.2718 -155483.5006 299.2151 29.3785 55.3313 563474.9103 2.7478 2.6869 PRESSURE: 23000 29.095 118.714 -181.835 161.891 271.152 32.151 -180.908 55.1029 -7.22653 GPRESSURE: 23000 100.693 91.0312 -222.82 201.848 257.917 -73.9495 -131.303 99.1531 23.4994 PRESSAVG: 23000 0.504439 15.912 -13.175 -21.2988 -19.0376 0.405571 -27.2886 10.5703 11.8327 GPRESSAVG: 23000 0.505507 16.2406 -13.0289 -21.1136 -19.2673 0.503326 -27.3187 10.1455 12.1032 TIMING: 23000 CPU: 59.8136, 0.00261957/step Wall: 59.8136, 0.00261957/step, 0.347093 hours remaining, 198.632812 MB of memory in use. ENERGY: 23000 632.8835 1882.5726 1901.7871 103.7160 -212977.2381 18392.8916 123.5451 0.0000 34449.6550 -155490.1873 298.2333 -189939.8423 -155403.3323 299.1214 97.6733 127.3697 560861.8268 -2.2335 -2.2196 PRESSURE: 24000 -220.252 215.865 -168.881 232.985 -134.182 22.7588 -114.509 109.872 -289.97 GPRESSURE: 24000 -196.505 200.51 -90.0393 206.106 -98.2135 -39.0714 -94.5717 64.737 -250.194 PRESSAVG: 24000 -20.3928 18.2126 -11.9003 46.5208 11.4609 22.4167 16.3358 5.02308 10.6055 GPRESSAVG: 24000 -20.3147 18.2321 -11.9797 46.2109 11.6286 22.0601 16.0282 5.23679 10.6408 TIMING: 24000 CPU: 62.4094, 0.00259576/step Wall: 62.4094, 0.00259576/step, 0.343217 hours remaining, 198.632812 MB of memory in use. ENERGY: 24000 642.1293 1871.1514 1872.3635 87.8104 -212642.5047 17932.8283 110.0047 0.0000 34347.2945 -155778.9227 297.3472 -190126.2172 -155688.7978 298.6589 -214.8011 -181.6375 564421.4017 0.5578 0.6516 LDB: ============= START OF LOAD BALANCING ============== 83.9952 LDB: ============== END OF LOAD BALANCING =============== 83.9954 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 83.9969 LDB: ============= START OF LOAD BALANCING ============== 84.2562 LDB: Largest compute 5788 load 0.018604 is 15.6% of average load 0.119503 LDB: Average compute 0.001355 is 1.1% of average load 0.119503 LDB: TIME 84.2597 LOAD: AVG 0.119503 MAX 0.169513 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 199.27 MB LDB: TIME 84.26 LOAD: AVG 0.119503 MAX 0.169513 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.27 MB LDB: TIME 84.2601 LOAD: AVG 0.119503 MAX 0.169513 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 199.27 MB LDB: ============== END OF LOAD BALANCING =============== 84.2621 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 84.2664 PRESSURE: 25000 115.211 71.4215 -55.5873 159.445 -87.958 81.6826 -10.9153 93.3247 -53.462 GPRESSURE: 25000 177.957 68.1487 22.1326 153.759 -37.003 133.362 -67.0961 22.0258 -62.8606 PRESSAVG: 25000 14.6331 -7.2801 -10.6172 20.0949 5.91381 19.4357 9.63899 19.6325 -5.00671 GPRESSAVG: 25000 14.4978 -7.47433 -10.636 20.1516 5.79753 19.5601 9.77326 19.92 -5.20234 TIMING: 25000 CPU: 65.0291, 0.00261975/step Wall: 65.0291, 0.00261975/step, 0.345661 hours remaining, 199.710938 MB of memory in use. ENERGY: 25000 604.9885 1896.0430 1886.9383 100.8132 -212707.8644 17986.1854 117.1961 0.0000 34618.4820 -155497.2180 299.6949 -190115.7000 -155403.7928 299.1252 -8.7364 26.0312 562849.3842 5.1801 5.0310 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 0.144 seconds, 199.711 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 25000 FINISHED WRITING RESTART VELOCITIES The last velocity output (seq=25000) takes 0.004 seconds, 200.996 MB of memory in use PRESSURE: 26000 75.1719 -152.009 192.694 -160.136 -169.15 136.686 314.544 54.1082 -239.311 GPRESSURE: 26000 131.669 -141.83 159.138 -81.1129 -131.396 121.812 283.561 47.7235 -242.976 PRESSAVG: 26000 11.9243 12.1783 -25.8873 -29.2314 0.26376 32.5122 -20.5457 35.1178 2.48648 GPRESSAVG: 26000 12.1059 12.6382 -25.9443 -29.6397 0.235997 32.6278 -20.4051 34.9288 2.24708 TIMING: 26000 CPU: 67.8705, 0.00284141/step Wall: 67.8705, 0.00284141/step, 0.374119 hours remaining, 201.027344 MB of memory in use. ENERGY: 26000 618.0473 1848.7849 1925.6855 107.4947 -212868.2487 18040.3033 118.7054 0.0000 34567.2994 -155641.9282 299.2518 -190209.2276 -155542.1126 299.4266 -111.0963 -80.9009 561371.7878 4.8915 4.8630 PRESSURE: 27000 -132.196 32.2585 -81.3579 109.955 -255.606 77.2875 55.0072 81.9231 92.1253 GPRESSURE: 27000 -101.039 82.2922 -14.5874 26.6107 -232.719 86.8868 58.9493 100.662 136.503 PRESSAVG: 27000 -7.18376 27.8388 -33.9189 19.3607 29.3811 14.9596 -17.2565 14.1239 -12.4604 GPRESSAVG: 27000 -7.44884 27.7871 -33.6153 19.7193 29.5201 14.7781 -17.4825 13.9187 -12.3441 TIMING: 27000 CPU: 70.4661, 0.00259561/step Wall: 70.4661, 0.00259561/step, 0.341034 hours remaining, 201.027344 MB of memory in use. ENERGY: 27000 622.1539 1908.7555 1858.8507 100.8585 -212653.6035 18047.6668 116.9793 0.0000 34499.2639 -155499.0747 298.6628 -189998.3386 -155411.7752 299.0515 -98.5590 -65.7517 563218.5432 3.2456 3.2424 PRESSURE: 28000 -249.427 29.1716 -146.231 -31.7967 -231.839 -49.164 -229.344 14.3854 -128.185 GPRESSURE: 28000 -143.261 74.4586 -155.937 -57.794 -195.789 -56.6377 -159.898 17.0204 -169.723 PRESSAVG: 28000 -10.5373 30.0484 3.33765 7.03261 4.20095 -12.045 0.710345 -35.3754 5.20755 GPRESSAVG: 28000 -10.4711 30.0429 3.3634 7.06878 4.06073 -11.7448 0.729577 -35.3311 5.42833 TIMING: 28000 CPU: 73.0528, 0.00258665/step Wall: 73.0528, 0.00258665/step, 0.339139 hours remaining, 201.027344 MB of memory in use. ENERGY: 28000 641.7929 1830.2635 1882.1879 117.4490 -212314.4939 17791.2615 119.0131 0.0000 34312.8175 -155619.7086 297.0487 -189932.5261 -155529.8355 300.2923 -203.1506 -169.5908 563267.8808 -0.3763 -0.3274 LDB: ============= START OF LOAD BALANCING ============== 94.6491 LDB: ============== END OF LOAD BALANCING =============== 94.6493 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94.6508 LDB: ============= START OF LOAD BALANCING ============== 94.9109 LDB: Largest compute 5788 load 0.018838 is 15.7% of average load 0.119625 LDB: Average compute 0.001356 is 1.1% of average load 0.119625 LDB: TIME 94.9144 LOAD: AVG 0.119625 MAX 0.172989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 200.777 MB LDB: TIME 94.9147 LOAD: AVG 0.119625 MAX 0.172989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.777 MB LDB: TIME 94.9148 LOAD: AVG 0.119625 MAX 0.172989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 200.777 MB LDB: ============== END OF LOAD BALANCING =============== 94.9167 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 94.921 PRESSURE: 29000 -182.441 -80.4733 28.801 38.264 268.287 -57.8043 11.2566 -68.0929 -19.5547 GPRESSURE: 29000 -121.993 -52.0815 90.8237 45.4269 300.524 -50.7766 -65.857 -114.338 -7.62791 PRESSAVG: 29000 65.0055 -22.7414 -7.99776 20.6743 -6.29663 -46.4772 -64.8142 -48.9167 -26.0885 GPRESSAVG: 29000 65.3688 -22.8203 -8.03866 20.9635 -6.39045 -47.0202 -65.1416 -48.6369 -26.3361 TIMING: 29000 CPU: 75.6667, 0.00261395/step Wall: 75.6667, 0.00261395/step, 0.341992 hours remaining, 201.171875 MB of memory in use. ENERGY: 29000 642.4897 1810.0090 1926.9870 113.9376 -213304.5434 18380.6751 123.4896 0.0000 34487.2965 -155819.6588 298.5592 -190306.9554 -155732.5584 299.1411 22.0972 56.9679 560548.9738 10.8735 10.8807 PRESSURE: 30000 -141.682 -117.514 -35.0086 -62.0883 -84.2428 58.0382 -61.3949 131.346 18.7294 GPRESSURE: 30000 -85.7388 -86.8537 21.144 -38.8428 -59.7214 32.0328 -110.324 87.2376 36.0886 PRESSAVG: 30000 -15.8684 15.4614 -5.08998 -28.6925 10.4296 9.08047 3.65363 -21.5833 10.0093 GPRESSAVG: 30000 -15.908 15.7492 -5.38551 -28.7102 10.7774 9.82668 3.94793 -22.2525 9.8206 TIMING: 30000 CPU: 78.2602, 0.00259352/step Wall: 78.2602, 0.00259352/step, 0.338598 hours remaining, 201.171875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 30000 641.3377 1905.2861 1857.5820 112.1034 -212935.4513 18007.3914 121.8822 0.0000 34590.0047 -155699.8639 299.4483 -190289.8686 -155607.2602 299.0871 -69.0650 -36.4572 559155.6156 1.5235 1.5633 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 0.009 seconds, 201.172 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 30000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 31000 -348.91 68.7582 29.8377 45.0832 154.782 -37.1903 0.450533 -24.5935 156.999 GPRESSURE: 31000 -324.98 78.1223 146.084 14.8495 177.209 -23.5314 8.76048 -65.6362 196.851 PRESSAVG: 31000 6.87657 11.1423 7.79204 5.53993 -21.6337 -13.9214 43.943 -17.1296 30.5058 GPRESSAVG: 31000 6.50618 11.029 7.88076 5.57218 -21.7363 -13.9889 44.0489 -17.0821 30.9302 TIMING: 31000 CPU: 80.8614, 0.00260117/step Wall: 80.8614, 0.00260117/step, 0.338874 hours remaining, 201.171875 MB of memory in use. ENERGY: 31000 657.8947 1853.7189 1862.6808 106.0463 -213375.6718 18353.2541 119.3891 0.0000 34644.9634 -155777.7245 299.9241 -190422.6879 -155679.4962 299.4764 -12.3764 16.3599 560094.1871 5.2496 5.2333 PRESSURE: 32000 -86.5599 -51.7506 129.53 36.4128 -138.23 -24.4054 149.663 35.6158 -84.7519 GPRESSURE: 32000 -60.9084 -27.199 97.1834 -8.61163 -96.7834 -83.0791 160.012 28.3762 -50.6534 PRESSAVG: 32000 -5.79776 6.08831 1.88185 -2.36197 -6.78004 -37.3197 30.9614 -48.3747 0.924319 GPRESSAVG: 32000 -5.63728 5.89112 1.9227 -1.97191 -6.82818 -37.4035 30.8968 -47.7394 0.97402 TIMING: 32000 CPU: 83.4425, 0.00258106/step Wall: 83.4425, 0.00258106/step, 0.335538 hours remaining, 201.171875 MB of memory in use. ENERGY: 32000 602.9100 1849.0753 1881.1457 94.7482 -212877.2050 18287.3559 112.2325 0.0000 34434.8719 -155614.8655 298.1053 -190049.7374 -155521.7982 299.1975 -103.1806 -69.4484 563493.2249 -3.8845 -3.8305 LDB: ============= START OF LOAD BALANCING ============== 105.023 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 105.023 LDB: =============== DONE WITH MIGRATION ================ 105.024 LDB: ============= START OF LOAD BALANCING ============== 105.282 LDB: Largest compute 5788 load 0.018352 is 15.3% of average load 0.119733 LDB: Average compute 0.001353 is 1.1% of average load 0.119733 LDB: TIME 105.286 LOAD: AVG 0.119733 MAX 0.170406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.812 MB LDB: TIME 105.286 LOAD: AVG 0.119733 MAX 0.170406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.016 MB LDB: TIME 105.286 LOAD: AVG 0.119733 MAX 0.170406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.016 MB LDB: ============== END OF LOAD BALANCING =============== 105.288 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 105.292 PRESSURE: 33000 76.939 -37.0199 44.7425 -137.326 38.3876 -7.72774 115.172 -136.708 -294.512 GPRESSURE: 33000 141.307 -60.5067 116.864 -53.5448 35.5605 -16.0125 105.397 -138.37 -259.602 PRESSAVG: 33000 -1.92446 -17.7728 9.13076 2.96287 19.608 16.7955 -10.3402 8.41947 11.1568 GPRESSAVG: 33000 -1.78086 -17.5534 9.07337 2.79739 19.6763 16.8031 -10.0436 7.66102 10.9673 TIMING: 33000 CPU: 86.032, 0.00258951/step Wall: 86.032, 0.00258951/step, 0.335917 hours remaining, 200.515625 MB of memory in use. ENERGY: 33000 645.0312 1849.6878 1866.8554 120.2679 -212891.6642 18138.5914 118.4203 0.0000 34648.2306 -155504.5797 299.9524 -190152.8103 -155405.8785 299.0990 -59.7286 -27.5779 562259.6619 9.6134 9.6209 PRESSURE: 34000 -167.008 42.9032 114.328 29.0851 -102.458 -60.2698 -23.5279 -36.9589 -119.751 GPRESSURE: 34000 -182.902 102.448 129.668 -32.2363 -15.3231 -50.9023 29.0297 -67.3456 -96.4754 PRESSAVG: 34000 14.1931 -1.62586 4.29891 28.3647 11.3286 26.2198 -5.32531 11.5139 -19.2651 GPRESSAVG: 34000 14.431 -1.53278 4.07577 27.79 11.094 26.3016 -5.4055 11.8542 -19.1274 TIMING: 34000 CPU: 88.628, 0.00259597/step Wall: 88.6279, 0.00259597/step, 0.336034 hours remaining, 200.699219 MB of memory in use. ENERGY: 34000 611.0240 1853.6439 1893.1202 112.3302 -212771.3931 18136.0477 127.7975 0.0000 34578.3338 -155459.0957 299.3473 -190037.4295 -155362.0365 299.3077 -129.7393 -98.2333 562547.8863 2.0855 2.1326 PRESSURE: 35000 -371.2 149.488 114.185 80.2406 30.6503 46.2554 142.802 29.8144 -12.3811 GPRESSURE: 35000 -360.894 156.986 59.0684 84.4463 85.7549 36.2488 74.0011 2.18824 22.7604 PRESSAVG: 35000 0.984324 29.6536 6.50192 27.1712 -19.9906 7.60617 11.2629 1.57931 -2.37198 GPRESSAVG: 35000 1.10573 29.6811 5.90219 27.0702 -19.6997 7.70654 11.7648 1.39137 -2.44931 TIMING: 35000 CPU: 91.2395, 0.00261155/step Wall: 91.2395, 0.00261155/step, 0.337326 hours remaining, 200.699219 MB of memory in use. ENERGY: 35000 644.5616 1833.8181 1912.1998 108.4802 -212765.2099 18076.0141 113.3747 0.0000 34702.1632 -155374.5982 300.4193 -190076.7614 -155279.6185 299.8104 -117.6436 -84.1261 562829.3506 -7.1261 -7.0144 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, 200.699 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 35000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 36000 82.4705 53.7413 59.7639 72.0864 10.9897 -186.804 -18.2849 -107.279 86.8955 GPRESSURE: 36000 71.0476 35.7514 13.1927 110.737 52.5053 -120.751 -75.352 -59.1292 147.915 PRESSAVG: 36000 36.543 23.9036 -0.0109573 36.7719 -11.3218 -3.1935 7.00307 -3.64865 -16.8508 GPRESSAVG: 36000 36.6208 23.6472 0.485099 37.0672 -11.3974 -3.33293 6.70414 -3.31021 -16.9339 TIMING: 36000 CPU: 93.8399, 0.00260038/step Wall: 93.8399, 0.00260038/step, 0.33516 hours remaining, 200.699219 MB of memory in use. ENERGY: 36000 620.3424 1928.7901 1884.0332 98.2020 -213157.0590 18329.4198 128.6290 0.0000 34651.1863 -155516.4564 299.9780 -190167.6426 -155422.4956 299.6756 60.1186 90.4894 562247.6682 2.7901 2.7632 LDB: ============= START OF LOAD BALANCING ============== 115.422 LDB: ============== END OF LOAD BALANCING =============== 115.422 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 115.424 LDB: ============= START OF LOAD BALANCING ============== 115.682 LDB: Largest compute 5841 load 0.019038 is 15.9% of average load 0.119720 LDB: Average compute 0.001353 is 1.1% of average load 0.119720 LDB: TIME 115.686 LOAD: AVG 0.11972 MAX 0.169364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.723 MB LDB: TIME 115.686 LOAD: AVG 0.11972 MAX 0.169364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.926 MB LDB: TIME 115.686 LOAD: AVG 0.11972 MAX 0.169364 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 115.688 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 115.692 PRESSURE: 37000 160.201 -202.401 65.1942 -216.669 40.5934 9.84722 150.13 -20.1515 -137.685 GPRESSURE: 37000 174.922 -351.199 54.5724 -102.44 53.4589 -9.07002 118.981 -16.8734 -52.8805 PRESSAVG: 37000 -5.93261 12.2451 -0.704939 3.09753 4.36266 31.0879 31.4093 -4.82339 3.96077 GPRESSAVG: 37000 -6.03531 12.3128 -0.509653 2.96663 4.38739 31.1856 31.0342 -4.90245 4.0245 TIMING: 37000 CPU: 96.4415, 0.00260161/step Wall: 96.4415, 0.00260161/step, 0.334596 hours remaining, 200.886719 MB of memory in use. ENERGY: 37000 613.6603 1842.5555 1916.6239 112.5716 -212778.4609 18174.5370 117.1551 0.0000 34788.6067 -155212.7509 301.1676 -190001.3576 -155119.6522 299.9506 21.0363 58.5000 561838.0417 0.7969 0.7922 PRESSURE: 38000 91.2244 3.1131 -24.7261 -178.248 29.7563 165.103 -86.6685 138.22 51.4106 GPRESSURE: 38000 88.8231 -9.3513 -19.8731 -180.889 114.662 45.6516 -49.996 108.512 70.1457 PRESSAVG: 38000 10.7524 11.2367 9.29728 -25.4309 -7.86493 16.2097 51.7639 -16.4852 0.276825 GPRESSAVG: 38000 10.5751 10.945 9.17091 -25.5308 -7.59968 16.1912 51.9575 -16.5982 0.111525 TIMING: 38000 CPU: 99.0551, 0.0026136/step Wall: 99.0551, 0.0026136/step, 0.335412 hours remaining, 200.886719 MB of memory in use. ENERGY: 38000 639.9148 1822.1765 1875.8916 90.8651 -213134.4031 18257.6941 115.0200 0.0000 35013.0255 -155319.8155 303.1105 -190332.8411 -155224.1521 300.1845 57.4637 91.2103 561965.4189 1.0548 1.0290 PRESSURE: 39000 -171.791 258.214 -118.872 110.884 -129.651 -208.799 -46.6172 -210.465 -39.4321 GPRESSURE: 39000 -128.587 190.094 -159.411 61.9821 -93.1021 -167.876 -2.41104 -159.493 -25.1237 PRESSAVG: 39000 -34.2025 22.7842 -3.57239 16.2492 14.6041 -22.5771 12.8023 -39.2805 31.8154 GPRESSAVG: 39000 -34.1451 22.2139 -3.95158 16.5629 14.2274 -22.2639 12.6968 -39.3945 31.9989 TIMING: 39000 CPU: 101.634, 0.0025786/step Wall: 101.634, 0.0025786/step, 0.330204 hours remaining, 200.886719 MB of memory in use. ENERGY: 39000 621.8540 1814.0552 1899.0491 102.9351 -212505.8731 18014.0673 126.7300 0.0000 34396.4880 -155530.6943 297.7730 -189927.1824 -155432.7486 299.4017 -113.6248 -82.2709 564070.2189 4.0723 4.0271 PRESSURE: 40000 -300.217 30.6667 -103.324 -108.943 116.284 -33.6182 -92.917 44.6395 -83.023 GPRESSURE: 40000 -220.211 73.9358 -26.1062 -96.7356 136.632 -134.166 -81.5466 22.9718 -88.6281 PRESSAVG: 40000 -14.5148 15.8958 -42.9666 30.0395 26.5963 -4.97429 -1.29182 -27.4316 -13.0108 GPRESSAVG: 40000 -14.3939 16.3625 -42.2452 30.2863 26.7028 -5.49605 -1.43272 -27.0513 -13.2719 TIMING: 40000 CPU: 104.218, 0.00258428/step Wall: 104.218, 0.00258428/step, 0.330213 hours remaining, 200.886719 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 40000 630.9241 1880.8955 1879.6293 102.5799 -212901.5811 18067.3118 106.1216 0.0000 34763.7628 -155470.3560 300.9526 -190234.1188 -155369.9710 299.3681 -88.9852 -57.4024 562211.3750 -0.3097 -0.3210 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 0.216 seconds, 200.887 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 40000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 126.027 LDB: ============== END OF LOAD BALANCING =============== 126.028 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 126.029 LDB: ============= START OF LOAD BALANCING ============== 126.287 LDB: Largest compute 5788 load 0.018101 is 15.1% of average load 0.119752 LDB: Average compute 0.001358 is 1.1% of average load 0.119752 LDB: TIME 126.291 LOAD: AVG 0.119752 MAX 0.170955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.656 MB LDB: TIME 126.291 LOAD: AVG 0.119752 MAX 0.170955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.656 MB LDB: TIME 126.291 LOAD: AVG 0.119752 MAX 0.170955 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.656 MB LDB: ============== END OF LOAD BALANCING =============== 126.293 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 126.297 PRESSURE: 41000 -115.765 -206.223 -29.8753 -214.93 18.8157 -8.97546 38.1701 -26.7666 -68.1001 GPRESSURE: 41000 -65.8982 -149.678 -133.964 -266.765 47.562 -51.5985 71.8221 8.23433 -57.2488 PRESSAVG: 41000 -38.0717 -15.0957 31.0676 -21.8224 28.8913 -23.3328 37.5452 -21.4542 13.9606 GPRESSAVG: 41000 -38.2105 -14.9041 30.9706 -21.9173 29.0193 -23.0906 37.7234 -21.6199 13.8762 TIMING: 41000 CPU: 107.041, 0.00282291/step Wall: 107.041, 0.00282291/step, 0.35992 hours remaining, 201.453125 MB of memory in use. ENERGY: 41000 622.1061 1843.4560 1895.0622 97.6463 -213022.6250 18235.0921 110.4964 0.0000 34649.9553 -155568.8105 299.9673 -190218.7658 -155474.2324 299.7924 -55.0165 -25.1950 561534.2929 1.5934 1.5617 PRESSURE: 42000 -3.515 -109.305 -15.7761 -140.025 -19.9616 -33.4637 -31.589 -39.8937 208.118 GPRESSURE: 42000 65.825 -22.7302 -35.4017 -202.859 25.5616 8.03621 -64.4482 -14.6083 195.594 PRESSAVG: 42000 24.88 5.21579 -31.96 12.315 -13.2477 -7.90441 -12.5768 9.62881 -17.9233 GPRESSAVG: 42000 24.7451 5.24105 -31.8825 12.159 -13.2423 -7.79607 -12.7136 9.536 -17.7871 TIMING: 42000 CPU: 109.628, 0.00258703/step Wall: 109.628, 0.00258703/step, 0.329128 hours remaining, 201.648438 MB of memory in use. ENERGY: 42000 657.7774 1861.4687 1895.8369 100.3005 -213079.5004 18444.5431 121.2572 0.0000 34348.3128 -155650.0039 297.3560 -189998.3167 -155545.3010 299.9320 61.5472 95.6601 561113.4786 -2.0970 -2.0948 PRESSURE: 43000 -326.073 -80.5016 15.1072 -11.0386 34.4406 -122.46 56.1955 -38.6459 -222.146 GPRESSURE: 43000 -221.317 -16.1029 -47.0193 7.55966 20.471 -155.911 59.4235 34.0372 -205.117 PRESSAVG: 43000 17.7028 28.3238 -0.654198 20.5609 -25.0896 -29.0137 6.6381 -23.2477 37.0355 GPRESSAVG: 43000 17.8075 27.8971 -0.751219 20.567 -25.1673 -28.7122 6.58204 -23.0493 37.0604 TIMING: 43000 CPU: 112.206, 0.00257808/step Wall: 112.206, 0.00257808/step, 0.327273 hours remaining, 201.648438 MB of memory in use. ENERGY: 43000 626.3951 1815.5092 1893.2087 101.7375 -212257.8028 17651.3957 123.9634 0.0000 34638.9018 -155406.6916 299.8716 -190045.5934 -155310.4119 299.4263 -171.2593 -135.3210 561333.1731 9.8829 9.9002 PRESSURE: 44000 193.623 39.4483 -35.3604 -69.1383 163.579 50.6402 126.736 -35.9938 196.461 GPRESSURE: 44000 198.358 -10.7234 -138.599 -49.4512 189.809 12.8521 141.184 28.6798 267.198 PRESSAVG: 44000 -25.1966 10.9596 -4.23183 23.2164 -16.0504 5.77305 -0.532814 1.83848 57.2419 GPRESSAVG: 44000 -25.2423 10.9671 -4.35204 23.0879 -15.9794 5.36459 -0.350926 1.81119 57.1905 TIMING: 44000 CPU: 114.803, 0.00259658/step Wall: 114.803, 0.00259658/step, 0.3289 hours remaining, 201.648438 MB of memory in use. ENERGY: 44000 625.8261 1813.5600 1870.1161 108.1912 -212840.8578 18303.7189 121.9046 0.0000 34576.6832 -155420.8577 299.3330 -189997.5409 -155323.6696 300.0080 184.5542 218.4551 561654.5607 5.3316 5.3229 LDB: ============= START OF LOAD BALANCING ============== 136.388 LDB: ============== END OF LOAD BALANCING =============== 136.388 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 136.39 LDB: ============= START OF LOAD BALANCING ============== 136.649 LDB: Largest compute 5788 load 0.018686 is 15.6% of average load 0.119725 LDB: Average compute 0.001357 is 1.1% of average load 0.119725 LDB: TIME 136.653 LOAD: AVG 0.119725 MAX 0.17063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.609 MB LDB: TIME 136.653 LOAD: AVG 0.119725 MAX 0.17063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.867 MB LDB: TIME 136.653 LOAD: AVG 0.119725 MAX 0.17063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.867 MB LDB: ============== END OF LOAD BALANCING =============== 136.655 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 136.659 PRESSURE: 45000 -392.334 237.622 28.897 226.913 -132.481 65.8369 -9.75629 18.6686 -168.065 GPRESSURE: 45000 -358.45 212.788 75.1552 187.931 -92.3636 25.0995 -63.0548 17.8795 -158.537 PRESSAVG: 45000 34.7543 28.0389 -5.34228 42.7702 -35.0368 9.42785 -4.95696 1.67896 9.79547 GPRESSAVG: 45000 34.697 27.7325 -5.18958 43.2343 -35.2088 9.49159 -5.50132 1.37647 9.88877 TIMING: 45000 CPU: 117.411, 0.00260884/step Wall: 117.411, 0.00260884/step, 0.329728 hours remaining, 201.589844 MB of memory in use. ENERGY: 45000 619.8262 1888.5207 1911.6729 119.1831 -212334.6819 17752.2721 123.3835 0.0000 34514.6093 -155405.2141 298.7956 -189919.8234 -155310.7925 299.5581 -230.9599 -203.1168 562707.6227 3.1710 3.1257 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, 201.590 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 45000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 46000 62.3135 86.6178 138.767 80.6741 165.043 49.8435 149.396 29.104 -90.7454 GPRESSURE: 46000 84.4902 7.31177 105.065 136.585 176.504 66.1348 95.0741 6.06586 -21.1813 PRESSAVG: 46000 6.04976 -1.22029 32.5166 -18.5537 -15.5445 18.6078 31.1908 5.09872 24.0728 GPRESSAVG: 46000 5.81807 -1.02376 32.6866 -18.8407 -15.6306 18.161 30.9361 5.64302 24.3194 TIMING: 46000 CPU: 120.03, 0.00261829/step Wall: 120.03, 0.00261829/step, 0.330195 hours remaining, 201.589844 MB of memory in use. ENERGY: 46000 645.5242 1833.1254 1883.4506 104.2268 -213088.2144 18334.8446 115.2275 0.0000 34572.5979 -155599.2174 299.2976 -190171.8153 -155504.8070 299.4105 45.5370 79.9376 561385.5502 4.8593 4.8356 PRESSURE: 47000 202.219 -19.4951 -68.433 32.4561 51.714 -176.683 -17.9607 -132.032 -78.0218 GPRESSURE: 47000 311.327 -89.1682 -40.0097 91.2836 27.2727 -21.9392 -20.3371 -63.4671 -61.9877 PRESSAVG: 47000 48.683 31.751 13.403 19.7336 0.0643434 -8.77982 1.76857 -3.36187 -55.8607 GPRESSAVG: 47000 48.5826 31.9182 13.1001 20.1276 -0.0605635 -8.66561 1.98503 -3.35018 -55.6399 TIMING: 47000 CPU: 122.625, 0.00259548/step Wall: 122.625, 0.00259548/step, 0.326598 hours remaining, 201.589844 MB of memory in use. ENERGY: 47000 626.8403 1850.5251 1882.1362 110.7870 -212992.3548 18241.0445 109.7886 0.0000 34591.9801 -155579.2530 299.4654 -190171.2331 -155485.4826 299.1451 58.6370 92.2039 560941.4582 -2.3711 -2.3726 PRESSURE: 48000 191.779 93.8734 8.98759 158.616 -23.8829 32.7463 -22.0911 92.6033 36.9965 GPRESSURE: 48000 213.206 172.446 26.4524 89.0351 -13.1504 9.10337 -69.3653 107.928 107.821 PRESSAVG: 48000 51.6958 -18.3117 -2.64471 -40.7192 -53.6496 14.6622 -27.2594 19.1086 21.3113 GPRESSAVG: 48000 51.5953 -18.6648 -2.57344 -40.5953 -53.502 14.3867 -27.3307 18.86 21.2642 TIMING: 48000 CPU: 125.244, 0.0026189/step Wall: 125.244, 0.0026189/step, 0.328818 hours remaining, 201.589844 MB of memory in use. ENERGY: 48000 598.1810 1786.5229 1887.9906 99.6137 -213469.9518 18488.0531 116.5135 0.0000 34803.5776 -155689.4994 301.2972 -190493.0770 -155588.5327 298.5718 68.2975 102.6256 562506.9192 6.4525 6.4525 LDB: ============= START OF LOAD BALANCING ============== 146.827 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 146.827 LDB: =============== DONE WITH MIGRATION ================ 146.829 LDB: ============= START OF LOAD BALANCING ============== 147.089 LDB: Largest compute 5841 load 0.018376 is 15.3% of average load 0.119905 LDB: Average compute 0.001354 is 1.1% of average load 0.119905 LDB: TIME 147.092 LOAD: AVG 0.119905 MAX 0.171815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.016 MB LDB: TIME 147.092 LOAD: AVG 0.119905 MAX 0.171815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.273 MB LDB: TIME 147.093 LOAD: AVG 0.119905 MAX 0.171815 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.273 MB LDB: ============== END OF LOAD BALANCING =============== 147.095 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 147.099 PRESSURE: 49000 -126.848 212.262 -134.526 209.917 -254.544 -130.801 15.0129 -117.354 -141.966 GPRESSURE: 49000 -113.243 196.323 -192.849 313.482 -181.308 -154.032 -19.474 -67.0911 -130.901 PRESSAVG: 49000 -14.9042 42.0328 -13.9227 41.6838 37.3672 -29.1648 -3.73683 -30.4148 -21.385 GPRESSAVG: 49000 -14.8686 42.1732 -14.1047 41.2133 37.6048 -28.8924 -3.45765 -30.3155 -21.4318 TIMING: 49000 CPU: 127.842, 0.00259797/step Wall: 127.842, 0.00259797/step, 0.325468 hours remaining, 201.906250 MB of memory in use. ENERGY: 49000 625.6185 1789.3355 1893.9050 104.3217 -212772.5897 18001.6370 115.0956 0.0000 34659.6891 -155582.9873 300.0516 -190242.6764 -155488.7728 299.0943 -174.4528 -141.8173 561822.6895 0.3593 0.4348 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 0.010 seconds, 201.945 MB of memory in use WRITING VELOCITIES TO RESTART FILE AT STEP 50000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 50000 106.945 46.0994 30.3761 -79.3995 -250.576 -55.7739 -53.4495 -83.2225 -30.5401 GPRESSURE: 50000 171.494 38.6591 49.7977 -111.743 -220.165 -60.2023 -33.5698 -136.669 -25.4493 PRESSAVG: 50000 23.7579 -5.90827 18.7259 18.4945 -19.7985 -40.4282 61.7473 -23.7648 -19.1556 GPRESSAVG: 50000 23.7135 -5.86572 19.1446 18.704 -20.0279 -40.3359 61.3273 -23.954 -19.041 TIMING: 50000 CPU: 130.439, 0.00259684/step Wall: 130.439, 0.00259684/step, 0.324605 hours remaining, 201.945312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 50000 636.4195 1804.9090 1868.8790 111.8153 -212844.6288 18182.6842 122.9727 0.0000 34610.2464 -155506.7028 299.6236 -190116.9492 -155405.5695 299.6466 -58.0570 -24.7071 562252.3581 -5.0654 -5.1185 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 50000 PRESSURE: 51000 -45.2071 223.284 -60.0674 302.94 -239.441 33.2967 -140.253 -11.5616 205.583 GPRESSURE: 51000 -11.261 178.386 -36.3666 370.627 -151.164 28.1649 -65.8746 -8.35714 200.315 PRESSAVG: 51000 -65.8638 41.5661 7.04512 37.4283 23.7857 -29.5099 35.0799 -20.5926 28.3464 GPRESSAVG: 51000 -65.7577 41.8146 6.9527 37.3633 23.7986 -29.7602 35.3696 -20.4989 28.1323 TIMING: 51000 CPU: 133.038, 0.00259931/step Wall: 133.038, 0.00259931/step, 0.324192 hours remaining, 201.945312 MB of memory in use. ENERGY: 51000 631.6595 1851.7086 1861.0612 107.6811 -213114.9878 18223.7585 110.0308 0.0000 34701.2451 -155627.8429 300.4113 -190329.0880 -155534.4860 299.2432 -26.3552 12.6297 562294.2782 -4.5772 -4.6089 PRESSURE: 52000 -206.165 -0.611693 -17.2223 -78.954 -268.028 115.593 17.7419 149.5 166.509 GPRESSURE: 52000 -179.946 48.3535 -40.2919 -74.2317 -191.43 50.7271 116.072 256.837 162.668 PRESSAVG: 52000 -7.76129 -6.22837 -12.9323 -9.93068 -40.7337 38.3129 -23.1939 39.1968 42.0104 GPRESSAVG: 52000 -7.77316 -6.19724 -13.1807 -9.93199 -40.6249 38.5335 -23.3665 39.272 42.1494 TIMING: 52000 CPU: 135.632, 0.00259389/step Wall: 135.632, 0.00259389/step, 0.322795 hours remaining, 201.945312 MB of memory in use. ENERGY: 52000 640.4457 1864.6742 1898.8982 115.1956 -213093.8612 18048.1736 119.8533 0.0000 34818.3484 -155588.2723 301.4251 -190406.6207 -155496.2331 299.4881 -102.5612 -69.5693 560809.1626 -2.1615 -2.0829 LDB: ============= START OF LOAD BALANCING ============== 157.216 LDB: ============== END OF LOAD BALANCING =============== 157.216 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 157.217 LDB: ============= START OF LOAD BALANCING ============== 157.477 LDB: Largest compute 5841 load 0.018455 is 15.4% of average load 0.119858 LDB: Average compute 0.001358 is 1.1% of average load 0.119858 LDB: TIME 157.48 LOAD: AVG 0.119858 MAX 0.171215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.367 MB LDB: TIME 157.481 LOAD: AVG 0.119858 MAX 0.171215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.371 MB LDB: TIME 157.481 LOAD: AVG 0.119858 MAX 0.171215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.371 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 157.483 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 157.487 PRESSURE: 53000 -83.4994 -58.7128 57.731 77.4625 251.954 -100.81 46.9189 -94.5713 98.8577 GPRESSURE: 53000 4.83165 -7.50803 68.0212 72.3455 209.03 -126.26 -21.2892 -66.3421 147.109 PRESSAVG: 53000 -60.3676 34.9665 -2.62504 7.67973 -0.56503 -61.4923 13.1077 -46.4441 60.8521 GPRESSAVG: 53000 -60.0219 35.0841 -2.55687 7.3563 -0.883745 -61.8014 13.2298 -46.0642 60.8539 TIMING: 53000 CPU: 138.233, 0.00260108/step Wall: 138.233, 0.00260108/step, 0.322967 hours remaining, 202.703125 MB of memory in use. ENERGY: 53000 638.7202 1807.3316 1854.8083 118.7268 -213326.8648 18363.8660 120.6629 0.0000 34565.0970 -155857.6520 299.2327 -190422.7490 -155761.0760 299.3524 89.1042 120.3236 561394.5688 -0.0269 -0.0172 PRESSURE: 54000 -88.582 -139.835 -10.9397 -51.2766 -64.1898 1.95288 27.4207 -67.0606 -129.19 GPRESSURE: 54000 -44.9893 -164.578 13.4496 -92.1555 -18.7055 38.7049 74.7956 -161.687 -119.104 PRESSAVG: 54000 -41.6855 34.9945 11.0968 23.8536 30.9538 -25.4049 40.6258 3.38608 2.55336 GPRESSAVG: 54000 -41.9011 34.8232 10.8917 23.947 31.1017 -25.4553 40.6978 2.89134 2.59121 TIMING: 54000 CPU: 140.826, 0.00259281/step Wall: 140.826, 0.00259281/step, 0.321221 hours remaining, 202.906250 MB of memory in use. ENERGY: 54000 606.7111 1874.3165 1866.2183 99.3958 -213082.5788 18250.4640 128.0668 0.0000 34392.0891 -155865.3172 297.7350 -190257.4062 -155762.0284 298.6073 -93.9872 -60.9330 563757.5154 -2.7261 -2.7361 PRESSURE: 55000 -19.0649 35.2478 118.222 -3.10011 59.6016 124.087 -60.0014 76.8319 -81.7518 GPRESSURE: 55000 74.493 57.9701 -13.4348 59.7541 37.9185 95.6927 -8.9816 79.7238 -56.6289 PRESSAVG: 55000 -4.94911 -18.4595 -14.679 23.5189 16.0753 9.6559 -14.4307 15.6077 -11.8162 GPRESSAVG: 55000 -4.73448 -18.6145 -14.5779 23.8949 15.6196 9.65603 -14.664 15.4042 -11.743 TIMING: 55000 CPU: 143.409, 0.00258288/step Wall: 143.409, 0.00258288/step, 0.319273 hours remaining, 202.906250 MB of memory in use. ENERGY: 55000 660.6356 1872.6870 1888.8600 103.5499 -213174.9056 18296.9647 116.9359 0.0000 34409.5642 -155825.7084 297.8862 -190235.2726 -155742.2044 298.4913 -13.7384 18.5942 562368.7494 -0.2300 -0.2860 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 55000 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: 56000 197.598 -74.4647 -199.855 85.3734 169.428 -24.5323 -250.266 -38.1466 48.278 GPRESSURE: 56000 193.231 -53.6703 -303.417 73.6583 218.521 11.4943 -214.294 32.1476 101.566 PRESSAVG: 56000 18.8801 5.99628 37.2065 50.2239 -10.1664 44.3533 10.9487 19.6658 10.4038 GPRESSAVG: 56000 18.66 6.20964 37.3079 49.8821 -9.64073 44.3877 11.529 19.8258 10.178 TIMING: 56000 CPU: 146.625, 0.00321615/step Wall: 146.625, 0.00321615/step, 0.396659 hours remaining, 203.031250 MB of memory in use. ENERGY: 56000 583.9768 1827.8235 1868.2469 107.9721 -213029.0657 18255.4178 115.9660 0.0000 34565.0334 -155704.6294 299.2321 -190269.6627 -155616.1810 298.9342 138.4346 171.1061 561750.5655 6.3725 6.3991 LDB: ============= START OF LOAD BALANCING ============== 168.216 LDB: ============== END OF LOAD BALANCING =============== 168.216 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 168.218 LDB: ============= START OF LOAD BALANCING ============== 168.477 LDB: Largest compute 5788 load 0.018273 is 15.2% of average load 0.119919 LDB: Average compute 0.001352 is 1.1% of average load 0.119919 LDB: TIME 168.481 LOAD: AVG 0.119919 MAX 0.170972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.312 MB LDB: TIME 168.481 LOAD: AVG 0.119919 MAX 0.170972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.312 MB LDB: TIME 168.481 LOAD: AVG 0.119919 MAX 0.170972 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.312 MB LDB: ============== END OF LOAD BALANCING =============== 168.483 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 168.487 PRESSURE: 57000 -132.298 -52.1476 -110.282 -29.6931 -283.163 92.8531 -121.262 73.4754 119.415 GPRESSURE: 57000 -91.5352 -53.5064 -143.252 -61.0763 -175.582 -43.4554 -54.7478 96.7858 81.579 PRESSAVG: 57000 1.71096 -7.64694 -25.25 14.5596 11.5874 11.0176 -43.5697 -6.70018 -7.00741 GPRESSAVG: 57000 1.18071 -7.99734 -25.308 14.9436 11.3841 10.8721 -44.0054 -6.69158 -6.63734 TIMING: 57000 CPU: 149.226, 0.00260138/step Wall: 149.226, 0.00260138/step, 0.320115 hours remaining, 202.992188 MB of memory in use. ENERGY: 57000 629.8037 1843.7105 1895.9630 97.0397 -212414.1030 17894.1280 125.6377 0.0000 34427.8159 -155500.0046 298.0442 -189927.8205 -155401.1575 299.3282 -98.6823 -61.8460 562831.4208 2.0970 1.9758 PRESSURE: 58000 78.7123 139.646 -80.7149 170 -35.8374 -149.944 -50.262 -47.8393 103.332 GPRESSURE: 58000 97.0229 132.424 -30.7537 171.075 -20.555 -153.705 -55.07 5.56245 165.442 PRESSAVG: 58000 41.6274 11.7725 -2.50121 35.2424 7.14803 4.27505 -20.0005 -10.1006 -38.3086 GPRESSAVG: 58000 42.0054 11.7044 -2.66919 35.3534 7.26728 4.33876 -19.6425 -10.1603 -38.7708 TIMING: 58000 CPU: 151.82, 0.00259408/step Wall: 151.82, 0.00259408/step, 0.318496 hours remaining, 202.992188 MB of memory in use. ENERGY: 58000 645.1212 1830.8347 1883.9993 116.0115 -212517.0039 18209.9139 119.4908 0.0000 34506.9652 -155204.6673 298.7294 -189711.6325 -155113.0727 299.7152 48.7357 80.6365 562040.0225 3.4889 3.5006 PRESSURE: 59000 252.37 -0.00955104 -185.121 -66.5463 -146.651 116.473 -85.9507 197.177 -231.117 GPRESSURE: 59000 205.863 -18.4703 -193.062 -33.1412 -88.5494 84.392 -108.523 220.141 -143.185 PRESSAVG: 59000 4.89999 -7.95003 -19.8445 -8.19896 -33.6563 15.6465 -21.4022 36.1346 38.4965 GPRESSAVG: 59000 4.55113 -7.89105 -20.0222 -7.74831 -33.6175 15.4848 -21.477 36.4167 38.6788 TIMING: 59000 CPU: 154.411, 0.00259023/step Wall: 154.411, 0.00259023/step, 0.317303 hours remaining, 202.992188 MB of memory in use. ENERGY: 59000 639.6865 1820.1919 1900.3827 94.6846 -212434.7430 17870.2133 120.7511 0.0000 34557.5639 -155431.2690 299.1675 -189988.8330 -155334.7937 300.1272 -41.7995 -8.6238 561017.0501 3.2467 3.2041 PRESSURE: 60000 -196.964 -22.1346 -6.35361 -165.692 -117.076 204.241 9.9103 107.928 1.75875 GPRESSURE: 60000 -131.183 -68.394 -85.3084 -204.246 -94.8908 221.6 78.8538 109.808 15.4471 PRESSAVG: 60000 16.1036 6.20841 -20.7633 -7.2471 10.9615 6.27887 -18.4463 -19.1431 -21.814 GPRESSAVG: 60000 16.6535 5.98391 -20.4443 -7.47527 10.7507 6.12131 -18.4826 -19.1538 -21.9464 TIMING: 60000 CPU: 157, 0.00258884/step Wall: 157, 0.00258884/step, 0.316414 hours remaining, 202.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 60000 609.7904 1838.0906 1891.3181 98.7080 -212776.5306 18150.7868 120.4937 0.0000 34635.9156 -155431.4275 299.8458 -190067.3431 -155331.7286 299.6972 -104.0937 -70.2089 563502.8747 1.7504 1.8193 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 ============== 178.872 LDB: ============== END OF LOAD BALANCING =============== 178.872 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 178.873 LDB: ============= START OF LOAD BALANCING ============== 179.133 LDB: Largest compute 5788 load 0.018458 is 15.4% of average load 0.120051 LDB: Average compute 0.001354 is 1.1% of average load 0.120051 LDB: TIME 179.137 LOAD: AVG 0.120051 MAX 0.172227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.824 MB LDB: TIME 179.137 LOAD: AVG 0.120051 MAX 0.172227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.902 MB LDB: TIME 179.137 LOAD: AVG 0.120051 MAX 0.172227 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.902 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 179.139 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 179.143 PRESSURE: 61000 -221.467 -25.1847 -64.9762 39.4989 53.7158 -112.636 119.515 -167.499 -31.6124 GPRESSURE: 61000 -210.897 5.84876 -43.7686 34.8801 44.7756 8.73411 80.3754 -249.192 67.4909 PRESSAVG: 61000 -1.3056 -26.4192 11.0212 -32.6105 -14.2426 9.45377 -3.02138 1.32193 21.3547 GPRESSAVG: 61000 -1.6599 -26.5384 10.9158 -32.5381 -14.0309 9.8374 -3.03539 1.0914 21.7043 TIMING: 61000 CPU: 159.891, 0.00289169/step Wall: 159.891, 0.00289169/step, 0.352625 hours remaining, 201.242188 MB of memory in use. ENERGY: 61000 626.4095 1844.7045 1897.9215 106.2660 -212669.3113 17879.4582 123.8130 0.0000 34713.3939 -155477.3447 300.5165 -190190.7387 -155382.7083 298.9812 -66.4545 -32.8767 562893.5179 1.9355 2.0045 PRESSURE: 62000 198.426 24.9818 36.2268 10.6655 -169.333 93.1816 -42.0768 88.1566 -241.778 GPRESSURE: 62000 168.189 2.8089 -45.8231 33.8404 -77.235 47.2366 -85.4619 42.9191 -209.19 PRESSAVG: 62000 58.0959 -7.54885 -17.613 3.66595 -58.4389 -8.10099 4.47728 -0.774117 -9.46274 GPRESSAVG: 62000 58.2401 -7.48414 -17.0734 3.5123 -58.7089 -8.43934 4.30975 -0.827626 -9.32255 TIMING: 62000 CPU: 162.488, 0.0025969/step Wall: 162.488, 0.0025969/step, 0.315956 hours remaining, 201.515625 MB of memory in use. ENERGY: 62000 637.2050 1817.8480 1902.6776 107.6573 -212292.2069 17828.6937 123.1108 0.0000 34642.1303 -155232.8842 299.8996 -189875.0145 -155132.6282 300.0230 -70.8948 -39.4121 561206.1097 -3.2686 -3.2638 PRESSURE: 63000 -362.29 -95.6304 110.708 59.5378 -302.489 161.363 98.1261 161.369 -85.814 GPRESSURE: 63000 -321.209 -51.1425 137.25 47.1505 -313.153 70.3488 129.118 188.506 -18.2761 PRESSAVG: 63000 15.4935 -22.173 -41.2034 -38.0256 -29.7877 31.8636 -41.5087 22.1705 16.1128 GPRESSAVG: 63000 15.5874 -22.1153 -41.791 -37.8463 -29.5546 31.5864 -41.537 22.5976 15.5225 TIMING: 63000 CPU: 165.069, 0.0025812/step Wall: 165.069, 0.0025812/step, 0.31333 hours remaining, 201.515625 MB of memory in use. ENERGY: 63000 643.0649 1881.2673 1885.9438 108.1365 -212252.7150 17890.2133 115.6801 0.0000 34606.5451 -155121.8640 299.5915 -189728.4091 -155029.5172 300.8822 -250.1977 -217.5462 564397.8477 0.6062 0.5184 PRESSURE: 64000 14.0388 -40.8834 5.43672 -111.058 -108.204 55.1628 -38.5111 132.182 47.355 GPRESSURE: 64000 2.66135 42.4635 73.9192 -208.274 -92.968 64.0226 -9.62895 115.002 140.259 PRESSAVG: 64000 -21.4086 18.5144 17.1339 -23.8208 -9.86748 -0.454177 27.3899 10.3103 51.2173 GPRESSAVG: 64000 -21.4389 18.6788 17.3268 -23.9161 -9.98769 -0.212917 27.5224 9.93791 51.2418 TIMING: 64000 CPU: 167.653, 0.00258387/step Wall: 167.653, 0.00258387/step, 0.312935 hours remaining, 201.515625 MB of memory in use. ENERGY: 64000 596.1787 1855.0010 1874.5087 92.3628 -212625.5945 18062.6285 115.9788 0.0000 34679.1090 -155349.8270 300.2197 -190028.9360 -155250.7615 300.3523 -15.6034 16.6509 562235.5079 6.6471 6.6051 LDB: ============= START OF LOAD BALANCING ============== 189.239 LDB: ============== END OF LOAD BALANCING =============== 189.239 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 189.241 LDB: ============= START OF LOAD BALANCING ============== 189.5 LDB: Largest compute 5788 load 0.019067 is 15.9% of average load 0.119987 LDB: Average compute 0.001355 is 1.1% of average load 0.119987 LDB: TIME 189.504 LOAD: AVG 0.119987 MAX 0.171286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.285 MB LDB: TIME 189.504 LOAD: AVG 0.119987 MAX 0.171286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.352 MB LDB: TIME 189.504 LOAD: AVG 0.119987 MAX 0.171286 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.352 MB LDB: ============== END OF LOAD BALANCING =============== 189.506 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 189.51 PRESSURE: 65000 46.9766 158.212 -2.87683 193.995 -37.2844 109.442 154.409 -9.71094 2.31198 GPRESSURE: 65000 25.4081 191.724 -30.9349 185.612 70.2805 91.6424 185.777 -71.4783 22.0495 PRESSAVG: 65000 -8.83751 -32.7626 -10.4997 -37.8021 -23.6703 19.0027 -4.17853 9.79091 26.1053 GPRESSAVG: 65000 -8.67172 -32.93 -10.3739 -37.8594 -23.8435 19.4065 -4.08231 9.83628 25.9524 TIMING: 65000 CPU: 170.257, 0.00260329/step Wall: 170.257, 0.00260329/step, 0.314564 hours remaining, 201.312500 MB of memory in use. ENERGY: 65000 606.5236 1868.9835 1907.8618 101.9226 -212748.6346 18344.4987 124.0682 0.0000 34513.2258 -155281.5503 298.7836 -189794.7761 -155184.6558 300.0970 4.0014 39.2460 562914.7789 -2.1342 -2.1876 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 65000 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: 66000 -56.2252 -238.774 -87.1258 -180.867 -205.192 -30.7817 6.78684 3.22175 7.24568 GPRESSURE: 66000 -33.3547 -192.255 -126.709 -203.811 -171.038 5.16185 49.865 -52.8637 42.2624 PRESSAVG: 66000 -21.797 -4.2824 0.816499 -37.1261 2.04692 -1.60795 22.1262 -0.176952 12.9221 GPRESSAVG: 66000 -21.8114 -4.38917 1.09707 -36.9826 1.69593 -2.39767 21.9971 -0.0256261 13.1789 TIMING: 66000 CPU: 173.08, 0.00282358/step Wall: 173.08, 0.00282358/step, 0.340398 hours remaining, 201.312500 MB of memory in use. ENERGY: 66000 623.0404 1849.1263 1873.2440 106.5459 -212945.1417 18115.3984 118.9669 0.0000 34641.5160 -155617.3037 299.8943 -190258.8197 -155516.8101 299.0471 -84.7240 -54.0433 562553.1570 -2.2760 -2.3122 PRESSURE: 67000 -211.04 -41.6534 -120.642 67.207 -132.124 -102.752 -105.506 -29.2148 -60.8956 GPRESSURE: 67000 -160.024 -35.235 -106.138 48.708 -117.903 -5.31615 -123.861 -42.3972 -35.5679 PRESSAVG: 67000 -32.8314 -2.82407 -5.88288 34.614 22.8844 -33.5751 58.1287 -15.5725 7.06676 GPRESSAVG: 67000 -32.9871 -2.8984 -6.19605 34.7273 22.9733 -33.2602 58.4169 -15.2678 7.11941 TIMING: 67000 CPU: 175.66, 0.00257983/step Wall: 175.66, 0.00257983/step, 0.310297 hours remaining, 201.312500 MB of memory in use. ENERGY: 67000 625.3356 1881.5472 1890.0088 106.4425 -212577.2843 17919.3640 106.1102 0.0000 34571.7548 -155476.7211 299.2903 -190048.4758 -155385.9640 299.3362 -134.6866 -104.4984 560696.9763 -0.9601 -0.9648 PRESSURE: 68000 -7.9091 -12.5209 -131.816 56.6588 -136.708 205.87 -118.01 183.414 -17.0543 GPRESSURE: 68000 50.4271 -20.5387 -147.455 0.0243181 -116.416 177.033 -66.2646 177.13 2.92272 PRESSAVG: 68000 23.9215 -15.1925 0.892534 -38.3076 1.72922 -3.5361 -11.4793 8.55651 -44.8766 GPRESSAVG: 68000 24.1898 -15.3395 1.08786 -38.3895 1.79315 -3.11142 -11.5406 8.2768 -45.1951 TIMING: 68000 CPU: 178.255, 0.0025947/step Wall: 178.255, 0.0025947/step, 0.311364 hours remaining, 201.312500 MB of memory in use. ENERGY: 68000 587.0641 1868.2988 1889.0289 101.2733 -212813.2653 18000.4989 129.5575 0.0000 34623.1291 -155614.4146 299.7351 -190237.5437 -155519.5160 299.5279 -53.8906 -21.0221 562134.0131 -6.4086 -6.4040 LDB: ============= START OF LOAD BALANCING ============== 199.84 LDB: ============== END OF LOAD BALANCING =============== 199.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 199.842 LDB: ============= START OF LOAD BALANCING ============== 200.104 LDB: Largest compute 5788 load 0.018109 is 15.1% of average load 0.119980 LDB: Average compute 0.001356 is 1.1% of average load 0.119980 LDB: TIME 200.108 LOAD: AVG 0.11998 MAX 0.170898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.824 MB LDB: TIME 200.108 LOAD: AVG 0.11998 MAX 0.170898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.027 MB LDB: TIME 200.108 LOAD: AVG 0.11998 MAX 0.170898 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.027 MB LDB: ============== END OF LOAD BALANCING =============== 200.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 200.114 PRESSURE: 69000 -316.359 -2.39616 -134.548 84.9504 23.8746 64.3448 -192.325 20.5466 116.867 GPRESSURE: 69000 -237.707 -45.173 -232.753 152.056 26.2955 -23.357 -198.823 48.8218 137.388 PRESSAVG: 69000 -7.38057 10.8595 17.206 12.2796 14.2236 42.5993 9.34292 41.8546 -9.82452 GPRESSAVG: 69000 -7.79882 10.7455 17.2491 11.8962 14.5955 42.3377 9.19572 41.684 -9.86413 TIMING: 69000 CPU: 180.879, 0.00262445/step Wall: 180.879, 0.00262445/step, 0.314205 hours remaining, 201.753906 MB of memory in use. ENERGY: 69000 618.3420 1864.2433 1888.2738 111.2812 -212979.3024 18145.1200 122.6871 0.0000 34304.4341 -155924.9208 296.9761 -190229.3550 -155826.7796 298.9861 -58.5394 -24.6743 562336.8603 -0.9938 -1.0225 PRESSURE: 70000 156.872 -17.6847 10.2761 -96.7558 20.5401 52.4357 -2.44423 103.143 140.279 GPRESSURE: 70000 173.894 -14.8363 -6.97924 -172.941 112.86 66.104 -14.641 84.3689 130.469 PRESSAVG: 70000 27.7016 2.78261 -8.06849 -22.5851 -43.1851 14.1418 24.7823 13.3126 -8.76869 GPRESSAVG: 70000 27.5754 2.7465 -7.97333 -22.4339 -42.9612 14.3175 24.9248 13.3046 -8.64932 TIMING: 70000 CPU: 183.468, 0.00258889/step Wall: 183.468, 0.00258889/step, 0.309228 hours remaining, 202.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 70000 633.3730 1842.0669 1899.3078 99.4236 -213042.0567 18273.9176 118.1841 0.0000 34537.5181 -155638.2656 298.9939 -190175.7838 -155539.9719 298.7601 105.8972 139.0743 561799.5259 -8.0841 -8.0117 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 -314.209 162.412 -97.3025 40.836 -230.203 -88.114 -82.9083 -113.803 -226.873 GPRESSURE: 71000 -239.174 143.508 -69.4759 43.9287 -182.563 -60.309 -132.158 -55.7709 -244.953 PRESSAVG: 71000 12.4817 -2.65567 -19.25 -15.1511 -11.9874 -13.1427 -54.094 -1.50028 23.0362 GPRESSAVG: 71000 12.8362 -2.66647 -18.9083 -14.7703 -11.9465 -13.3574 -54.2463 -1.77799 22.9067 TIMING: 71000 CPU: 186.756, 0.00328797/step Wall: 186.756, 0.00328797/step, 0.391816 hours remaining, 202.027344 MB of memory in use. ENERGY: 71000 587.5714 1903.9239 1869.8070 115.3912 -212361.0669 17873.4345 103.6858 0.0000 34755.4179 -155151.8351 300.8803 -189907.2531 -155053.8904 299.9632 -257.0951 -222.2299 564302.4294 7.8435 7.9321 PRESSURE: 72000 1.94865 54.4436 28.2687 21.7921 -389.194 86.4664 -136.497 56.1937 -258.679 GPRESSURE: 72000 9.75544 131.452 12.207 3.4976 -342.75 45.8536 -141.072 139.929 -233.763 PRESSAVG: 72000 21.8067 -9.7511 5.67458 34.479 0.12301 -2.93452 15.9277 -21.588 -37.6395 GPRESSAVG: 72000 21.9545 -9.18259 5.76516 33.67 0.161598 -3.32617 16.0742 -21.2337 -37.482 TIMING: 72000 CPU: 189.349, 0.00259263/step Wall: 189.349, 0.00259263/step, 0.308235 hours remaining, 202.027344 MB of memory in use. ENERGY: 72000 661.6204 1880.2612 1908.1987 100.4971 -212118.1829 17616.3775 120.2176 0.0000 34667.1717 -155163.8388 300.1164 -189831.0105 -155065.7228 300.1567 -215.3080 -188.9191 563019.3252 -5.2366 -5.1220 LDB: ============= START OF LOAD BALANCING ============== 210.933 LDB: ============== END OF LOAD BALANCING =============== 210.933 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 210.934 LDB: ============= START OF LOAD BALANCING ============== 211.193 LDB: Largest compute 5788 load 0.018295 is 15.2% of average load 0.120060 LDB: Average compute 0.001357 is 1.1% of average load 0.120060 LDB: TIME 211.196 LOAD: AVG 0.12006 MAX 0.170353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.719 MB LDB: TIME 211.196 LOAD: AVG 0.12006 MAX 0.170353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.922 MB LDB: TIME 211.197 LOAD: AVG 0.12006 MAX 0.170353 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.922 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 211.198 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 211.203 PRESSURE: 73000 67.4532 -100.695 111.138 -131.957 -64.1812 -207.675 213.025 -177.798 -195.955 GPRESSURE: 73000 142.714 -138.691 101.996 -30.2505 -61.6259 -226.742 137.614 -169.728 -160.018 PRESSAVG: 73000 -4.67945 13.3048 -28.9213 10.0709 -16.8931 -35.901 -31.5417 -5.31505 24.6644 GPRESSAVG: 73000 -4.71621 13.166 -29.0883 10.6144 -17.0475 -35.8664 -31.7368 -5.30167 24.7231 TIMING: 73000 CPU: 191.942, 0.00259313/step Wall: 191.942, 0.00259313/step, 0.307574 hours remaining, 202.171875 MB of memory in use. ENERGY: 73000 594.7715 1827.3569 1868.0399 98.9488 -212638.9246 18139.0894 117.9944 0.0000 34736.5013 -155256.2224 300.7166 -189992.7236 -155156.3179 299.8674 -64.2278 -26.3099 563311.3716 1.0306 0.9865 PRESSURE: 74000 16.5989 -134.609 44.0761 -14.0623 -376.734 63.33 -41.8466 40.9618 170.395 GPRESSURE: 74000 30.7516 -118.695 64.0731 -7.28112 -350.534 76.2665 -45.9923 115.714 219.518 PRESSAVG: 74000 10.064 1.52877 4.57188 -18.4525 13.1663 -18.1293 30.9862 -12.4323 -12.5105 GPRESSAVG: 74000 10.1213 1.27787 4.48055 -18.5361 13.3856 -18.7277 31.5091 -12.0998 -12.7104 TIMING: 74000 CPU: 194.523, 0.00258132/step Wall: 194.523, 0.00258132/step, 0.305456 hours remaining, 202.429688 MB of memory in use. ENERGY: 74000 631.9520 1846.8138 1891.1111 110.5751 -212753.8449 18196.2932 115.5709 0.0000 34585.5159 -155376.0129 299.4095 -189961.5287 -155285.9436 300.2623 -63.2466 -33.4215 563145.7610 3.5733 3.5988 PRESSURE: 75000 162.068 -33.2196 64.2262 10.033 -200.277 -5.0954 22.128 53.4882 -134.791 GPRESSURE: 75000 171.648 -60.2203 -30.0027 83.0415 -147.017 26.4101 28.5211 49.2581 -99.8755 PRESSAVG: 75000 17.621 -9.24072 22.5585 -2.66855 -19.6746 9.95894 9.42014 3.71059 0.323451 GPRESSAVG: 75000 17.0818 -9.58711 22.6037 -2.61724 -19.2686 10.3811 9.05533 3.51773 0.455359 TIMING: 75000 CPU: 197.121, 0.00259813/step Wall: 197.121, 0.00259813/step, 0.306724 hours remaining, 202.429688 MB of memory in use. ENERGY: 75000 601.3437 1887.4521 1920.2036 119.5236 -212634.5370 18005.4541 129.5149 0.0000 34666.5095 -155304.5356 300.1106 -189971.0451 -155214.6255 299.6643 -57.6668 -25.0816 562495.0278 -0.5767 -0.5771 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 75000 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: 76000 -87.7383 110.48 -60.5759 133.602 212.846 218.602 -57.0395 215.733 176.917 GPRESSURE: 76000 32.6486 -6.89499 -6.42167 200.129 181.55 149.679 -108.47 272.607 199.706 PRESSAVG: 76000 -10.9858 18.8834 -27.9046 51.9871 -25.2604 -38.4373 -33.9897 -35.3041 30.4915 GPRESSAVG: 76000 -10.6272 19.0316 -27.7145 52.2424 -25.3172 -38.7453 -33.8966 -35.1069 30.3514 TIMING: 76000 CPU: 199.73, 0.00260915/step Wall: 199.73, 0.00260915/step, 0.307299 hours remaining, 202.429688 MB of memory in use. ENERGY: 76000 642.8679 1836.4881 1896.3808 92.2779 -212692.2497 18279.9226 117.4799 0.0000 34682.8852 -155143.9472 300.2524 -189826.8324 -155046.6156 300.4263 100.6747 137.9681 562381.3918 -1.9183 -1.8643 LDB: ============= START OF LOAD BALANCING ============== 221.315 LDB: ============== END OF LOAD BALANCING =============== 221.315 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 221.317 LDB: ============= START OF LOAD BALANCING ============== 221.58 LDB: Largest compute 5841 load 0.018559 is 15.5% of average load 0.120014 LDB: Average compute 0.001357 is 1.1% of average load 0.120014 LDB: TIME 221.584 LOAD: AVG 0.120014 MAX 0.169613 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.508 MB LDB: TIME 221.584 LOAD: AVG 0.120014 MAX 0.169613 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.711 MB LDB: TIME 221.584 LOAD: AVG 0.120014 MAX 0.169613 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.711 MB LDB: ============== END OF LOAD BALANCING =============== 221.586 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 221.591 PRESSURE: 77000 -37.6447 71.487 -120.469 -113.757 -249.888 13.616 -96.5939 53.7721 98.725 GPRESSURE: 77000 -22.7534 -9.09538 -124.749 -19.205 -155.004 -11.6236 -74.8612 79.4444 91.9023 PRESSAVG: 77000 30.6889 9.0303 -37.4279 -36.2637 -34.944 10.4683 -49.1205 -27.3873 -1.92881 GPRESSAVG: 77000 30.4585 9.08984 -37.546 -36.1151 -34.7822 10.5309 -49.2745 -27.8365 -1.78191 TIMING: 77000 CPU: 202.329, 0.00259854/step Wall: 202.329, 0.00259854/step, 0.305328 hours remaining, 201.824219 MB of memory in use. ENERGY: 77000 584.6619 1936.4242 1918.5198 107.6420 -212541.4734 18014.8549 123.2988 0.0000 34500.9465 -155355.1252 298.6773 -189856.0717 -155271.5363 300.3373 -62.9359 -28.6184 561262.1270 -2.0613 -2.0352 PRESSURE: 78000 -144.944 -2.67561 18.1021 25.1538 -56.7347 -203.462 105.113 -201.697 -39.9685 GPRESSURE: 78000 -81.7508 6.98603 111.24 -24.0672 -88.2412 -142.716 80.9495 -202.087 40.2821 PRESSAVG: 78000 -20.4075 -42.3937 9.51971 -40.1483 29.8805 1.54036 17.2267 10.0829 -9.60646 GPRESSAVG: 78000 -20.2307 -42.12 9.51322 -40.332 29.6806 1.56844 17.4554 10.2193 -9.32418 TIMING: 78000 CPU: 204.928, 0.00259932/step Wall: 204.928, 0.00259932/step, 0.304698 hours remaining, 202.027344 MB of memory in use. ENERGY: 78000 597.6060 1841.1788 1875.9994 96.5962 -212459.4424 18056.8695 113.6638 0.0000 34462.0467 -155415.4820 298.3406 -189877.5287 -155317.1720 299.8419 -80.5491 -43.2366 563160.6293 -0.0445 0.0419 PRESSURE: 79000 -204.285 -122.615 -110.84 32.0486 89.6005 26.7805 -148.094 36.3381 -36.7588 GPRESSURE: 79000 -137.136 -116.241 -31.2947 16.335 94.1421 4.18365 -117.932 129.713 -6.26914 PRESSAVG: 79000 -2.67175 9.34395 17.9442 -9.15487 4.36371 -25.4768 67.5166 -37.1938 -4.41744 GPRESSAVG: 79000 -2.66035 9.20275 17.8531 -9.13088 4.38015 -25.1645 67.4315 -37.4376 -4.35727 TIMING: 79000 CPU: 207.512, 0.00258363/step Wall: 207.512, 0.00258363/step, 0.302141 hours remaining, 202.027344 MB of memory in use. ENERGY: 79000 616.4677 1940.6280 1869.6455 97.4959 -213400.3925 18296.0175 110.4098 0.0000 34565.4951 -155904.2330 299.2361 -190469.7282 -155808.5501 299.2289 -50.4812 -16.4209 561598.4830 -0.9085 -0.8792 PRESSURE: 80000 8.38902 104.861 -7.88791 97.9133 -21.7547 62.2207 -152.367 72.1521 171.381 GPRESSURE: 80000 -13.9564 97.2194 40.7719 167.211 42.881 41.8931 -160.774 63.436 229.628 PRESSAVG: 80000 36.2292 24.9914 11.7412 66.599 -8.97602 -14.1774 12.3864 -16.6135 -13.6683 GPRESSAVG: 80000 36.1052 25.4134 12.3521 66.6318 -8.8974 -14.5599 12.1992 -16.8245 -13.6991 TIMING: 80000 CPU: 210.107, 0.0025955/step Wall: 210.107, 0.0025955/step, 0.302809 hours remaining, 202.027344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 80000 615.9949 1847.9807 1875.1157 115.4667 -212863.9446 18175.8977 116.4752 0.0000 34413.2896 -155703.7241 297.9185 -190117.0137 -155607.4341 298.6326 52.6719 86.1841 562557.1183 4.5283 4.5029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 80000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 80000 WRITING COORDINATES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 80000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 231.717 LDB: ============== END OF LOAD BALANCING =============== 231.717 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 231.718 LDB: ============= START OF LOAD BALANCING ============== 231.979 LDB: Largest compute 5788 load 0.018133 is 15.1% of average load 0.120068 LDB: Average compute 0.001355 is 1.1% of average load 0.120068 LDB: TIME 231.983 LOAD: AVG 0.120068 MAX 0.171526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.879 MB LDB: TIME 231.983 LOAD: AVG 0.120068 MAX 0.171526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.879 MB LDB: TIME 231.983 LOAD: AVG 0.120068 MAX 0.171526 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.879 MB LDB: ============== END OF LOAD BALANCING =============== 231.985 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 231.989 PRESSURE: 81000 -43.4531 153.761 -12.3398 207.292 -154.224 -94.5889 -140.989 -54.6191 25.869 GPRESSURE: 81000 -50.9807 133.246 -81.845 201.227 -122.657 -104.665 -93.6608 -32.7632 105.04 PRESSAVG: 81000 -8.98544 20.9307 -36.949 -0.462131 -6.93652 10.2215 -11.9611 39.2632 14.7847 GPRESSAVG: 81000 -8.90787 20.7685 -37.5746 -0.627013 -6.99473 10.2068 -11.5036 39.7439 14.9322 TIMING: 81000 CPU: 212.736, 0.00262876/step Wall: 212.736, 0.00262876/step, 0.305959 hours remaining, 202.339844 MB of memory in use. ENERGY: 81000 636.6588 1872.5321 1854.5222 100.8105 -212832.3291 18115.8540 122.4072 0.0000 34439.0119 -155690.5325 298.1412 -190129.5444 -155589.1289 298.0079 -57.2694 -22.8660 561520.7773 -0.3791 -0.3235 PRESSURE: 82000 -17.6685 -126.225 -8.37151 -141.065 103.416 -34.2153 125.345 -23.2337 290.803 GPRESSURE: 82000 28.0111 -160.522 41.0236 -83.8789 119.638 -42.2384 137.1 -17.8246 333.981 PRESSAVG: 82000 -16.7462 5.15154 8.7851 12.9836 -4.09124 12.7528 24.5442 0.644707 20.7191 GPRESSAVG: 82000 -16.6646 4.90233 8.41903 12.8272 -3.93545 12.7296 25.12 0.156144 20.4367 TIMING: 82000 CPU: 215.315, 0.00257935/step Wall: 215.315, 0.00257935/step, 0.299491 hours remaining, 202.339844 MB of memory in use. ENERGY: 82000 635.6639 1882.2375 1903.8545 94.5529 -213462.1885 18390.4945 123.4764 0.0000 34810.7232 -155621.1856 301.3591 -190431.9088 -155527.1760 299.3251 125.5169 160.5433 560770.4540 -0.0395 -0.0544 PRESSURE: 83000 184.74 -61.9307 -61.6666 35.1516 318.99 -10.6179 -91.84 -19.091 243.793 GPRESSURE: 83000 181.672 -59.603 -97.0943 61.9166 367.661 32.2066 -147.877 48.2935 301.069 PRESSAVG: 83000 -2.42616 19.9528 -24.5148 42.8268 -4.56222 2.6807 -51.4315 0.373392 16.6371 GPRESSAVG: 83000 -2.60382 20.2126 -24.2289 43.054 -4.6843 2.86639 -51.8147 0.526511 16.959 TIMING: 83000 CPU: 217.895, 0.0025797/step Wall: 217.895, 0.0025797/step, 0.298815 hours remaining, 202.339844 MB of memory in use. ENERGY: 83000 617.6457 1811.0772 1879.1419 106.7952 -213118.6350 18486.5842 117.6387 0.0000 34563.0245 -155536.7276 299.2148 -190099.7521 -155448.4745 299.6700 249.1743 283.4674 560411.3586 3.2162 3.2236 PRESSURE: 84000 112.548 195.74 -55.8327 205.789 -6.51254 -3.5304 -114.903 -55.3608 -9.30325 GPRESSURE: 84000 112.164 194.327 5.88195 171.052 125.297 14.6868 -152.967 -31.9184 -24.9749 PRESSAVG: 84000 4.16471 -7.37567 -25.3239 2.28607 -24.6043 19.8459 -16.1162 9.24801 21.6063 GPRESSAVG: 84000 4.22245 -7.82359 -24.9482 2.54158 -24.3787 19.4699 -16.4303 9.2365 21.4703 TIMING: 84000 CPU: 220.503, 0.00260795/step Wall: 220.503, 0.00260795/step, 0.301363 hours remaining, 202.355469 MB of memory in use. ENERGY: 84000 604.8684 1862.4771 1907.1812 106.6068 -212826.2075 18224.4681 116.4216 0.0000 34518.6649 -155485.5192 298.8307 -190004.1841 -155391.7292 299.6345 32.2440 70.8285 560861.7352 0.3889 0.4380 LDB: ============= START OF LOAD BALANCING ============== 242.094 LDB: ============== END OF LOAD BALANCING =============== 242.094 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 242.096 LDB: ============= START OF LOAD BALANCING ============== 242.356 LDB: Largest compute 5788 load 0.018574 is 15.5% of average load 0.120129 LDB: Average compute 0.001355 is 1.1% of average load 0.120129 LDB: TIME 242.36 LOAD: AVG 0.120129 MAX 0.170872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.176 MB LDB: TIME 242.36 LOAD: AVG 0.120129 MAX 0.170872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.176 MB LDB: TIME 242.36 LOAD: AVG 0.120129 MAX 0.170872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.176 MB LDB: ============== END OF LOAD BALANCING =============== 242.362 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 242.366 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 85000 WRITING COORDINATES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 85000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 85000 187.99 77.1678 27.6135 77.1787 71.9805 -100.589 -130.581 -111.658 135.179 GPRESSURE: 85000 222.994 152.249 17.4829 33.1946 103.631 -43.5002 -140.717 -67.9081 164.613 PRESSAVG: 85000 -4.55286 -4.39433 -35.1697 41.6428 -33.7185 -8.77022 -6.03996 -29.5115 22.2102 GPRESSAVG: 85000 -4.35754 -3.72829 -35.0979 41.2575 -33.8229 -8.8586 -6.29518 -29.6521 22.1262 TIMING: 85000 CPU: 224.175, 0.00367221/step Wall: 224.175, 0.00367221/step, 0.423325 hours remaining, 203.363281 MB of memory in use. ENERGY: 85000 640.1303 1882.2157 1874.6928 104.6459 -213168.3381 18274.2026 112.8810 0.0000 34513.1230 -155766.4468 298.7828 -190279.5698 -155671.8012 299.6527 131.7167 163.7461 561195.6901 -5.3537 -5.3514 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 85000 PRESSURE: 86000 -155.299 -19.7604 0.220503 230.655 -161.704 32.4189 -85.2319 40.2947 -523.5 GPRESSURE: 86000 -86.9326 -39.4681 -1.0679 198.712 -134.086 78.5143 -111.724 5.08577 -524.217 PRESSAVG: 86000 -38.858 -6.28808 5.08078 11.4559 1.04428 11.5122 -15.3057 -20.2092 52.8577 GPRESSAVG: 86000 -38.5578 -6.52754 4.92663 11.4635 0.878811 11.6192 -15.1952 -20.3087 52.7977 TIMING: 86000 CPU: 226.766, 0.00259101/step Wall: 226.766, 0.00259101/step, 0.297966 hours remaining, 203.363281 MB of memory in use. ENERGY: 86000 630.4226 1901.3583 1874.6428 106.9711 -212573.9378 17822.6897 129.1622 0.0000 34402.8126 -155705.8784 297.8278 -190108.6911 -155604.8070 298.7350 -280.1677 -248.4118 560630.7118 5.0147 5.0396 PRESSURE: 87000 233.351 15.4265 -13.1549 187.343 243.74 170.868 47.9445 185.486 142.879 GPRESSURE: 87000 201.065 -43.5611 62.6757 190.743 284.606 158.45 -36.798 167.976 211.279 PRESSAVG: 87000 -11.6676 4.60504 -26.5255 22.569 19.8396 -22.0838 -39.5787 -7.68038 16.7059 GPRESSAVG: 87000 -11.9486 4.31278 -26.3599 22.9303 19.9418 -21.2747 -39.7835 -7.97013 16.7856 TIMING: 87000 CPU: 229.359, 0.00259273/step Wall: 229.359, 0.00259273/step, 0.297444 hours remaining, 203.363281 MB of memory in use. ENERGY: 87000 620.6393 1849.7077 1867.7389 106.0100 -213218.4995 18178.1236 123.1951 0.0000 34493.2547 -155979.8302 298.6108 -190473.0850 -155889.1322 298.3111 206.6565 232.3165 560567.2402 8.2926 8.2596 PRESSURE: 88000 -244.154 165.153 61.2791 25.2611 -36.8724 -99.9778 -63.3708 -77.9304 50.3224 GPRESSURE: 88000 -133.947 247.165 43.7039 -45.7232 -43.3812 -109.807 -78.126 -77.3797 40.313 PRESSAVG: 88000 -3.75536 -34.1472 -14.7444 -29.1382 -10.5361 6.44379 -14.8423 14.1018 23.4292 GPRESSAVG: 88000 -3.68117 -34.246 -14.7257 -29.4659 -10.5741 6.01452 -14.5769 14.2706 23.4547 TIMING: 88000 CPU: 231.952, 0.002593/step Wall: 231.952, 0.002593/step, 0.296755 hours remaining, 203.433594 MB of memory in use. ENERGY: 88000 618.1644 1877.5954 1876.9040 97.5262 -212767.9545 18105.8369 115.4926 0.0000 34480.5694 -155595.8656 298.5009 -190076.4350 -155503.4702 298.8556 -76.9012 -45.6719 563063.5530 3.0459 3.0664 LDB: ============= START OF LOAD BALANCING ============== 253.54 LDB: ============== END OF LOAD BALANCING =============== 253.54 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 253.542 LDB: ============= START OF LOAD BALANCING ============== 253.809 LDB: Largest compute 5788 load 0.018504 is 15.4% of average load 0.120065 LDB: Average compute 0.001356 is 1.1% of average load 0.120065 LDB: TIME 253.813 LOAD: AVG 0.120065 MAX 0.171801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.516 MB LDB: TIME 253.813 LOAD: AVG 0.120065 MAX 0.171801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.535 MB LDB: TIME 253.813 LOAD: AVG 0.120065 MAX 0.171801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.535 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 253.815 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 253.82 PRESSURE: 89000 130.728 -54.4826 179.69 -75.8753 75.187 84.567 238.951 69.0753 -65.1836 GPRESSURE: 89000 190.348 -59.5117 241.67 -47.6777 79.7436 65.7648 222.524 109.266 -18.255 PRESSAVG: 89000 -5.96298 -15.5251 -2.55734 -41.3151 -16.2646 12.4185 -6.51878 -8.5984 14.0051 GPRESSAVG: 89000 -6.13162 -15.5211 -2.59652 -41.4438 -16.1097 12.3912 -6.55772 -8.21492 14.0974 TIMING: 89000 CPU: 234.571, 0.00261855/step Wall: 234.571, 0.00261855/step, 0.298952 hours remaining, 203.417969 MB of memory in use. ENERGY: 89000 588.0340 1827.7016 1865.3541 107.7360 -212985.5137 18330.7297 121.5946 0.0000 34571.3455 -155573.0183 299.2868 -190144.3638 -155469.0461 298.7888 46.9106 83.9456 562141.8103 -2.7408 -2.7146 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 90000 WRITING COORDINATES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART COORDINATES PRESSURE: 90000 251.869 107.649 -26.2588 159.47 44.2578 91.5856 49.8031 90.2706 -125.214 GPRESSURE: 90000 332.937 100.537 -15.8859 128.448 74.7868 50.4517 60.1674 133.143 -142.786 PRESSAVG: 90000 -2.0445 7.20319 32.1441 16.9822 21.7109 -15.1882 46.8179 -12.6435 -0.0363213 GPRESSAVG: 90000 -1.92831 7.34688 32.1515 16.7068 21.6526 -15.0574 46.961 -13.2244 -0.161856 TIMING: 90000 CPU: 237.165, 0.00259483/step Wall: 237.165, 0.00259483/step, 0.295522 hours remaining, 203.621094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 90000 641.4098 1855.0903 1880.4496 108.1478 -213186.1318 18347.8372 123.7921 0.0000 34845.1521 -155384.2529 301.6572 -190229.4051 -155291.4129 299.3507 56.9711 88.3123 562030.6185 6.5434 6.5208 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 90000 WRITING VELOCITIES TO RESTART FILE AT STEP 90000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 91000 -204.484 -59.2462 38.6126 -63.6947 -64.9309 -119.281 20.6213 -155.223 74.3865 GPRESSURE: 91000 -150.69 -129.17 61.8363 -92.5364 -42.2074 -96.1632 1.60163 -186.516 82.4662 PRESSAVG: 91000 48.9983 6.06199 -14.9144 17.8711 3.10226 -6.19037 -9.81703 -5.08173 -43.934 GPRESSAVG: 91000 49.1066 6.07261 -14.6469 17.8058 3.09543 -6.8011 -9.85217 -4.51257 -44.0017 TIMING: 91000 CPU: 239.763, 0.00259747/step Wall: 239.763, 0.00259747/step, 0.295102 hours remaining, 203.621094 MB of memory in use. ENERGY: 91000 601.6237 1843.6370 1871.4068 99.7016 -212555.3124 18059.2076 118.1880 0.0000 34658.1672 -155303.3805 300.0384 -189961.5478 -155213.0372 299.5323 -65.0094 -36.8105 563705.3006 2.7222 2.7334 PRESSURE: 92000 298.035 59.9615 -167.741 -46.1456 108.39 -59.6429 -152.992 -106.969 -279.894 GPRESSURE: 92000 266.366 62.4685 -156.287 -9.74094 190.967 -16.3139 -120.093 6.6766 -229.29 PRESSAVG: 92000 -10.2773 -30.5114 -3.38543 -34.1354 10.0863 -4.15667 -4.22245 -18.6795 2.40098 GPRESSAVG: 92000 -10.1944 -30.8505 -3.16713 -33.648 9.96468 -3.53977 -4.42346 -19.1741 2.28992 TIMING: 92000 CPU: 242.349, 0.00258571/step Wall: 242.349, 0.00258571/step, 0.293047 hours remaining, 203.621094 MB of memory in use. ENERGY: 92000 596.8666 1840.1175 1902.8982 126.0397 -212686.7525 18193.6514 116.0896 0.0000 34547.0034 -155364.0861 299.0761 -189911.0894 -155279.8514 299.7284 42.1770 76.0141 562565.4617 0.7367 0.6867 LDB: ============= START OF LOAD BALANCING ============== 263.931 LDB: ============== END OF LOAD BALANCING =============== 263.931 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 263.932 LDB: ============= START OF LOAD BALANCING ============== 264.192 LDB: Largest compute 5788 load 0.017934 is 14.9% of average load 0.120123 LDB: Average compute 0.001356 is 1.1% of average load 0.120123 LDB: TIME 264.195 LOAD: AVG 0.120123 MAX 0.172152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.152 MB LDB: TIME 264.196 LOAD: AVG 0.120123 MAX 0.172152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.152 MB LDB: TIME 264.196 LOAD: AVG 0.120123 MAX 0.172152 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 264.198 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 264.202 PRESSURE: 93000 23.1268 131.212 -7.88866 90.4166 -2.93864 149.473 -35.7906 112.6 -128.862 GPRESSURE: 93000 54.6145 78.9112 -1.5296 62.8037 55.443 76.9861 -57.3271 105.694 -113.004 PRESSAVG: 93000 20.6798 15.8783 29.7104 6.80188 -9.25179 37.6253 37.2678 13.0172 -16.227 GPRESSAVG: 93000 20.4639 15.883 29.4082 6.72186 -8.91578 37.3075 37.3509 13.7248 -16.3524 TIMING: 93000 CPU: 244.943, 0.0025946/step Wall: 244.943, 0.0025946/step, 0.293334 hours remaining, 203.300781 MB of memory in use. ENERGY: 93000 660.0311 1833.5145 1899.4069 114.7099 -213051.6941 18361.8835 110.6946 0.0000 34759.6131 -155311.8406 300.9166 -190071.4537 -155215.9324 299.9211 -36.2247 -0.9822 562177.0221 -1.5997 -1.6014 PRESSURE: 94000 327.03 -47.3749 -110.11 138.145 287.435 -199.453 -171.908 -180.527 208.872 GPRESSURE: 94000 374.691 -92.8146 -36.8886 126.923 297.679 -173.415 -234.717 -210.209 261.013 PRESSAVG: 94000 -35.8367 -48.348 -20.891 -46.398 7.54578 -0.123253 4.87725 16.2757 24.4863 GPRESSAVG: 94000 -35.8856 -48.0613 -20.7996 -46.1213 7.38672 -0.210737 4.67402 16.1529 24.5727 TIMING: 94000 CPU: 247.531, 0.00258828/step Wall: 247.531, 0.00258828/step, 0.2919 hours remaining, 203.503906 MB of memory in use. ENERGY: 94000 599.8475 1819.7089 1868.2031 101.0523 -213224.7673 18716.4809 115.7483 0.0000 34445.0567 -155558.6697 298.1935 -190003.7264 -155466.0416 299.4871 274.4455 311.1278 562405.6013 -1.2682 -1.3087 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: 95000 30.8815 23.3499 65.6243 6.40463 -13.6806 16.4809 135.975 -4.22931 -71.5232 GPRESSURE: 95000 82.7639 -68.8614 110.434 83.5559 -11.0808 -55.7935 114.063 2.36451 -23.6274 PRESSAVG: 95000 58.4514 -5.71933 8.06829 59.65 -54.2879 7.67977 10.648 10.0899 5.20153 GPRESSAVG: 95000 58.3927 -5.77461 7.98367 59.6678 -54.2123 7.57678 10.514 10.0151 5.14326 TIMING: 95000 CPU: 250.146, 0.00261495/step Wall: 250.146, 0.00261495/step, 0.294182 hours remaining, 203.503906 MB of memory in use. ENERGY: 95000 648.1117 1843.5420 1870.1798 99.8911 -212788.1929 18145.4263 116.4320 0.0000 34434.5093 -155630.1007 298.1022 -190064.6100 -155533.4667 299.1837 -18.1074 16.0186 562137.1154 3.1217 3.1079 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 95000 PRESSURE: 96000 16.9083 -97.1859 -9.83705 134.768 -239.3 -96.9556 -87.6307 -56.9912 116.826 GPRESSURE: 96000 120.112 -161.495 -9.07061 102.007 -258.994 -190.341 -155.878 -40.7595 133.612 PRESSAVG: 96000 -20.6321 5.45399 -8.89453 12.7905 -0.720126 -3.10179 -34.0433 -15.7934 14.8251 GPRESSAVG: 96000 -20.3208 5.13915 -8.77577 12.7759 -0.63343 -3.20619 -34.1467 -15.9219 14.5914 TIMING: 96000 CPU: 252.745, 0.00259862/step Wall: 252.745, 0.00259862/step, 0.291623 hours remaining, 203.503906 MB of memory in use. ENERGY: 96000 607.4006 1834.3920 1879.3609 107.1534 -212757.9992 18071.1472 119.4368 0.0000 34708.9491 -155430.1592 300.4780 -190139.1083 -155334.6842 299.1744 -35.1884 -1.7570 562692.5074 -2.1757 -2.1209 LDB: ============= START OF LOAD BALANCING ============== 274.331 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 274.331 LDB: =============== DONE WITH MIGRATION ================ 274.332 LDB: ============= START OF LOAD BALANCING ============== 274.592 LDB: Largest compute 5788 load 0.018298 is 15.2% of average load 0.120120 LDB: Average compute 0.001356 is 1.1% of average load 0.120120 LDB: TIME 274.596 LOAD: AVG 0.12012 MAX 0.172517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.52 MB LDB: TIME 274.596 LOAD: AVG 0.12012 MAX 0.172517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.52 MB LDB: TIME 274.596 LOAD: AVG 0.12012 MAX 0.172517 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.52 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 274.598 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 274.603 PRESSURE: 97000 12.9785 -93.3213 -210.566 -29.2085 -40.9644 -34.9756 -55.4175 -52.9189 23.4176 GPRESSURE: 97000 -35.5066 -52.3303 -201.104 -66.3901 26.4187 -13.0479 -9.84714 -102.331 116.227 PRESSAVG: 97000 2.76402 -13.2463 -18.7982 -34.7051 11.8137 -1.79985 -4.83467 3.87444 -0.635605 GPRESSAVG: 97000 2.47374 -12.8211 -18.912 -34.9577 11.8116 -2.13984 -4.92258 4.17978 -0.310218 TIMING: 97000 CPU: 255.353, 0.00260793/step Wall: 255.353, 0.00260793/step, 0.291944 hours remaining, 203.160156 MB of memory in use. ENERGY: 97000 612.5734 1864.4904 1871.9087 108.1622 -213121.7650 18190.9196 110.3559 0.0000 34810.2866 -155553.0680 301.3553 -190363.3546 -155453.7865 299.1180 -1.5228 35.7130 560342.5159 4.6474 4.6584 PRESSURE: 98000 -113.333 25.2731 53.3411 -8.75719 93.9609 145.386 104.22 134.296 53.0871 GPRESSURE: 98000 -56.4651 73.2642 191.404 10.5723 112.357 136.199 73.0336 108.342 73.8334 PRESSAVG: 98000 8.47017 6.99581 47.1888 10.6697 -4.78635 -9.91821 54.4318 -15.115 -5.65559 GPRESSAVG: 98000 8.72571 6.85692 47.3827 11.1659 -4.67575 -9.61214 54.1865 -15.1476 -5.89772 TIMING: 98000 CPU: 257.946, 0.00259299/step Wall: 257.946, 0.00259299/step, 0.289551 hours remaining, 203.558594 MB of memory in use. ENERGY: 98000 646.6134 1866.1944 1881.9368 111.0436 -213009.9111 18256.6929 109.0143 0.0000 34743.9782 -155394.4375 300.7813 -190138.4157 -155292.3887 300.1115 11.2383 43.2419 563383.2508 -0.6573 -0.6159 PRESSURE: 99000 -56.5143 97.8358 47.7737 56.591 -184.386 13.675 6.34171 -42.8821 -329.023 GPRESSURE: 99000 -46.2382 108.201 28.3048 115.056 -201.743 104.526 66.7511 -145.188 -232.127 PRESSAVG: 99000 16.1456 -2.68334 7.45701 8.52264 -39.5833 6.71429 34.615 -3.48091 -3.1235 GPRESSAVG: 99000 16.2253 -2.37182 7.1664 8.34259 -39.6835 6.91859 34.8968 -3.82329 -3.06953 TIMING: 99000 CPU: 260.543, 0.00259732/step Wall: 260.543, 0.00259732/step, 0.289313 hours remaining, 203.558594 MB of memory in use. ENERGY: 99000 584.0161 1901.1064 1876.5449 115.6757 -212347.4157 17673.8813 113.3490 0.0000 34345.2542 -155737.5879 297.3295 -190082.8422 -155645.0808 299.4659 -189.9743 -160.0362 563250.2660 -8.8537 -8.8426 PRESSURE: 100000 106.639 -96.3847 -79.5569 88.4968 5.08304 43.3749 23.0453 -12.3368 -528.158 GPRESSURE: 100000 104.569 -127.04 50.166 -17.6767 77.7348 16.7506 -79.0141 -16.4032 -496.658 PRESSAVG: 100000 7.16529 -15.8645 9.8374 -10.7065 10.645 17.5785 -20.5733 15.7121 -7.58243 GPRESSAVG: 100000 7.53274 -16.4048 10.0013 -10.8924 10.3993 17.4894 -20.4486 15.7959 -7.58954 TIMING: 100000 CPU: 263.141, 0.00259817/step Wall: 263.141, 0.00259817/step, 0.288685 hours remaining, 203.558594 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 100000 601.4974 1874.4124 1900.4060 105.0887 -212347.6653 17942.4906 124.5548 0.0000 34177.8619 -155621.3535 295.8804 -189799.2154 -155526.7679 298.6597 -138.8119 -104.7848 563910.3872 3.4093 3.4475 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 100000 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 LDB: ============= START OF LOAD BALANCING ============== 284.943 LDB: ============== END OF LOAD BALANCING =============== 284.943 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 284.944 LDB: ============= START OF LOAD BALANCING ============== 285.204 LDB: Largest compute 5788 load 0.018229 is 15.2% of average load 0.120219 LDB: Average compute 0.001357 is 1.1% of average load 0.120219 LDB: TIME 285.208 LOAD: AVG 0.120219 MAX 0.172301 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.629 MB LDB: TIME 285.208 LOAD: AVG 0.120219 MAX 0.172301 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.633 MB LDB: TIME 285.208 LOAD: AVG 0.120219 MAX 0.172301 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.633 MB LDB: ============== END OF LOAD BALANCING =============== 285.21 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 285.214 PRESSURE: 101000 -294.883 -193.752 -50.8737 -162.812 -62.7691 48.0879 28.2275 17.979 -259.19 GPRESSURE: 101000 -230.999 -141.622 -39.1479 -235.053 -41.8886 4.26724 42.5757 42.7483 -245.993 PRESSAVG: 101000 -14.9341 2.24525 -17.1047 -2.36351 -4.79673 6.51441 -6.54333 17.8592 22.9042 GPRESSAVG: 101000 -15.3482 2.55662 -17.3868 -2.70169 -4.70761 6.78726 -6.57645 17.7368 23.1833 TIMING: 101000 CPU: 265.97, 0.0028282/step Wall: 265.97, 0.0028282/step, 0.313459 hours remaining, 201.878906 MB of memory in use. ENERGY: 101000 628.3438 1856.6113 1868.2421 96.1689 -212543.6084 18028.3502 113.4215 0.0000 34350.0970 -155602.3735 297.3714 -189952.4705 -155505.6059 299.1255 -205.6139 -172.9601 563186.4806 1.0578 1.0425 PRESSURE: 102000 -20.4876 -44.727 -265.532 -131.182 203.305 -67.3659 -149.451 -19.6373 -72.2056 GPRESSURE: 102000 54.251 -44.9678 -263.562 -81.3182 217.665 -76.7293 -109.133 -31.5986 -56.7855 PRESSAVG: 102000 23.8646 -2.83306 -27.0573 7.76748 -11.6568 -17.1072 -25.5586 -21.7583 -5.01747 GPRESSAVG: 102000 23.8146 -3.2003 -26.7816 7.78322 -11.3666 -18.057 -25.9381 -21.1645 -5.2628 TIMING: 102000 CPU: 268.573, 0.00260379/step Wall: 268.573, 0.00260379/step, 0.287864 hours remaining, 201.878906 MB of memory in use. ENERGY: 102000 618.9261 1877.9136 1881.2420 109.0374 -212810.0082 18053.2033 115.2500 0.0000 34493.0934 -155661.3424 298.6094 -190154.4358 -155560.7633 299.2186 36.8705 71.7102 562189.4093 2.3968 2.3951 PRESSURE: 103000 -323.052 -21.8659 -36.0765 0.906769 -374.711 -36.7584 -126.735 -92.8467 -141.362 GPRESSURE: 103000 -328.601 -2.89817 -2.39623 -9.71248 -357.242 2.40894 -121.066 -106.244 -39.0481 PRESSAVG: 103000 -9.04472 -17.3926 -4.44776 17.344 16.796 14.6152 -8.41354 -8.2439 0.550075 GPRESSAVG: 103000 -9.15338 -17.4706 -4.6316 17.5008 16.6765 14.9768 -7.70734 -8.46143 0.614198 TIMING: 103000 CPU: 271.175, 0.00260161/step Wall: 271.175, 0.00260161/step, 0.286899 hours remaining, 201.878906 MB of memory in use. ENERGY: 103000 640.4002 1856.3622 1891.9876 105.1360 -212434.7650 17705.1384 108.9388 0.0000 34647.3616 -155479.4401 299.9449 -190126.8018 -155377.8677 299.3167 -279.7085 -241.6302 561963.2840 2.7671 2.7124 PRESSURE: 104000 83.1158 15.5649 -33.8749 -70.7535 272.414 56.0907 125.866 3.02143 294.194 GPRESSURE: 104000 136.959 25.3355 -114.786 -78.6914 372.413 53.0399 187.683 25.9196 235.022 PRESSAVG: 104000 -44.4948 -15.6585 -18.8844 -22.7261 18.1883 16.738 6.91506 1.36709 37.4136 GPRESSAVG: 104000 -44.6037 -15.6492 -18.7119 -22.2419 18.3788 16.9607 6.56677 1.23589 37.232 TIMING: 104000 CPU: 273.771, 0.00259551/step Wall: 273.771, 0.00259551/step, 0.285507 hours remaining, 201.878906 MB of memory in use. ENERGY: 104000 619.0938 1797.5181 1866.1333 113.1849 -213054.9097 18417.0574 121.2200 0.0000 34369.5503 -155751.1519 297.5398 -190120.7022 -155657.2629 299.4054 216.5745 248.1315 561245.9783 3.7024 3.6690 LDB: ============= START OF LOAD BALANCING ============== 295.354 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 295.354 LDB: =============== DONE WITH MIGRATION ================ 295.356 LDB: ============= START OF LOAD BALANCING ============== 295.615 LDB: Largest compute 5788 load 0.018598 is 15.5% of average load 0.120177 LDB: Average compute 0.001356 is 1.1% of average load 0.120177 LDB: TIME 295.618 LOAD: AVG 0.120177 MAX 0.172946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.676 MB LDB: TIME 295.619 LOAD: AVG 0.120177 MAX 0.172946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.789 MB LDB: TIME 295.619 LOAD: AVG 0.120177 MAX 0.172946 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.789 MB LDB: ============== END OF LOAD BALANCING =============== 295.621 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 295.625 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 -49.4252 90.2801 50.0944 143.092 7.23755 -106.195 -100.6 -35.6864 71.4269 GPRESSURE: 105000 -2.65801 -11.1952 110.993 117.18 14.4441 -130.283 -130.08 -26.5722 130.556 PRESSAVG: 105000 6.18891 -18.7812 1.72022 16.5666 20.9292 -32.523 -14.552 -25.0608 -18.8687 GPRESSAVG: 105000 6.18426 -18.9589 2.06007 16.3134 20.7851 -32.5125 -14.5796 -24.8971 -18.3517 TIMING: 105000 CPU: 276.539, 0.00276839/step Wall: 276.539, 0.00276839/step, 0.303754 hours remaining, 201.367188 MB of memory in use. ENERGY: 105000 646.8459 1840.9899 1893.2053 111.7394 -213247.0171 18064.7264 120.8153 0.0000 34728.8954 -155839.7995 300.6507 -190568.6949 -155747.6532 298.6637 9.7464 47.4474 560962.4933 2.7498 2.8726 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 105000 PRESSURE: 106000 47.5423 69.2794 -94.3606 44.9487 -73.0358 -37.0391 -109.64 17.9887 -208.838 GPRESSURE: 106000 69.0909 124.844 -98.5676 122.667 -27.9124 -111.552 -101.551 94.8858 -188.137 PRESSAVG: 106000 -30.7861 -12.4315 -23.2563 23.8867 36.0894 -25.1943 -35.7272 -16.4555 2.39295 GPRESSAVG: 106000 -30.5709 -12.4328 -23.7081 23.7521 36.3559 -24.7504 -35.795 -16.5919 2.25311 TIMING: 106000 CPU: 279.127, 0.00258786/step Wall: 279.127, 0.00258786/step, 0.283227 hours remaining, 201.683594 MB of memory in use. ENERGY: 106000 590.0723 1818.0134 1899.7612 102.1606 -212474.0601 17909.1971 115.9941 0.0000 34423.8738 -155614.9876 298.0101 -190038.8614 -155517.1689 299.1382 -78.1104 -48.9863 563200.0017 2.5654 2.6794 PRESSURE: 107000 -122.742 43.8493 -84.8955 16.9955 -147.095 243.754 -3.71411 176.485 -60.0973 GPRESSURE: 107000 -68.6537 69.8359 -77.1947 6.0623 -101.213 293.096 -55.9556 100.593 -68.938 PRESSAVG: 107000 0.356718 16.8746 1.26048 22.4667 -35.7107 14.5436 -30.4924 30.692 24.3033 GPRESSAVG: 107000 0.235586 16.6128 0.916002 22.4578 -35.7981 13.9825 -30.2053 30.7855 24.5219 TIMING: 107000 CPU: 281.724, 0.00259688/step Wall: 281.724, 0.00259688/step, 0.283493 hours remaining, 201.683594 MB of memory in use. ENERGY: 107000 578.6779 1887.6846 1880.1647 114.5046 -212536.2901 17905.9107 119.9491 0.0000 34413.9670 -155635.4315 297.9244 -190049.3985 -155534.3722 299.4249 -109.9782 -79.6017 562904.5004 -3.6836 -3.6802 PRESSURE: 108000 -14.6595 31.7251 -109.658 96.499 53.5904 23.6151 -4.76725 21.2446 43.5729 GPRESSURE: 108000 18.3038 -12.2754 -72.079 96.766 76.2682 -41.9823 31.6332 132.146 77.077 PRESSAVG: 108000 39.0476 -7.65883 -9.05236 -11.0235 5.24264 1.55923 11.0914 -8.44132 -49.584 GPRESSAVG: 108000 39.2873 -7.67953 -8.91415 -10.6503 5.10013 1.53108 10.9087 -8.4131 -49.7151 TIMING: 108000 CPU: 284.321, 0.00259694/step Wall: 284.321, 0.00259694/step, 0.282777 hours remaining, 201.683594 MB of memory in use. ENERGY: 108000 637.4441 1850.5331 1872.5759 107.7766 -212788.0290 18150.0042 118.3899 0.0000 34537.8390 -155513.4662 298.9967 -190051.3052 -155410.2072 299.1997 27.5013 57.2163 561894.8823 -1.7646 -1.7759 LDB: ============= START OF LOAD BALANCING ============== 305.908 LDB: ============== END OF LOAD BALANCING =============== 305.908 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 305.91 LDB: ============= START OF LOAD BALANCING ============== 306.169 LDB: Largest compute 5788 load 0.018783 is 15.6% of average load 0.120197 LDB: Average compute 0.001355 is 1.1% of average load 0.120197 LDB: TIME 306.173 LOAD: AVG 0.120197 MAX 0.171948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.828 MB LDB: TIME 306.173 LOAD: AVG 0.120197 MAX 0.171948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.828 MB LDB: TIME 306.173 LOAD: AVG 0.120197 MAX 0.171948 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.828 MB LDB: ============== END OF LOAD BALANCING =============== 306.175 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 306.18 PRESSURE: 109000 -214.513 -48.5365 97.2802 -270.553 97.1762 108.688 186.451 -53.4556 -96.518 GPRESSURE: 109000 -139.401 5.72393 107.133 -350.849 75.6147 65.0799 154.605 -80.2218 -51.8309 PRESSAVG: 109000 5.24488 -13.0234 35.9049 -11.8524 -2.86593 -31.5606 61.1946 -21.5136 2.11319 GPRESSAVG: 109000 5.3775 -12.4633 35.5895 -12.343 -2.77233 -31.2845 61.4994 -21.5341 2.0683 TIMING: 109000 CPU: 286.945, 0.00262412/step Wall: 286.945, 0.00262412/step, 0.285009 hours remaining, 202.203125 MB of memory in use. ENERGY: 109000 629.1889 1856.4376 1877.8455 100.9796 -212859.4590 18009.9485 121.3911 0.0000 34450.6613 -155813.0066 298.2420 -190263.6679 -155710.5917 298.7148 -71.2851 -38.5392 561096.3861 1.4974 1.5578 PRESSURE: 110000 -329.506 -6.92073 128.783 -52.113 -230.096 79.6089 155.568 -42.8357 -58.5891 GPRESSURE: 110000 -236.223 39.2324 148.329 -96.1813 -285.686 -27.6953 109.562 -77.297 19.437 PRESSAVG: 110000 10.8241 -3.73887 -35.3272 -13.1674 -7.11059 0.346409 -24.8816 -15.7774 6.16812 GPRESSAVG: 110000 10.7962 -3.82196 -35.5479 -13.1474 -7.25513 0.0391993 -25.3533 -15.8492 6.35643 TIMING: 110000 CPU: 289.551, 0.00260664/step Wall: 289.551, 0.00260664/step, 0.282386 hours remaining, 202.289062 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: 110000 605.1647 1906.9190 1860.7460 91.1222 -212500.7135 17819.5033 117.4855 0.0000 34325.7024 -155774.0704 297.1602 -190099.7728 -155680.2599 298.5182 -206.0635 -167.4905 562331.8622 3.2939 3.2992 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 -242.163 233.929 -7.46313 49.5389 331.132 49.4964 53.1096 50.2136 -194.515 GPRESSURE: 111000 -225.906 267.213 17.8523 -14.385 342.931 73.6199 7.67667 -13.0559 -127.15 PRESSAVG: 111000 -2.15613 21.599 19.6491 -1.90259 -18.1919 10.1109 17.4979 8.12938 8.57381 GPRESSAVG: 111000 -2.07744 21.335 20.1035 -1.26124 -18.2537 10.3939 17.7021 7.77139 8.65871 TIMING: 111000 CPU: 292.162, 0.00261079/step Wall: 292.162, 0.00261079/step, 0.282111 hours remaining, 202.289062 MB of memory in use. ENERGY: 111000 643.9844 1884.6078 1878.1995 109.5479 -213321.2040 18363.6530 118.0935 0.0000 34567.0759 -155756.0420 299.2498 -190323.1179 -155660.2566 298.2968 -35.1821 -3.3749 562181.4545 -3.9247 -3.8908 PRESSURE: 112000 20.4891 -191.089 -10.9497 -106.428 139.958 -125.288 54.0085 -112.409 113.658 GPRESSURE: 112000 105.854 -234.759 8.52909 -105.001 148.532 -218.342 92.2172 -109.622 124.652 PRESSAVG: 112000 -1.95571 6.30134 1.26856 -42.6957 -15.2586 -6.79124 -7.23101 -26.0762 9.26595 GPRESSAVG: 112000 -2.0021 6.28044 1.10386 -42.8975 -15.0411 -7.05745 -7.00289 -26.1886 9.11389 TIMING: 112000 CPU: 294.749, 0.0025866/step Wall: 294.749, 0.0025866/step, 0.278778 hours remaining, 202.289062 MB of memory in use. ENERGY: 112000 624.7555 1842.4938 1875.1638 103.8878 -213035.7707 18319.9353 117.0753 0.0000 34648.3986 -155504.0606 299.9538 -190152.4592 -155407.5380 299.0589 91.3683 126.3459 561424.4568 -2.6494 -2.6431 LDB: ============= START OF LOAD BALANCING ============== 316.344 LDB: ============== END OF LOAD BALANCING =============== 316.344 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 316.345 LDB: ============= START OF LOAD BALANCING ============== 316.63 LDB: Largest compute 5788 load 0.018580 is 15.5% of average load 0.120174 LDB: Average compute 0.001358 is 1.1% of average load 0.120174 LDB: TIME 316.633 LOAD: AVG 0.120174 MAX 0.170626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.473 MB LDB: TIME 316.633 LOAD: AVG 0.120174 MAX 0.170626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.676 MB LDB: TIME 316.634 LOAD: AVG 0.120174 MAX 0.170626 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.676 MB LDB: ============== END OF LOAD BALANCING =============== 316.635 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 316.64 PRESSURE: 113000 207.918 18.0038 -10.603 -7.45758 99.2782 49.6825 -81.3733 90.4109 87.5278 GPRESSURE: 113000 232.414 112.731 -52.479 -4.73886 150.574 44.5268 -45.4786 24.061 119.03 PRESSAVG: 113000 5.90173 -8.33923 62.1005 -42.6643 -7.87909 20.2235 30.9358 28.8809 -20.0907 GPRESSAVG: 113000 5.49706 -7.72063 61.8851 -43.3014 -7.86304 20.5131 30.6071 28.6933 -19.7656 TIMING: 113000 CPU: 297.404, 0.00265514/step Wall: 297.404, 0.00265514/step, 0.285428 hours remaining, 201.902344 MB of memory in use. ENERGY: 113000 622.2782 1876.5118 1875.2952 108.3893 -212863.1965 18159.7435 123.6243 0.0000 34581.1273 -155516.2269 299.3715 -190097.3542 -155422.0399 299.2889 131.5748 167.3390 561968.5013 -7.3560 -7.3772 PRESSURE: 114000 -207.022 -68.0241 133.95 -62.5667 -174.949 103.404 284.796 80.681 -209.769 GPRESSURE: 114000 -123.304 -120.928 147.349 -97.1726 -171.24 150.648 255.004 89.9958 -190.66 PRESSAVG: 114000 -16.9827 10.4588 -0.522829 7.89816 4.70989 27.9871 -33.8277 37.9244 1.08668 GPRESSAVG: 114000 -16.6233 9.86167 -0.445617 8.01067 4.62922 27.4054 -33.5883 38.3088 0.775385 TIMING: 114000 CPU: 299.991, 0.00258692/step Wall: 299.991, 0.00258692/step, 0.277376 hours remaining, 201.957031 MB of memory in use. ENERGY: 114000 667.2311 1828.6616 1909.1580 107.3131 -212011.8178 17693.4627 123.9333 0.0000 34405.4088 -155276.6491 297.8503 -189682.0579 -155182.9312 299.7672 -197.2465 -161.7344 562630.8655 -3.7287 -3.7396 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: 115000 -73.776 -91.2114 51.4627 -132.98 -191.549 189.629 -2.00215 284.873 41.7767 GPRESSURE: 115000 -35.2351 -68.7513 78.6538 -115.813 -101.563 181.217 -61.1875 292.771 19.2031 PRESSAVG: 115000 10.4171 -3.25824 19.7469 -3.92318 1.40562 27.0645 30.9244 16.6143 -8.41113 GPRESSAVG: 115000 10.5887 -2.86262 19.6376 -4.09196 1.51662 27.7309 30.52 16.3106 -8.4662 TIMING: 115000 CPU: 302.759, 0.00276783/step Wall: 302.759, 0.00276783/step, 0.296004 hours remaining, 201.957031 MB of memory in use. ENERGY: 115000 631.8881 1883.5939 1871.6733 99.0950 -212718.9568 17861.4179 115.7397 0.0000 34686.6316 -155568.9173 300.2848 -190255.5489 -155476.7489 299.8599 -74.5161 -39.1983 561456.0901 1.1372 1.2130 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 115000 PRESSURE: 116000 242.552 -172.292 -17.436 -218.306 -131.144 -108.628 -54.0935 -87.3987 152.445 GPRESSURE: 116000 310.631 -217.378 99.0606 -213.491 -120.892 -26.1153 -70.5685 -114.004 165.951 PRESSAVG: 116000 28.2061 -24.1343 -25.1805 -30.1813 2.59335 -6.0821 1.97224 2.94823 -35.8261 GPRESSAVG: 116000 27.8502 -24.2476 -24.8709 -30.4216 2.68899 -6.2312 2.06646 2.82116 -35.9172 TIMING: 116000 CPU: 305.38, 0.00262182/step Wall: 305.38, 0.00262182/step, 0.279661 hours remaining, 201.957031 MB of memory in use. ENERGY: 116000 649.2079 1833.9490 1886.7921 102.7665 -212756.2711 18124.6038 108.5889 0.0000 34331.6611 -155718.7018 297.2118 -190050.3629 -155620.6691 298.9643 87.9507 118.5633 561218.4703 -1.6755 -1.7926 LDB: ============= START OF LOAD BALANCING ============== 326.964 LDB: ============== END OF LOAD BALANCING =============== 326.965 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 326.966 LDB: ============= START OF LOAD BALANCING ============== 327.235 LDB: Largest compute 5788 load 0.018108 is 15.1% of average load 0.120263 LDB: Average compute 0.001357 is 1.1% of average load 0.120263 LDB: TIME 327.239 LOAD: AVG 0.120263 MAX 0.172846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.656 MB LDB: TIME 327.239 LOAD: AVG 0.120263 MAX 0.172846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.859 MB LDB: TIME 327.239 LOAD: AVG 0.120263 MAX 0.172846 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.859 MB LDB: ============== END OF LOAD BALANCING =============== 327.241 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 327.247 PRESSURE: 117000 116.801 140.154 -209.687 5.26996 -170.278 194.16 -232.21 259.828 -151.277 GPRESSURE: 117000 101.535 85.528 -194.208 19.1746 -144.882 118.346 -190.218 205.438 -75.3575 PRESSAVG: 117000 -15.2076 -22.3672 -33.2453 -41.1189 6.8632 13.1559 -8.91066 6.65755 27.2212 GPRESSAVG: 117000 -15.2738 -22.1122 -33.2621 -41.3437 6.88471 12.9332 -8.78583 6.84596 27.1569 TIMING: 117000 CPU: 308.002, 0.0026215/step Wall: 308.002, 0.0026215/step, 0.278898 hours remaining, 200.496094 MB of memory in use. ENERGY: 117000 617.2084 1886.1134 1895.3030 94.0963 -213109.5299 18214.8373 119.7779 0.0000 34473.7522 -155808.4413 298.4419 -190282.1936 -155711.2498 298.4161 -68.2512 -39.5683 562876.3921 6.2923 6.2559 PRESSURE: 118000 -39.0266 -88.112 -167.014 -154.881 -538.338 12.307 -175.008 35.5415 -185.415 GPRESSURE: 118000 -14.4619 -40.813 -235.226 -186.599 -465.176 -16.1692 -151.102 69.3086 -190.492 PRESSAVG: 118000 -25.3794 -19.1791 -20.3984 -1.46375 8.12336 47.0925 -15.7301 38.6086 22.2028 GPRESSAVG: 118000 -25.3377 -19.3821 -20.1981 -1.13496 7.58048 47.2914 -15.7175 38.4664 22.7069 TIMING: 118000 CPU: 310.596, 0.00259385/step Wall: 310.596, 0.00259385/step, 0.275236 hours remaining, 200.496094 MB of memory in use. ENERGY: 118000 649.8743 1823.6417 1883.4737 105.6618 -213138.7232 18026.2804 120.4911 0.0000 34602.9926 -155926.3076 299.5608 -190529.3002 -155835.7374 298.0312 -254.2598 -223.3765 561309.1918 1.6489 1.6499 PRESSURE: 119000 36.9868 162.626 101.104 159.026 55.4459 6.88124 -7.75963 2.81479 206.221 GPRESSURE: 119000 60.4116 176.308 98.4481 130.475 147.968 -13.6939 30.7688 68.6101 180.584 PRESSAVG: 119000 -31.6368 17.095 -15.2024 -30.3153 5.68576 14.453 -24.3603 48.1942 35.5088 GPRESSAVG: 119000 -31.6487 17.7904 -15.1587 -30.488 5.8261 14.473 -24.4064 48.1985 35.1214 TIMING: 119000 CPU: 313.2, 0.00260451/step Wall: 313.2, 0.00260451/step, 0.275644 hours remaining, 200.496094 MB of memory in use. ENERGY: 119000 607.5733 1892.7286 1866.0572 101.3664 -213307.4598 18258.6952 117.3205 0.0000 34621.4075 -155842.3112 299.7202 -190463.7187 -155752.0797 298.7809 99.5514 129.6547 561842.2210 3.1859 3.0996 PRESSURE: 120000 -237.575 -183.231 -30.332 -185.292 -219.406 54.4744 -27.5123 90.7311 178.008 GPRESSURE: 120000 -217.391 -248.529 8.97674 -156.211 -145.37 49.0843 24.8355 32.2223 187.832 PRESSAVG: 120000 -0.356585 16.729 20.3926 35.7491 -7.7457 -11.6203 -21.955 -7.67372 19.0476 GPRESSAVG: 120000 -0.484894 16.2374 20.9231 36.029 -7.64274 -11.3179 -21.8676 -7.61715 18.9108 TIMING: 120000 CPU: 315.803, 0.00260293/step Wall: 315.803, 0.00260293/step, 0.274753 hours remaining, 200.496094 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 120000 578.1714 1901.4045 1911.2599 103.7791 -212646.6809 17919.0545 114.1994 0.0000 34479.9820 -155638.8300 298.4959 -190118.8120 -155535.2102 298.4987 -92.9911 -58.3097 561228.5239 3.6484 3.5944 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 ============== 337.408 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 337.408 LDB: =============== DONE WITH MIGRATION ================ 337.409 LDB: ============= START OF LOAD BALANCING ============== 337.669 LDB: Largest compute 5788 load 0.017642 is 14.7% of average load 0.120255 LDB: Average compute 0.001358 is 1.1% of average load 0.120255 LDB: TIME 337.673 LOAD: AVG 0.120255 MAX 0.168566 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.781 MB LDB: TIME 337.673 LOAD: AVG 0.120255 MAX 0.168566 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.984 MB LDB: TIME 337.673 LOAD: AVG 0.120255 MAX 0.168566 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.984 MB LDB: ============== END OF LOAD BALANCING =============== 337.675 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 337.679 PRESSURE: 121000 244.413 -130.246 100.827 -156.509 -51.5697 -32.1813 144.309 -26.8129 -48.1313 GPRESSURE: 121000 333.218 -170.815 17.8755 -162.07 -48.8976 -32.188 194.412 -131.291 -38.0454 PRESSAVG: 121000 13.0331 15.8177 23.5039 -9.11548 -26.8019 5.56776 12.2476 37.9177 14.8457 GPRESSAVG: 121000 13.3258 16.0487 22.9595 -9.70715 -26.9631 5.09212 12.4144 37.8116 14.7347 TIMING: 121000 CPU: 318.431, 0.00262806/step Wall: 318.431, 0.00262806/step, 0.276676 hours remaining, 201.832031 MB of memory in use. ENERGY: 121000 626.5268 1850.3371 1891.8593 105.7766 -213050.4403 18220.6426 127.5396 0.0000 34529.5615 -155698.1967 298.9251 -190227.7583 -155604.1684 298.6072 48.2374 82.0915 560953.2837 0.3590 0.3658 PRESSURE: 122000 1.26666 -73.0798 114.207 84.8627 86.3997 -31.0407 230.669 -32.4786 -214.543 GPRESSURE: 122000 22.7373 -108.136 150.296 136.157 126.384 -58.6532 150.215 49.2084 -165.77 PRESSAVG: 122000 30.812 -30.6535 3.62378 -37.2295 4.04985 -28.9452 5.39867 -5.61116 -36.1165 GPRESSAVG: 122000 30.6248 -30.9694 3.78532 -36.6302 4.0619 -28.635 5.40452 -5.43048 -36.1225 TIMING: 122000 CPU: 321.037, 0.00260552/step Wall: 321.037, 0.00260552/step, 0.273579 hours remaining, 202.035156 MB of memory in use. ENERGY: 122000 637.2379 1819.8538 1883.7493 118.5468 -212616.9117 18083.3190 130.6558 0.0000 34497.1383 -155446.4107 298.6444 -189943.5491 -155344.5936 298.8849 -42.2921 -5.5498 561764.2463 -0.4182 -0.4786 PRESSURE: 123000 -96.1541 -62.7422 177.291 -4.88938 172.004 -33.6715 157.891 -31.3391 -61.9526 GPRESSURE: 123000 -39.1388 -8.81279 201.024 1.19678 157.751 -23.1895 247.246 8.88075 -0.269371 PRESSAVG: 123000 -35.8903 28.0585 -8.70953 61.0081 29.1356 -5.056 -27.1315 -17.6732 14.9628 GPRESSAVG: 123000 -36.0282 27.6322 -8.59227 61.0077 29.2324 -5.14889 -26.7904 -17.6479 15.2128 TIMING: 123000 CPU: 323.651, 0.00261403/step Wall: 323.651, 0.00261403/step, 0.273747 hours remaining, 202.035156 MB of memory in use. ENERGY: 123000 610.9442 1868.8535 1894.4658 108.2239 -213116.8794 18357.1233 115.4089 0.0000 34488.0262 -155673.8337 298.5655 -190161.8598 -155576.5394 298.9685 4.6324 39.4475 563612.7230 2.7361 2.8057 PRESSURE: 124000 -133.958 -143.629 135.292 -187.03 -1.01138 1.92091 260.86 71.7959 202.86 GPRESSURE: 124000 -127.146 -74.8262 196.961 -224.823 94.1449 -25.8401 240.382 40.5432 194.075 PRESSAVG: 124000 25.4962 -50.883 20.3448 -40.1 -17.8203 -15.5102 28.5778 0.0187185 -20.6219 GPRESSAVG: 124000 25.5117 -50.7227 20.3466 -39.9833 -17.4665 -15.5699 28.2908 -0.307543 -20.7645 TIMING: 124000 CPU: 326.243, 0.00259213/step Wall: 326.243, 0.00259213/step, 0.270733 hours remaining, 202.035156 MB of memory in use. ENERGY: 124000 607.5423 1912.2617 1880.9484 108.2757 -213089.2640 18390.7840 122.7992 0.0000 34695.8147 -155370.8381 300.3643 -190066.6529 -155283.7147 299.7478 22.6301 53.6915 563210.9694 -4.3153 -4.2398 LDB: ============= START OF LOAD BALANCING ============== 347.834 LDB: ============== END OF LOAD BALANCING =============== 347.835 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 347.836 LDB: ============= START OF LOAD BALANCING ============== 348.098 LDB: Largest compute 5788 load 0.018405 is 15.3% of average load 0.120329 LDB: Average compute 0.001356 is 1.1% of average load 0.120329 LDB: TIME 348.101 LOAD: AVG 0.120329 MAX 0.171594 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.375 MB LDB: TIME 348.102 LOAD: AVG 0.120329 MAX 0.171594 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.375 MB LDB: TIME 348.102 LOAD: AVG 0.120329 MAX 0.171594 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.375 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 348.104 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 348.108 Info: useSync: 0 useProxySync: 0 PRESSURE: 125000 156.849 143.295 -5.22803 -0.419371 50.8685 34.232 -174.77 49.5637 98.586 GPRESSURE: 125000 203.726 239.569 30.0308 16.4788 104.77 -4.10203 -187.624 133.049 108.215 PRESSAVG: 125000 -0.947779 5.59184 33.0422 29.9006 20.9583 1.89171 17.553 -13.871 -11.2631 GPRESSAVG: 125000 -1.06877 5.8005 32.7044 29.5137 20.8274 2.15027 17.5076 -13.7129 -11.1393 TIMING: 125000 CPU: 328.873, 0.00263005/step Wall: 328.873, 0.00263005/step, 0.273964 hours remaining, 203.371094 MB of memory in use. ENERGY: 125000 648.3673 1885.4236 1872.9183 105.8536 -212797.8945 18244.7976 119.2641 0.0000 34507.5765 -155413.6937 298.7347 -189921.2702 -155320.6223 299.2033 102.1010 138.9037 562087.0660 2.9158 2.8731 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 -220.997 -2.32238 60.9314 9.50408 -43.7812 16.6877 64.5167 -12.7111 157.556 GPRESSURE: 126000 -169.585 -51.4154 76.642 16.8263 -11.9177 -24.0263 82.5179 72.4066 173.471 PRESSAVG: 126000 -16.3194 12.1995 18.6056 7.60812 -25.7767 7.84226 56.1344 24.0753 53.088 GPRESSAVG: 126000 -16.0125 11.9615 18.7418 8.04049 -25.6738 7.6291 56.443 24.3154 52.7795 TIMING: 126000 CPU: 331.493, 0.00261956/step Wall: 331.493, 0.00261956/step, 0.272143 hours remaining, 203.648438 MB of memory in use. ENERGY: 126000 648.5675 1883.3673 1865.8424 114.1774 -213384.1849 18297.0881 120.5579 0.0000 34444.0899 -156010.4945 298.1851 -190454.5844 -155911.8104 298.8182 -35.7407 -2.6771 562134.2262 3.6640 3.6977 PRESSURE: 127000 -171.71 259.052 148.151 141.273 -190.962 -171.616 201.707 -147.974 -131.212 GPRESSURE: 127000 -137.043 237.159 110.963 181.965 -157.832 -100.14 204.188 -96.8357 -100.293 PRESSAVG: 127000 38.3276 16.9298 7.2968 -18.2911 -23.4443 -0.794147 -7.56076 -47.3228 -19.5359 GPRESSAVG: 127000 38.1933 17.3599 7.37141 -18.3356 -23.4015 -0.730385 -7.57595 -47.2114 -19.2917 TIMING: 127000 CPU: 334.095, 0.00260257/step Wall: 334.095, 0.00260257/step, 0.269656 hours remaining, 203.718750 MB of memory in use. ENERGY: 127000 646.0785 1813.9019 1887.4152 105.9989 -212855.5639 17923.0550 123.5546 0.0000 34486.5234 -155869.0365 298.5525 -190355.5599 -155768.4641 298.3598 -164.6279 -131.7230 561945.1222 -1.5509 -1.5000 PRESSURE: 128000 80.6872 -64.4305 -3.75222 11.5207 46.3 -36.4283 14.5011 -26.7912 86.8848 GPRESSURE: 128000 152.979 30.1769 15.8765 -61.7793 71.3471 -31.7559 -55.1888 -64.0111 98.1884 PRESSAVG: 128000 14.1611 27.1716 -4.13053 38.9613 -26.3361 -0.40403 -6.36763 -16.1101 17.9175 GPRESSAVG: 128000 14.1674 26.8661 -4.43859 38.9358 -26.4395 -0.620388 -6.55389 -16.3568 17.9366 TIMING: 128000 CPU: 336.701, 0.00260571/step Wall: 336.701, 0.00260571/step, 0.269257 hours remaining, 203.718750 MB of memory in use. ENERGY: 128000 628.1785 1829.3893 1874.3167 104.7987 -213171.8934 18156.6381 115.7221 0.0000 34442.0582 -156020.7918 298.1675 -190462.8500 -155925.1152 298.3243 71.2907 107.5050 560646.8620 1.9142 1.8881 LDB: ============= START OF LOAD BALANCING ============== 358.293 LDB: ============== END OF LOAD BALANCING =============== 358.293 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 358.294 LDB: ============= START OF LOAD BALANCING ============== 358.557 LDB: Largest compute 5788 load 0.018664 is 15.5% of average load 0.120246 LDB: Average compute 0.001356 is 1.1% of average load 0.120246 LDB: TIME 358.56 LOAD: AVG 0.120246 MAX 0.170792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.199 MB LDB: TIME 358.561 LOAD: AVG 0.120246 MAX 0.170792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.242 MB LDB: TIME 358.561 LOAD: AVG 0.120246 MAX 0.170792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.242 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 358.563 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 358.567 PRESSURE: 129000 12.1392 50.6522 -30.3899 15.458 171.572 2.03003 -84.4532 23.3568 -113.253 GPRESSURE: 129000 52.6877 172.697 24.703 -121.048 221.704 -8.12205 -58.1004 27.714 -108.476 PRESSAVG: 129000 -21.1826 -29.2224 -18.1206 -16.1249 35.9163 -3.17689 0.471714 -0.303209 -8.64984 GPRESSAVG: 129000 -20.9539 -28.585 -18.0314 -16.0195 35.9326 -3.26458 0.380776 -0.424025 -8.83815 TIMING: 129000 CPU: 339.326, 0.00262533/step Wall: 339.326, 0.00262533/step, 0.270555 hours remaining, 202.593750 MB of memory in use. ENERGY: 129000 612.0685 1870.4773 1857.9186 107.2189 -213128.5822 18159.6268 105.7066 0.0000 34338.9664 -156076.5991 297.2751 -190415.5655 -155989.1601 298.4253 23.4858 55.3053 561598.8600 2.0279 2.0469 PRESSURE: 130000 91.8134 76.7728 114.608 -3.27804 58.2482 16.9646 -31.6231 -2.86462 6.9661 GPRESSURE: 130000 107.862 72.606 46.0948 -92.3671 86.1494 70.6611 -16.1874 -6.34093 52.0947 PRESSAVG: 130000 27.7707 68.2885 -14.3339 53.6788 -35.389 22.5017 -39.5479 17.5062 15.3619 GPRESSAVG: 130000 27.7126 67.991 -14.4113 53.5827 -35.3132 22.4848 -39.6666 17.6486 15.4517 TIMING: 130000 CPU: 341.93, 0.00260346/step Wall: 341.93, 0.00260346/step, 0.267578 hours remaining, 202.796875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 130000 611.0084 1822.5356 1886.3046 112.1516 -213106.3524 18266.6229 111.7673 0.0000 34490.6455 -155805.3165 298.5882 -190295.9620 -155709.6861 298.1151 52.3426 82.0353 563450.8474 2.5812 2.6170 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 -156.959 117.26 -97.7802 8.69306 -73.7956 -141.76 -89.5043 -182.594 -267.833 GPRESSURE: 131000 -112.915 76.3742 -8.66029 15.2866 -29.4194 -54.6565 -76.9526 -191.723 -246.052 PRESSAVG: 131000 32.808 34.8467 25.1649 -28.3328 -7.7759 3.81657 4.11384 -5.03429 -30.8321 GPRESSAVG: 131000 33.1057 34.688 24.8491 -28.1503 -8.04171 3.9533 4.83652 -4.78057 -30.7256 TIMING: 131000 CPU: 344.659, 0.00272896/step Wall: 344.659, 0.00272896/step, 0.279719 hours remaining, 202.929688 MB of memory in use. ENERGY: 131000 605.3873 1876.4541 1904.1805 110.9000 -212680.9783 17851.0693 119.4151 0.0000 34698.8135 -155514.7585 300.3903 -190213.5719 -155418.3745 299.0723 -166.1959 -129.4619 563836.4980 -1.9333 -1.8872 PRESSURE: 132000 -2.81543 -30.1904 -67.2696 -11.5967 -374.749 16.0555 -126.73 -17.5029 -106.115 GPRESSURE: 132000 26.1962 -85.8774 -49.0576 13.3741 -294.453 69.8681 -157.225 33.0923 -112.931 PRESSAVG: 132000 40.3997 -18.5811 22.7966 -17.229 12.5251 4.88799 43.4075 13.9723 -47.4104 GPRESSAVG: 132000 40.2244 -18.5961 22.8632 -17.1313 12.6384 4.38931 42.7869 14.2061 -47.2576 TIMING: 132000 CPU: 347.246, 0.00258762/step Wall: 347.246, 0.00258762/step, 0.264512 hours remaining, 202.929688 MB of memory in use. ENERGY: 132000 611.5410 1851.8991 1897.8648 104.1914 -212533.8194 18025.3205 107.8160 0.0000 34621.0732 -155314.1133 299.7173 -189935.1865 -155213.5844 299.4522 -161.2266 -127.0625 564066.8579 1.8381 1.8684 LDB: ============= START OF LOAD BALANCING ============== 368.836 LDB: ============== END OF LOAD BALANCING =============== 368.836 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 368.838 LDB: ============= START OF LOAD BALANCING ============== 369.097 LDB: Largest compute 5788 load 0.018065 is 15.0% of average load 0.120330 LDB: Average compute 0.001361 is 1.1% of average load 0.120330 LDB: TIME 369.101 LOAD: AVG 0.12033 MAX 0.169415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 201.117 MB LDB: TIME 369.102 LOAD: AVG 0.12033 MAX 0.169415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.117 MB LDB: TIME 369.102 LOAD: AVG 0.12033 MAX 0.169415 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 201.117 MB LDB: ============== END OF LOAD BALANCING =============== 369.104 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 369.108 PRESSURE: 133000 107.112 -97.2704 -44.4062 -57.1271 25.1836 110.204 -72.9933 115.943 -210.873 GPRESSURE: 133000 107.764 -58.5798 -156.477 13.4482 94.069 82.3574 -5.74077 48.56 -170.93 PRESSAVG: 133000 -2.66298 -4.7789 -8.8654 -47.4423 -9.63763 7.88917 -13.9401 15.0671 33.4695 GPRESSAVG: 133000 -2.61914 -4.42077 -9.55337 -47.7901 -9.81834 8.27342 -13.3395 14.5098 33.6361 TIMING: 133000 CPU: 349.861, 0.00261425/step Wall: 349.861, 0.00261425/step, 0.266509 hours remaining, 200.605469 MB of memory in use. ENERGY: 133000 598.0073 1825.2659 1876.1559 120.9981 -212849.0237 18166.4947 114.5282 0.0000 34673.8130 -155473.7607 300.1739 -190147.5737 -155375.9599 299.7104 -26.1924 10.3008 562931.6803 7.0563 7.0662 PRESSURE: 134000 156.107 35.0895 278.399 -25.5334 8.37643 -99.1569 271.253 -126.491 -55.4406 GPRESSURE: 134000 186.815 -78.4455 260.088 62.8891 66.4694 -76.0454 273.39 -136.107 -33.5552 PRESSAVG: 134000 11.4777 -45.5267 -5.02775 -30.6685 -12.464 29.308 -54.2215 16.6618 -1.25691 GPRESSAVG: 134000 11.7456 -46.0104 -4.31391 -30.0375 -12.4408 28.814 -54.2189 17.1711 -1.51108 TIMING: 134000 CPU: 352.46, 0.00259997/step Wall: 352.46, 0.00259997/step, 0.26433 hours remaining, 200.605469 MB of memory in use. ENERGY: 134000 648.7885 1868.1404 1906.1097 91.4269 -213207.8531 18233.6937 121.2470 0.0000 34781.6439 -155556.8028 301.1074 -190338.4467 -155461.8486 299.4669 36.3478 73.2429 561413.8979 -0.7477 -0.7354 PRESSURE: 135000 141.202 -45.0841 -24.2477 -48.8316 282.173 -23.4738 40.4427 -37.226 -23.6509 GPRESSURE: 135000 201.748 -40.0416 34.7097 -74.92 259.645 -80.597 42.089 -100.763 29.3393 PRESSAVG: 135000 -31.6638 24.9436 23.345 -24.894 23.6242 -11.5879 41.2739 6.39635 8.58379 GPRESSAVG: 135000 -31.7182 25.6086 23.7278 -25.6104 23.7618 -11.452 40.863 5.80157 8.34143 TIMING: 135000 CPU: 355.046, 0.00258541/step Wall: 355.046, 0.00258541/step, 0.262132 hours remaining, 200.605469 MB of memory in use. ENERGY: 135000 591.0888 1831.6545 1877.6190 104.2083 -212838.9400 18079.5180 113.8859 0.0000 34556.7365 -155684.2291 299.1603 -190240.9656 -155594.7282 298.7161 133.2413 163.5774 561999.1839 0.1814 0.1283 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 -159.022 -31.9473 -85.7413 -26.538 193.895 -16.69 -61.9622 -113.87 -76.7534 GPRESSURE: 136000 -79.6855 -69.5277 -102.987 -47.4411 153.959 -8.44414 -82.3071 -91.9173 -21.5477 PRESSAVG: 136000 37.6052 -7.28883 -7.14915 4.41406 32.9094 22.4843 4.90912 26.0644 -43.474 GPRESSAVG: 136000 37.3666 -7.41985 -7.64757 4.50107 32.891 22.1329 5.3592 26.163 -43.3019 TIMING: 136000 CPU: 357.654, 0.00260785/step Wall: 357.654, 0.00260785/step, 0.263683 hours remaining, 200.605469 MB of memory in use. ENERGY: 136000 638.0891 1829.9426 1887.4612 96.1721 -213000.7287 18316.0809 123.3936 0.0000 34550.7472 -155558.8421 299.1085 -190109.5893 -155462.5109 299.2662 -13.9602 17.5752 562746.0174 9.0135 8.9852 LDB: ============= START OF LOAD BALANCING ============== 379.238 LDB: ============== END OF LOAD BALANCING =============== 379.238 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.24 LDB: ============= START OF LOAD BALANCING ============== 379.508 LDB: Largest compute 5788 load 0.018850 is 15.7% of average load 0.120279 LDB: Average compute 0.001356 is 1.1% of average load 0.120279 LDB: TIME 379.511 LOAD: AVG 0.120279 MAX 0.171749 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.398 MB LDB: TIME 379.512 LOAD: AVG 0.120279 MAX 0.171749 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.605 MB LDB: TIME 379.512 LOAD: AVG 0.120279 MAX 0.171749 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.605 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 379.514 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 379.518 PRESSURE: 137000 -337.527 251.044 -52.2374 206.889 -115.263 -120.159 -56.9975 -89.3034 -163.815 GPRESSURE: 137000 -239.719 258.969 -139.562 164.216 -120.272 -128.578 13.528 -51.913 -157.519 PRESSAVG: 137000 22.8018 39.5282 21.0714 -5.73529 -11.4182 -30.7417 19.4029 -23.7084 -7.74371 GPRESSAVG: 137000 22.8033 39.2907 21.4188 -5.68644 -11.2967 -30.3041 19.1029 -23.9972 -7.93356 TIMING: 137000 CPU: 360.274, 0.00262051/step Wall: 360.274, 0.00262051/step, 0.264235 hours remaining, 200.609375 MB of memory in use. ENERGY: 137000 627.1561 1843.9999 1879.5702 108.3707 -212390.8951 17822.3045 106.6826 0.0000 34547.8564 -155454.9546 299.0834 -190002.8110 -155353.3669 299.2745 -205.5348 -172.5032 562158.7323 1.2133 1.1910 PRESSURE: 138000 34.9073 -46.0739 22.7967 -126.812 -46.2048 -145.849 -18.2017 -172.221 -470.95 GPRESSURE: 138000 44.9261 -134.394 35.3279 -39.9835 -14.4085 -137.898 -29.6857 -199.577 -407.82 PRESSAVG: 138000 -23.0699 -8.07109 -1.30865 -10.6047 22.9263 -28.3866 -3.55936 -23.5837 13.2451 GPRESSAVG: 138000 -22.7256 -7.8925 -1.3077 -10.5121 22.8141 -28.7191 -3.59455 -23.1433 12.9485 TIMING: 138000 CPU: 362.879, 0.00260499/step Wall: 362.879, 0.00260499/step, 0.261946 hours remaining, 200.593750 MB of memory in use. ENERGY: 138000 677.4716 1854.9677 1907.0887 102.7160 -212814.3600 18084.8621 105.6477 0.0000 34355.7785 -155725.8277 297.4206 -190081.6062 -155639.9012 299.6243 -160.7490 -125.7675 562216.9541 4.3672 4.3457 PRESSURE: 139000 -111.942 -87.9178 -40.6916 -121.648 19.6408 149.715 -20.0525 151.583 -138.826 GPRESSURE: 139000 -105.873 -44.4232 -20.378 -125.27 37.3678 105.401 44.0219 70.7023 -54.838 PRESSAVG: 139000 -33.8917 -19.2799 25.3685 2.16297 35.2995 15.7002 0.323834 2.43155 9.49727 GPRESSAVG: 139000 -34.1308 -19.5981 25.3801 2.24814 35.0604 16.0305 0.426863 2.32997 9.91739 TIMING: 139000 CPU: 365.481, 0.00260168/step Wall: 365.481, 0.00260168/step, 0.26089 hours remaining, 200.609375 MB of memory in use. ENERGY: 139000 600.8979 1837.1411 1893.2065 114.6376 -213207.2557 18218.2800 115.9969 0.0000 34635.1259 -155791.9698 299.8389 -190427.0957 -155701.6243 298.4929 -77.0425 -41.1145 561183.2135 3.6350 3.6157 PRESSURE: 140000 63.2024 -125.688 -84.9573 -55.6468 165.245 -23.7479 -150.476 -26.6977 -195.733 GPRESSURE: 140000 83.9127 -176.031 -79.8446 -34.0006 173.464 20.6045 -137.393 -72.9254 -141.582 PRESSAVG: 140000 8.65489 -34.6345 2.7047 -16.0004 10.8512 23.1749 -22.7431 -0.216198 -9.25773 GPRESSAVG: 140000 8.68253 -34.5841 2.84359 -16.0344 11.1056 23.088 -22.8914 -0.585928 -9.21834 TIMING: 140000 CPU: 368.089, 0.00260841/step Wall: 368.089, 0.00260841/step, 0.260841 hours remaining, 200.609375 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: 140000 633.3200 1873.0008 1873.9007 105.8177 -213004.8086 18287.5086 117.6190 0.0000 34564.5222 -155549.1196 299.2277 -190113.6418 -155451.7850 299.0689 10.9048 38.5983 561933.6155 3.4161 3.5233 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 ============== 389.692 LDB: ============== END OF LOAD BALANCING =============== 389.692 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 389.694 LDB: ============= START OF LOAD BALANCING ============== 389.954 LDB: Largest compute 5788 load 0.018268 is 15.2% of average load 0.120429 LDB: Average compute 0.001360 is 1.1% of average load 0.120429 LDB: TIME 389.958 LOAD: AVG 0.120429 MAX 0.171379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.918 MB LDB: TIME 389.958 LOAD: AVG 0.120429 MAX 0.171379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.121 MB LDB: TIME 389.958 LOAD: AVG 0.120429 MAX 0.171379 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.121 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 389.96 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 389.965 PRESSURE: 141000 -169.722 -35.1624 145.444 -279.515 -180.672 64.1721 134.431 -7.90658 -292.939 GPRESSURE: 141000 -120.624 -84.6731 93.1479 -242.737 -137.64 56.8143 154.152 80.0605 -275.176 PRESSAVG: 141000 9.52016 11.4199 28.9041 9.55715 6.21363 9.3571 37.0936 -26.2761 -12.2465 GPRESSAVG: 141000 9.61823 11.4257 28.7726 9.66494 6.13344 9.77428 37.303 -25.9088 -12.4067 TIMING: 141000 CPU: 370.717, 0.00262786/step Wall: 370.717, 0.00262786/step, 0.262056 hours remaining, 202.164062 MB of memory in use. ENERGY: 141000 639.7394 1882.8972 1883.2497 120.0034 -212582.2491 18040.4383 122.7848 0.0000 34638.0534 -155255.0829 299.8643 -189893.1363 -155159.1051 299.9805 -214.4442 -177.8132 564208.1118 1.1624 1.1150 PRESSURE: 142000 -416.14 -11.6509 181.77 18.6784 -161.171 58.6556 208.688 15.8959 -197.83 GPRESSURE: 142000 -426.449 4.09788 119.996 24.4504 -103.414 119.599 197.117 27.1633 -143.406 PRESSAVG: 142000 -39.2695 -11.3547 3.16574 -17.2248 7.69354 6.04899 -21.5625 -3.24555 28.0589 GPRESSAVG: 142000 -39.3881 -12.0089 3.07341 -17.2935 7.69207 5.7524 -21.5643 -3.34783 28.0125 TIMING: 142000 CPU: 373.33, 0.00261286/step Wall: 373.33, 0.00261286/step, 0.259835 hours remaining, 202.367188 MB of memory in use. ENERGY: 142000 635.8610 1871.8534 1890.0627 111.2587 -212642.6294 17965.3103 118.1891 0.0000 34562.0694 -155488.0249 299.2065 -190050.0943 -155387.8213 299.5601 -258.3803 -224.4229 562878.9126 -1.1724 -1.2278 PRESSURE: 143000 -145.798 -200.363 -80.1701 -323.979 -121.145 12.6194 -130.411 117.162 -263.585 GPRESSURE: 143000 -78.6256 -218.891 69.6703 -308.028 -94.949 -103.393 -176.083 173.689 -250.38 PRESSAVG: 143000 3.95298 -21.4756 35.1879 -28.7279 23.8389 -4.99144 -28.8062 13.215 -18.8694 GPRESSAVG: 143000 3.97901 -21.2151 35.6682 -28.8205 24.1077 -4.6794 -28.8255 13.0373 -18.9364 TIMING: 143000 CPU: 375.934, 0.00260409/step Wall: 375.934, 0.00260409/step, 0.258239 hours remaining, 202.367188 MB of memory in use. ENERGY: 143000 642.3677 1861.5781 1869.1327 105.0288 -212851.3701 18027.4238 120.2682 0.0000 34713.2036 -155512.3671 300.5149 -190225.5707 -155421.6498 299.8807 -176.8426 -141.3183 562474.2639 2.9742 3.0501 PRESSURE: 144000 -163.712 -12.0541 -246.132 138.588 -122.193 66.0944 -396.069 113.807 -270.012 GPRESSURE: 144000 -139.608 -115.287 -147.516 104.081 -100.824 62.8419 -406.178 101.972 -218.54 PRESSAVG: 144000 5.58675 -2.5345 0.376942 -0.573649 35.2635 37.5672 -5.22563 30.6081 -23.1861 GPRESSAVG: 144000 5.51801 -2.32403 0.331187 -0.836846 35.0381 37.3434 -5.15101 30.3115 -22.9594 TIMING: 144000 CPU: 378.563, 0.00262932/step Wall: 378.563, 0.00262932/step, 0.260011 hours remaining, 202.367188 MB of memory in use. ENERGY: 144000 655.5658 1865.3676 1887.5188 109.7126 -212603.9956 17967.5040 128.0043 0.0000 34606.5045 -155383.8180 299.5912 -189990.3226 -155280.6565 300.0590 -185.3056 -152.9905 562601.5503 5.8881 5.8656 LDB: ============= START OF LOAD BALANCING ============== 400.15 LDB: ============== END OF LOAD BALANCING =============== 400.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 400.152 LDB: ============= START OF LOAD BALANCING ============== 400.415 LDB: Largest compute 5788 load 0.018036 is 15.0% of average load 0.120380 LDB: Average compute 0.001360 is 1.1% of average load 0.120380 LDB: TIME 400.419 LOAD: AVG 0.12038 MAX 0.170852 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.98 MB LDB: TIME 400.419 LOAD: AVG 0.12038 MAX 0.170852 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.98 MB LDB: TIME 400.419 LOAD: AVG 0.12038 MAX 0.170852 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.98 MB LDB: ============== END OF LOAD BALANCING =============== 400.421 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 400.425 PRESSURE: 145000 -69.2727 -37.731 38.5116 -202.075 -284.463 63.1742 -43.5827 133.519 -20.8109 GPRESSURE: 145000 -24.8976 103.86 26.3716 -243.083 -209.6 76.9676 69.1444 77.3792 -37.2239 PRESSAVG: 145000 -10.3224 -0.667624 -16.7224 -8.94335 28.0423 12.7166 32.0036 10.9132 -15.1345 GPRESSAVG: 145000 -10.3141 -0.33974 -17.3015 -8.93392 28.1158 13.0899 32.0799 11.3732 -15.2048 TIMING: 145000 CPU: 381.177, 0.00261376/step Wall: 381.177, 0.00261376/step, 0.257746 hours remaining, 201.667969 MB of memory in use. ENERGY: 145000 626.8518 1813.6341 1896.9646 104.2049 -212876.3054 18088.0911 123.2464 0.0000 34616.1053 -155607.2071 299.6743 -190223.3124 -155511.9228 300.0565 -124.8488 -90.5737 564035.3812 0.8618 0.8656 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 145000 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: 146000 -144.05 -146.234 57.7255 -243.02 342.262 84.5893 79.4658 63.0675 -202.105 GPRESSURE: 146000 -90.76 -147.905 -40.6878 -206.928 373.4 46.9594 65.2985 140.984 -182.53 PRESSAVG: 146000 -12.8529 -5.01055 -36.2712 -19.4484 18.0531 -8.64578 14.1497 -16.8948 -4.25759 GPRESSAVG: 146000 -12.8632 -5.42709 -36.0217 -19.1691 18.363 -8.64734 14.0648 -16.6332 -4.44551 TIMING: 146000 CPU: 385.244, 0.00406633/step Wall: 385.244, 0.00406633/step, 0.399856 hours remaining, 201.730469 MB of memory in use. ENERGY: 146000 622.9477 1869.1180 1867.4627 111.6820 -212884.0191 18263.7174 128.0080 0.0000 34525.4232 -155495.6602 298.8892 -190021.0834 -155402.4074 299.0706 -1.2980 33.3701 562167.6539 0.3142 0.3514 PRESSURE: 147000 72.2122 15.2941 9.64188 76.1498 295.267 29.8197 -98.487 -33.2243 -195.19 GPRESSURE: 147000 99.8135 75.1651 34.0442 85.3256 271.351 74.9326 -46.2981 -17.391 -97.6776 PRESSAVG: 147000 -19.4603 -1.91677 -26.4628 -9.53989 33.5633 1.39831 -23.7115 8.10914 -21.5634 GPRESSAVG: 147000 -19.4228 -1.40111 -26.242 -9.29369 33.6182 1.81398 -23.6322 7.58147 -21.6376 TIMING: 147000 CPU: 387.845, 0.00260139/step Wall: 387.845, 0.00260139/step, 0.255081 hours remaining, 201.738281 MB of memory in use. ENERGY: 147000 654.8292 1859.3899 1885.4432 109.5305 -213030.0336 18409.7981 115.5663 0.0000 34643.3225 -155352.1540 299.9099 -189995.4765 -155258.8408 299.5715 57.4296 91.1623 562760.4268 -2.4868 -2.4808 PRESSURE: 148000 101.134 19.2831 -188.024 2.81545 -92.1528 13.8138 -20.3007 -11.5812 -47.0612 GPRESSURE: 148000 127.852 -90.1727 -185.959 22.6833 -60.8332 -49.8602 -5.57305 -85.6971 -10.3161 PRESSAVG: 148000 -12.7685 -1.71772 19.9366 14.8403 16.7188 -7.19966 28.291 -12.0772 -3.54945 GPRESSAVG: 148000 -13.05 -2.39441 19.9904 14.9642 16.8966 -7.38377 28.0877 -12.0121 -3.6121 TIMING: 148000 CPU: 390.445, 0.00260019/step Wall: 390.445, 0.00260019/step, 0.25424 hours remaining, 201.757812 MB of memory in use. ENERGY: 148000 602.9555 1846.0802 1924.3689 103.9900 -213102.0188 18332.2717 121.9295 0.0000 34515.4347 -155654.9883 298.8028 -190170.4230 -155564.2888 299.4805 -12.6933 18.9007 562521.9670 0.1336 0.0782 LDB: ============= START OF LOAD BALANCING ============== 412.033 LDB: ============== END OF LOAD BALANCING =============== 412.033 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 412.035 LDB: ============= START OF LOAD BALANCING ============== 412.295 LDB: Largest compute 5788 load 0.019060 is 15.8% of average load 0.120425 LDB: Average compute 0.001361 is 1.1% of average load 0.120425 LDB: TIME 412.299 LOAD: AVG 0.120425 MAX 0.171436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.555 MB LDB: TIME 412.299 LOAD: AVG 0.120425 MAX 0.171436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.555 MB LDB: TIME 412.299 LOAD: AVG 0.120425 MAX 0.171436 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.555 MB LDB: ============== END OF LOAD BALANCING =============== 412.301 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 412.306 PRESSURE: 149000 -90.8253 49.8714 -159.88 25.863 27.056 21.8846 -115.998 13.5026 150.311 GPRESSURE: 149000 -74.0005 49.0124 -208.364 18.1222 60.4285 -85.1626 2.71749 12.2106 201.779 PRESSAVG: 149000 -36.0362 -1.97832 53.9133 -27.9013 41.8105 -20.4006 13.2751 -34.6788 -9.06504 GPRESSAVG: 149000 -35.5087 -1.31856 53.8139 -28.0314 41.696 -20.7782 13.3729 -34.5988 -9.32086 TIMING: 149000 CPU: 393.052, 0.00260673/step Wall: 393.052, 0.00260673/step, 0.254156 hours remaining, 202.519531 MB of memory in use. ENERGY: 149000 670.8388 1888.2635 1877.5136 108.0454 -213164.2935 18388.4758 127.7882 0.0000 34409.2073 -155694.1609 297.8832 -190103.3682 -155602.1088 298.8577 28.8472 62.7357 562142.1470 -1.0969 -1.0445 PRESSURE: 150000 -126.165 -16.0444 -48.8188 -30.8586 -224.299 66.5066 -43.0205 92.1693 -22.306 GPRESSURE: 150000 -111.881 2.41496 -31.7041 -96.2014 -187.6 45.5116 -85.7217 131.399 32.4476 PRESSAVG: 150000 -8.53963 12.9463 12.342 3.03086 18.235 -1.14697 4.5092 -11.3729 -4.23572 GPRESSAVG: 150000 -8.93456 12.8381 12.2258 2.73696 18.1966 -1.17925 4.60761 -10.7914 -4.02608 TIMING: 150000 CPU: 395.653, 0.00260154/step Wall: 395.653, 0.00260154/step, 0.252927 hours remaining, 202.519531 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 150000 629.5335 1832.6085 1892.6307 111.6799 -212951.4255 18153.6588 119.1952 0.0000 34539.1528 -155672.9662 299.0081 -190212.1190 -155583.8684 298.9949 -124.2566 -89.0112 562684.7456 1.8199 1.7453 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 -195.776 -117.895 50.3057 -97.2929 22.6304 1.53063 -57.0633 34.8918 34.7438 GPRESSURE: 151000 -146.565 -26.9334 95.3766 -126.914 53.4745 -73.258 -69.5377 63.2403 55.213 PRESSAVG: 151000 -0.510167 -8.54724 27.7305 -8.00997 -26.7214 -32.4575 43.4195 -9.13284 26.7818 GPRESSAVG: 151000 -0.564699 -8.32815 28.1125 -7.80676 -26.8845 -31.9006 43.7007 -9.75842 26.9522 TIMING: 151000 CPU: 398.263, 0.00260929/step Wall: 398.263, 0.00260929/step, 0.252956 hours remaining, 202.527344 MB of memory in use. ENERGY: 151000 651.1079 1900.3182 1888.1822 125.4692 -213052.1330 18110.1950 118.5708 0.0000 34530.6374 -155727.6523 298.9344 -190258.2897 -155624.1387 298.9720 -46.1338 -12.6259 562226.5925 -0.1499 -0.1657 PRESSURE: 152000 162.061 7.18162 139.117 22.0122 -88.6258 75.4248 300.393 6.39648 -126.345 GPRESSURE: 152000 191.899 -15.4738 161.796 13.7296 -19.8153 4.88298 316.531 103.147 -111.904 PRESSAVG: 152000 26.3278 -25.6344 27.1196 -9.45745 -34.514 15.484 32.0703 17.4271 26.0827 GPRESSAVG: 152000 26.2404 -25.3894 27.129 -9.39633 -34.3528 15.1911 32.4275 17.3255 25.6573 TIMING: 152000 CPU: 400.864, 0.00260153/step Wall: 400.864, 0.00260153/step, 0.251481 hours remaining, 202.531250 MB of memory in use. ENERGY: 152000 623.8108 1953.9749 1881.0776 106.0537 -213261.9504 18224.1308 119.8587 0.0000 34423.9212 -155929.1226 298.0105 -190353.0439 -155844.9807 299.3303 -17.6368 20.0598 562389.6573 5.9655 5.8483 LDB: ============= START OF LOAD BALANCING ============== 422.449 LDB: ============== END OF LOAD BALANCING =============== 422.45 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 422.451 LDB: ============= START OF LOAD BALANCING ============== 422.711 LDB: Largest compute 5788 load 0.017815 is 14.8% of average load 0.120365 LDB: Average compute 0.001356 is 1.1% of average load 0.120365 LDB: TIME 422.714 LOAD: AVG 0.120365 MAX 0.173246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.938 MB LDB: TIME 422.715 LOAD: AVG 0.120365 MAX 0.173246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.141 MB LDB: TIME 422.715 LOAD: AVG 0.120365 MAX 0.173246 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.141 MB LDB: ============== END OF LOAD BALANCING =============== 422.717 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 422.721 PRESSURE: 153000 -223.416 144.407 24.0588 119.843 -64.5898 -143.055 0.492383 -61.19 50.301 GPRESSURE: 153000 -165.821 107.522 44.7028 98.808 -45.0938 -136.487 -1.01012 -24.1497 79.0093 PRESSAVG: 153000 32.9525 13.0979 -32.0092 -4.4509 -18.1472 19.4297 -39.345 37.909 -14.7059 GPRESSAVG: 153000 32.7619 13.3809 -32.1219 -4.73569 -18.0799 19.5413 -40.1552 38.2121 -14.5711 TIMING: 153000 CPU: 403.476, 0.00261175/step Wall: 403.476, 0.00261175/step, 0.251744 hours remaining, 203.019531 MB of memory in use. ENERGY: 153000 660.0871 1852.2187 1890.8784 105.7381 -212834.7293 18216.7115 105.9104 0.0000 34283.2310 -155719.9541 296.7926 -190003.1851 -155626.3060 298.7306 -79.2350 -43.9685 562640.4689 0.0331 0.0370 PRESSURE: 154000 -66.119 14.5921 53.3391 -47.2957 -281.228 125.623 -62.2161 167.452 -280.006 GPRESSURE: 154000 -20.6477 54.7478 24.3943 -126.613 -259.852 25.2969 -78.7529 271.438 -242.916 PRESSAVG: 154000 -25.13 -3.70346 3.38586 16.3029 1.9314 1.72941 46.4532 13.8732 8.31831 GPRESSAVG: 154000 -24.9517 -4.21187 3.17662 16.3388 1.91956 1.94972 46.7231 13.8745 8.1895 TIMING: 154000 CPU: 406.079, 0.00260351/step Wall: 406.079, 0.00260351/step, 0.250226 hours remaining, 203.222656 MB of memory in use. ENERGY: 154000 634.6616 1858.4109 1895.2231 110.0882 -212576.9480 17715.9371 117.0640 0.0000 34699.2207 -155546.3425 300.3938 -190245.5632 -155443.4471 299.1074 -209.1176 -174.4720 562057.0159 -4.9601 -4.9475 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 128.009 -9.36999 -75.5103 -37.7428 -80.8691 -30.7788 -84.8663 -45.4157 154.102 GPRESSURE: 155000 140.372 -13.8595 -105.141 -33.859 -16.6391 -107.09 -50.968 49.7762 174.6 PRESSAVG: 155000 6.11035 -13.0392 12.0024 -13.1061 5.39042 6.01964 11.5131 8.22252 -23.2437 GPRESSAVG: 155000 6.10997 -13.1839 12.5073 -12.6737 5.65859 6.15544 11.5661 8.41274 -23.4843 TIMING: 155000 CPU: 408.718, 0.00263872/step Wall: 408.718, 0.00263872/step, 0.252877 hours remaining, 203.222656 MB of memory in use. ENERGY: 155000 593.0662 1839.7762 1897.5783 115.4350 -212908.9034 18123.4278 122.9691 0.0000 34715.8545 -155500.7963 300.5378 -190216.6509 -155401.6334 299.7430 67.0806 99.4442 561502.8433 -3.9143 -3.9053 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 155000 PRESSURE: 156000 -72.6401 44.845 31.5508 185.022 184.002 -5.40996 155.105 -18.3239 48.6256 GPRESSURE: 156000 -66.7565 44.0522 -14.7207 251.617 214.321 -56.0862 126.592 35.4583 107.722 PRESSAVG: 156000 18.7861 21.304 7.539 1.9038 -11.7341 10.2259 -51.9338 19.653 -7.27674 GPRESSAVG: 156000 18.8027 21.4427 7.06302 1.94816 -11.6739 9.99998 -51.4592 19.4502 -7.26727 TIMING: 156000 CPU: 411.32, 0.00260177/step Wall: 411.32, 0.00260177/step, 0.248614 hours remaining, 203.222656 MB of memory in use. ENERGY: 156000 621.9591 1833.5750 1893.0520 105.1121 -213075.9551 18375.8290 116.0040 0.0000 34493.2621 -155637.1618 298.6108 -190130.4239 -155541.5882 299.2762 53.3290 85.0955 562279.6195 -0.0749 -0.0461 LDB: ============= START OF LOAD BALANCING ============== 432.908 LDB: ============== END OF LOAD BALANCING =============== 432.908 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 432.909 LDB: ============= START OF LOAD BALANCING ============== 433.169 LDB: Largest compute 5841 load 0.018042 is 15.0% of average load 0.120440 LDB: Average compute 0.001361 is 1.1% of average load 0.120440 LDB: TIME 433.173 LOAD: AVG 0.12044 MAX 0.17247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.184 MB LDB: TIME 433.173 LOAD: AVG 0.12044 MAX 0.17247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.316 MB LDB: TIME 433.173 LOAD: AVG 0.12044 MAX 0.17247 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.316 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 433.175 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 433.179 PRESSURE: 157000 74.8936 11.387 -95.6207 88.4871 174.027 119.64 -175.285 191.228 120.051 GPRESSURE: 157000 141.183 66.3827 -70.5935 5.00034 180.738 110.549 -186.551 164.129 142.078 PRESSAVG: 157000 11.7916 14.8502 -3.93797 48.9052 11.0643 16.0574 17.4143 42.4382 -21.396 GPRESSAVG: 157000 11.8261 15.0454 -3.75713 48.5972 10.622 16.1128 16.9769 42.6079 -21.2212 TIMING: 157000 CPU: 413.931, 0.00261091/step Wall: 413.931, 0.00261091/step, 0.248761 hours remaining, 202.535156 MB of memory in use. ENERGY: 157000 638.2149 1879.4571 1909.8954 117.3612 -212878.0229 18266.6915 126.6174 0.0000 34630.5643 -155309.2209 299.7995 -189939.7852 -155211.2501 299.2497 122.9905 154.6665 562302.3885 0.4866 0.4089 PRESSURE: 158000 300.891 -182.799 159.816 -182.596 -265.287 -260 128.604 -208.58 86.6363 GPRESSURE: 158000 366.651 -270.135 169.253 -128.528 -266.973 -272.74 138.031 -159.843 133.844 PRESSAVG: 158000 1.17049 -35.7204 18.2881 -7.12607 -0.58101 -32.6617 0.988607 -20.4569 6.24997 GPRESSAVG: 158000 1.14191 -35.7501 18.6885 -6.971 -0.551161 -32.7668 0.86179 -20.4644 6.38552 TIMING: 158000 CPU: 416.541, 0.0026099/step Wall: 416.541, 0.0026099/step, 0.247941 hours remaining, 202.777344 MB of memory in use. ENERGY: 158000 596.3339 1871.4867 1891.8103 109.2587 -212935.5899 18122.2740 119.2926 0.0000 34616.7069 -155608.4269 299.6795 -190225.1338 -155509.3715 299.4986 40.7469 77.8404 560840.0725 2.2798 2.3254 PRESSURE: 159000 96.6728 -49.9182 6.3355 -79.561 30.6453 32.0186 -16.2581 13.6351 -173.65 GPRESSURE: 159000 126.948 -108.488 43.9491 -115.178 34.6315 17.5131 14.9531 14.4012 -127.425 PRESSAVG: 159000 10.781 -25.1415 8.56812 -1.5204 -4.54435 7.64222 -45.5045 -6.50138 -0.770424 GPRESSAVG: 159000 10.9153 -25.1211 8.16343 -1.52673 -4.42549 7.70732 -45.4014 -6.72073 -1.15613 TIMING: 159000 CPU: 419.137, 0.00259578/step Wall: 419.137, 0.00259578/step, 0.245878 hours remaining, 202.785156 MB of memory in use. ENERGY: 159000 615.6735 1813.6836 1880.4917 116.7648 -212792.8827 18097.2100 116.9311 0.0000 34459.7208 -155692.4073 298.3205 -190152.1281 -155600.9066 299.3857 -15.4438 11.3848 563700.6838 1.8221 1.7779 PRESSURE: 160000 136.276 -36.0912 -51.0294 27.3459 93.7366 64.5602 -94.7061 9.40872 -35.8466 GPRESSURE: 160000 146.867 -49.3083 -89.0457 53.2177 140.678 5.61119 -78.1144 67.5222 4.4865 PRESSAVG: 160000 9.11396 19.6484 -10.1384 21.774 3.63713 -5.86615 0.654131 -2.502 -6.5417 GPRESSAVG: 160000 9.0049 20.0401 -10.1544 21.7238 3.65908 -5.98494 0.800813 -2.50053 -6.36393 TIMING: 160000 CPU: 421.749, 0.00261201/step Wall: 421.749, 0.00261201/step, 0.24669 hours remaining, 202.785156 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 160000 617.9628 1794.6776 1888.7179 103.4598 -212725.7968 18245.9883 114.4698 0.0000 34491.8150 -155468.7057 298.5983 -189960.5207 -155371.8153 298.9427 64.7219 97.3437 563397.6931 2.0698 2.1000 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 ============== 443.492 LDB: ============== END OF LOAD BALANCING =============== 443.492 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 443.493 LDB: ============= START OF LOAD BALANCING ============== 443.753 LDB: Largest compute 5788 load 0.018261 is 15.2% of average load 0.120386 LDB: Average compute 0.001359 is 1.1% of average load 0.120386 LDB: TIME 443.757 LOAD: AVG 0.120386 MAX 0.171664 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.297 MB LDB: TIME 443.757 LOAD: AVG 0.120386 MAX 0.171664 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.297 MB LDB: TIME 443.757 LOAD: AVG 0.120386 MAX 0.171664 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.297 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 443.759 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 443.764 PRESSURE: 161000 41.3841 6.32745 -41.7778 40.4806 43.1053 288.455 82.1201 329.58 314.6 GPRESSURE: 161000 34.9191 81.5707 -69.2395 -67.9043 109.547 248.088 123.568 338.915 339.925 PRESSAVG: 161000 1.42098 -1.55919 -5.35532 13.7411 36.5133 17.7541 -29.9505 5.60453 -34.556 GPRESSAVG: 161000 1.27449 -1.44421 -4.7082 13.5043 36.6994 18.0813 -30.0669 5.28104 -34.6162 TIMING: 161000 CPU: 424.517, 0.00276865/step Wall: 424.517, 0.00276865/step, 0.260714 hours remaining, 203.839844 MB of memory in use. ENERGY: 161000 635.0926 1847.9570 1876.6088 104.5906 -212845.1354 18306.7105 121.1610 0.0000 34861.0350 -155091.9799 301.7947 -189953.0149 -154994.5992 299.7217 133.0299 161.4637 563125.2682 1.1261 1.1193 PRESSURE: 162000 -43.3497 -75.1101 -115.392 39.1976 -13.4395 -167.421 -101.554 -93.1942 -129.095 GPRESSURE: 162000 -17.6319 -36.9898 -119.28 57.6618 1.93639 -97.5566 -93.2943 -48.1831 -73.7763 PRESSAVG: 162000 14.3632 14.3631 28.6744 34.6258 -44.3387 -9.63612 37.8186 4.44056 42.1865 GPRESSAVG: 162000 14.8016 13.9301 28.6922 34.7267 -44.512 -9.74231 37.311 4.81636 41.9861 TIMING: 162000 CPU: 427.13, 0.00261248/step Wall: 427.13, 0.00261248/step, 0.245283 hours remaining, 204.042969 MB of memory in use. ENERGY: 162000 610.1090 1792.5692 1905.2044 101.4849 -212398.2818 18007.2420 127.0617 0.0000 34645.7583 -155208.8523 299.9310 -189854.6106 -155114.5452 300.1808 -61.9613 -29.8240 562173.6350 4.0703 4.0919 PRESSURE: 163000 -5.90452 -72.6456 83.1688 -337.233 194.314 16.1168 -48.7243 124.253 -26.1155 GPRESSURE: 163000 61.31 -55.6066 212.929 -374.749 177.297 21.7753 -136.317 51.2172 25.0579 PRESSAVG: 163000 -24.17 -14.9538 23.4268 -11.4966 0.305581 12.4095 28.6264 7.42133 31.0343 GPRESSAVG: 163000 -24.6055 -15.1523 23.2674 -11.2255 0.378469 12.9533 28.9674 7.0565 31.2036 TIMING: 163000 CPU: 429.73, 0.00260004/step Wall: 429.73, 0.00260004/step, 0.243393 hours remaining, 204.042969 MB of memory in use. ENERGY: 163000 659.3195 1816.0980 1878.0061 107.1984 -213188.2993 18308.1283 119.9241 0.0000 34573.8630 -155725.7620 299.3086 -190299.6250 -155630.9310 299.5052 54.0980 87.8882 560621.8394 2.3900 2.3255 PRESSURE: 164000 178.26 19.7945 76.885 164.058 28.9876 -26.8792 -60.2172 -4.00885 27.44 GPRESSURE: 164000 192.772 43.1339 121.835 94.1033 99.899 21.1155 -103.474 24.1927 40.9166 PRESSAVG: 164000 2.65409 -18.8777 11.4078 -43.8007 8.92112 0.488725 -1.48067 49.7789 -5.33994 GPRESSAVG: 164000 2.82779 -18.9327 11.2421 -43.7729 8.93467 0.34374 -1.37448 50.2235 -5.2233 TIMING: 164000 CPU: 432.325, 0.00259524/step Wall: 432.325, 0.00259524/step, 0.242222 hours remaining, 204.042969 MB of memory in use. ENERGY: 164000 584.1816 1903.7383 1861.5306 99.9716 -212898.6441 18157.6410 126.1875 0.0000 34480.0816 -155685.3120 298.4967 -190165.3936 -155586.6743 298.3785 78.2291 111.1957 563414.5955 2.0784 2.1797 LDB: ============= START OF LOAD BALANCING ============== 453.913 LDB: ============== END OF LOAD BALANCING =============== 453.913 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 453.914 LDB: ============= START OF LOAD BALANCING ============== 454.174 LDB: Largest compute 5788 load 0.017984 is 14.9% of average load 0.120452 LDB: Average compute 0.001361 is 1.1% of average load 0.120452 LDB: TIME 454.177 LOAD: AVG 0.120452 MAX 0.169872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.07 MB LDB: TIME 454.177 LOAD: AVG 0.120452 MAX 0.169872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.07 MB LDB: TIME 454.178 LOAD: AVG 0.120452 MAX 0.169872 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.07 MB LDB: ============== END OF LOAD BALANCING =============== 454.179 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 454.184 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: 165000 -68.6652 -396.634 53.6969 -379.784 -236.718 8.02589 -62.2442 8.89901 -83.4665 GPRESSURE: 165000 1.30726 -352.867 57.374 -328.842 -210.488 53.7839 24.4545 -90.9378 -80.9265 PRESSAVG: 165000 13.927 -16.2057 20.4693 -12.5038 -30.8931 -17.0154 26.7838 1.31793 15.4242 GPRESSAVG: 165000 13.8063 -15.6356 20.2119 -12.6716 -30.723 -17.2831 26.9343 1.2559 15.3981 TIMING: 165000 CPU: 435.048, 0.0027233/step Wall: 435.048, 0.0027233/step, 0.253418 hours remaining, 203.968750 MB of memory in use. ENERGY: 165000 644.5716 1814.0137 1861.6720 102.3226 -212841.8579 18084.4820 116.8354 0.0000 34572.8004 -155645.1603 299.2994 -190217.9607 -155551.2070 298.5922 -129.6165 -96.7025 563475.1127 -0.5140 -0.5062 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 165000 PRESSURE: 166000 109.657 106.741 24.3789 188.463 -134.826 68.1436 70.4022 56.5355 -171.001 GPRESSURE: 166000 129.103 91.7291 85.6786 183.591 -62.0198 41.4303 81.0667 132.592 -153.464 PRESSAVG: 166000 35.2795 -14.3307 -37.0981 30.575 -40.2207 5.59976 -47.4801 3.40667 9.97051 GPRESSAVG: 166000 35.4705 -14.7294 -36.8054 30.6464 -40.2711 5.6843 -47.3981 3.70915 10.0269 TIMING: 166000 CPU: 437.652, 0.00260332/step Wall: 437.652, 0.00260332/step, 0.24153 hours remaining, 204.515625 MB of memory in use. ENERGY: 166000 626.3315 1850.1610 1845.0187 107.0811 -212982.2124 18271.9897 118.4755 0.0000 34542.2025 -155620.9525 299.0345 -190163.1550 -155525.3239 299.3914 -65.3901 -28.7936 562861.7985 1.6764 1.7421 PRESSURE: 167000 3.10551 -141.781 -52.4977 -26.6461 240.895 -35.5501 52.1723 18.6483 197.801 GPRESSURE: 167000 62.0677 -141.562 -7.8946 28.4415 266.577 -45.1654 -59.0178 7.8063 215.891 PRESSAVG: 167000 45.4211 -4.69372 -6.55683 26.7133 20.7652 2.30066 2.07586 8.889 -56.5471 GPRESSAVG: 167000 45.4743 -4.52622 -6.2476 26.9304 20.8279 2.33322 1.83591 8.52721 -56.6222 TIMING: 167000 CPU: 440.271, 0.00261978/step Wall: 440.271, 0.00261978/step, 0.24233 hours remaining, 204.515625 MB of memory in use. ENERGY: 167000 605.3113 1846.7171 1884.6784 111.9759 -213277.5355 18483.0636 127.5685 0.0000 34676.8189 -155541.4019 300.1999 -190218.2209 -155443.7793 299.0929 147.2673 181.5117 561243.8681 3.2131 3.2267 PRESSURE: 168000 161.435 -35.1836 42.836 -70.8647 188.386 -170.526 -111.043 -126.33 79.4343 GPRESSURE: 168000 176.757 -35.9088 30.3 -67.3254 258.381 -213.825 -35.2052 -92.7886 97.5547 PRESSAVG: 168000 -39.0104 -12.8903 -13.4229 19.467 31.3959 0.427365 -49.6306 5.25265 5.68027 GPRESSAVG: 168000 -38.903 -12.8655 -13.431 19.2238 31.2419 0.729431 -49.6846 5.53493 5.72582 TIMING: 168000 CPU: 442.869, 0.00259726/step Wall: 442.869, 0.00259726/step, 0.239525 hours remaining, 204.515625 MB of memory in use. ENERGY: 168000 637.6922 1820.8719 1893.2512 106.0361 -213043.7409 18399.3808 125.8244 0.0000 34550.8177 -155509.8667 299.1091 -190060.6844 -155411.9798 299.1405 143.0853 177.5643 562996.9777 -0.6448 -0.6451 LDB: ============= START OF LOAD BALANCING ============== 464.456 LDB: ============== END OF LOAD BALANCING =============== 464.457 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 464.458 LDB: ============= START OF LOAD BALANCING ============== 464.717 LDB: Largest compute 5788 load 0.017997 is 14.9% of average load 0.120427 LDB: Average compute 0.001358 is 1.1% of average load 0.120427 LDB: TIME 464.721 LOAD: AVG 0.120427 MAX 0.171451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.477 MB LDB: TIME 464.721 LOAD: AVG 0.120427 MAX 0.171451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.477 MB LDB: TIME 464.721 LOAD: AVG 0.120427 MAX 0.171451 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.477 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 464.723 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 464.728 PRESSURE: 169000 -264.286 64.6827 -24.5174 6.84876 -96.7046 -215.314 -211.39 -224.718 -188.7 GPRESSURE: 169000 -205.859 95.8686 -5.57487 -7.85281 -75.787 -131.987 -196.377 -177.909 -169.987 PRESSAVG: 169000 -26.7914 -43.6738 34.5717 -17.0428 6.93671 -6.98256 4.39104 29.483 4.41611 GPRESSAVG: 169000 -26.792 -43.8783 34.299 -17.3491 6.86923 -7.08035 4.55791 29.5223 4.35004 TIMING: 169000 CPU: 445.506, 0.00263715/step Wall: 445.506, 0.00263715/step, 0.242471 hours remaining, 205.015625 MB of memory in use. ENERGY: 169000 610.2138 1855.1629 1891.3193 109.9748 -212931.8589 18155.1591 121.7430 0.0000 34647.9234 -155540.3626 299.9497 -190188.2860 -155442.6960 299.0776 -183.2302 -150.5444 562950.5889 -5.1462 -5.1909 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 170000 WRITING COORDINATES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART COORDINATES PRESSURE: 170000 -199.163 -279.687 -221.241 -378.09 -203.307 -70.5192 -202.521 -88.2739 164.394 GPRESSURE: 170000 -186.734 -143.483 -199.11 -454.71 -144.047 -53.5894 -176.644 -42.8134 197.575 PRESSAVG: 170000 -47.9468 -20.4258 13.7818 -20.9776 30.4422 -12.158 17.7609 8.63126 25.5437 GPRESSAVG: 170000 -47.8393 -20.535 13.7795 -20.7149 30.5516 -12.0888 17.5137 8.52668 25.3732 TIMING: 170000 CPU: 448.114, 0.00260852/step Wall: 448.114, 0.00260852/step, 0.239114 hours remaining, 205.441406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 170000 628.2284 1897.1298 1874.8940 119.3228 -213318.0343 18211.6484 114.8866 0.0000 34589.7200 -155882.2043 299.4459 -190471.9243 -155789.3202 299.0201 -79.3585 -44.4016 560847.9518 2.6797 2.6952 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 170000 WRITING VELOCITIES TO RESTART FILE AT STEP 170000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 171000 -77.7664 -153.759 20.9958 -145.473 307.538 180.429 91.4581 50.8762 -80.787 GPRESSURE: 171000 -98.4068 -108.345 62.4704 11.0939 353.705 182.382 52.8235 60.842 -21.5337 PRESSAVG: 171000 51.6488 -4.95597 -22.7996 25.2167 3.36555 2.56272 31.3985 -15.76 -28.2728 GPRESSAVG: 171000 51.5414 -5.16079 -22.7355 25.2843 3.43875 2.32453 31.2412 -15.4514 -28.2428 TIMING: 171000 CPU: 450.734, 0.00262012/step Wall: 450.734, 0.00262012/step, 0.23945 hours remaining, 205.664062 MB of memory in use. ENERGY: 171000 658.3026 1905.2754 1911.1569 112.7352 -213219.9176 18302.9059 116.7110 0.0000 34532.5762 -155680.2543 298.9512 -190212.8305 -155586.2764 299.3250 49.6617 77.9216 561679.1077 8.9138 8.9124 PRESSURE: 172000 -313.001 25.2512 -134.811 9.67037 -95.3549 10.1178 -134.88 31.617 -156.496 GPRESSURE: 172000 -309.076 61.7422 -95.6415 28.744 -73.8615 -37.9916 -144.107 140.42 -88.388 PRESSAVG: 172000 -43.3359 19.1933 -10.6027 31.1586 21.437 4.61163 -8.56949 15.4195 31.1027 GPRESSAVG: 172000 -43.43 19.2234 -10.2234 31.2527 21.4432 4.52695 -8.4539 15.1721 31.2275 TIMING: 172000 CPU: 453.338, 0.00260398/step Wall: 453.338, 0.00260398/step, 0.237252 hours remaining, 205.664062 MB of memory in use. ENERGY: 172000 598.6606 1930.1460 1894.3013 96.0565 -212844.5184 17925.0881 122.7888 0.0000 34847.8659 -155429.6111 301.6807 -190277.4770 -155329.9830 299.0395 -188.2841 -157.1085 562793.1801 3.0679 3.0802 LDB: ============= START OF LOAD BALANCING ============== 474.923 LDB: ============== END OF LOAD BALANCING =============== 474.923 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 474.925 LDB: ============= START OF LOAD BALANCING ============== 475.186 LDB: Largest compute 5788 load 0.017571 is 14.6% of average load 0.120512 LDB: Average compute 0.001356 is 1.1% of average load 0.120512 LDB: TIME 475.189 LOAD: AVG 0.120512 MAX 0.17363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.402 MB LDB: TIME 475.189 LOAD: AVG 0.120512 MAX 0.17363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.516 MB LDB: TIME 475.19 LOAD: AVG 0.120512 MAX 0.17363 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 475.191 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 475.196 PRESSURE: 173000 -27.7896 49.5932 99.0035 14.0425 -146.097 17.0083 124.789 -80.3742 -22.437 GPRESSURE: 173000 1.71389 35.1462 84.6863 20.9357 -71.4581 20.3773 78.0383 -44.743 -22.4944 PRESSAVG: 173000 -20.2996 -1.16728 -8.24796 0.895221 -11.269 6.11744 -29.0912 -3.21132 26.6543 GPRESSAVG: 173000 -20.3437 -1.20413 -8.99488 0.949288 -11.0694 6.10244 -28.8447 -2.96484 26.519 TIMING: 173000 CPU: 455.961, 0.00262291/step Wall: 455.961, 0.00262291/step, 0.238248 hours remaining, 204.199219 MB of memory in use. ENERGY: 173000 650.1039 1864.5331 1864.5659 102.8081 -212896.8047 18273.3707 106.7818 0.0000 34657.3296 -155377.3115 300.0312 -190034.6412 -155277.6813 299.9340 -65.4413 -30.7462 561696.6273 -1.6381 -1.6314 PRESSURE: 174000 -216.392 -18.0541 92.5182 -75.9803 -27.8941 29.0631 -26.0065 -24.1233 -112.695 GPRESSURE: 174000 -138.515 57.1033 -2.53945 -104.422 -18.0468 26.4891 -13.9776 -75.0851 -87.0617 PRESSAVG: 174000 -31.4215 -26.3062 7.9701 -32.978 -12.7238 -20.0145 -3.03642 -12.3233 41.2337 GPRESSAVG: 174000 -31.4007 -26.4299 8.52 -33.1682 -12.8058 -20.1277 -3.17676 -12.5766 41.2746 TIMING: 174000 CPU: 458.565, 0.00260351/step Wall: 458.565, 0.00260351/step, 0.235762 hours remaining, 204.199219 MB of memory in use. ENERGY: 174000 631.0683 1772.5972 1892.8249 118.6177 -212494.6415 18193.0648 141.4012 0.0000 34553.8371 -155191.2304 299.1352 -189745.0675 -155100.6880 299.8061 -118.9938 -81.2080 563265.3106 -0.9705 -0.9773 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 16.9029 49.2213 -94.1439 54.0124 -171.106 -58.8872 -60.6893 -61.0658 1.37909 GPRESSURE: 175000 25.5921 46.1348 -83.9599 52.3601 -89.6978 -80.542 -141.33 -31.1587 15.8926 PRESSAVG: 175000 7.59942 -32.2957 -17.5555 -33.8777 -40.2613 -17.1239 2.62423 -26.6662 17.0253 GPRESSAVG: 175000 7.64865 -32.1563 -17.7209 -34.2284 -40.4211 -17.4286 2.98767 -26.4759 16.9737 TIMING: 175000 CPU: 461.395, 0.00283001/step Wall: 461.395, 0.00283001/step, 0.255487 hours remaining, 204.199219 MB of memory in use. ENERGY: 175000 632.6730 1821.8790 1882.1713 107.6684 -212851.6422 18148.1843 117.0089 0.0000 34632.4715 -155509.5858 299.8160 -190142.0573 -155407.1288 299.8349 -50.9414 -16.0710 563555.3771 -5.2122 -5.2663 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 175000 PRESSURE: 176000 -162.5 -157.52 37.9268 -130.593 226.728 -33.1803 -128.648 -117.021 196.945 GPRESSURE: 176000 -97.4122 -209.33 64.9744 -126.685 328.043 -38.1997 -142.915 -78.8481 149.556 PRESSAVG: 176000 70.5703 -1.14647 20.3824 -17.8931 -31.6495 -19.1184 6.52495 -22.7197 -40.8012 GPRESSAVG: 176000 70.3316 -0.905355 20.5816 -17.7967 -31.3557 -19.3499 6.18482 -22.6972 -40.902 TIMING: 176000 CPU: 463.992, 0.00259688/step Wall: 463.992, 0.00259688/step, 0.23372 hours remaining, 204.199219 MB of memory in use. ENERGY: 176000 621.7987 1913.3815 1917.3108 114.7027 -213170.9300 18401.8746 119.9506 0.0000 34737.6625 -155344.2486 300.7266 -190081.9111 -155246.6227 299.1958 87.0578 126.7287 560918.7671 -0.6268 -0.6420 LDB: ============= START OF LOAD BALANCING ============== 485.591 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 485.591 LDB: =============== DONE WITH MIGRATION ================ 485.593 LDB: ============= START OF LOAD BALANCING ============== 485.861 LDB: Largest compute 5788 load 0.018349 is 15.2% of average load 0.120396 LDB: Average compute 0.001361 is 1.1% of average load 0.120396 LDB: TIME 485.864 LOAD: AVG 0.120396 MAX 0.16973 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.992 MB LDB: TIME 485.864 LOAD: AVG 0.120396 MAX 0.16973 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: TIME 485.865 LOAD: AVG 0.120396 MAX 0.16973 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.195 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 485.866 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 485.871 PRESSURE: 177000 -133.39 98.9452 24.5607 128.357 -59.4108 59.0008 77.1754 35.5579 -50.0646 GPRESSURE: 177000 -41.7152 103.54 30.4779 105.121 -87.3529 33.7343 -0.588366 3.63981 -22.2839 PRESSAVG: 177000 14.0294 5.11191 1.97654 10.454 -4.90172 6.1777 18.4633 -11.2858 -16.6069 GPRESSAVG: 177000 14.1787 4.21165 2.32842 10.7668 -5.19703 7.26823 18.679 -12.062 -16.3883 TIMING: 177000 CPU: 466.627, 0.00263531/step Wall: 466.627, 0.00263531/step, 0.236446 hours remaining, 205.703125 MB of memory in use. ENERGY: 177000 636.7935 1849.3835 1890.2013 95.6281 -212725.1778 18071.7869 116.5128 0.0000 34884.6184 -155180.2531 301.9988 -190064.8715 -155082.1744 299.9861 -80.9551 -50.4507 562448.2269 -2.4931 -2.4689 PRESSURE: 178000 -104.571 -59.8792 -128.691 -16.6154 -248.037 92.4109 -156.095 168.986 -306.658 GPRESSURE: 178000 -55.3775 -115.391 -174.726 22.5939 -194.296 132.451 -96.0847 153.838 -309.183 PRESSAVG: 178000 -12.8763 25.8509 0.183791 20.1702 -12.9862 35.052 32.3013 35.154 35.7925 GPRESSAVG: 178000 -13.0917 26.0126 -0.213309 19.8642 -12.6608 34.2784 32.3512 35.4919 35.7592 TIMING: 178000 CPU: 469.232, 0.00260457/step Wall: 469.232, 0.00260457/step, 0.232964 hours remaining, 205.843750 MB of memory in use. ENERGY: 178000 644.2758 1883.8249 1869.9327 104.4094 -212649.9387 17839.9261 117.4304 0.0000 34657.3024 -155532.8370 300.0309 -190190.1394 -155432.0573 299.8924 -219.7552 -186.2854 561613.1801 3.3100 3.3356 PRESSURE: 179000 -179.008 59.217 -13.7908 -25.0603 9.27537 -30.7314 38.1024 -55.7581 165.048 GPRESSURE: 179000 -162.673 64.4921 40.9398 -85.7531 62.7508 33.6758 -3.54639 -134.459 191.546 PRESSAVG: 179000 39.4987 17.4484 13.5928 28.2037 3.71297 2.48264 22.2362 0.868581 -29.7088 GPRESSAVG: 179000 39.6709 17.2343 13.5514 28.1306 3.53985 2.58768 22.4245 0.967825 -29.7555 TIMING: 179000 CPU: 471.826, 0.00259447/step Wall: 471.826, 0.00259447/step, 0.23134 hours remaining, 205.843750 MB of memory in use. ENERGY: 179000 635.2365 1848.8984 1884.1829 105.6564 -213071.5982 18170.9156 114.6452 0.0000 34708.0986 -155603.9647 300.4707 -190312.0633 -155502.9100 299.2907 -1.5616 30.5412 561511.2199 4.5010 4.4851 PRESSURE: 180000 44.4086 -38.1391 76.6036 -46.1294 -29.2268 -69.6668 12.1104 -109.211 55.5364 GPRESSURE: 180000 95.323 -32.1175 105.161 13.3618 11.9672 -48.0264 -8.75296 -107.108 62.1103 PRESSAVG: 180000 14.1884 0.315654 2.61696 9.28729 6.68399 -67.6956 -9.65687 -48.0072 -1.7988 GPRESSAVG: 180000 13.9663 0.619568 2.53276 9.18842 6.77869 -67.7313 -9.90048 -48.0684 -1.78077 TIMING: 180000 CPU: 474.452, 0.0026255/step Wall: 474.452, 0.0026255/step, 0.233377 hours remaining, 205.843750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 180000 652.1064 1833.3572 1913.5629 113.3883 -213037.0691 18204.6346 116.7061 0.0000 34734.1278 -155469.1858 300.6960 -190203.3136 -155374.6056 299.2203 23.5727 56.4668 561643.1954 6.3579 6.3214 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 180000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 180000 WRITING COORDINATES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 180000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 496.99 LDB: ============== END OF LOAD BALANCING =============== 496.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 496.992 LDB: ============= START OF LOAD BALANCING ============== 497.254 LDB: Largest compute 5788 load 0.018459 is 15.3% of average load 0.120569 LDB: Average compute 0.001358 is 1.1% of average load 0.120569 LDB: TIME 497.258 LOAD: AVG 0.120569 MAX 0.17326 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.844 MB LDB: TIME 497.258 LOAD: AVG 0.120569 MAX 0.17326 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.844 MB LDB: TIME 497.258 LOAD: AVG 0.120569 MAX 0.17326 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.844 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 497.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 497.264 PRESSURE: 181000 -31.3663 30.0243 -12.2297 -103.67 -109.398 34.864 -35.2236 102.902 -25.6597 GPRESSURE: 181000 46.9887 16.2392 23.3359 -69.4494 -82.1736 -43.1787 -50.9615 53.7592 -33.6839 PRESSAVG: 181000 -55.9436 -27.7435 25.3547 1.58936 -4.24048 0.458101 1.1518 8.13762 50.4608 GPRESSAVG: 181000 -55.7322 -27.8348 25.4175 1.81283 -4.23757 0.247422 1.46498 7.82616 50.377 TIMING: 181000 CPU: 478.043, 0.00359114/step Wall: 478.043, 0.00359114/step, 0.318215 hours remaining, 203.402344 MB of memory in use. ENERGY: 181000 630.5968 1803.5298 1889.6198 103.3715 -213009.6504 18361.5608 118.8905 0.0000 34594.0492 -155508.0320 299.4833 -190102.0811 -155416.2441 299.5935 -55.4747 -22.9563 562441.8136 -3.2411 -3.1976 PRESSURE: 182000 -399.887 -46.0621 -89.0803 15.3153 -26.4414 44.7086 -68.4964 -33.3276 -44.6729 GPRESSURE: 182000 -350.134 80.6954 -174.019 -31.2766 -6.42393 28.4052 -71.2802 8.29141 -19.4391 PRESSAVG: 182000 20.4718 5.06778 -29.3149 8.62128 -32.1398 -19.6893 -78.8148 6.532 0.136607 GPRESSAVG: 182000 20.3524 5.20717 -29.2993 8.29004 -32.1884 -19.4302 -78.9555 6.92464 0.223808 TIMING: 182000 CPU: 480.656, 0.00261362/step Wall: 480.656, 0.00261362/step, 0.230869 hours remaining, 203.402344 MB of memory in use. ENERGY: 182000 613.4554 1816.3836 1890.7771 108.3147 -212322.1471 17928.2968 115.2154 0.0000 34799.3560 -155050.3481 301.2607 -189849.7042 -154954.8992 300.2938 -157.0004 -125.3323 563249.3298 -3.8438 -3.8707 PRESSURE: 183000 92.7632 49.8175 -75.3061 68.83 25.3401 88.8794 -17.6206 202.069 200.914 GPRESSURE: 183000 93.8821 11.473 -149.727 136.547 74.4595 150.708 50.476 224.199 262.566 PRESSAVG: 183000 21.4589 21.01 -11.9359 15.504 -27.5376 34.448 30.6807 48.8925 11.3557 GPRESSAVG: 183000 21.7589 21.0601 -12.054 15.6944 -27.7061 34.2844 30.5854 48.9551 11.1773 TIMING: 183000 CPU: 483.258, 0.00260205/step Wall: 483.258, 0.00260205/step, 0.229125 hours remaining, 203.730469 MB of memory in use. ENERGY: 183000 608.7131 1783.1436 1898.6787 110.4637 -212588.8835 18283.1935 119.3261 0.0000 34589.3339 -155196.0308 299.4425 -189785.3648 -155093.9283 301.0541 106.3389 143.6359 563251.3955 1.7590 1.7434 PRESSURE: 184000 -277.31 -95.0798 111.871 -90.0857 30.4401 -82.64 71.4085 -95.8409 -199.006 GPRESSURE: 184000 -207.735 -9.07912 99.8249 -186.544 14.4435 -129.421 41.4296 -56.4803 -150.4 PRESSAVG: 184000 -26.5159 -17.1888 28.2338 23.1866 -8.93717 5.43538 10.3221 -8.29252 21.9233 GPRESSAVG: 184000 -26.7216 -17.2314 28.4077 22.912 -8.78955 5.51777 10.3298 -8.90985 22.2021 TIMING: 184000 CPU: 485.864, 0.00260586/step Wall: 485.864, 0.00260586/step, 0.228737 hours remaining, 203.730469 MB of memory in use. ENERGY: 184000 621.7895 1887.3206 1873.2679 101.5796 -212222.7296 17734.9483 122.2273 0.0000 34663.8010 -155217.7952 300.0872 -189881.5962 -155112.7756 300.5316 -148.6255 -114.5640 561681.1100 -4.5099 -4.4363 LDB: ============= START OF LOAD BALANCING ============== 507.454 LDB: ============== END OF LOAD BALANCING =============== 507.454 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 507.455 LDB: ============= START OF LOAD BALANCING ============== 507.724 LDB: Largest compute 5788 load 0.017921 is 14.9% of average load 0.120495 LDB: Average compute 0.001364 is 1.1% of average load 0.120495 LDB: TIME 507.728 LOAD: AVG 0.120495 MAX 0.171979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.402 MB LDB: TIME 507.728 LOAD: AVG 0.120495 MAX 0.171979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.402 MB LDB: TIME 507.728 LOAD: AVG 0.120495 MAX 0.171979 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.402 MB LDB: ============== END OF LOAD BALANCING =============== 507.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 507.734 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 185000 WRITING COORDINATES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART COORDINATES PRESSURE: 185000 -163.544 -11.2415 -59.4863 -45.1676 166.664 293.836 -83.9521 276.245 11.5499 GPRESSURE: 185000 -81.7411 -71.3226 -64.3942 24.5498 156.407 284.59 -82.0924 191.119 39.4033 PRESSAVG: 185000 -16.1627 -2.3775 14.3514 9.19851 -5.75701 20.8451 0.0339554 6.53004 31.2167 GPRESSAVG: 185000 -15.945 -2.50828 14.167 9.77923 -5.7444 20.46 -0.0539854 7.14431 30.9983 TIMING: 185000 CPU: 488.5, 0.00263532/step Wall: 488.5, 0.00263532/step, 0.230591 hours remaining, 203.402344 MB of memory in use. ENERGY: 185000 612.0420 1806.0609 1911.3816 111.6058 -212852.6015 18014.2528 128.8802 0.0000 34508.3770 -155760.0011 298.7417 -190268.3781 -155672.7552 299.1632 4.8899 38.0232 560930.4998 3.0990 3.1029 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 185000 WRITING VELOCITIES TO RESTART FILE AT STEP 185000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 186000 -152.01 -114.184 -165.098 -84.9177 -285.024 -38.5324 -186.128 60.071 -335.921 GPRESSURE: 186000 -112.87 -142.509 -151.103 2.38791 -241.21 -65.0648 -146.354 89.7308 -305.031 PRESSAVG: 186000 2.75014 19.7738 -6.57181 -1.01546 -6.51732 -20.0465 3.89477 4.13934 -1.73766 GPRESSAVG: 186000 2.89145 19.9706 -6.5691 -1.77441 -6.67314 -19.8982 3.86134 3.58052 -1.5336 TIMING: 186000 CPU: 491.125, 0.00262556/step Wall: 491.125, 0.00262556/step, 0.229007 hours remaining, 203.402344 MB of memory in use. ENERGY: 186000 633.5580 1825.7302 1884.2983 105.4141 -211945.7083 17567.9142 118.6999 0.0000 34357.3915 -155452.7021 297.4346 -189810.0936 -155355.1794 298.3441 -257.6519 -219.7038 562041.9396 -1.8349 -1.7718 PRESSURE: 187000 -124.543 82.76 31.5118 262.777 -85.6896 52.5946 -42.9581 25.0038 32.764 GPRESSURE: 187000 -77.1375 147.538 4.09195 202.554 -96.5506 43.9423 -58.2984 14.8951 97.0253 PRESSAVG: 187000 4.84851 -38.644 1.17253 -5.93632 17.6004 17.408 -6.64322 22.6946 2.37459 GPRESSAVG: 187000 4.8296 -38.8618 1.87657 -5.58873 17.7289 17.3981 -7.07269 23.2277 2.25653 TIMING: 187000 CPU: 493.744, 0.00261861/step Wall: 493.744, 0.00261861/step, 0.227674 hours remaining, 203.402344 MB of memory in use. ENERGY: 187000 626.8918 1850.4722 1894.7963 104.6128 -213273.9808 18439.1068 118.0138 0.0000 34776.0416 -155464.0455 301.0589 -190240.0871 -155365.0562 299.8141 -59.1562 -25.5543 564048.3492 8.2745 8.2717 PRESSURE: 188000 55.3232 -52.9862 -137.815 13.8736 187.809 -50.1619 -125.521 -44.6764 122.302 GPRESSURE: 188000 43.0698 44.064 -68.8787 9.04227 222.304 -103.771 -151.016 -36.7948 202.444 PRESSAVG: 188000 41.7049 26.7688 8.1736 7.17065 -17.1036 19.2922 -25.323 34.3688 -6.06594 GPRESSAVG: 188000 41.6457 26.9032 7.71572 7.0922 -17.2643 19.333 -24.8379 34.0014 -5.7837 TIMING: 188000 CPU: 496.339, 0.00259576/step Wall: 496.339, 0.00259576/step, 0.224966 hours remaining, 203.402344 MB of memory in use. ENERGY: 188000 617.8716 1834.6272 1864.2306 107.4389 -213101.3983 18281.1481 109.0695 0.0000 34422.7032 -155864.3093 298.0000 -190287.0125 -155772.3394 299.1082 121.8113 155.9395 560986.6556 6.1784 6.1993 LDB: ============= START OF LOAD BALANCING ============== 517.942 LDB: ============== END OF LOAD BALANCING =============== 517.942 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 517.943 LDB: ============= START OF LOAD BALANCING ============== 518.209 LDB: Largest compute 5841 load 0.018365 is 15.2% of average load 0.120558 LDB: Average compute 0.001360 is 1.1% of average load 0.120558 LDB: TIME 518.212 LOAD: AVG 0.120558 MAX 0.171992 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.402 MB LDB: TIME 518.213 LOAD: AVG 0.120558 MAX 0.171992 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.605 MB LDB: TIME 518.213 LOAD: AVG 0.120558 MAX 0.171992 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.605 MB LDB: ============== END OF LOAD BALANCING =============== 518.215 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 518.219 PRESSURE: 189000 30.8182 -84.7036 -43.4473 -62.3023 -6.29742 3.42312 -58.1514 -47.1668 -24.404 GPRESSURE: 189000 32.8074 -118.59 -16.2227 -40.8246 13.9751 68.6706 -72.975 -118.697 41.3756 PRESSAVG: 189000 -28.2339 6.73731 10.6347 30.5093 20.1605 -10.1872 -2.53026 9.35004 12.4146 GPRESSAVG: 189000 -28.3473 6.69588 10.9107 30.4081 20.1393 -10.4858 -2.34301 9.66934 12.2439 TIMING: 189000 CPU: 498.988, 0.00264872/step Wall: 498.988, 0.00264872/step, 0.22882 hours remaining, 203.507812 MB of memory in use. ENERGY: 189000 600.6086 1830.2193 1885.7379 111.8344 -212843.9074 18135.7643 116.0351 0.0000 34449.4684 -155714.2395 298.2317 -190163.7079 -155616.6616 298.5750 0.0389 29.3860 563454.0108 1.4470 1.3453 PRESSURE: 190000 -64.9738 123.243 -5.4481 22.3548 -156.152 -133.571 69.2064 -69.1485 -156.236 GPRESSURE: 190000 -37.3138 123.827 75.3514 8.95553 -207.365 -115.396 39.7555 -159.527 -27.5736 PRESSAVG: 190000 -16.848 -16.008 -13.5504 -9.52944 38.284 -18.4052 -10.7723 -15.169 -28.3519 GPRESSAVG: 190000 -16.5022 -15.765 -13.2507 -9.44301 38.0177 -18.0061 -11.1188 -14.9527 -28.2952 TIMING: 190000 CPU: 501.595, 0.00260684/step Wall: 501.595, 0.00260684/step, 0.224478 hours remaining, 203.562500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 190000 664.9500 1872.1376 1900.1133 103.3721 -212780.4535 17989.0273 127.3398 0.0000 34569.4472 -155554.0661 299.2704 -190123.5134 -155463.0774 299.8269 -125.7872 -90.7508 561941.0186 -2.3053 -2.2599 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 -232.47 -32.6094 47.0032 -107.131 -104.758 83.7149 39.8568 56.2349 -115.782 GPRESSURE: 191000 -195.757 -42.478 -33.2022 -4.03812 -81.0041 88.8592 92.3621 3.72583 -81.3657 PRESSAVG: 191000 -66.5715 30.0872 13.7952 0.336085 29.713 -13.5473 -6.94744 -10.3833 41.4931 GPRESSAVG: 191000 -66.449 30.0781 13.5119 0.0628819 29.5481 -13.6997 -6.82245 -10.8094 41.7179 TIMING: 191000 CPU: 504.359, 0.00276382/step Wall: 504.359, 0.00276382/step, 0.237228 hours remaining, 203.562500 MB of memory in use. ENERGY: 191000 634.6377 1836.9900 1862.8995 120.2293 -212748.4786 18047.6105 114.5815 0.0000 34724.0307 -155407.4994 300.6086 -190131.5302 -155310.1387 299.5675 -151.0033 -119.3757 561756.8219 1.5449 1.6057 PRESSURE: 192000 -415.286 -34.3617 34.26 -45.9386 -86.8942 -174.92 23.8775 -115.687 -340.424 GPRESSURE: 192000 -421.57 58.4823 20.0589 -110.271 -16.9672 -154.643 93.7792 -90.054 -294.071 PRESSAVG: 192000 28.1265 -12.5117 0.136946 7.35645 -21.1643 28.846 -18.3915 18.21 -6.21337 GPRESSAVG: 192000 28.0641 -12.6069 -0.125492 7.88003 -20.8643 28.9003 -18.1064 18.1904 -6.33783 TIMING: 192000 CPU: 506.957, 0.00259764/step Wall: 506.957, 0.00259764/step, 0.222242 hours remaining, 203.562500 MB of memory in use. ENERGY: 192000 620.8428 1867.1591 1844.7579 104.3206 -211991.3726 17543.8557 115.3216 0.0000 34497.5191 -155397.5959 298.6477 -189895.1150 -155303.8467 299.9272 -280.8680 -244.2028 563702.5025 0.2496 0.2873 LDB: ============= START OF LOAD BALANCING ============== 528.553 LDB: ============== END OF LOAD BALANCING =============== 528.553 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 528.555 LDB: ============= START OF LOAD BALANCING ============== 528.825 LDB: Largest compute 5788 load 0.018472 is 15.3% of average load 0.120400 LDB: Average compute 0.001363 is 1.1% of average load 0.120400 LDB: TIME 528.829 LOAD: AVG 0.1204 MAX 0.17028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.438 MB LDB: TIME 528.829 LOAD: AVG 0.1204 MAX 0.17028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.438 MB LDB: TIME 528.829 LOAD: AVG 0.1204 MAX 0.17028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.438 MB LDB: ============== END OF LOAD BALANCING =============== 528.831 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 528.835 PRESSURE: 193000 -274.849 -86.7581 -33.9394 77.9018 -63.5138 -138.527 -95.5547 -80.7158 -33.2148 GPRESSURE: 193000 -179.929 -38.6443 -39.074 113.32 -103.113 -66.6579 -150.369 -91.1097 11.7907 PRESSAVG: 193000 4.29685 19.6572 -3.8722 0.110809 9.63297 -39.2157 34.3953 -9.69052 -13.3599 GPRESSAVG: 193000 4.26094 20.2945 -3.90331 -0.258848 9.63402 -38.9132 34.2656 -9.82368 -13.163 TIMING: 193000 CPU: 509.617, 0.00266068/step Wall: 509.617, 0.00266068/step, 0.226897 hours remaining, 204.207031 MB of memory in use. ENERGY: 193000 631.5033 1856.8203 1880.4412 114.5768 -212573.0997 17956.5056 113.6493 0.0000 34723.8888 -155295.7144 300.6074 -190019.6032 -155207.6686 299.6092 -123.8593 -90.4171 561209.7892 0.1900 0.2440 PRESSURE: 194000 -183.596 -78.5598 147.293 -106.32 54.8958 -101.768 11.0886 -116.227 -188.061 GPRESSURE: 194000 -155.488 -103.162 221.275 -95.4013 35.1265 -120.137 -77.4376 -89.6423 -92.2916 PRESSAVG: 194000 -33.8546 -7.68158 3.47584 26.583 14.4577 -16.0899 -14.2375 -2.77088 26.0393 GPRESSAVG: 194000 -33.8278 -7.80099 3.37425 26.4684 14.4692 -16.4597 -14.2484 -2.67792 25.9697 TIMING: 194000 CPU: 512.294, 0.00267687/step Wall: 512.294, 0.00267687/step, 0.227534 hours remaining, 204.277344 MB of memory in use. ENERGY: 194000 616.7912 1832.2574 1893.0835 102.6854 -212638.9033 17969.7070 115.7828 0.0000 34541.3610 -155567.2350 299.0272 -190108.5960 -155468.8149 300.2090 -105.5871 -70.8843 562290.3145 2.2141 2.2037 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: 195000 -74.8608 -92.4316 53.2983 -116.475 1.42892 4.9653 -90.1149 16.815 -99.233 GPRESSURE: 195000 -71.904 -105.789 44.1858 -106.225 71.3213 -19.4395 -146.421 -24.4445 -67.5466 PRESSAVG: 195000 -24.0035 3.29683 -32.2606 -10.2671 30.3454 -20.8949 -67.4669 -26.7233 -6.69775 GPRESSAVG: 195000 -23.9776 2.83516 -31.921 -9.48818 30.2157 -20.4793 -67.8452 -26.7433 -6.59585 TIMING: 195000 CPU: 515.003, 0.00270863/step Wall: 515.003, 0.00270863/step, 0.229481 hours remaining, 204.277344 MB of memory in use. ENERGY: 195000 652.8946 1835.6895 1872.6931 103.8466 -212915.4571 18129.5362 116.3252 0.0000 34592.1534 -155612.3184 299.4669 -190204.4719 -155513.3299 298.9804 -57.5550 -22.7098 560970.0311 -0.1186 -0.1193 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 195000 PRESSURE: 196000 -177.783 115.737 151.448 250.683 -46.5198 14.1193 194.459 63.889 129.491 GPRESSURE: 196000 -133.045 85.9734 81.7399 273.098 -10.3685 25.7086 141.2 103.259 139.652 PRESSAVG: 196000 0.958559 37.7673 2.26204 6.46401 -33.4014 -18.7159 31.6262 -2.08155 19.9172 GPRESSAVG: 196000 0.909714 38.0884 2.08677 6.08141 -33.4064 -18.8957 32.1149 -1.9559 19.7289 TIMING: 196000 CPU: 517.617, 0.00261409/step Wall: 517.617, 0.00261409/step, 0.220746 hours remaining, 204.277344 MB of memory in use. ENERGY: 196000 621.1326 1841.9125 1909.6519 105.4562 -212898.7215 18229.5547 125.6908 0.0000 34691.9230 -155373.3998 300.3306 -190065.3228 -155282.4818 299.7063 -31.6039 -1.2539 563107.8087 -4.1752 -4.2559 LDB: ============= START OF LOAD BALANCING ============== 539.216 LDB: ============== END OF LOAD BALANCING =============== 539.216 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 539.217 LDB: ============= START OF LOAD BALANCING ============== 539.477 LDB: Largest compute 5788 load 0.018328 is 15.2% of average load 0.120411 LDB: Average compute 0.001357 is 1.1% of average load 0.120411 LDB: TIME 539.48 LOAD: AVG 0.120411 MAX 0.170375 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.777 MB LDB: TIME 539.481 LOAD: AVG 0.120411 MAX 0.170375 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.887 MB LDB: TIME 539.481 LOAD: AVG 0.120411 MAX 0.170375 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.887 MB LDB: ============== END OF LOAD BALANCING =============== 539.483 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 539.487 PRESSURE: 197000 30.377 -27.5626 1.76744 -52.2224 -87.3456 -130.513 54.2947 -137.468 -92.5557 GPRESSURE: 197000 40.5637 -123.855 26.7513 -0.113085 -43.7349 -149.772 54.1348 -94.76 -36.2721 PRESSAVG: 197000 -12.5634 22.6155 -2.91972 54.8337 23.9047 -25.2889 22.3137 -8.28464 -3.8149 GPRESSAVG: 197000 -12.4039 22.3045 -2.78829 54.9243 23.7801 -25.087 22.0927 -8.19439 -3.83078 TIMING: 197000 CPU: 520.255, 0.00263814/step Wall: 520.255, 0.00263814/step, 0.222044 hours remaining, 204.394531 MB of memory in use. ENERGY: 197000 625.3771 1867.3702 1902.9886 102.9691 -212736.0518 18265.2157 112.9054 0.0000 34574.5264 -155284.6992 299.3143 -189859.2255 -155192.6583 299.7069 -49.8414 -13.1478 563398.2006 2.5088 2.5152 PRESSURE: 198000 87.4334 15.0911 71.4697 77.3047 285.516 60.9051 74.5894 77.7072 190.829 GPRESSURE: 198000 133.68 23.7443 27.3446 70.4089 313.465 56.3513 102.105 100.815 221.929 PRESSAVG: 198000 -28.4582 13.6222 22.8433 53.4853 17.183 -7.43395 9.88897 -2.16828 5.51259 GPRESSAVG: 198000 -28.7202 13.482 23.092 53.5074 17.1009 -7.81162 10.0504 -2.2418 5.71489 TIMING: 198000 CPU: 522.867, 0.00261245/step Wall: 522.867, 0.00261245/step, 0.219155 hours remaining, 204.734375 MB of memory in use. ENERGY: 198000 584.1003 1827.9144 1883.6815 104.7058 -213067.6923 18424.8830 117.3168 0.0000 34495.6954 -155629.3952 298.6319 -190125.0906 -155531.5141 299.6593 187.9260 223.0246 560994.5306 -1.9209 -1.9681 PRESSURE: 199000 132.225 13.6752 -62.1203 -37.9821 124.326 182.085 -68.6363 110.36 -3.8498 GPRESSURE: 199000 168.068 83.1839 -65.8208 -86.6052 143.981 168.102 30.3224 87.5752 36.1129 PRESSAVG: 199000 14.5275 -13.4312 16.0006 7.60737 -6.29218 -23.7474 39.0655 -30.5716 2.96288 GPRESSAVG: 199000 14.9396 -13.2316 15.9087 7.48506 -6.21531 -23.397 38.9581 -30.4754 2.62947 TIMING: 199000 CPU: 525.465, 0.00259785/step Wall: 525.465, 0.00259785/step, 0.217209 hours remaining, 204.734375 MB of memory in use. ENERGY: 199000 631.2399 1839.6112 1882.8819 105.0522 -213022.8504 18145.4608 134.3126 0.0000 34471.4354 -155812.8563 298.4219 -190284.2917 -155714.0746 298.6658 84.2340 116.0539 560720.1729 3.7327 3.7846 PRESSURE: 200000 45.3223 -110.105 38.278 -53.9364 62.9137 23.0003 71.7792 21.7586 1.54756 GPRESSURE: 200000 52.1895 -142.425 91.5064 -108.139 68.2052 13.6576 53.6594 -7.07419 89.4705 PRESSAVG: 200000 -39.5346 21.4994 41.7533 19.6897 15.5399 1.65061 34.8972 -7.43987 24.0478 GPRESSAVG: 200000 -39.8699 21.253 41.7645 19.2427 15.6442 0.80864 34.6386 -6.96971 24.5536 TIMING: 200000 CPU: 528.07, 0.00260506/step Wall: 528.07, 0.00260506/step, 0.217088 hours remaining, 204.734375 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 200000 630.5027 1893.8160 1878.0066 111.5483 -213226.5034 18370.2390 112.9894 0.0000 34567.8655 -155661.5359 299.2567 -190229.4013 -155567.6877 298.7715 36.5945 69.9550 561702.2070 0.0177 0.1093 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 200000 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 LDB: ============= START OF LOAD BALANCING ============== 549.678 LDB: ============== END OF LOAD BALANCING =============== 549.678 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 549.679 LDB: ============= START OF LOAD BALANCING ============== 549.938 LDB: Largest compute 5788 load 0.018014 is 15.0% of average load 0.120392 LDB: Average compute 0.001359 is 1.1% of average load 0.120392 LDB: TIME 549.942 LOAD: AVG 0.120392 MAX 0.170151 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.922 MB LDB: TIME 549.942 LOAD: AVG 0.120392 MAX 0.170151 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.988 MB LDB: TIME 549.942 LOAD: AVG 0.120392 MAX 0.170151 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.988 MB LDB: ============== END OF LOAD BALANCING =============== 549.944 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 549.948 PRESSURE: 201000 -157.565 39.6878 86.9856 -11.3038 -355.505 -124.432 -15.2944 -135.067 -20.9072 GPRESSURE: 201000 -84.9939 98.0263 84.5811 -9.76021 -332.228 -171.056 4.4416 -152.023 -7.10308 PRESSAVG: 201000 5.73585 0.656381 31.3477 15.1778 -38.6659 -25.3629 31.4944 -9.98431 36.4401 GPRESSAVG: 201000 5.71001 0.793387 31.6545 15.0725 -38.3466 -24.5451 30.9296 -10.8414 36.415 TIMING: 201000 CPU: 530.708, 0.00263757/step Wall: 530.708, 0.00263757/step, 0.219065 hours remaining, 204.195312 MB of memory in use. ENERGY: 201000 646.8604 1857.7483 1875.8296 93.6055 -212991.4729 17983.3146 121.2764 0.0000 34506.4032 -155906.4349 298.7246 -190412.8381 -155806.5836 298.7150 -177.9923 -141.4417 562879.7845 1.1700 1.2595 PRESSURE: 202000 -170.243 -118.86 33.7008 -102.189 111.558 -128.322 1.14029 -95.1964 69.151 GPRESSURE: 202000 -181.777 -89.3664 0.59954 -53.6959 167.166 -163.636 -22.7606 -145.872 118.62 PRESSAVG: 202000 14.7669 19.5658 13.7835 15.4168 -3.26322 -0.378297 25.841 18.0732 -18.0865 GPRESSAVG: 202000 14.9964 19.3618 13.4215 15.7702 -2.98831 -0.4837 25.8803 18.4311 -18.2717 TIMING: 202000 CPU: 533.322, 0.00261403/step Wall: 533.322, 0.00261403/step, 0.216383 hours remaining, 204.339844 MB of memory in use. ENERGY: 202000 643.7785 1861.0083 1883.5722 109.0407 -213237.7662 18257.0349 121.9006 0.0000 34373.8063 -155987.6249 297.5767 -190361.4311 -155896.8687 298.1520 3.4887 34.6696 562177.0825 -2.1943 -2.0879 PRESSURE: 203000 43.4897 -4.53364 20.7383 86.9031 105.254 -11.1301 91.3687 126.573 -126.711 GPRESSURE: 203000 87.7645 -36.6417 132.84 126.811 132.432 88.3273 59.3931 41.6424 -86.771 PRESSAVG: 203000 -33.5384 19.6537 -7.47596 54.2662 0.523603 17.0785 -22.7964 14.0062 19.7311 GPRESSAVG: 203000 -33.4023 19.2654 -7.17632 54.2487 0.225816 16.7303 -22.6206 14.0621 19.8274 TIMING: 203000 CPU: 535.928, 0.00260613/step Wall: 535.928, 0.00260613/step, 0.215006 hours remaining, 204.339844 MB of memory in use. ENERGY: 203000 632.3454 1840.1121 1885.5572 108.4446 -213441.0541 18364.9649 117.5879 0.0000 34512.8036 -155979.2384 298.7800 -190492.0420 -155887.0182 298.0617 7.3441 44.4752 562240.1971 -4.4279 -4.4497 PRESSURE: 204000 -231.083 -120.822 100.638 -43.2529 196.758 -214.464 80.7181 -228.566 126.254 GPRESSURE: 204000 -147.339 -90.7876 15.2403 48.9226 176.718 -291.441 90.5613 -146.06 158.798 PRESSAVG: 204000 -5.27878 8.02799 14.4501 62.7427 -4.58793 -2.13988 69.3816 3.35135 -5.2036 GPRESSAVG: 204000 -5.07247 8.95914 14.322 62.4613 -4.54102 -2.2364 69.7141 3.39302 -5.45346 TIMING: 204000 CPU: 538.525, 0.00259734/step Wall: 538.525, 0.00259734/step, 0.213559 hours remaining, 204.339844 MB of memory in use. ENERGY: 204000 604.2007 1835.1865 1895.0855 107.0520 -212843.3283 18232.2887 112.5376 0.0000 34491.7438 -155565.2333 298.5977 -190056.9771 -155467.4708 298.1953 30.6433 62.7254 562226.7318 -5.0234 -5.0223 LDB: ============= START OF LOAD BALANCING ============== 560.112 LDB: ============== END OF LOAD BALANCING =============== 560.112 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 560.114 LDB: ============= START OF LOAD BALANCING ============== 560.373 LDB: Largest compute 5788 load 0.018063 is 15.0% of average load 0.120395 LDB: Average compute 0.001358 is 1.1% of average load 0.120395 LDB: TIME 560.377 LOAD: AVG 0.120395 MAX 0.171029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.207 MB LDB: TIME 560.377 LOAD: AVG 0.120395 MAX 0.171029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.32 MB LDB: TIME 560.377 LOAD: AVG 0.120395 MAX 0.171029 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.32 MB LDB: ============== END OF LOAD BALANCING =============== 560.379 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 560.383 PRESSURE: 205000 -142.301 138.65 19.5011 -0.818437 240.928 -83.2575 -30.9577 -134.397 66.0602 GPRESSURE: 205000 -143.677 144.218 132.143 51.7522 250.327 -86.3628 11.1456 -166.906 152.554 PRESSAVG: 205000 -0.768197 -6.7998 -31.2015 13.8076 29.1845 -21.8838 -14.2814 -32.8857 4.26754 GPRESSAVG: 205000 -0.704693 -7.30748 -31.0031 14.1245 28.7646 -21.2796 -14.1784 -33.1577 4.39082 TIMING: 205000 CPU: 541.139, 0.00261328/step Wall: 541.139, 0.00261328/step, 0.214144 hours remaining, 204.988281 MB of memory in use. ENERGY: 205000 618.2750 1841.2598 1868.4313 115.2928 -212958.1362 18184.3466 121.9815 0.0000 34567.8736 -155640.6756 299.2567 -190208.5492 -155542.4236 299.8246 54.8958 86.4015 561291.4951 10.8946 10.8169 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 222.436 53.5298 16.1389 211.009 -15.5784 -72.0965 87.4386 -58.6556 242.428 GPRESSURE: 206000 230.974 13.149 36.5994 284.451 35.115 -82.3444 5.56236 -63.2512 273.398 PRESSAVG: 206000 9.98707 3.54454 -11.1209 -18.5986 -33.2407 -11.2377 27.2615 -20.985 23.2579 GPRESSAVG: 206000 9.61901 3.85458 -10.9641 -18.6901 -33.0587 -11.306 27.1503 -20.9708 23.4157 TIMING: 206000 CPU: 543.877, 0.00273872/step Wall: 543.877, 0.00273872/step, 0.223662 hours remaining, 205.191406 MB of memory in use. ENERGY: 206000 634.5307 1850.2829 1892.6696 104.9037 -213421.0113 18464.3836 127.3428 0.0000 34521.4506 -155825.4475 298.8549 -190346.8981 -155728.4157 298.9706 149.7619 179.8289 560813.8370 0.0014 -0.0080 PRESSURE: 207000 34.3216 -64.4507 -108.294 -141.335 -45.9718 -116.803 -207.887 -97.5476 -71.1748 GPRESSURE: 207000 16.1635 -152.578 -88.9648 -95.6847 7.59407 -78.6182 -173.626 -39.3686 0.289785 PRESSAVG: 207000 27.4581 -7.48923 -5.06838 29.9386 -40.373 -12.5487 9.16784 -19.4237 19.1435 GPRESSAVG: 207000 27.3904 -7.65946 -5.07848 29.7564 -40.2325 -12.9583 9.34209 -19.2462 18.7854 TIMING: 207000 CPU: 546.462, 0.00258441/step Wall: 546.462, 0.00258441/step, 0.210342 hours remaining, 205.191406 MB of memory in use. ENERGY: 207000 619.1636 1845.1969 1889.6323 98.7455 -212624.6310 17992.7010 115.7931 0.0000 34761.3777 -155302.0210 300.9319 -190063.3987 -155206.6656 299.3256 -27.6083 8.0158 561368.3570 2.0762 1.9811 PRESSURE: 208000 -378.794 14.9849 52.67 151.983 -84.9782 133.041 -57.1172 154.155 -223.326 GPRESSURE: 208000 -318.137 84.2903 7.22166 71.1514 -89.7258 119.255 35.54 185.38 -189.088 PRESSAVG: 208000 23.7293 9.33955 21.5875 25.501 20.118 7.12395 36.329 5.63953 -33.2828 GPRESSAVG: 208000 23.8769 9.26121 21.4974 25.6088 19.8429 7.3551 36.2051 5.7704 -33.0968 TIMING: 208000 CPU: 549.074, 0.00261274/step Wall: 549.074, 0.00261274/step, 0.211922 hours remaining, 205.191406 MB of memory in use. ENERGY: 208000 612.9744 1748.8370 1870.8156 111.8699 -212425.9480 17755.4283 101.0804 0.0000 34936.6087 -155288.3336 302.4489 -190224.9423 -155191.5186 300.1544 -229.0328 -198.9837 563499.8961 3.5215 3.5410 LDB: ============= START OF LOAD BALANCING ============== 570.659 LDB: ============== END OF LOAD BALANCING =============== 570.659 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 570.66 LDB: ============= START OF LOAD BALANCING ============== 570.92 LDB: Largest compute 5788 load 0.018111 is 15.0% of average load 0.120385 LDB: Average compute 0.001363 is 1.1% of average load 0.120385 LDB: TIME 570.923 LOAD: AVG 0.120385 MAX 0.169852 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.789 MB LDB: TIME 570.924 LOAD: AVG 0.120385 MAX 0.169852 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.789 MB LDB: TIME 570.924 LOAD: AVG 0.120385 MAX 0.169852 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.789 MB LDB: ============== END OF LOAD BALANCING =============== 570.926 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 570.93 PRESSURE: 209000 -15.6034 29.1621 140.192 60.1985 156.459 55.2743 199.627 -53.9463 -418.055 GPRESSURE: 209000 7.52425 -5.16389 233.383 57.1915 209.252 -26.1873 111.614 -79.6909 -387.957 PRESSAVG: 209000 -12.3325 27.22 -36.959 13.0258 -4.40966 -20.8926 -3.28715 -32.0242 15.8135 GPRESSAVG: 209000 -12.2705 27.0628 -37.2831 12.7008 -4.45921 -20.8548 -3.13959 -31.9956 15.8641 TIMING: 209000 CPU: 551.678, 0.00260358/step Wall: 551.678, 0.00260358/step, 0.210456 hours remaining, 203.949219 MB of memory in use. ENERGY: 209000 675.3786 1822.5212 1896.0954 92.0309 -212919.0109 18271.8415 115.2853 0.0000 34684.8363 -155361.0218 300.2693 -190045.8581 -155267.9530 299.9474 -92.3998 -57.0605 562518.4416 -0.3095 -0.2886 PRESSURE: 210000 -96.8817 105.118 269.737 154.655 218.502 0.817878 155.38 69.2281 -44.1155 GPRESSURE: 210000 -45.0585 121.937 223.904 167.313 258.623 105.742 126.864 51.9257 -28.917 PRESSAVG: 210000 -9.63156 10.5822 16.8539 15.1421 19.2554 19.1455 -16.0513 31.9364 -26.4544 GPRESSAVG: 210000 -9.94618 10.9101 16.8643 14.9046 19.483 19.2812 -16.294 31.7587 -26.2668 TIMING: 210000 CPU: 554.268, 0.00259019/step Wall: 554.268, 0.00259019/step, 0.208654 hours remaining, 203.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 210000 600.6411 1838.5150 1896.1791 116.5421 -212733.9462 18207.4820 123.2641 0.0000 34787.9156 -155163.4073 301.1617 -189951.3229 -155068.1531 300.0317 25.8349 61.5492 562378.2960 -5.6102 -5.5766 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 -14.0103 154.629 -106.801 146.208 -113.041 -86.3295 -85.1658 -75.4522 208.585 GPRESSURE: 211000 23.592 207.912 -133.285 103.263 -71.0038 -72.5145 -92.3103 -62.8542 224.324 PRESSAVG: 211000 0.750303 -20.278 -6.44933 35.3505 -24.494 7.0911 65.2056 16.4483 38.9327 GPRESSAVG: 211000 0.870753 -20.2146 -6.34139 35.4377 -24.465 7.2671 65.4725 16.6068 38.9294 TIMING: 211000 CPU: 556.999, 0.00273036/step Wall: 556.999, 0.00273036/step, 0.219187 hours remaining, 203.949219 MB of memory in use. ENERGY: 211000 636.8129 1865.9253 1868.7088 111.6510 -212758.0491 18156.7688 110.2552 0.0000 34659.7428 -155348.1843 300.0521 -190007.9272 -155244.6061 299.9178 27.1781 58.9707 561713.7957 5.0630 5.1117 PRESSURE: 212000 -285.001 13.64 -103.192 34.3382 -138.145 -52.573 -172.933 -62.8237 11.1313 GPRESSURE: 212000 -251.292 16.1452 -103.56 40.4521 -188.475 21.6519 -118.277 -85.133 124.883 PRESSAVG: 212000 -21.3453 -1.16204 -17.9283 -46.9488 13.2894 -15.0468 -0.953665 -12.4815 -3.80779 GPRESSAVG: 212000 -21.3254 -1.51148 -18.0134 -46.7598 13.0575 -15.1801 -1.08048 -12.7044 -3.86188 TIMING: 212000 CPU: 559.588, 0.00258907/step Wall: 559.588, 0.00258907/step, 0.207126 hours remaining, 203.949219 MB of memory in use. ENERGY: 212000 625.8721 1855.5639 1857.3996 111.6686 -213037.1944 18172.5414 118.7452 0.0000 34582.3888 -155713.0149 299.3824 -190295.4037 -155615.9822 299.3174 -137.3384 -104.9610 563526.5317 -3.9546 -4.0433 LDB: ============= START OF LOAD BALANCING ============== 581.176 LDB: ============== END OF LOAD BALANCING =============== 581.176 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 581.178 LDB: ============= START OF LOAD BALANCING ============== 581.439 LDB: Largest compute 5788 load 0.018231 is 15.1% of average load 0.120453 LDB: Average compute 0.001360 is 1.1% of average load 0.120453 LDB: TIME 581.442 LOAD: AVG 0.120453 MAX 0.171842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 202.926 MB LDB: TIME 581.442 LOAD: AVG 0.120453 MAX 0.171842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.926 MB LDB: TIME 581.443 LOAD: AVG 0.120453 MAX 0.171842 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 202.926 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 581.444 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 581.449 PRESSURE: 213000 188.876 -25.7367 68.8544 -17.0828 -30.5173 17.9431 176.339 101.872 135.105 GPRESSURE: 213000 199.689 -110.029 83.9647 35.4757 -20.5167 -58.1931 155.734 133.359 218.753 PRESSAVG: 213000 17.3315 31.4854 18.8106 15.1632 -0.167699 2.04774 27.8448 3.75893 -1.59574 GPRESSAVG: 213000 17.3221 31.3296 18.6564 15.5756 -0.274535 2.29317 27.9106 3.994 -1.6178 TIMING: 213000 CPU: 562.213, 0.00262514/step Wall: 562.213, 0.00262514/step, 0.209282 hours remaining, 204.152344 MB of memory in use. ENERGY: 213000 598.5673 1882.8064 1864.2598 113.0727 -213332.0966 18340.4427 126.9602 0.0000 34362.5876 -156043.4000 297.4796 -190405.9875 -155954.4989 298.2733 97.8214 132.6416 561348.9933 5.1894 5.1433 PRESSURE: 214000 -46.0459 -90.9003 -167.601 -63.069 112.038 151.156 -202.145 77.8726 -289.576 GPRESSURE: 214000 -80.7369 -93.397 -148.301 -94.4457 163.09 141.708 -122.493 89.3562 -206.311 PRESSAVG: 214000 55.0998 -17.9753 -32.4995 20.0935 -28.6696 -10.4778 -26.9399 3.94925 -21.8183 GPRESSAVG: 214000 54.8866 -17.9049 -32.7073 19.8502 -28.6128 -10.5762 -27.2584 3.63877 -21.7095 TIMING: 214000 CPU: 564.817, 0.00260404/step Wall: 564.817, 0.00260404/step, 0.206876 hours remaining, 204.355469 MB of memory in use. ENERGY: 214000 651.4846 1825.0823 1875.1218 106.2442 -212704.9499 18156.5178 125.0248 0.0000 34378.2129 -155587.2614 297.6148 -189965.4743 -155495.5326 298.8838 -74.5278 -41.3194 562077.5694 1.5373 1.5214 PRESSURE: 215000 90.0272 62.9132 95.0131 32.658 -146.675 -70.4201 25.5081 -38.4811 166.807 GPRESSURE: 215000 130.592 53.4347 86.4719 49.7177 -83.1425 -47.7745 114.309 -26.0937 157.877 PRESSAVG: 215000 25.0054 -2.96627 -2.14194 -10.2716 16.2772 18 -33.3073 13.7874 -40.3207 GPRESSAVG: 215000 25.125 -2.40428 -2.11998 -10.6726 16.1697 17.8284 -32.8667 14.1134 -40.4876 TIMING: 215000 CPU: 567.411, 0.00259366/step Wall: 567.411, 0.00259366/step, 0.205332 hours remaining, 204.355469 MB of memory in use. ENERGY: 215000 601.5587 1836.8198 1881.0687 112.1966 -213008.8627 18305.2164 124.5343 0.0000 34777.9493 -155369.5188 301.0754 -190147.4681 -155274.0217 300.1269 36.7198 68.4421 562094.9907 0.3206 0.2691 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 215000 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: 216000 -186.023 -118.824 -38.1692 -59.6772 126.502 197.964 -208.539 170.656 133.353 GPRESSURE: 216000 -178.418 -16.8977 -13.7923 -3.18924 194.705 242.336 -213.543 150.415 158.605 PRESSAVG: 216000 5.86649 7.76695 -1.99898 -33.6942 -9.4081 -8.39747 -13.775 -14.6706 4.09759 GPRESSAVG: 216000 6.03065 7.27896 -1.66507 -33.6659 -9.55823 -8.2452 -13.7843 -14.7389 4.00359 TIMING: 216000 CPU: 570.034, 0.00262378/step Wall: 570.034, 0.00262378/step, 0.206987 hours remaining, 204.355469 MB of memory in use. ENERGY: 216000 629.3209 1789.0043 1867.9026 96.7789 -212553.3234 18143.1415 127.1808 0.0000 34686.9587 -155213.0357 300.2877 -189899.9943 -155116.3313 299.3897 24.6106 58.2973 562451.3497 0.1853 0.1587 LDB: ============= START OF LOAD BALANCING ============== 591.628 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 591.628 LDB: =============== DONE WITH MIGRATION ================ 591.63 LDB: ============= START OF LOAD BALANCING ============== 591.89 LDB: Largest compute 5788 load 0.018705 is 15.5% of average load 0.120501 LDB: Average compute 0.001359 is 1.1% of average load 0.120501 LDB: TIME 591.894 LOAD: AVG 0.120501 MAX 0.169298 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.719 MB LDB: TIME 591.894 LOAD: AVG 0.120501 MAX 0.169298 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: TIME 591.894 LOAD: AVG 0.120501 MAX 0.169298 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.797 MB LDB: ============== END OF LOAD BALANCING =============== 591.896 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 591.9 PRESSURE: 217000 -25.9875 49.768 235.52 145.208 -154.387 122.996 89.0356 183.664 -2.89528 GPRESSURE: 217000 47.8423 30.438 183.187 173.256 -130.574 31.7136 44.9535 185.559 0.756041 PRESSAVG: 217000 30.1961 15.7132 9.81121 30.3101 -16.6719 30.8286 30.7871 19.1283 -10.7352 GPRESSAVG: 217000 30.3941 15.902 10.1839 29.9408 -17.0433 30.7603 30.9648 19.0186 -10.5727 TIMING: 217000 CPU: 572.649, 0.0026151/step Wall: 572.649, 0.0026151/step, 0.205576 hours remaining, 204.636719 MB of memory in use. ENERGY: 217000 608.5903 1820.5675 1875.4856 103.7738 -212675.0516 18112.3441 125.8424 0.0000 34624.1587 -155404.2891 299.7440 -190028.4478 -155305.0490 299.6202 -61.0899 -27.3251 562527.5319 0.9297 0.9260 PRESSURE: 218000 23.3134 -125.638 -250.338 -12.5526 30.7681 34.5615 -84.1296 -13.8549 -116.804 GPRESSURE: 218000 50.0294 -124.117 -260.89 -44.0107 68.0983 47.5728 -41.9291 2.39176 -80.218 PRESSAVG: 218000 -23.9667 -3.97574 14.4971 -21.8618 24.7299 25.2091 5.62601 40.1443 -0.967012 GPRESSAVG: 218000 -24.0587 -3.87255 14.5502 -21.1436 25.0086 24.898 5.45982 39.9839 -0.995533 TIMING: 218000 CPU: 575.237, 0.00258752/step Wall: 575.237, 0.00258752/step, 0.202689 hours remaining, 204.839844 MB of memory in use. ENERGY: 218000 657.8574 1793.4832 1902.8521 96.2865 -212687.8634 17923.3436 120.8823 0.0000 34420.2264 -155772.9319 297.9785 -190193.1583 -155677.3537 299.1664 -20.9073 12.6366 561242.8470 -0.0680 -0.0152 PRESSURE: 219000 -200.224 106.165 -19.3774 143.271 25.234 52.1495 146.785 -19.6785 -33.6253 GPRESSURE: 219000 -185.779 129.825 42.805 118.927 95.66 82.1772 158.615 -68.4138 -13.0596 PRESSAVG: 219000 -40.4281 -9.08057 -20.9349 23.9697 12.5051 -0.149683 -29.2105 7.04801 7.16859 GPRESSAVG: 219000 -40.6223 -8.99875 -21.1886 23.4839 12.5871 -0.0467051 -29.1618 7.38598 7.2857 TIMING: 219000 CPU: 577.848, 0.00261097/step Wall: 577.848, 0.00261097/step, 0.203801 hours remaining, 204.839844 MB of memory in use. ENERGY: 219000 621.1012 1857.5852 1890.6131 109.0080 -212854.2168 17923.2635 123.3582 0.0000 34545.4744 -155783.8133 299.0628 -190329.2876 -155686.8148 299.3241 -69.5383 -34.3927 562263.8031 -6.9181 -6.9165 PRESSURE: 220000 -62.7306 -6.70512 103.956 103.574 -207.459 -262.084 159.261 -171.563 133.037 GPRESSURE: 220000 -34.2278 74.2689 88.1022 154.237 -138.848 -173.242 140.625 -165.789 136.2 PRESSAVG: 220000 -44.576 -11.3758 10.2778 -39.58 35.7678 5.0858 19.3424 11.2376 19.6733 GPRESSAVG: 220000 -44.8339 -11.8276 10.1068 -39.5149 36.1318 5.14289 19.4672 11.1619 19.6736 TIMING: 220000 CPU: 580.458, 0.00260986/step Wall: 580.458, 0.00260986/step, 0.202989 hours remaining, 204.839844 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 220000 641.9911 1843.4718 1880.3500 107.6574 -212824.1934 18230.7864 118.2996 0.0000 34464.8952 -155536.7419 298.3652 -190001.6372 -155436.4895 299.1102 -45.7176 -12.2919 563483.2887 3.6217 3.6571 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 ============== 602.207 LDB: ============== END OF LOAD BALANCING =============== 602.207 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 602.209 LDB: ============= START OF LOAD BALANCING ============== 602.47 LDB: Largest compute 5841 load 0.018034 is 15.0% of average load 0.120517 LDB: Average compute 0.001359 is 1.1% of average load 0.120517 LDB: TIME 602.473 LOAD: AVG 0.120517 MAX 0.171949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.691 MB LDB: TIME 602.474 LOAD: AVG 0.120517 MAX 0.171949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.762 MB LDB: TIME 602.474 LOAD: AVG 0.120517 MAX 0.171949 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.762 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 602.475 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 602.48 PRESSURE: 221000 -141.154 -60.3625 -40.8753 102.125 -90.2877 -147.025 63.0881 -175.601 -197.789 GPRESSURE: 221000 -110.581 -109.283 12.1408 93.4186 -43.1647 -171.88 67.8659 -135.314 -161.507 PRESSAVG: 221000 -23.0703 24.9791 36.515 36.6838 1.17587 -5.72459 -2.50871 -15.3015 4.73161 GPRESSAVG: 221000 -23.0731 25.0118 36.5908 36.778 0.861087 -5.73684 -2.30821 -15.3206 4.86805 TIMING: 221000 CPU: 583.237, 0.00277922/step Wall: 583.237, 0.00277922/step, 0.21539 hours remaining, 204.210938 MB of memory in use. ENERGY: 221000 665.0667 1835.5175 1885.4201 105.3188 -212878.9739 18017.3537 114.6939 0.0000 34548.7526 -155706.8506 299.0912 -190255.6032 -155614.4741 298.8640 -143.0771 -105.0842 562561.8811 -5.7210 -5.7813 PRESSURE: 222000 -182.896 -66.9613 -3.62554 109.592 50.3852 -103.931 34.6562 -195.97 63.8716 GPRESSURE: 222000 -143.92 -49.0939 0.997434 29.0434 144.301 -60.0484 41.9077 -238.585 35.957 PRESSAVG: 222000 -16.5393 -49.4413 -20.5703 -55.7155 45.3391 -60.8046 1.73125 -45.6095 -11.2381 GPRESSAVG: 222000 -16.0385 -49.132 -20.7821 -55.5821 44.9734 -60.5634 1.79509 -45.245 -11.3115 TIMING: 222000 CPU: 585.829, 0.00259249/step Wall: 585.829, 0.00259249/step, 0.200198 hours remaining, 204.277344 MB of memory in use. ENERGY: 222000 603.1543 1874.8420 1897.4435 109.2135 -212874.2380 18084.8761 123.9348 0.0000 34604.4149 -155576.3587 299.5731 -190180.7736 -155474.9264 299.0381 -22.8798 12.1125 561660.9253 5.8539 5.8745 PRESSURE: 223000 17.6513 -234.229 -123.413 -105.973 161.765 95.5101 -157.979 -27.7602 -190.3 GPRESSURE: 223000 26.0678 -245.616 -74.7171 -53.4757 218.888 23.0773 -149.112 -21.9269 -156.059 PRESSAVG: 223000 7.75785 -28.8003 -20.9115 -13.1084 -2.73655 16.651 -47.8696 -12.698 11.7253 GPRESSAVG: 223000 7.58351 -28.7712 -20.6382 -12.7903 -2.35266 16.8548 -47.9913 -12.6085 11.737 TIMING: 223000 CPU: 588.422, 0.0025927/step Wall: 588.422, 0.0025927/step, 0.199494 hours remaining, 204.277344 MB of memory in use. ENERGY: 223000 638.6821 1835.4139 1875.5399 97.7428 -212897.7952 18178.2500 119.9335 0.0000 34669.0150 -155483.2181 300.1323 -190152.2331 -155391.8095 299.4053 -3.6278 29.6320 561328.3817 5.5822 5.6560 PRESSURE: 224000 4.5801 113.462 53.806 92.8918 -97.0325 -180.508 148.566 -119.505 -180.918 GPRESSURE: 224000 -11.191 101.179 87.1264 106.18 -134.545 -179.038 89.0495 -63.1737 -41.9762 PRESSAVG: 224000 -2.08132 -4.37375 -2.25417 -28.4418 -31.9175 1.08768 -0.247193 -2.01863 41.1953 GPRESSAVG: 224000 -2.04179 -4.57846 -2.38205 -28.1461 -32.1251 0.885707 -0.365696 -2.41075 41.3978 TIMING: 224000 CPU: 591.026, 0.00260407/step Wall: 591.026, 0.00260407/step, 0.199645 hours remaining, 204.277344 MB of memory in use. ENERGY: 224000 631.1385 1833.5710 1861.8826 103.5576 -212943.6968 18133.8188 117.7665 0.0000 34694.0118 -155567.9500 300.3487 -190261.9618 -155475.8194 299.2892 -91.1235 -62.5706 563226.7864 2.3988 2.4103 LDB: ============= START OF LOAD BALANCING ============== 612.613 LDB: ============== END OF LOAD BALANCING =============== 612.613 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 612.614 LDB: ============= START OF LOAD BALANCING ============== 612.875 LDB: Largest compute 5841 load 0.017973 is 14.9% of average load 0.120469 LDB: Average compute 0.001357 is 1.1% of average load 0.120469 LDB: TIME 612.878 LOAD: AVG 0.120469 MAX 0.171167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.797 MB LDB: TIME 612.878 LOAD: AVG 0.120469 MAX 0.171167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.93 MB LDB: TIME 612.879 LOAD: AVG 0.120469 MAX 0.171167 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 612.88 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 612.885 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: 225000 118.492 -149.554 -35.435 -208.268 380.21 152.512 -60.1724 154.123 -21.2599 GPRESSURE: 225000 132.529 -168.241 -95.1411 -223.88 423.3 180.897 6.26205 174.784 22.7308 PRESSAVG: 225000 -3.5205 -37.1962 -9.72851 24.2436 18.3328 -1.48352 34.5258 -4.89875 -12.3915 GPRESSAVG: 225000 -3.35698 -36.5486 -9.63774 23.7916 18.2279 -1.42107 34.651 -4.52226 -12.4519 TIMING: 225000 CPU: 593.762, 0.00273612/step Wall: 593.762, 0.00273612/step, 0.209009 hours remaining, 202.925781 MB of memory in use. ENERGY: 225000 596.1139 1835.2850 1913.2655 106.0310 -212974.1780 18230.7714 117.7504 0.0000 34772.6767 -155402.2840 301.0297 -190174.9607 -155310.9765 299.9617 159.1475 192.8532 559819.3253 0.8069 0.8063 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 225000 PRESSURE: 226000 0.56105 -34.4734 64.5285 -121.35 21.3794 -79.3781 36.8361 -29.965 -150.349 GPRESSURE: 226000 39.3229 -47.4774 27.7332 -109.743 78.4271 -125.488 13.1997 -6.17422 -143.426 PRESSAVG: 226000 -18.1876 -19.7858 -22.4606 -30.6976 9.29082 1.61969 -1.83151 1.87751 1.12729 GPRESSAVG: 226000 -18.17 -20 -22.7185 -30.8137 9.33437 1.44747 -1.96334 2.13398 1.05765 TIMING: 226000 CPU: 596.373, 0.00261074/step Wall: 596.373, 0.00261074/step, 0.198706 hours remaining, 202.925781 MB of memory in use. ENERGY: 226000 677.7245 1870.9420 1871.5167 98.0739 -212959.8255 18224.3333 116.4904 0.0000 34652.0639 -155448.6808 299.9856 -190100.7447 -155346.9414 300.5590 -42.8030 -8.5586 563698.1736 -2.5898 -2.5926 PRESSURE: 227000 -30.7185 -19.0998 82.7017 -17.4466 1.55753 90.3354 -15.1576 164.156 113.79 GPRESSURE: 227000 -12.4308 47.2439 135.208 -39.507 35.706 21.8936 -39.3418 173.878 155.374 PRESSAVG: 227000 19.2159 15.9519 12.1112 11.9496 -21.6891 -10.6507 -28.6457 -7.30522 -3.35376 GPRESSAVG: 227000 19.1769 16.0887 12.1332 11.3936 -21.7059 -10.2506 -28.5861 -7.64003 -3.28826 TIMING: 227000 CPU: 598.976, 0.00260269/step Wall: 598.976, 0.00260269/step, 0.197371 hours remaining, 202.925781 MB of memory in use. ENERGY: 227000 608.5671 1846.1143 1880.9910 98.5272 -212570.0443 18058.7970 124.9637 0.0000 34745.1386 -155206.9454 300.7913 -189952.0841 -155109.5696 300.2485 28.2098 59.5498 561870.4665 -1.9423 -1.9391 PRESSURE: 228000 46.5603 32.2549 143.242 -26.7122 10.5249 29.4133 23.206 -33.0248 55.5397 GPRESSURE: 228000 87.1936 59.5106 255.542 -111.453 58.2697 68.0011 11.5238 -57.3836 68.1487 PRESSAVG: 228000 -19.0912 11.9714 -0.273613 27.1971 4.5023 12.9265 -23.4528 2.65324 -12.0567 GPRESSAVG: 228000 -19.0811 11.7326 -0.415082 27.4497 4.51176 13.0704 -23.3963 2.78276 -12.1448 TIMING: 228000 CPU: 601.571, 0.0025953/step Wall: 601.571, 0.0025953/step, 0.19609 hours remaining, 202.925781 MB of memory in use. ENERGY: 228000 614.5188 1868.0420 1901.9659 98.7437 -212792.2172 18231.8202 123.2342 0.0000 34906.0289 -155047.8636 302.1842 -189953.8924 -154944.4316 300.4870 37.5416 71.2040 562027.6035 -8.8819 -8.9047 LDB: ============= START OF LOAD BALANCING ============== 623.157 LDB: ============== END OF LOAD BALANCING =============== 623.157 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 623.159 LDB: ============= START OF LOAD BALANCING ============== 623.419 LDB: Largest compute 5841 load 0.017799 is 14.8% of average load 0.120474 LDB: Average compute 0.001362 is 1.1% of average load 0.120474 LDB: TIME 623.422 LOAD: AVG 0.120474 MAX 0.170052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.949 MB LDB: TIME 623.422 LOAD: AVG 0.120474 MAX 0.170052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.062 MB LDB: TIME 623.423 LOAD: AVG 0.120474 MAX 0.170052 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 623.424 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 623.429 PRESSURE: 229000 -26.0952 -9.44377 10.2694 -91.8128 -1.28089 14.0202 -27.5206 42.5192 82.3967 GPRESSURE: 229000 -16.9965 -31.1352 -0.813442 -131.009 63.7475 -22.8631 -52.815 81.3685 117.155 PRESSAVG: 229000 1.21187 -8.52048 14.7684 -10.7712 11.591 -33.076 3.87493 5.24373 -24.701 GPRESSAVG: 229000 1.32593 -8.71624 14.7787 -10.7883 11.6439 -33.4788 4.02478 5.29456 -24.9136 TIMING: 229000 CPU: 604.18, 0.00260868/step Wall: 604.18, 0.00260868/step, 0.196376 hours remaining, 205.636719 MB of memory in use. ENERGY: 229000 598.6113 1872.3507 1871.6153 104.3627 -212706.8958 18120.7143 114.9238 0.0000 34576.1159 -155448.2020 299.3281 -190024.3179 -155354.1340 299.7956 18.3402 54.6353 562942.2010 -3.9660 -3.9813 PRESSURE: 230000 -353.789 69.7935 -24.9287 94.3611 69.2328 162.843 68.0881 144.988 4.68773 GPRESSURE: 230000 -272.978 55.3185 -74.6017 172.209 72.7188 195.685 162.808 200.019 28.7413 PRESSAVG: 230000 19.1338 29.5741 15.1875 -0.201403 -7.6895 5.76377 -13.7042 -4.89079 -9.8008 GPRESSAVG: 230000 19.2426 29.1565 15.0878 0.0177169 -7.71486 5.6674 -13.8022 -4.63741 -9.50655 TIMING: 230000 CPU: 606.769, 0.00258889/step Wall: 606.769, 0.00258889/step, 0.194167 hours remaining, 205.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 230000 630.1592 1852.4783 1866.1410 113.4964 -212705.9336 18007.7788 126.4785 0.0000 34546.9802 -155562.4213 299.0759 -190109.4015 -155468.6042 299.0389 -93.2895 -57.1727 562462.0635 0.5478 0.6737 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 -8.33929 104.177 -122.859 209.568 -188.264 9.29969 -46.086 11.0844 214.346 GPRESSURE: 231000 114.39 68.5118 -73.6451 182.869 -220.329 -51.1345 -5.50989 18.6007 211.45 PRESSAVG: 231000 -19.8295 30.9989 -1.87585 45.5913 11.6797 -13.9446 4.47823 -22.0474 -4.832 GPRESSAVG: 231000 -19.7877 31.4328 -1.58736 45.5522 11.8056 -14.2108 4.39351 -21.9429 -4.92804 TIMING: 231000 CPU: 609.367, 0.00259834/step Wall: 609.367, 0.00259834/step, 0.194154 hours remaining, 206.078125 MB of memory in use. ENERGY: 231000 655.1451 1804.6761 1864.9403 92.4986 -213076.6069 18139.8039 131.0567 0.0000 34534.8411 -155853.6451 298.9708 -190388.4862 -155763.6574 298.4777 5.9142 35.1705 561387.2003 -4.3273 -4.3034 PRESSURE: 232000 -159.223 -44.3483 -26.1379 -5.95154 -189.827 23.7872 26.1605 19.1852 15.0402 GPRESSURE: 232000 -161.157 27.6253 -35.246 -78.9437 -104.962 -60.92 -14.1881 22.4584 35.0005 PRESSAVG: 232000 35.9311 15.0973 23.5147 11.4735 21.6232 -12.1832 16.1222 -22.8387 -41.3945 GPRESSAVG: 232000 35.9379 15.6247 23.6871 10.896 21.4956 -11.8508 16.6126 -22.9713 -41.143 TIMING: 232000 CPU: 611.957, 0.00259011/step Wall: 611.957, 0.00259011/step, 0.192819 hours remaining, 206.078125 MB of memory in use. ENERGY: 232000 611.6330 1879.2020 1904.4257 110.4020 -212881.2244 18025.4862 117.9421 0.0000 34429.6860 -155802.4474 298.0604 -190232.1334 -155700.5013 298.8352 -111.3365 -77.0397 563692.3821 5.3866 5.4301 LDB: ============= START OF LOAD BALANCING ============== 633.546 LDB: ============== END OF LOAD BALANCING =============== 633.546 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 633.548 LDB: ============= START OF LOAD BALANCING ============== 633.807 LDB: Largest compute 5788 load 0.017549 is 14.6% of average load 0.120411 LDB: Average compute 0.001361 is 1.1% of average load 0.120411 LDB: TIME 633.811 LOAD: AVG 0.120411 MAX 0.172306 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.93 MB LDB: TIME 633.811 LOAD: AVG 0.120411 MAX 0.172306 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.949 MB LDB: TIME 633.811 LOAD: AVG 0.120411 MAX 0.172306 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.949 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 633.813 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 633.817 PRESSURE: 233000 -129.752 -79.4762 44.6418 -107.141 167.693 150.975 -148.641 215.885 75.8815 GPRESSURE: 233000 -133.378 -4.52618 -3.45732 -155.167 203.644 122.916 -172.264 203.711 132.6 PRESSAVG: 233000 -31.5068 14.3451 -1.48171 8.67718 23.8594 -11.6613 -4.88192 -36.1221 14.4801 GPRESSAVG: 233000 -31.6576 13.8696 -1.7322 9.24341 23.9861 -11.8885 -5.30221 -36.2101 14.3369 TIMING: 233000 CPU: 614.565, 0.00260752/step Wall: 614.565, 0.00260752/step, 0.193391 hours remaining, 203.523438 MB of memory in use. ENERGY: 233000 619.9507 1865.8869 1884.6974 126.2050 -213318.6126 18282.0845 132.9117 0.0000 34604.4901 -155802.3864 299.5737 -190406.8764 -155708.9867 298.6560 37.9410 67.6216 561483.6441 2.2776 2.2218 PRESSURE: 234000 56.1678 -16.7559 -40.0103 -143.02 -149.202 -64.7184 -122.278 -55.9425 -14.4196 GPRESSURE: 234000 84.8479 -59.5894 -37.0381 -139.129 -118.123 33.9531 -134.275 -83.7271 36.6496 PRESSAVG: 234000 -9.8513 -3.08522 2.2633 -30.4057 24.0781 27.1878 -24.5143 26.5039 -26.8458 GPRESSAVG: 234000 -9.80773 -2.74429 2.42814 -30.9049 23.9042 27.8107 -24.5875 26.4309 -26.9512 TIMING: 234000 CPU: 617.17, 0.00260557/step Wall: 617.17, 0.00260557/step, 0.192523 hours remaining, 203.523438 MB of memory in use. ENERGY: 234000 610.4918 1842.4420 1896.1200 102.1204 -212640.6390 17921.8496 108.4669 0.0000 34647.1517 -155511.9967 299.9431 -190159.1484 -155418.0830 298.7923 -35.8180 1.1248 561386.3953 -4.2063 -4.2849 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 70.5292 68.8797 -35.2271 206.095 -4.31881 -133.82 -16.1491 -122.451 -132.653 GPRESSURE: 235000 121.504 100.027 49.5122 209.508 30.7631 -183.63 -17.6803 -147.291 -115.633 PRESSAVG: 235000 14.8109 -13.1323 -21.7145 -28.2191 -20.9621 10.8236 -21.004 2.36774 10.7383 GPRESSAVG: 235000 14.7585 -13.4701 -21.5369 -28.0769 -21.0132 10.4482 -20.8765 2.56571 10.7949 TIMING: 235000 CPU: 620.579, 0.00340909/step Wall: 620.579, 0.00340909/step, 0.250947 hours remaining, 203.523438 MB of memory in use. ENERGY: 235000 641.1023 1799.8335 1870.3685 119.7906 -213563.0270 18322.1840 107.3098 0.0000 34685.4894 -156016.9488 300.2749 -190702.4382 -155924.4324 299.1680 -22.1476 12.2115 561123.0844 1.5290 1.5134 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 235000 PRESSURE: 236000 -212.103 112.893 -88.2395 127.386 191.083 113.448 5.95024 81.6105 -137.978 GPRESSURE: 236000 -163.779 160.843 -67.5905 161.969 204.307 28.6425 -46.8388 187.055 -95.2581 PRESSAVG: 236000 -62.3353 -14.9004 -23.0306 -2.67251 37.0437 -16.1099 -38.2711 -4.59569 21.4334 GPRESSAVG: 236000 -62.1907 -14.7886 -23.4367 -2.73117 36.988 -16.1769 -37.8312 -4.65619 21.4478 TIMING: 236000 CPU: 623.185, 0.00260605/step Wall: 623.185, 0.00260605/step, 0.19111 hours remaining, 203.523438 MB of memory in use. ENERGY: 236000 652.4688 1803.3155 1885.5543 102.8766 -213142.4957 18206.8855 110.9619 0.0000 34485.1045 -155895.3286 298.5402 -190380.4331 -155802.4851 298.4116 -52.9993 -18.2433 560753.2966 -1.2861 -1.2516 LDB: ============= START OF LOAD BALANCING ============== 644.771 LDB: ============== END OF LOAD BALANCING =============== 644.771 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 644.772 LDB: ============= START OF LOAD BALANCING ============== 645.033 LDB: Largest compute 5788 load 0.018634 is 15.5% of average load 0.120511 LDB: Average compute 0.001361 is 1.1% of average load 0.120511 LDB: TIME 645.037 LOAD: AVG 0.120511 MAX 0.171243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.66 MB LDB: TIME 645.037 LOAD: AVG 0.120511 MAX 0.171243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.867 MB LDB: TIME 645.037 LOAD: AVG 0.120511 MAX 0.171243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.867 MB LDB: ============== END OF LOAD BALANCING =============== 645.039 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 645.043 PRESSURE: 237000 -29.8611 154.493 56.1744 3.34505 -124.746 85.4984 -25.5348 113.892 140.324 GPRESSURE: 237000 30.8917 171.298 98.7787 -12.1522 -77.5375 77.5825 -7.20434 147.637 118.226 PRESSAVG: 237000 -27.4329 -0.677293 13.1627 -4.82923 11.2525 -7.80874 -3.58434 -11.5904 8.82126 GPRESSAVG: 237000 -27.4213 -0.830242 13.5036 -4.87634 11.4335 -7.58344 -3.971 -11.6778 8.4918 TIMING: 237000 CPU: 625.794, 0.00260871/step Wall: 625.794, 0.00260871/step, 0.190581 hours remaining, 204.792969 MB of memory in use. ENERGY: 237000 687.9629 1934.1637 1887.7923 111.7189 -212775.8503 18083.0942 124.7816 0.0000 34665.9389 -155280.3979 300.1057 -189946.3368 -155177.6595 299.3881 -4.7610 23.8599 559436.6350 -2.4531 -2.4987 PRESSURE: 238000 -188.298 65.9778 92.2329 54.2013 -219.346 -28.0742 -86.9653 22.1446 -109.25 GPRESSURE: 238000 -173.336 182.58 139.25 85.2396 -138.991 -67.83 -84.1853 6.54986 -98.6151 PRESSAVG: 238000 -41.2321 45.0296 2.84068 -12.4037 30.5013 -17.52 1.67497 5.83476 25.1597 GPRESSAVG: 238000 -41.2787 44.3996 2.30485 -12.0535 30.7621 -17.2475 2.13406 6.04598 25.3506 TIMING: 238000 CPU: 628.392, 0.00259837/step Wall: 628.392, 0.00259837/step, 0.189104 hours remaining, 204.792969 MB of memory in use. ENERGY: 238000 586.0385 1831.0155 1906.1014 103.9106 -212471.3743 17812.6900 122.3545 0.0000 34479.8674 -155629.3962 298.4949 -190109.2636 -155535.1349 299.8020 -172.2983 -136.9808 563865.5791 4.8096 4.9446 PRESSURE: 239000 293.952 -48.6633 -16.2488 4.07066 -286.281 236.156 5.03876 187.751 -59.4123 GPRESSURE: 239000 348.004 -13.327 -6.69353 -26.7804 -232.673 140.42 -11.9401 249.22 -74.7742 PRESSAVG: 239000 -12.163 -23.5344 -16.4163 -37.915 24.4478 4.1938 -33.8515 -3.62499 -5.20969 GPRESSAVG: 239000 -12.2761 -23.0048 -16.5491 -37.9458 24.3996 4.22589 -33.7282 -3.92427 -5.25818 TIMING: 239000 CPU: 630.987, 0.00259417/step Wall: 630.987, 0.00259417/step, 0.188078 hours remaining, 204.792969 MB of memory in use. ENERGY: 239000 650.1469 1809.6730 1858.5933 105.9265 -213276.8283 18187.1351 110.1374 0.0000 34801.1361 -155754.0801 301.2761 -190555.2162 -155658.1329 298.8607 -17.2470 13.5191 561182.3980 2.3584 2.2884 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 240000 WRITING COORDINATES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART COORDINATES PRESSURE: 240000 436.169 -9.04975 165.359 47.5152 241.059 3.35864 109.537 128.185 -84.7035 GPRESSURE: 240000 483.795 16.5875 104.973 -31.4 299.744 94.7433 210.773 65.3506 -95.6561 PRESSAVG: 240000 -28.5341 -3.14272 18.9896 33.3264 42.6531 -9.18372 54.6685 4.57952 -4.54992 GPRESSAVG: 240000 -28.3387 -2.80113 19.2659 32.9768 42.2804 -8.98629 54.324 4.5799 -4.48135 TIMING: 240000 CPU: 633.651, 0.00266448/step Wall: 633.651, 0.00266448/step, 0.192435 hours remaining, 204.792969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 240000 662.4253 1832.8081 1881.2093 110.4405 -213343.9499 18561.7122 133.7043 0.0000 34343.3329 -155818.3173 297.3129 -190161.6502 -155727.4530 298.9434 197.5084 229.2945 560689.0830 3.1897 3.1535 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 240000 WRITING VELOCITIES TO RESTART FILE AT STEP 240000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 655.242 LDB: ============== END OF LOAD BALANCING =============== 655.242 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 655.244 LDB: ============= START OF LOAD BALANCING ============== 655.504 LDB: Largest compute 5841 load 0.018078 is 15.0% of average load 0.120471 LDB: Average compute 0.001358 is 1.1% of average load 0.120471 LDB: TIME 655.508 LOAD: AVG 0.120471 MAX 0.17047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.469 MB LDB: TIME 655.508 LOAD: AVG 0.120471 MAX 0.17047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.469 MB LDB: TIME 655.508 LOAD: AVG 0.120471 MAX 0.17047 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.469 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 655.51 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 655.514 PRESSURE: 241000 114.932 37.9438 -22.5622 -84.9272 6.82205 50.3091 -90.1484 117.2 -84.1979 GPRESSURE: 241000 138.421 74.3409 44.7368 -74.8418 74.1413 101.593 -56.7507 178.163 -73.8281 PRESSAVG: 241000 -7.86901 29.093 0.867494 21.1223 6.46476 21.6285 -1.83796 10.5297 -4.39815 GPRESSAVG: 241000 -8.24266 29.2207 1.05517 21.388 6.58231 21.4801 -1.99673 10.563 -4.29992 TIMING: 241000 CPU: 636.263, 0.00261234/step Wall: 636.263, 0.00261234/step, 0.187943 hours remaining, 203.550781 MB of memory in use. ENERGY: 241000 618.8547 1854.7200 1892.7323 114.2276 -213111.2384 18251.7541 121.0207 0.0000 34680.1392 -155577.7896 300.2286 -190257.9289 -155483.4832 299.0714 12.5185 46.2447 562667.9089 -1.9341 -1.9868 PRESSURE: 242000 -102.472 124.294 87.7852 215.239 -121.485 -16.6939 -23.4869 -27.7196 -254.577 GPRESSURE: 242000 -57.9969 111.676 -14.0193 138.234 -107.721 -122.67 5.29338 -57.1686 -220.457 PRESSAVG: 242000 -7.45625 -13.726 -4.51494 12.6838 7.48925 -0.097884 8.4307 -11.34 1.35538 GPRESSAVG: 242000 -7.1498 -13.6308 -4.55942 12.5086 7.57253 -0.153239 8.40733 -11.2909 1.07 TIMING: 242000 CPU: 638.849, 0.00258591/step Wall: 638.849, 0.00258591/step, 0.185323 hours remaining, 203.550781 MB of memory in use. ENERGY: 242000 661.7896 1880.5166 1865.8986 87.5871 -212090.5903 17781.2642 127.4661 0.0000 34395.5921 -155290.4760 297.7653 -189686.0681 -155196.8938 299.8039 -159.5115 -128.7249 561572.5055 0.4628 0.4976 PRESSURE: 243000 139.063 99.6785 9.82301 32.0314 137.569 20.7489 92.352 -20.9855 -213.319 GPRESSURE: 243000 71.4502 26.8423 -15.9317 121.627 238.763 12.2012 80.9664 -74.0107 -154.031 PRESSAVG: 243000 13.9978 -21.1408 37.8573 -36.4622 -9.7758 3.70508 14.8837 2.44096 0.236632 GPRESSAVG: 243000 13.8253 -21.1494 37.6787 -36.4001 -9.64867 3.70628 14.8437 2.86758 0.498581 TIMING: 243000 CPU: 641.439, 0.00259002/step Wall: 641.439, 0.00259002/step, 0.184899 hours remaining, 203.550781 MB of memory in use. ENERGY: 243000 628.6868 1846.5665 1851.1183 120.1739 -212594.9261 18206.3710 114.1450 0.0000 34754.6028 -155073.2618 300.8733 -189827.8646 -154980.1350 300.5285 21.1042 52.0608 562311.2593 1.4862 1.5584 PRESSURE: 244000 227.271 72.7197 163.626 -45.014 -30.6093 -107.651 93.075 -41.3043 -281.935 GPRESSURE: 244000 284.732 89.5728 140.428 -87.7816 20.466 -163.116 102.273 -18.3058 -288.705 PRESSAVG: 244000 -11.8066 13.6659 35.8032 -33.3803 14.1327 0.994283 21.2551 6.31905 -8.79164 GPRESSAVG: 244000 -11.5772 13.6226 36.0216 -33.2363 13.9598 0.732229 21.6097 6.01188 -8.80072 TIMING: 244000 CPU: 644.029, 0.00258978/step Wall: 644.029, 0.00258978/step, 0.184162 hours remaining, 203.550781 MB of memory in use. ENERGY: 244000 616.5882 1867.1980 1884.7987 102.5963 -212202.0370 17860.8581 114.6057 0.0000 34548.3404 -155207.0517 299.0876 -189755.3921 -155120.8338 300.6634 -28.4243 5.4975 563275.8258 -2.1552 -2.1394 LDB: ============= START OF LOAD BALANCING ============== 665.61 LDB: ============== END OF LOAD BALANCING =============== 665.61 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 665.612 LDB: ============= START OF LOAD BALANCING ============== 665.872 LDB: Largest compute 5788 load 0.018114 is 15.0% of average load 0.120490 LDB: Average compute 0.001360 is 1.1% of average load 0.120490 LDB: TIME 665.876 LOAD: AVG 0.12049 MAX 0.171561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.344 MB LDB: TIME 665.876 LOAD: AVG 0.12049 MAX 0.171561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.547 MB LDB: TIME 665.876 LOAD: AVG 0.12049 MAX 0.171561 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.547 MB LDB: ============== END OF LOAD BALANCING =============== 665.878 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 665.882 PRESSURE: 245000 -265.18 206.589 -17.618 205.885 -173.831 213.941 -0.185303 146.297 -65.0838 GPRESSURE: 245000 -179.732 195.384 11.6399 132.221 -155.519 252.634 18.6365 145.7 -53.9659 PRESSAVG: 245000 -24.0168 -0.522234 38.3406 -10.7907 -4.52319 -3.31764 -13.8193 10.6747 35.7086 GPRESSAVG: 245000 -24.1126 -0.577224 38.2542 -10.8126 -4.72324 -3.10278 -13.8222 10.8667 36.0026 TIMING: 245000 CPU: 646.644, 0.00261535/step Wall: 646.644, 0.00261535/step, 0.185254 hours remaining, 204.265625 MB of memory in use. ENERGY: 245000 629.1182 1869.2482 1891.3751 96.9376 -212754.0858 18064.7517 117.1754 0.0000 34748.0615 -155337.4181 300.8166 -190085.4796 -155235.6729 300.5132 -168.0314 -129.7390 562085.9161 2.3896 2.3889 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 -53.6606 87.3844 -251.925 4.89782 -60.3945 -60.224 -61.748 -97.9379 -118.533 GPRESSURE: 246000 -60.0335 73.4796 -181.678 31.6484 -26.9367 -63.6968 -128.748 -147.112 -38.4053 PRESSAVG: 246000 10.0459 -16.3455 -11.6686 -11.3199 -10.5454 3.91837 2.31458 11.1861 2.19861 GPRESSAVG: 246000 10.2106 -16.2051 -11.8086 -11.2837 -10.1708 4.07827 2.18693 11.2872 1.81358 TIMING: 246000 CPU: 649.252, 0.00260786/step Wall: 649.252, 0.00260786/step, 0.183999 hours remaining, 204.265625 MB of memory in use. ENERGY: 246000 647.6952 1844.6957 1873.8156 116.9524 -213048.5640 18256.3425 128.3170 0.0000 34529.4300 -155651.3156 298.9239 -190180.7456 -155564.0960 299.2133 -77.5294 -41.7918 562228.6048 0.5664 0.6178 PRESSURE: 247000 30.0195 -90.0475 -79.5276 -98.91 -213.948 -3.73231 -70.3805 -11.7653 -60.6834 GPRESSURE: 247000 71.3671 -117.567 -14.2782 -88.4362 -202.435 11.0379 -94.3733 -8.65057 -19.7427 PRESSAVG: 247000 5.30483 -21.2311 -9.95183 3.76253 -6.25674 -13.4293 17.854 1.4394 -4.25825 GPRESSAVG: 247000 5.22659 -20.908 -10.3395 3.50891 -6.47045 -13.0297 18.3689 1.07929 -4.05395 TIMING: 247000 CPU: 651.845, 0.00259217/step Wall: 651.845, 0.00259217/step, 0.182172 hours remaining, 204.265625 MB of memory in use. ENERGY: 247000 637.4485 1856.4610 1881.3147 110.4937 -213018.7288 18309.3725 117.3527 0.0000 34660.7406 -155445.5450 300.0607 -190106.2856 -155355.4500 299.6138 -81.5372 -50.2702 562245.0885 -1.7367 -1.7659 PRESSURE: 248000 55.3994 76.5697 78.2217 61.5897 198.235 17.4222 116.402 19.4159 110.314 GPRESSURE: 248000 124.85 105.111 129.047 -40.1337 271.474 -24.0649 105.42 65.1576 73.7207 PRESSAVG: 248000 57.6821 24.2019 27.0055 20.6099 -34.8243 29.5019 -3.24889 36.4473 -35.1765 GPRESSAVG: 248000 57.4812 24.0013 27.383 20.8035 -34.8402 29.4364 -3.38245 36.5943 -35.1596 TIMING: 248000 CPU: 654.437, 0.00259203/step Wall: 654.437, 0.00259203/step, 0.181442 hours remaining, 204.265625 MB of memory in use. ENERGY: 248000 645.5880 1895.9385 1861.0650 111.8608 -213052.1356 18436.5469 117.3224 0.0000 34553.7894 -155430.0246 299.1348 -189983.8139 -155329.2314 299.2975 121.3163 156.6816 560768.2758 -4.1062 -4.1729 LDB: ============= START OF LOAD BALANCING ============== 676.027 LDB: ============== END OF LOAD BALANCING =============== 676.027 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 676.028 LDB: ============= START OF LOAD BALANCING ============== 676.289 LDB: Largest compute 5788 load 0.017866 is 14.8% of average load 0.120528 LDB: Average compute 0.001357 is 1.1% of average load 0.120528 LDB: TIME 676.293 LOAD: AVG 0.120528 MAX 0.173534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.121 MB LDB: TIME 676.294 LOAD: AVG 0.120528 MAX 0.173534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.254 MB LDB: TIME 676.294 LOAD: AVG 0.120528 MAX 0.173534 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.254 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 676.296 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 676.3 PRESSURE: 249000 -210.475 -74.5024 66.8477 -106.752 -414.24 64.7251 57.5448 124.963 -5.51109 GPRESSURE: 249000 -177.678 -88.8708 -27.0763 -58.125 -382.495 110.575 140.889 128.258 17.9815 PRESSAVG: 249000 12.7147 9.34417 25.4684 22.8298 -35.7086 4.74005 36.1014 7.09317 21.8347 GPRESSAVG: 249000 12.7859 9.11823 25.264 22.7457 -36.0137 4.57444 35.6072 7.01567 22.0478 TIMING: 249000 CPU: 657.053, 0.0026166/step Wall: 657.053, 0.0026166/step, 0.182435 hours remaining, 203.652344 MB of memory in use. ENERGY: 249000 582.6186 1849.5146 1879.9705 106.8031 -212300.6654 17745.7741 115.5851 0.0000 34426.5801 -155593.8195 298.0335 -190020.3996 -155496.6663 299.4957 -210.0757 -180.7308 562743.6526 -0.3864 -0.3933 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 -96.5907 -0.492645 0.417757 -29.2191 -178.725 81.276 -105.314 21.94 -164.033 GPRESSURE: 250000 -41.1244 -8.36955 -22.482 -11.1204 -174.266 3.74251 -110.081 -2.28302 -124.156 PRESSAVG: 250000 18.8662 17.3484 20.5602 58.0791 3.25443 -54.8803 2.24108 -9.51482 -26.8453 GPRESSAVG: 250000 18.8059 17.3763 20.4442 58.1979 3.41653 -54.8897 3.01655 -9.26359 -27.0321 TIMING: 250000 CPU: 660.137, 0.00308377/step Wall: 660.137, 0.00308377/step, 0.21415 hours remaining, 203.652344 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 250000 637.4243 1838.7151 1911.4413 119.7773 -212799.5426 18043.6682 110.0926 0.0000 34479.0876 -155659.3362 298.4881 -190138.4238 -155563.5721 299.2609 -146.4495 -113.1820 561732.3271 -1.5749 -1.6032 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 250000 PRESSURE: 251000 -137.759 7.79408 127.386 139.846 -166.799 136.596 38.3324 123.352 -97.7602 GPRESSURE: 251000 -85.2099 -9.02787 173.039 126.743 -104.608 29.8261 -50.1662 213.958 -110.846 PRESSAVG: 251000 -6.96646 -9.98864 -2.59184 -4.70961 -4.8666 -3.53925 11.4532 -14.9639 26.2091 GPRESSAVG: 251000 -7.08086 -10.3277 -2.57398 -4.90766 -4.56984 -3.67214 10.8855 -14.9634 26.0378 TIMING: 251000 CPU: 662.728, 0.00259062/step Wall: 662.728, 0.00259062/step, 0.179184 hours remaining, 203.652344 MB of memory in use. ENERGY: 251000 653.5922 1857.8557 1893.0116 105.8449 -212525.9312 17973.9408 111.6837 0.0000 34277.3062 -155652.6961 296.7413 -189930.0022 -155557.0044 298.6323 -134.1060 -100.2212 563109.8202 4.7920 4.7957 PRESSURE: 252000 151.845 80.429 80.9865 88.9389 62.8284 -136.216 72.2485 -55.442 65.2932 GPRESSURE: 252000 138.497 62.7877 -29.2304 72.8799 99.1284 -87.7008 59.0171 -25.4317 134.368 PRESSAVG: 252000 -17.43 9.93482 4.17226 -48.5092 9.38976 22.3792 -22.7441 20.8754 -4.18099 GPRESSAVG: 252000 -17.306 10.1848 4.29772 -48.4846 9.1424 22.6775 -22.3718 20.7039 -4.17735 TIMING: 252000 CPU: 665.325, 0.00259709/step Wall: 665.325, 0.00259709/step, 0.178911 hours remaining, 203.652344 MB of memory in use. ENERGY: 252000 628.1056 1928.4502 1889.7555 110.8838 -213097.0236 18244.0295 112.3578 0.0000 34637.5075 -155545.9335 299.8596 -190183.4411 -155449.9927 299.7389 93.3223 123.9977 561969.7161 -4.0738 -4.1136 LDB: ============= START OF LOAD BALANCING ============== 686.909 LDB: ============== END OF LOAD BALANCING =============== 686.91 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 686.911 LDB: ============= START OF LOAD BALANCING ============== 687.17 LDB: Largest compute 5788 load 0.018116 is 15.0% of average load 0.120564 LDB: Average compute 0.001362 is 1.1% of average load 0.120564 LDB: TIME 687.174 LOAD: AVG 0.120564 MAX 0.170608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.422 MB LDB: TIME 687.174 LOAD: AVG 0.120564 MAX 0.170608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.578 MB LDB: TIME 687.174 LOAD: AVG 0.120564 MAX 0.170608 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.578 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 687.176 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 687.18 PRESSURE: 253000 -224.695 64.9583 -33.4461 133.841 -212.653 -134.396 -13.4851 -138.686 -263.314 GPRESSURE: 253000 -167.311 35.8489 -49.6719 180.252 -232.835 -97.5831 19.981 -197.188 -204.981 PRESSAVG: 253000 26.6158 -6.59363 11.4288 22.4993 12.1407 -10.6613 26.5751 -26.5847 -10.7065 GPRESSAVG: 253000 26.4393 -6.54524 11.0894 22.7974 12.2295 -10.9265 26.8808 -26.2761 -10.7785 TIMING: 253000 CPU: 667.926, 0.00260092/step Wall: 667.926, 0.00260092/step, 0.178452 hours remaining, 204.164062 MB of memory in use. ENERGY: 253000 623.0663 1917.7532 1887.1466 113.1313 -212867.7076 17830.0215 118.7440 0.0000 34789.4576 -155588.3870 301.1750 -190377.8446 -155492.7981 299.4664 -233.5540 -201.7092 561490.7653 9.3500 9.2967 PRESSURE: 254000 -326.198 -0.111633 -110.878 36.6379 -68.1314 181.152 -98.5143 177.809 -212.026 GPRESSURE: 254000 -299.524 18.8554 -100.96 -61.4775 -19.2752 157.491 -70.7136 115.271 -182.586 PRESSAVG: 254000 -3.41658 5.06758 -4.96284 3.54724 -10.4439 -2.32498 26.1209 10.5295 13.3961 GPRESSAVG: 254000 -2.98217 4.73721 -4.60993 3.78505 -10.9897 -1.69684 26.2228 9.73137 13.6888 TIMING: 254000 CPU: 670.52, 0.00259398/step Wall: 670.52, 0.00259398/step, 0.177255 hours remaining, 204.164062 MB of memory in use. ENERGY: 254000 631.5129 1897.0035 1873.7441 110.6861 -212694.7882 18009.9654 126.9202 0.0000 34667.8732 -155377.0828 300.1224 -190044.9559 -155285.0186 300.1970 -202.1184 -167.1282 562943.0089 -0.1548 -0.0944 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: 255000 -417.69 -210.21 -83.1358 -137.844 -254.724 -46.2805 -82.5285 -83.8983 -345.919 GPRESSURE: 255000 -384.137 -193.309 -191.834 -110.829 -262.019 -5.81089 1.29414 -121.471 -260.59 PRESSAVG: 255000 -3.69215 20.0721 -16.7728 -2.59891 28.0543 14.4495 -36.0678 5.33806 -24.7794 GPRESSAVG: 255000 -3.8269 20.6901 -16.3289 -3.07707 28.2435 13.8879 -36.491 5.7693 -24.8265 TIMING: 255000 CPU: 673.256, 0.00273683/step Wall: 673.256, 0.00273683/step, 0.186257 hours remaining, 204.164062 MB of memory in use. ENERGY: 255000 653.1980 1862.1505 1886.0158 107.5147 -212524.5461 17748.4521 122.9937 0.0000 34534.3574 -155609.8639 298.9666 -190144.2213 -155509.8118 299.1375 -339.4440 -302.2487 563079.6087 -0.1391 -0.1366 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 255000 PRESSURE: 256000 -101.56 -36.1672 -23.4759 -11.583 -462.497 93.0613 -49.2733 128.514 -175.159 GPRESSURE: 256000 -97.7508 -47.4075 3.33899 -5.4327 -398.492 234.351 -166.294 143.714 -135.979 PRESSAVG: 256000 -20.6461 -15.748 9.75703 -24.2452 0.0265772 11.0666 10.2123 12.9738 24.0001 GPRESSAVG: 256000 -20.5021 -16.138 9.32463 -23.5866 0.112794 10.9639 10.4279 13.16 23.8435 TIMING: 256000 CPU: 675.853, 0.00259682/step Wall: 675.853, 0.00259682/step, 0.176007 hours remaining, 204.164062 MB of memory in use. ENERGY: 256000 636.2928 1846.7972 1867.9499 114.5139 -212749.2226 17964.7337 135.5882 0.0000 34732.5157 -155450.8312 300.6821 -190183.3470 -155358.3669 298.8533 -246.4053 -210.7405 564236.1267 1.1269 1.1514 LDB: ============= START OF LOAD BALANCING ============== 697.44 LDB: ============== END OF LOAD BALANCING =============== 697.44 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 697.441 LDB: ============= START OF LOAD BALANCING ============== 697.701 LDB: Largest compute 5788 load 0.017857 is 14.8% of average load 0.120440 LDB: Average compute 0.001356 is 1.1% of average load 0.120440 LDB: TIME 697.704 LOAD: AVG 0.12044 MAX 0.17061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.703 MB LDB: TIME 697.705 LOAD: AVG 0.12044 MAX 0.17061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: TIME 697.705 LOAD: AVG 0.12044 MAX 0.17061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.703 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 697.707 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 697.711 PRESSURE: 257000 134.315 -2.6321 179.361 45.0988 148.261 10.4009 302.124 -47.4399 -11.9238 GPRESSURE: 257000 143.528 -24.1881 177.383 37.5512 154.81 123.218 285.473 -39.7505 72.4915 PRESSAVG: 257000 8.24981 -10.2317 -11.4595 16.8752 -7.54267 21.2326 -19.0884 2.92575 11.1842 GPRESSAVG: 257000 7.92349 -10.1905 -12.0604 16.4933 -7.17643 21.7245 -18.8012 2.33244 11.1963 TIMING: 257000 CPU: 678.46, 0.00260722/step Wall: 678.46, 0.00260722/step, 0.175987 hours remaining, 205.226562 MB of memory in use. ENERGY: 257000 597.7328 1914.1310 1883.7199 100.4453 -212798.3077 18244.0290 121.0328 0.0000 34428.1813 -155509.0357 298.0474 -189937.2169 -155415.0812 299.5284 90.2171 123.6100 562167.7329 3.9638 3.9811 PRESSURE: 258000 166.782 -4.65888 23.2711 2.9784 101.588 -174.028 3.94361 -189.059 321.433 GPRESSURE: 258000 162.032 23.4549 20.4264 23.0732 147.944 -138.983 -53.2556 -127.441 379.457 PRESSAVG: 258000 -35.4505 -18.7939 3.15682 6.80545 8.18981 -12.2424 22.1023 -36.9302 15.3559 GPRESSAVG: 258000 -35.1144 -19.1161 3.70758 7.34486 7.91174 -12.9633 22.0145 -36.1259 15.4373 TIMING: 258000 CPU: 681.057, 0.00259664/step Wall: 681.057, 0.00259664/step, 0.174552 hours remaining, 205.226562 MB of memory in use. ENERGY: 258000 635.7348 1880.1761 1874.2864 104.2001 -213172.1203 18562.5397 132.5074 0.0000 34791.7240 -155190.9518 301.1946 -189982.6758 -155091.4357 300.1715 196.6011 229.8113 563400.2423 -3.9683 -3.9218 PRESSURE: 259000 -145.254 107.923 -111.338 51.1494 -137.094 62.5892 -179.322 41.3215 -190.303 GPRESSURE: 259000 -100.697 110.364 -0.654981 73.3306 -53.6603 75.6413 -248.982 -65.8765 -210.343 PRESSAVG: 259000 11.7105 22.3524 -18.8328 9.35047 -21.7162 -49.5131 -14.9801 -37.9436 6.73931 GPRESSAVG: 259000 11.8336 22.3343 -18.1454 9.31765 -21.7974 -49.0471 -14.9746 -38.4847 6.69647 TIMING: 259000 CPU: 683.654, 0.00259723/step Wall: 683.654, 0.00259723/step, 0.17387 hours remaining, 205.226562 MB of memory in use. ENERGY: 259000 654.8071 1863.6534 1869.9535 106.2289 -212634.1460 17921.1445 120.6162 0.0000 34765.8865 -155331.8559 300.9710 -190097.7424 -155239.5778 300.3762 -157.5502 -121.5668 562322.2527 -1.0888 -1.0891 PRESSURE: 260000 292.198 132.186 16.1196 42.9472 -168.813 180.776 -111.442 107.008 264.668 GPRESSURE: 260000 316.948 58.6092 99.2581 105 -122.126 181.92 -151.463 120.19 280.258 PRESSAVG: 260000 -9.25349 -23.0132 -4.82613 -18.0874 17.0639 28.7016 35.4472 17.7308 -11.8439 GPRESSAVG: 260000 -9.34873 -22.8418 -5.28028 -18.2312 17.0665 28.5835 35.4827 17.4911 -11.8246 TIMING: 260000 CPU: 686.252, 0.00259822/step Wall: 686.252, 0.00259822/step, 0.173215 hours remaining, 205.226562 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 260000 612.6448 1849.3992 1873.7784 117.3108 -213074.4825 18325.9600 121.2732 0.0000 34649.5567 -155524.5595 299.9639 -190174.1162 -155425.7846 299.7225 129.3511 158.3601 561801.8211 -1.3445 -1.3689 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 260000 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 LDB: ============= START OF LOAD BALANCING ============== 707.858 LDB: ============== END OF LOAD BALANCING =============== 707.859 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 707.86 LDB: ============= START OF LOAD BALANCING ============== 708.12 LDB: Largest compute 5788 load 0.017985 is 14.9% of average load 0.120606 LDB: Average compute 0.001358 is 1.1% of average load 0.120606 LDB: TIME 708.123 LOAD: AVG 0.120606 MAX 0.171746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.395 MB LDB: TIME 708.123 LOAD: AVG 0.120606 MAX 0.171746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: TIME 708.124 LOAD: AVG 0.120606 MAX 0.171746 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 708.125 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 708.13 Info: useSync: 0 useProxySync: 0 PRESSURE: 261000 68.8186 238.989 -63.1396 215.554 -103.786 -86.1456 -6.44161 14.3052 -142.423 GPRESSURE: 261000 99.0296 271.315 -121.176 189.53 -38.878 -195.102 14.9097 44.8512 -136.659 PRESSAVG: 261000 -6.32654 16.8418 -1.84096 -2.25579 10.5817 8.73386 -32.4631 -7.37939 -2.47192 GPRESSAVG: 261000 -6.04865 17.3141 -1.68221 -2.11842 10.6715 8.79262 -32.6706 -6.96171 -2.62109 TIMING: 261000 CPU: 688.878, 0.00262545/step Wall: 688.878, 0.00262545/step, 0.174301 hours remaining, 205.179688 MB of memory in use. ENERGY: 261000 615.5627 1852.2620 1902.5050 110.6031 -212968.9042 18059.7668 118.0555 0.0000 34705.7463 -155604.4030 300.4503 -190310.1493 -155514.1987 299.3777 -59.1301 -25.5026 562961.8470 0.5944 0.6672 PRESSURE: 262000 -20.2906 -4.63323 28.4445 -3.83202 -89.5028 -51.091 -44.1371 -102.506 -254.613 GPRESSURE: 262000 -22.0583 13.4365 -7.28919 -88.0847 -81.5146 -110.371 -70.7119 -125.645 -162.952 PRESSAVG: 262000 28.5177 -45.0908 -14.4592 13.2546 2.94976 -10.6487 -8.12863 -11.1117 -40.886 GPRESSAVG: 262000 28.2444 -45.5771 -14.7872 13.3338 3.24964 -11.144 -7.95502 -11.1591 -40.836 TIMING: 262000 CPU: 691.47, 0.00259172/step Wall: 691.47, 0.00259172/step, 0.171341 hours remaining, 205.179688 MB of memory in use. ENERGY: 262000 633.7688 1792.8579 1882.6602 112.6337 -212795.3397 18043.2594 117.7236 0.0000 34476.9755 -155735.4606 298.4698 -190212.4361 -155628.8859 298.6700 -121.4686 -88.8415 561724.1392 -3.1395 -3.1140 PRESSURE: 263000 -16.4585 -14.9693 155.627 108.863 -92.3012 59.2025 90.9483 46.9625 -157.815 GPRESSURE: 263000 47.5924 -7.70926 135.816 122.927 -79.1513 22.2353 82.8274 10.683 -131.453 PRESSAVG: 263000 -13.6125 -21.5306 -13.6802 -49.3175 -1.22298 17.5396 13.3998 9.58266 26.5195 GPRESSAVG: 263000 -13.5226 -21.152 -13.4037 -49.3527 -1.3631 17.9536 13.1181 9.53909 26.5622 TIMING: 263000 CPU: 694.07, 0.00260079/step Wall: 694.07, 0.00260079/step, 0.171219 hours remaining, 205.425781 MB of memory in use. ENERGY: 263000 636.0982 1838.7316 1877.0547 111.1331 -212695.1162 18165.4727 115.5588 0.0000 34360.9452 -155590.1219 297.4653 -189951.0671 -155499.3677 298.9236 -88.8584 -54.3374 562153.6881 3.8947 3.8922 PRESSURE: 264000 -156.643 -71.738 87.1174 -149.598 38.5277 185.025 182.287 154.216 -128.039 GPRESSURE: 264000 -93.4615 -27.9263 143.711 -221.176 75.1436 137.494 150.681 154.095 -139.194 PRESSAVG: 264000 12.0662 -16.4159 11.0605 -46.8457 19.2518 6.36019 19.2065 -1.03759 -29.7208 GPRESSAVG: 264000 12.1523 -16.2376 10.747 -47.2489 19.4232 6.76445 19.6304 -1.09519 -29.867 TIMING: 264000 CPU: 696.666, 0.00259601/step Wall: 696.666, 0.00259601/step, 0.170183 hours remaining, 205.425781 MB of memory in use. ENERGY: 264000 644.1981 1838.0893 1863.6117 103.2197 -212969.1492 17909.9207 114.2163 0.0000 34532.0100 -155963.8834 298.9463 -190495.8935 -155865.4179 299.0399 -82.0515 -52.5039 560932.6224 0.5324 0.5695 LDB: ============= START OF LOAD BALANCING ============== 718.276 LDB: ============== END OF LOAD BALANCING =============== 718.276 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 718.277 LDB: ============= START OF LOAD BALANCING ============== 718.537 LDB: Largest compute 5788 load 0.018109 is 15.0% of average load 0.120488 LDB: Average compute 0.001359 is 1.1% of average load 0.120488 LDB: TIME 718.541 LOAD: AVG 0.120488 MAX 0.171711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.395 MB LDB: TIME 718.541 LOAD: AVG 0.120488 MAX 0.171711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: TIME 718.541 LOAD: AVG 0.120488 MAX 0.171711 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: ============== END OF LOAD BALANCING =============== 718.543 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 718.547 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 265000 WRITING COORDINATES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART COORDINATES PRESSURE: 265000 -339.287 -72.6997 46.4308 -128.356 -215.007 96.9715 9.59419 111.886 41.1826 GPRESSURE: 265000 -341.724 -156.737 59.6557 -85.0966 -134.727 99.7659 -62.4748 201.785 59.2081 PRESSAVG: 265000 12.5698 -36.6545 32.8019 -57.0149 12.3882 20.4479 51.1212 25.5094 -6.65272 GPRESSAVG: 265000 12.3179 -36.4004 32.8638 -56.8926 12.2996 19.8809 50.7242 25.5097 -6.0996 TIMING: 265000 CPU: 699.494, 0.00282777/step Wall: 699.494, 0.00282777/step, 0.18459 hours remaining, 205.746094 MB of memory in use. ENERGY: 265000 641.8937 1900.1068 1871.9104 101.9773 -212759.8332 18141.9880 119.1496 0.0000 34254.1344 -155728.6729 296.5407 -189982.8073 -155634.8045 298.7508 -171.0369 -139.0810 563128.6920 6.1017 6.1727 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 265000 WRITING VELOCITIES TO RESTART FILE AT STEP 265000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 266000 219.312 35.5208 -77.7616 126.079 -24.8988 -83.2353 -53.9517 -162.721 76.6597 GPRESSURE: 266000 241.043 75.7877 -85.7572 163.569 19.1593 -83.4949 -148.067 -164.572 114.425 PRESSAVG: 266000 22.3341 -9.32588 -10.4787 26.1179 5.17869 -2.88664 10.2167 -9.01172 -32.692 GPRESSAVG: 266000 22.6707 -9.75037 -10.2825 26.4638 5.16616 -2.93278 10.3108 -8.96103 -33.0554 TIMING: 266000 CPU: 702.093, 0.00259914/step Wall: 702.093, 0.00259914/step, 0.168944 hours remaining, 205.746094 MB of memory in use. ENERGY: 266000 618.4757 1876.5455 1876.0412 94.0984 -212990.3367 18215.3747 124.6990 0.0000 34693.3976 -155491.7045 300.3434 -190185.1021 -155394.4951 299.2265 90.3578 124.8757 561052.6378 -1.7264 -1.7395 PRESSURE: 267000 35.63 -25.6693 80.7345 -19.7142 -17.7385 -6.51306 115.602 10.9101 -53.9563 GPRESSURE: 267000 39.0956 -12.5536 87.3448 -34.7101 0.958835 34.2963 28.2822 11.9311 -0.0525705 PRESSAVG: 267000 -7.5376 4.11616 -44.7436 19.8705 -7.45955 2.59243 -46.0087 -11.0079 25.4625 GPRESSAVG: 267000 -7.78034 4.23646 -44.9801 19.7963 -7.5591 2.86531 -45.8734 -10.9625 25.7684 TIMING: 267000 CPU: 704.693, 0.00259921/step Wall: 704.693, 0.00259921/step, 0.168227 hours remaining, 205.746094 MB of memory in use. ENERGY: 267000 610.0589 1949.1708 1923.5638 111.3951 -212954.1912 18169.3367 120.3841 0.0000 34482.1447 -155588.1372 298.5146 -190070.2819 -155501.9226 299.3791 -12.0216 13.3340 563443.8209 3.4884 3.4763 PRESSURE: 268000 -159.753 -95.3774 112.561 19.7404 -112.171 49.1847 52.7312 -13.6356 66.603 GPRESSURE: 268000 -105.897 -103.332 97.8628 -3.0609 -99.5447 80.384 99.8621 2.78721 109.932 PRESSAVG: 268000 -12.6795 12.6352 5.24126 -11.1954 6.21444 -8.73332 -6.56021 18.0825 -8.87385 GPRESSAVG: 268000 -12.4389 12.279 5.06736 -11.2259 6.26885 -8.17849 -6.29125 18.2903 -9.05677 TIMING: 268000 CPU: 707.29, 0.00259701/step Wall: 707.29, 0.00259701/step, 0.167363 hours remaining, 205.746094 MB of memory in use. ENERGY: 268000 621.5194 1896.1537 1883.0386 111.8867 -212870.0569 18096.3838 119.0438 0.0000 34875.2729 -155266.7581 301.9179 -190142.0310 -155173.9964 299.6451 -68.4402 -31.8364 563013.5491 -5.1130 -5.0756 LDB: ============= START OF LOAD BALANCING ============== 728.881 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 728.881 LDB: =============== DONE WITH MIGRATION ================ 728.882 LDB: ============= START OF LOAD BALANCING ============== 729.146 LDB: Largest compute 5788 load 0.017577 is 14.6% of average load 0.120523 LDB: Average compute 0.001361 is 1.1% of average load 0.120523 LDB: TIME 729.15 LOAD: AVG 0.120523 MAX 0.173295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.395 MB LDB: TIME 729.15 LOAD: AVG 0.120523 MAX 0.173295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: TIME 729.15 LOAD: AVG 0.120523 MAX 0.173295 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 729.152 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 729.157 PRESSURE: 269000 -145.372 -23.5351 19.3222 -128.047 -44.9528 37.2771 86.3487 -82.3742 -285.552 GPRESSURE: 269000 -98.2748 -49.3879 -5.69466 -88.7292 23.3364 8.81612 73.4298 -42.6791 -295.289 PRESSAVG: 269000 -12.2666 -14.5543 18.3169 18.8454 -14.7119 -12.6151 -7.52629 -2.93906 37.7325 GPRESSAVG: 269000 -12.2781 -14.3127 18.5922 18.7189 -14.8885 -13.1379 -7.75215 -2.74132 37.7728 TIMING: 269000 CPU: 709.912, 0.00262201/step Wall: 709.912, 0.00262201/step, 0.168245 hours remaining, 204.906250 MB of memory in use. ENERGY: 269000 596.2043 1872.4444 1881.9921 104.6732 -212123.7005 17847.4868 119.3538 0.0000 34558.5472 -155142.9986 299.1760 -189701.5457 -155055.0318 300.7510 -158.6254 -123.4091 564249.9445 3.5847 3.5354 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: 270000 -81.1451 -205.863 116.554 -204.364 -194.378 39.8409 62.9142 -18.6257 131.183 GPRESSURE: 270000 -20.9294 -153.252 109.871 -180.71 -162.388 60.6342 7.62277 -121.48 123.601 PRESSAVG: 270000 -29.3117 1.36493 -9.21473 30.7417 -19.2084 -21.2187 -9.26451 -24.5775 18.7459 GPRESSAVG: 270000 -29.1532 1.43592 -9.36208 30.594 -19.0519 -20.895 -9.36549 -25.1927 18.7016 TIMING: 270000 CPU: 713.54, 0.00362827/step Wall: 713.54, 0.00362827/step, 0.231806 hours remaining, 204.906250 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 270000 614.9619 1934.9032 1881.3844 110.6157 -212303.6849 17967.8346 123.5189 0.0000 34532.8405 -155137.6257 298.9535 -189670.4663 -155051.2507 300.1702 -48.1134 -19.9056 562432.3168 -9.9247 -9.8345 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 270000 PRESSURE: 271000 -268.222 -2.79463 134.336 130.445 118.027 -183.148 162.861 -141.379 88.711 GPRESSURE: 271000 -228.378 31.1648 92.8274 97.1377 153.537 -261.215 192.866 -55.1649 107.285 PRESSAVG: 271000 -13.3722 -31.7913 15.2592 -28.5083 -7.00751 21.1337 18.7536 22.1371 20.8694 GPRESSAVG: 271000 -13.5621 -32.1986 15.3875 -28.2514 -6.65852 21.0333 18.6869 22.3035 20.697 TIMING: 271000 CPU: 716.134, 0.00259412/step Wall: 716.134, 0.00259412/step, 0.165015 hours remaining, 204.906250 MB of memory in use. ENERGY: 271000 656.8181 1865.0120 1866.4138 96.0933 -213059.1287 18337.4603 126.2704 0.0000 34750.0010 -155361.0599 300.8334 -190111.0609 -155268.4698 300.3505 -20.4948 10.8149 562252.4135 0.1632 0.1588 PRESSURE: 272000 169.941 24.1831 -90.8401 140.625 -129.674 -58.1406 -73.3947 -10.7491 -240.079 GPRESSURE: 272000 179.912 21.9169 -80.2453 137.504 -102.723 -31.2082 -25.9188 -29.611 -176.162 PRESSAVG: 272000 19.0444 -3.25762 4.25151 4.73221 -12.5502 -8.48432 -12.6881 -7.83623 -5.33611 GPRESSAVG: 272000 19.2536 -2.74474 4.10901 4.16376 -12.5151 -8.31524 -12.3242 -7.92022 -5.27554 TIMING: 272000 CPU: 718.738, 0.00260378/step Wall: 718.738, 0.00260378/step, 0.164906 hours remaining, 204.906250 MB of memory in use. ENERGY: 272000 651.7823 1809.5233 1858.6510 100.9805 -212798.7254 18040.5048 114.2426 0.0000 34632.8916 -155590.1493 299.8196 -190223.0410 -155485.6284 299.8751 -66.6039 -32.9909 562573.9289 0.3861 0.4876 LDB: ============= START OF LOAD BALANCING ============== 740.325 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 740.325 LDB: =============== DONE WITH MIGRATION ================ 740.327 LDB: ============= START OF LOAD BALANCING ============== 740.587 LDB: Largest compute 5788 load 0.017644 is 14.6% of average load 0.120502 LDB: Average compute 0.001355 is 1.1% of average load 0.120502 LDB: TIME 740.591 LOAD: AVG 0.120502 MAX 0.171639 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.395 MB LDB: TIME 740.591 LOAD: AVG 0.120502 MAX 0.171639 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.441 MB LDB: TIME 740.591 LOAD: AVG 0.120502 MAX 0.171639 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.441 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 740.593 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 740.597 PRESSURE: 273000 12.7915 -117.994 53.8572 -123.003 -33.6505 21.9851 68.2623 -6.22291 -145.92 GPRESSURE: 273000 24.035 -153.704 124.981 -117.524 -28.2974 38.6425 38.7338 17.8472 -59.212 PRESSAVG: 273000 18.6427 26.403 0.988296 24.8967 2.38664 -24.6917 -0.992733 -28.2479 -21.1163 GPRESSAVG: 273000 18.5042 25.7742 1.24775 25.6469 2.31291 -24.6936 -1.47121 -28.4004 -20.9366 TIMING: 273000 CPU: 721.358, 0.00262045/step Wall: 721.358, 0.00262045/step, 0.165234 hours remaining, 204.832031 MB of memory in use. ENERGY: 273000 617.7440 1842.8359 1862.9978 105.1738 -212819.2241 18168.5622 123.0636 0.0000 34416.2846 -155682.5622 297.9444 -190098.8468 -155589.5070 299.0727 -55.5931 -21.1581 562316.9700 -0.0290 -0.0399 PRESSURE: 274000 -91.2788 34.2701 68.759 114.391 -30.0128 -61.651 46.3272 -105.092 -233.413 GPRESSURE: 274000 -80.4661 48.266 39.7623 79.0317 40.0456 -46.8841 43.2688 -141.972 -210.576 PRESSAVG: 274000 -17.7029 -8.44953 7.68258 -9.18606 1.29838 23.8014 17.7424 12.4098 4.74276 GPRESSAVG: 274000 -17.6043 -8.09708 8.01804 -9.37287 1.24486 23.7946 17.7865 12.3454 4.55979 TIMING: 274000 CPU: 723.959, 0.00260074/step Wall: 723.959, 0.00260074/step, 0.163269 hours remaining, 204.832031 MB of memory in use. ENERGY: 274000 619.7234 1840.9560 1877.1388 112.8093 -213115.3207 18060.0175 116.7256 0.0000 34557.3809 -155930.5692 299.1659 -190487.9501 -155835.7193 298.7978 -118.2348 -83.6655 560521.6540 -3.8873 -3.9332 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: 275000 250.255 -39.6117 -65.5357 7.93868 231.552 -28.2823 74.6773 -119.28 22.5674 GPRESSURE: 275000 338.095 -55.001 -67.9739 -75.8643 232.576 13.7699 138.692 -148.641 29.2849 PRESSAVG: 275000 -12.0845 -1.77166 -36.7993 0.568234 -10.0632 -11.096 -10.9826 -28.7818 37.1801 GPRESSAVG: 275000 -12.0572 -1.65176 -37.581 0.739493 -9.82048 -11.3663 -10.7127 -28.5356 37.0355 TIMING: 275000 CPU: 726.577, 0.00261845/step Wall: 726.577, 0.00261845/step, 0.163653 hours remaining, 204.832031 MB of memory in use. ENERGY: 275000 630.1781 1865.5750 1874.8559 106.6938 -213265.7291 18355.4764 122.5910 0.0000 34335.9771 -155974.3817 297.2492 -190310.3588 -155875.9972 298.9885 168.1248 199.9856 559346.7144 5.0108 5.0526 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 275000 PRESSURE: 276000 -21.6955 10.7664 -78.3848 -50.6285 -96.4059 -36.7882 11.9511 -44.4723 46.5499 GPRESSURE: 276000 8.86377 9.51397 -114.416 -43.4501 -92.5608 -41.0789 36.1366 -70.4262 103.041 PRESSAVG: 276000 4.75925 0.885971 0.897459 -5.48187 15.993 -2.48103 20.5334 -18.6296 -16.0281 GPRESSAVG: 276000 4.69331 1.28163 1.07394 -5.87614 15.9754 -2.61905 20.1769 -18.9668 -15.9861 TIMING: 276000 CPU: 729.182, 0.00260432/step Wall: 729.182, 0.00260432/step, 0.162046 hours remaining, 204.832031 MB of memory in use. ENERGY: 276000 624.6106 1789.0267 1902.8196 104.7639 -213353.7993 18439.3124 120.1113 0.0000 34377.5865 -155995.5682 297.6094 -190373.1547 -155901.8820 298.3898 -23.8505 6.4479 562022.2277 1.5747 1.5609 LDB: ============= START OF LOAD BALANCING ============== 750.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 750.771 LDB: =============== DONE WITH MIGRATION ================ 750.772 LDB: ============= START OF LOAD BALANCING ============== 751.032 LDB: Largest compute 5788 load 0.018652 is 15.5% of average load 0.120549 LDB: Average compute 0.001359 is 1.1% of average load 0.120549 LDB: TIME 751.035 LOAD: AVG 0.120549 MAX 0.170958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.344 MB LDB: TIME 751.036 LOAD: AVG 0.120549 MAX 0.170958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.344 MB LDB: TIME 751.036 LOAD: AVG 0.120549 MAX 0.170958 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.344 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 751.038 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 751.042 PRESSURE: 277000 -216.48 -116.059 -60.2902 -183.695 -413.215 138.012 73.4324 45.7499 -136.127 GPRESSURE: 277000 -220.191 -73.8575 -103.611 -206.325 -359.688 105.142 125.227 81.0352 -86.1962 PRESSAVG: 277000 70.2774 -18.4739 5.55896 -35.586 -53.1502 -24.0991 12.6842 -19.3644 11.252 GPRESSAVG: 277000 70.3045 -18.8148 5.62114 -35.3112 -53.1036 -23.9809 12.398 -19.2067 11.2735 TIMING: 277000 CPU: 731.79, 0.00260782/step Wall: 731.79, 0.00260782/step, 0.16154 hours remaining, 205.062500 MB of memory in use. ENERGY: 277000 633.5331 1836.2903 1890.4703 111.7520 -212275.1221 17708.5619 123.2589 0.0000 34521.6961 -155449.5594 298.8570 -189971.2555 -155347.1786 298.6009 -255.2740 -222.0250 563210.2087 9.4597 9.4915 PRESSURE: 278000 108.946 67.3332 5.797 63.2632 -31.8505 70.8749 -67.5636 61.7896 111.36 GPRESSURE: 278000 189.381 70.0209 71.3406 64.4462 25.4499 94.6398 -92.5824 128.966 73.8163 PRESSAVG: 278000 -10.2462 5.36728 15.8177 -19.309 -32.3542 -16.9754 32.3142 -7.45945 36.5757 GPRESSAVG: 278000 -10.1132 5.17108 15.5497 -19.4024 -32.512 -17.5979 33.025 -7.15469 36.3611 TIMING: 278000 CPU: 734.381, 0.00259121/step Wall: 734.381, 0.00259121/step, 0.159791 hours remaining, 205.062500 MB of memory in use. ENERGY: 278000 641.1522 1849.4285 1882.0168 116.0635 -213053.7536 18320.5742 121.6069 0.0000 34754.5563 -155368.3551 300.8729 -190122.9114 -155264.7541 299.7341 62.8183 96.2156 562127.4383 -2.0082 -2.0881 PRESSURE: 279000 88.3403 15.1928 -23.5636 17.2573 139.162 286.563 51.2733 175.207 -12.7462 GPRESSURE: 279000 147.895 65.1231 49.5494 -4.45364 139.937 300.883 25.6871 152.2 23.6599 PRESSAVG: 279000 12.5728 -29.4204 -10.3682 -24.2547 -0.122377 -10.1293 7.06456 -2.84467 12.2503 GPRESSAVG: 279000 12.0759 -29.7273 -10.2055 -24.2808 0.163219 -10.1033 6.67174 -2.5706 12.5087 TIMING: 279000 CPU: 736.979, 0.0025983/step Wall: 736.979, 0.0025983/step, 0.159507 hours remaining, 205.062500 MB of memory in use. ENERGY: 279000 630.0106 1888.9417 1909.2551 102.5172 -213210.8200 18394.5758 121.0236 0.0000 34613.5974 -155550.8987 299.6526 -190164.4961 -155457.4453 299.4672 71.5854 103.8308 562073.8189 8.2336 8.2493 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 -233.39 -135.169 97.1242 -104.957 -179.212 -178.389 12.813 -68.8333 -148.87 GPRESSURE: 280000 -174.892 -125.854 102.975 -33.0902 -195.536 -146.728 74.2478 -89.7686 -105.831 PRESSAVG: 280000 8.62019 -12.1013 28.2437 32.4206 3.77869 4.827 44.181 15.7083 -19.5835 GPRESSAVG: 280000 8.89627 -11.6678 28.2538 32.1953 3.49895 5.52285 44.4821 15.5479 -19.5967 TIMING: 280000 CPU: 739.704, 0.0027249/step Wall: 739.704, 0.0027249/step, 0.166522 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 280000 624.1053 1921.3156 1844.6469 113.8023 -212210.2682 17886.4797 127.4864 0.0000 34412.8047 -155279.6272 297.9143 -189692.4319 -155189.3966 299.5993 -187.1574 -158.7530 562397.7788 -2.3949 -2.4005 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 280000 LDB: ============= START OF LOAD BALANCING ============== 761.289 LDB: ============== END OF LOAD BALANCING =============== 761.289 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 761.291 LDB: ============= START OF LOAD BALANCING ============== 761.55 LDB: Largest compute 5788 load 0.018668 is 15.5% of average load 0.120513 LDB: Average compute 0.001364 is 1.1% of average load 0.120513 LDB: TIME 761.554 LOAD: AVG 0.120513 MAX 0.168495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.09 MB LDB: TIME 761.554 LOAD: AVG 0.120513 MAX 0.168495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.223 MB LDB: TIME 761.554 LOAD: AVG 0.120513 MAX 0.168495 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 761.556 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 761.561 PRESSURE: 281000 -367.602 122.054 184.255 151.36 31.755 -43.6444 -16.1299 -9.70396 -221.953 GPRESSURE: 281000 -284.212 89.4439 116.696 274.691 -4.60499 -99.8109 24.6701 -23.9168 -167.159 PRESSAVG: 281000 10.1823 31.2892 -8.03882 61.8666 1.37246 6.06545 34.4521 6.0241 -1.80079 GPRESSAVG: 281000 10.4194 31.135 -8.13411 61.9448 1.35824 5.67566 34.0465 5.93502 -1.99553 TIMING: 281000 CPU: 742.301, 0.00259697/step Wall: 742.301, 0.00259698/step, 0.157983 hours remaining, 203.878906 MB of memory in use. ENERGY: 281000 636.2968 1870.4979 1873.0547 100.3708 -212280.1287 17792.3119 116.5930 0.0000 34504.7796 -155386.2240 298.7105 -189891.0036 -155286.7262 300.2998 -185.9332 -151.9921 563006.3368 3.2513 3.2607 PRESSURE: 282000 -327.517 -13.2784 -114.756 -9.8508 -242.355 39.9892 -161.439 9.87362 73.5137 GPRESSURE: 282000 -253.694 19.3401 -44.2094 -8.96144 -224.933 71.1274 -228.82 -27.7483 75.0092 PRESSAVG: 282000 -21.3081 -5.56955 25.7342 4.54484 20.5694 4.96025 -1.46812 0.837986 8.79046 GPRESSAVG: 282000 -21.3083 -5.64012 26.2253 4.77194 20.5447 5.26326 -1.89781 0.653861 8.66969 TIMING: 282000 CPU: 744.895, 0.00259381/step Wall: 744.895, 0.00259381/step, 0.157069 hours remaining, 203.878906 MB of memory in use. ENERGY: 282000 650.9165 1845.2064 1885.7137 100.9657 -212531.8719 18030.1038 126.3355 0.0000 34615.9446 -155276.6857 299.6729 -189892.6303 -155179.6974 299.6604 -165.4526 -134.5392 563904.2838 2.6839 2.6353 PRESSURE: 283000 -50.3398 19.7374 -39.2142 24.1049 -74.0747 -92.9658 136.201 -90.8185 -58.5769 GPRESSURE: 283000 8.72637 59.6123 -136.452 12.9 -63.3979 -166.205 120.521 -34.2093 -32.8121 PRESSAVG: 283000 16.7566 2.58952 23.4714 -0.0861304 13.4249 -17.8773 45.55 2.26636 -7.38246 GPRESSAVG: 283000 16.7351 2.67764 23.1575 -0.432138 13.4217 -18.4865 45.6833 2.80944 -7.48191 TIMING: 283000 CPU: 747.487, 0.00259188/step Wall: 747.487, 0.00259188/step, 0.156233 hours remaining, 203.878906 MB of memory in use. ENERGY: 283000 624.6438 1906.2739 1892.7427 97.2443 -212593.2788 17957.6583 119.3385 0.0000 34457.3062 -155538.0710 298.2995 -189995.3771 -155445.2999 300.2068 -60.9971 -29.1612 561433.7236 7.5997 7.5583 PRESSURE: 284000 -17.1647 183.731 129.194 189.144 -203.502 -69.6413 52.3029 -21.8746 -93.9356 GPRESSURE: 284000 33.6041 139.535 46.5218 261.952 -128.654 -128.796 22.3777 -70.6413 -111.444 PRESSAVG: 284000 60.8068 -34.7444 -13.6056 -42.162 -14.512 5.57142 -37.1477 -25.6252 -42.9447 GPRESSAVG: 284000 60.7368 -34.9374 -13.6732 -42.0232 -14.5757 5.81603 -37.0145 -25.9039 -42.8486 TIMING: 284000 CPU: 750.09, 0.00260387/step Wall: 750.09, 0.00260387/step, 0.156232 hours remaining, 203.878906 MB of memory in use. ENERGY: 284000 653.6368 1858.0320 1879.1275 104.6245 -212592.7435 18096.1396 110.4190 0.0000 34442.6946 -155448.0697 298.1731 -189890.7642 -155345.6071 299.8720 -104.8675 -68.8311 563395.6311 1.1167 1.1042 LDB: ============= START OF LOAD BALANCING ============== 771.679 LDB: ============== END OF LOAD BALANCING =============== 771.679 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 771.681 LDB: ============= START OF LOAD BALANCING ============== 771.941 LDB: Largest compute 5841 load 0.017987 is 14.9% of average load 0.120592 LDB: Average compute 0.001361 is 1.1% of average load 0.120592 LDB: TIME 771.945 LOAD: AVG 0.120592 MAX 0.174209 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.414 MB LDB: TIME 771.945 LOAD: AVG 0.120592 MAX 0.174209 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: TIME 771.945 LOAD: AVG 0.120592 MAX 0.174209 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.617 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 771.947 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 771.952 PRESSURE: 285000 33.8738 94.1028 -87.0368 161.944 -25.931 97.3672 -20.6969 100.923 37.7621 GPRESSURE: 285000 52.9741 101.977 -17.6788 159.314 -8.48518 63.5343 -60.4884 82.2455 98.4796 PRESSAVG: 285000 -13.2407 -5.68063 7.6681 -6.14983 7.67461 2.16933 11.8276 13.2208 5.81948 GPRESSAVG: 285000 -13.5 -6.11369 7.42932 -6.04132 7.73679 2.0112 11.8985 13.1056 6.19568 TIMING: 285000 CPU: 752.699, 0.00260872/step Wall: 752.699, 0.00260872/step, 0.155799 hours remaining, 204.746094 MB of memory in use. ENERGY: 285000 646.5656 1886.0891 1875.5981 95.3959 -212453.0646 17978.8721 113.3519 0.0000 34580.8754 -155276.3165 299.3693 -189857.1919 -155184.0817 299.4826 15.2350 47.6562 561460.7126 0.0845 0.1441 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 285000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 285000 WRITING COORDINATES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 285000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 286000 -161.109 -3.63488 180.838 -175.394 47.0848 -19.4467 219.43 -107.116 131.674 GPRESSURE: 286000 -60.3609 -42.056 150.358 -152.534 82.309 84.5574 215.363 -87.2644 89.8114 PRESSAVG: 286000 -12.5483 12.7145 1.78061 -19.7883 6.70714 30.1696 -12.3838 37.3158 3.50738 GPRESSAVG: 286000 -12.5424 13.2048 1.92093 -20.151 6.81227 30.2249 -12.3751 37.6793 3.55031 TIMING: 286000 CPU: 755.393, 0.00269337/step Wall: 755.393, 0.00269337/step, 0.160106 hours remaining, 204.746094 MB of memory in use. ENERGY: 286000 581.6845 1830.6346 1887.8659 109.9635 -212400.4521 18140.8576 134.0808 0.0000 34801.9062 -154913.4590 301.2828 -189715.3652 -154812.5679 300.0884 5.8834 37.2532 563119.8157 -0.7779 -0.7266 PRESSURE: 287000 -30.8984 -55.4975 -1.62919 -70.0304 -123.155 105.411 13.935 2.52166 177.011 GPRESSURE: 287000 56.4268 -108.707 12.6206 23.1831 -104.753 62.8356 34.8056 61.8483 184.97 PRESSAVG: 287000 28.7401 4.15736 8.1532 28.4027 -28.572 1.50606 52.1547 -4.80307 -15.5706 GPRESSAVG: 287000 28.5748 4.10394 7.84348 28.219 -28.6367 1.01085 52.4659 -4.32746 -15.4379 TIMING: 287000 CPU: 757.997, 0.00260483/step Wall: 757.997, 0.00260483/step, 0.154119 hours remaining, 204.746094 MB of memory in use. ENERGY: 287000 622.3818 1839.5374 1898.6693 107.5843 -212177.3599 17913.4913 106.5836 0.0000 34837.3197 -154851.7925 301.5894 -189689.1121 -154763.2831 300.9129 7.6524 45.5479 563233.1248 -5.1342 -5.1666 PRESSURE: 288000 62.7602 -26.7433 -163.665 -103.555 -9.17 -123.138 -1.83993 -127.678 -156.925 GPRESSURE: 288000 26.9552 19.4506 -150.763 -188.384 95.5036 -84.4019 50.2694 -68.8789 -132.497 PRESSAVG: 288000 28.9898 14.3666 1.13882 -19.2347 14.5919 20.4699 1.49293 0.177531 -45.947 GPRESSAVG: 288000 28.9638 14.5757 1.23428 -19.4857 14.3986 21.0167 1.37537 -0.326049 -45.8882 TIMING: 288000 CPU: 760.6, 0.0026028/step Wall: 760.6, 0.0026028/step, 0.153276 hours remaining, 204.746094 MB of memory in use. ENERGY: 288000 609.9742 1857.7587 1909.5170 113.7259 -212754.3964 18165.6561 118.5345 0.0000 34711.6440 -155267.5859 300.5014 -189979.2300 -155168.1550 300.3719 -34.4449 -3.3462 564406.2341 -0.7884 -0.8420 LDB: ============= START OF LOAD BALANCING ============== 782.189 LDB: ============== END OF LOAD BALANCING =============== 782.189 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 782.191 LDB: ============= START OF LOAD BALANCING ============== 782.453 LDB: Largest compute 5841 load 0.018663 is 15.5% of average load 0.120615 LDB: Average compute 0.001362 is 1.1% of average load 0.120615 LDB: TIME 782.457 LOAD: AVG 0.120615 MAX 0.172395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.77 MB LDB: TIME 782.457 LOAD: AVG 0.120615 MAX 0.172395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: TIME 782.457 LOAD: AVG 0.120615 MAX 0.172395 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.77 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 782.459 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 782.463 PRESSURE: 289000 -65.3851 -82.3987 -106.013 -113.388 -84.7877 -110.034 102.381 -94.669 -41.4301 GPRESSURE: 289000 -84.6757 -124.036 -98.5128 -119.368 -8.44354 -92.7213 155.065 -45.4269 -8.48682 PRESSAVG: 289000 -6.98526 -16.0815 -8.14135 -36.782 27.4501 -5.4628 -6.73981 26.8052 -4.92738 GPRESSAVG: 289000 -6.82794 -16.1671 -7.76673 -36.8339 27.3116 -5.69845 -6.64879 26.6744 -4.96543 TIMING: 289000 CPU: 763.213, 0.0026132/step Wall: 763.213, 0.0026132/step, 0.153163 hours remaining, 204.894531 MB of memory in use. ENERGY: 289000 633.4763 1844.2729 1867.8007 99.4147 -212472.3207 18023.3062 118.2714 0.0000 34741.0407 -155144.7378 300.7559 -189885.7785 -155044.2632 300.0811 -63.8676 -33.8687 562455.5334 5.1791 5.1727 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: 290000 128.983 120.598 -103.866 218.468 55.997 127.9 75.2383 173.625 342.022 GPRESSURE: 290000 159.085 123.055 -89.5202 164.832 67.2521 193.682 135.506 149.745 387.758 PRESSAVG: 290000 -11.471 0.728574 27.7645 -30.3345 29.0246 27.297 58.981 -6.38429 -21.0155 GPRESSAVG: 290000 -11.9103 0.593819 27.8188 -30.2487 29.1378 27.3724 59.016 -6.43075 -20.86 TIMING: 290000 CPU: 765.843, 0.00263003/step Wall: 765.843, 0.00263003/step, 0.153418 hours remaining, 205.007812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 290000 633.6752 1810.9995 1874.8099 106.0333 -212369.5526 18152.5487 114.3371 0.0000 34330.2010 -155346.9479 297.1992 -189677.1488 -155248.6293 300.1293 175.6672 204.6983 560773.6439 -1.1539 -1.2108 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 290000 PRESSURE: 291000 256.734 124.027 206.814 -19.3189 -126.567 69.5202 258.509 -6.15052 -187.724 GPRESSURE: 291000 358.539 54.9018 123.335 125.278 -153.78 24.5287 273.924 51.1786 -172.95 PRESSAVG: 291000 36.1769 -2.50605 23.1762 28.4836 -20.2547 -7.45576 48.8565 -5.57232 7.12208 GPRESSAVG: 291000 36.3991 -2.4416 22.7387 28.4033 -20.4308 -7.72527 48.6015 -5.45754 7.27084 TIMING: 291000 CPU: 768.449, 0.002606/step Wall: 768.449, 0.002606/step, 0.151293 hours remaining, 205.007812 MB of memory in use. ENERGY: 291000 617.6610 1828.8687 1902.3069 103.3624 -212847.8661 18336.9142 116.3621 0.0000 34603.8141 -155338.5766 299.5679 -189942.3907 -155241.5321 299.8866 -19.1857 10.6032 564275.7967 7.6814 7.7464 PRESSURE: 292000 -43.3472 -18.5772 -82.1105 -26.1318 282.756 -26.0591 -151.387 -56.0983 362.009 GPRESSURE: 292000 19.7301 14.7778 -84.0634 -24.4706 402.455 -0.63903 -131.399 -29.6346 279.391 PRESSAVG: 292000 41.5644 -8.6884 8.05046 -10.3142 -45.9574 -4.37408 -12.7213 -1.13622 7.32191 GPRESSAVG: 292000 41.7937 -8.6062 8.57582 -10.3628 -45.8792 -4.22781 -12.4673 -1.37434 6.87785 TIMING: 292000 CPU: 771.056, 0.00260617/step Wall: 771.056, 0.00260617/step, 0.150579 hours remaining, 205.007812 MB of memory in use. ENERGY: 292000 599.1605 1785.9520 1857.2394 93.4916 -212937.5714 18382.0028 118.6776 0.0000 34816.4862 -155284.5612 301.4090 -190101.0474 -155185.6810 299.9347 200.4727 233.8589 561435.5276 0.9763 0.9308 LDB: ============= START OF LOAD BALANCING ============== 792.639 LDB: ============== END OF LOAD BALANCING =============== 792.639 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 792.641 LDB: ============= START OF LOAD BALANCING ============== 792.902 LDB: Largest compute 5841 load 0.018535 is 15.4% of average load 0.120555 LDB: Average compute 0.001362 is 1.1% of average load 0.120555 LDB: TIME 792.905 LOAD: AVG 0.120555 MAX 0.172141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.293 MB LDB: TIME 792.905 LOAD: AVG 0.120555 MAX 0.172141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.293 MB LDB: TIME 792.906 LOAD: AVG 0.120555 MAX 0.172141 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.293 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 792.907 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 792.912 PRESSURE: 293000 -16.0448 -15.6556 19.0067 -126.898 -39.0996 51.6091 90.8049 16.2855 429.09 GPRESSURE: 293000 -34.2029 -26.1644 -13.7324 -130.283 28.9833 24.4063 75.2888 -39.0332 475.525 PRESSAVG: 293000 -24.9398 -15.2154 8.80661 -50.1742 26.3648 -12.9514 -11.0652 7.46324 2.99987 GPRESSAVG: 293000 -25.0243 -15.0857 8.83404 -50.1325 26.2855 -12.8408 -11.3276 7.54393 3.01124 TIMING: 293000 CPU: 773.696, 0.00264055/step Wall: 773.696, 0.00264055/step, 0.151832 hours remaining, 205.230469 MB of memory in use. ENERGY: 293000 605.8315 1841.6838 1891.6821 130.9587 -213154.8801 18341.7048 115.1162 0.0000 34488.5005 -155739.4024 298.5696 -190227.9030 -155649.8090 300.1372 124.6484 156.7684 561440.5933 1.4750 1.4242 PRESSURE: 294000 -90.0334 140.598 134.535 354.858 -204.134 -57.4517 229.922 16.8705 116.181 GPRESSURE: 294000 -98.0282 100.284 100.111 424.574 -74.9928 -23.7942 293.49 -6.71802 98.4699 PRESSAVG: 294000 -30.8767 3.64782 27.0659 2.95133 2.02885 -3.62161 -18.1612 -9.27563 23.1964 GPRESSAVG: 294000 -30.584 3.20713 27.0012 3.07964 2.06591 -3.78072 -17.7475 -9.50763 22.9136 TIMING: 294000 CPU: 776.296, 0.00260022/step Wall: 776.296, 0.00260022/step, 0.14879 hours remaining, 205.230469 MB of memory in use. ENERGY: 294000 635.3814 1866.0761 1873.0682 106.0688 -212880.1838 17941.8606 123.4129 0.0000 34506.3493 -155827.9665 298.7241 -190334.3157 -155731.9445 298.5810 -59.3287 -24.8504 559956.9115 -1.8838 -1.8681 PRESSURE: 295000 -106.387 -83.1354 51.3356 -217.459 330.436 26.6123 216.18 20.8403 224.747 GPRESSURE: 295000 -62.0137 -186.406 75.889 -171.21 309.796 118.964 189.586 -39.9591 303.751 PRESSAVG: 295000 -0.243889 -6.74171 -41.8209 11.4905 -15.2663 -10.621 -50.3917 -12.6038 11.6264 GPRESSAVG: 295000 -0.568454 -6.30083 -41.8869 11.2632 -15.1011 -10.5328 -50.5707 -12.34 11.9181 TIMING: 295000 CPU: 778.897, 0.00260073/step Wall: 778.897, 0.00260073/step, 0.148097 hours remaining, 205.230469 MB of memory in use. ENERGY: 295000 612.4890 1860.1762 1872.0049 119.4223 -213332.5778 18304.0539 117.2566 0.0000 34337.0654 -156110.1093 297.2586 -190447.1748 -156017.9533 298.0402 149.5987 183.8446 560717.6742 -1.2946 -1.2505 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 295000 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: 296000 -74.6481 133.769 25.0037 107.012 189.171 -119.843 -34.0886 -20.7779 -227.172 GPRESSURE: 296000 -21.3487 212.58 114.377 53.0781 165.203 -159.737 -146.01 129.924 -160.472 PRESSAVG: 296000 -41.7437 4.75468 4.00891 -22.2142 15.22 16.3408 0.447059 16.8183 22.8811 GPRESSAVG: 296000 -41.6899 4.59475 3.78952 -22.0937 15.0009 16.6813 0.407697 17.0292 23.0345 TIMING: 296000 CPU: 781.579, 0.00268212/step Wall: 781.579, 0.00268212/step, 0.151987 hours remaining, 205.230469 MB of memory in use. ENERGY: 296000 608.3276 1849.0183 1872.1597 109.9988 -213032.7699 18166.0957 120.9186 0.0000 34432.1965 -155874.0547 298.0822 -190306.2512 -155780.7711 298.1775 -37.5500 -5.5389 561524.3193 -1.2142 -1.2182 LDB: ============= START OF LOAD BALANCING ============== 803.168 LDB: ============== END OF LOAD BALANCING =============== 803.169 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 803.17 LDB: ============= START OF LOAD BALANCING ============== 803.43 LDB: Largest compute 5841 load 0.018026 is 14.9% of average load 0.120630 LDB: Average compute 0.001362 is 1.1% of average load 0.120630 LDB: TIME 803.434 LOAD: AVG 0.12063 MAX 0.170242 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.539 MB LDB: TIME 803.434 LOAD: AVG 0.12063 MAX 0.170242 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: TIME 803.434 LOAD: AVG 0.12063 MAX 0.170242 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.613 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 803.436 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 803.441 PRESSURE: 297000 -164.442 -148.014 83.6812 -171.109 -27.2586 198.504 -53.1775 153.137 -68.4489 GPRESSURE: 297000 -103.786 -97.0247 11.4642 -160.527 -72.5729 192.684 -104.498 149.285 16.5925 PRESSAVG: 297000 -17.7143 -26.0371 -11.3034 -39.8352 13.204 26.8166 1.07661 27.4581 31.3658 GPRESSAVG: 297000 -17.6691 -25.9783 -11.3801 -39.9011 13.1435 26.9639 0.893803 27.026 31.51 TIMING: 297000 CPU: 784.197, 0.00261755/step Wall: 784.197, 0.00261755/step, 0.147601 hours remaining, 205.085938 MB of memory in use. ENERGY: 297000 572.9442 1888.6128 1891.5350 105.7693 -212685.9916 17865.2628 120.9655 0.0000 34792.5803 -155448.3218 301.2020 -190240.9021 -155352.8896 299.1657 -86.7163 -53.2556 561639.1945 8.9519 8.9948 PRESSURE: 298000 -8.54971 -54.1429 -101.273 -66.5053 87.0522 101.899 -262.534 116.531 30.401 GPRESSURE: 298000 83.0247 -19.9477 -35.2547 -99.6782 83.0061 129.377 -191.375 111.465 31.3346 PRESSAVG: 298000 -4.31892 -5.70686 -35.6873 -35.5123 12.8937 -12.153 -21.1016 -6.50555 18.6751 GPRESSAVG: 298000 -4.26419 -5.7254 -35.7958 -35.5945 12.9048 -12.7522 -20.8198 -5.98515 18.5281 TIMING: 298000 CPU: 786.806, 0.00260923/step Wall: 786.806, 0.00260923/step, 0.146407 hours remaining, 205.085938 MB of memory in use. ENERGY: 298000 627.1595 1778.1855 1871.3694 107.7043 -213132.2352 18341.9873 125.3500 0.0000 34540.2823 -155740.1970 299.0179 -190280.4793 -155641.4610 299.0385 36.3012 65.7885 561345.3252 9.0833 9.0563 PRESSURE: 299000 -33.6316 15.662 97.2513 -55.7037 -197.456 -172.537 -11.112 -276.95 -214.919 GPRESSURE: 299000 -49.1778 12.0552 95.2605 -53.5357 -167.396 -222.271 8.43224 -379.973 -133.83 PRESSAVG: 299000 31.3499 16.4222 -1.74845 -7.93174 19.5165 5.40129 12.4891 -9.66 -26.5033 GPRESSAVG: 299000 31.2418 16.3378 -1.91636 -7.32732 19.6769 5.60884 12.0564 -10.1533 -26.407 TIMING: 299000 CPU: 789.4, 0.00259437/step Wall: 789.4, 0.00259437/step, 0.144852 hours remaining, 205.085938 MB of memory in use. ENERGY: 299000 652.6924 1828.1969 1866.5374 111.3683 -213013.4527 17977.5475 140.2048 0.0000 34761.9724 -155674.9330 300.9371 -190436.9054 -155579.6859 298.8362 -148.6689 -116.8010 560559.0149 8.1210 8.1705 PRESSURE: 300000 78.4566 -44.4079 -26.0308 -57.0049 -2.80424 116.569 9.06049 189.454 127.415 GPRESSURE: 300000 71.9766 -98.7268 -22.8463 -163.743 48.9029 108.656 28.9108 42.2871 191.363 PRESSAVG: 300000 -9.51956 -4.34241 -24.6311 -31.881 0.694897 -39.1335 -29.6518 -36.6284 9.5286 GPRESSAVG: 300000 -9.54583 -4.58125 -24.3375 -32.3114 0.826654 -39.0376 -29.3299 -36.5485 9.26358 TIMING: 300000 CPU: 792.015, 0.00261426/step Wall: 792.015, 0.00261426/step, 0.145237 hours remaining, 205.085938 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 300000 627.8816 1836.4951 1889.5914 100.5650 -212743.5360 18065.5314 114.7205 0.0000 34637.5881 -155471.1629 299.8603 -190108.7509 -155376.4436 299.3417 67.6891 104.0807 562708.6159 0.2346 0.1815 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 ============== 813.909 LDB: ============== END OF LOAD BALANCING =============== 813.909 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 813.91 LDB: ============= START OF LOAD BALANCING ============== 814.171 LDB: Largest compute 5788 load 0.018123 is 15.0% of average load 0.120614 LDB: Average compute 0.001361 is 1.1% of average load 0.120614 LDB: TIME 814.174 LOAD: AVG 0.120614 MAX 0.16963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.113 MB LDB: TIME 814.174 LOAD: AVG 0.120614 MAX 0.16963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: TIME 814.175 LOAD: AVG 0.120614 MAX 0.16963 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.125 MB LDB: ============== END OF LOAD BALANCING =============== 814.176 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 814.181 PRESSURE: 301000 288.721 19.3762 28.1351 125.063 -362.567 -45.1202 116.248 -27.5974 -169.049 GPRESSURE: 301000 269.915 19.8367 50.01 118.867 -325.504 24.9929 145.341 -61.141 -95.5755 PRESSAVG: 301000 50.327 -5.70437 -4.09677 20.9931 -17.7727 4.18163 -7.1382 21.7843 -30.6211 GPRESSAVG: 301000 50.2491 -5.48021 -4.10921 21.1173 -17.709 4.18216 -7.04914 22.1639 -30.2994 TIMING: 301000 CPU: 794.931, 0.00291609/step Wall: 794.931, 0.00291609/step, 0.161195 hours remaining, 203.691406 MB of memory in use. ENERGY: 301000 608.7669 1871.9146 1900.2683 105.2322 -212667.0688 18112.6196 125.2911 0.0000 34456.2241 -155486.7519 298.2902 -189942.9760 -155391.6820 299.0596 -80.9648 -50.3882 561642.0485 0.6444 0.7469 PRESSURE: 302000 21.4899 240.354 -44.7903 258.325 89.2022 -5.11129 -18.7387 50.1405 101.379 GPRESSURE: 302000 76.2787 205.714 31.6835 294.913 112.731 42.43 -65.7534 64.2926 127.713 PRESSAVG: 302000 21.8653 -0.712147 18.805 -1.37642 6.97711 -10.7967 27.7006 -10.386 -20.784 GPRESSAVG: 302000 21.8359 -0.899514 18.8292 -1.13207 6.82053 -11.1394 27.5135 -10.3665 -20.9929 TIMING: 302000 CPU: 797.525, 0.00259388/step Wall: 797.525, 0.00259388/step, 0.142663 hours remaining, 203.691406 MB of memory in use. ENERGY: 302000 644.7398 1882.6741 1888.5761 105.2084 -212571.6024 18210.9911 105.0247 0.0000 34459.9585 -155274.4296 298.3225 -189734.3881 -155180.7107 300.3243 70.6903 105.5745 561355.6884 2.6861 2.5545 PRESSURE: 303000 59.5027 -24.3677 -235.2 21.5685 -110.293 -12.6366 -226.286 -52.3059 40.2831 GPRESSURE: 303000 137.155 -46.0295 -276.931 52.5254 -131.161 76.3069 -180.977 -21.0136 83.1759 PRESSAVG: 303000 -0.620479 -29.1832 -22.8177 -23.9012 7.03278 1.94138 -28.1713 -23.1456 7.25276 GPRESSAVG: 303000 -0.723531 -28.8838 -22.8188 -24.3072 7.05445 2.19179 -28.2591 -23.0867 7.10027 TIMING: 303000 CPU: 800.116, 0.00259152/step Wall: 800.116, 0.00259152/step, 0.141814 hours remaining, 203.691406 MB of memory in use. ENERGY: 303000 627.4589 1892.1297 1859.7922 112.1559 -213044.3907 18178.3564 116.4785 0.0000 34602.4209 -155655.5982 299.5558 -190258.0191 -155558.6645 299.7557 -3.5026 29.7232 561438.9778 4.5550 4.4771 PRESSURE: 304000 -51.4557 62.2638 -117.281 73.6233 -200.23 -219.406 -156.854 -174.549 -4.55243 GPRESSURE: 304000 -0.525859 84.7251 -145.678 39.3842 -131.836 -223.143 -226.502 -69.0624 -15.6589 PRESSAVG: 304000 36.8683 13.4961 -23.0385 15.5628 -9.46325 -6.37712 -28.1954 -20.9595 -32.4803 GPRESSAVG: 304000 37.0076 13.0831 -23.2027 16.1868 -9.65435 -6.1756 -28.2659 -21.4231 -32.23 TIMING: 304000 CPU: 802.71, 0.00259392/step Wall: 802.71, 0.00259392/step, 0.141225 hours remaining, 203.691406 MB of memory in use. ENERGY: 304000 652.6197 1950.2971 1877.7132 90.2856 -212902.3495 18066.2764 119.7414 0.0000 34352.5417 -155792.8744 297.3926 -190145.4161 -155699.0354 299.1607 -85.4128 -49.3404 562368.9539 -1.6918 -1.6256 LDB: ============= START OF LOAD BALANCING ============== 824.296 LDB: ============== END OF LOAD BALANCING =============== 824.296 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 824.297 LDB: ============= START OF LOAD BALANCING ============== 824.557 LDB: Largest compute 5788 load 0.018165 is 15.1% of average load 0.120530 LDB: Average compute 0.001360 is 1.1% of average load 0.120530 LDB: TIME 824.561 LOAD: AVG 0.12053 MAX 0.171469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.203 MB LDB: TIME 824.561 LOAD: AVG 0.12053 MAX 0.171469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.406 MB LDB: TIME 824.561 LOAD: AVG 0.12053 MAX 0.171469 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 824.563 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 824.567 PRESSURE: 305000 -74.7684 74.7314 4.47456 104.528 -96.835 -155.427 89.9363 -152.812 -309.993 GPRESSURE: 305000 -33.4133 32.4284 4.78563 127.877 -63.9715 -70.1707 71.5586 -136.295 -285.393 PRESSAVG: 305000 31.8957 -10.178 7.80697 -6.98192 18.2911 -0.839111 38.1612 5.63751 -37.317 GPRESSAVG: 305000 31.6303 -9.94276 7.70631 -7.38222 18.4944 -0.872768 38.5961 5.7031 -37.1283 TIMING: 305000 CPU: 805.314, 0.00260392/step Wall: 805.314, 0.00260392/step, 0.141046 hours remaining, 204.203125 MB of memory in use. ENERGY: 305000 665.9813 1874.2140 1860.9598 103.1946 -212531.9410 17898.1118 112.0055 0.0000 34291.2380 -155726.2360 296.8619 -190017.4740 -155636.1140 299.1491 -160.5323 -127.5926 560508.4149 4.2899 4.3321 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 10.9162 -139.785 -39.908 -88.6785 28.9203 84.7081 -74.7943 148.061 -166.453 GPRESSURE: 306000 14.0554 -213.307 -11.0079 -91.9183 73.8008 93.3247 -53.2946 125.018 -124.079 PRESSAVG: 306000 27.5077 -18.0835 -31.7822 1.92386 7.2806 15.8746 -14.9437 9.75926 -8.95186 GPRESSAVG: 306000 27.5153 -18.2265 -31.6592 1.98353 6.97961 15.8774 -15.2167 9.83897 -8.72057 TIMING: 306000 CPU: 807.926, 0.00261211/step Wall: 807.926, 0.00261211/step, 0.140764 hours remaining, 204.203125 MB of memory in use. ENERGY: 306000 623.0448 1803.0248 1885.0076 110.6958 -212726.2961 17930.4482 115.4512 0.0000 34637.6211 -155621.0027 299.8605 -190258.6237 -155525.8522 298.9537 -42.2054 -12.0742 560828.4987 8.6121 8.5914 PRESSURE: 307000 -50.3407 -181.747 -67.9894 -141.894 -192.274 -10.4923 -44.3488 -6.5606 -233.021 GPRESSURE: 307000 7.53146 -174.061 -117.776 -51.9161 -195.538 -11.2138 -14.1125 -9.07972 -189.755 PRESSAVG: 307000 12.9338 10.987 -8.06309 -2.80711 5.27835 -0.136898 -26.71 24.4539 -16.3376 GPRESSAVG: 307000 12.6318 10.9405 -8.08466 -2.64498 5.53901 0.0334539 -26.6641 24.0573 -16.5649 TIMING: 307000 CPU: 810.51, 0.00258404/step Wall: 810.51, 0.00258404/step, 0.138533 hours remaining, 204.203125 MB of memory in use. ENERGY: 307000 656.0589 1814.7575 1884.2128 104.1818 -213019.9157 17919.3889 122.9486 0.0000 34685.4192 -155832.9479 300.2743 -190518.3671 -155750.2232 298.7088 -158.5453 -125.9207 561287.1416 0.6248 0.5353 PRESSURE: 308000 -215.539 29.8577 -200.72 -68.7549 -57.0658 48.6874 -146.12 156.05 151.021 GPRESSURE: 308000 -127.5 -3.66421 -146.849 33.6318 -60.359 21.7359 -164.501 191.474 158.931 PRESSAVG: 308000 -0.744757 -33.7583 -26.3434 -26.6348 41.6847 19.6335 -7.62563 3.85324 -24.4218 GPRESSAVG: 308000 -0.44091 -33.6067 -26.3926 -27.3547 41.573 19.0754 -7.64401 4.35705 -24.4018 TIMING: 308000 CPU: 813.11, 0.00259958/step Wall: 813.11, 0.00259958/step, 0.138644 hours remaining, 204.203125 MB of memory in use. ENERGY: 308000 632.9413 1897.5201 1858.5100 110.5852 -213116.3606 18116.3529 126.0282 0.0000 34604.9356 -155769.4873 299.5776 -190374.4229 -155674.6835 298.0519 -40.5282 -9.6427 561654.6279 5.5060 5.5768 LDB: ============= START OF LOAD BALANCING ============== 834.698 LDB: ============== END OF LOAD BALANCING =============== 834.698 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 834.7 LDB: ============= START OF LOAD BALANCING ============== 834.958 LDB: Largest compute 5788 load 0.018077 is 15.0% of average load 0.120676 LDB: Average compute 0.001364 is 1.1% of average load 0.120676 LDB: TIME 834.962 LOAD: AVG 0.120676 MAX 0.168466 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.488 MB LDB: TIME 834.962 LOAD: AVG 0.120676 MAX 0.168466 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: TIME 834.962 LOAD: AVG 0.120676 MAX 0.168466 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.488 MB LDB: ============== END OF LOAD BALANCING =============== 834.964 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 834.968 PRESSURE: 309000 279.208 -119.43 -140.858 42.5297 -148.033 -63.8184 -188.935 -90.7304 197.183 GPRESSURE: 309000 312.586 -110.512 -123.802 19.4305 -154.103 -54.3608 -197.86 -65.2682 272.163 PRESSAVG: 309000 -2.55058 12.1313 -34.5 25.244 11.9967 7.02331 -48.4855 13.6008 -2.96803 GPRESSAVG: 309000 -2.73154 12.2085 -34.5654 25.8918 11.9376 7.55348 -48.3447 13.627 -2.74559 TIMING: 309000 CPU: 815.716, 0.00260588/step Wall: 815.716, 0.00260588/step, 0.138257 hours remaining, 204.191406 MB of memory in use. ENERGY: 309000 629.3088 1853.7763 1865.7375 117.2500 -213021.4000 18261.7944 118.6283 0.0000 34343.0469 -155831.8578 297.3104 -190174.9048 -155741.4174 298.4930 109.4525 143.5488 561387.8489 2.1594 2.1535 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: 310000 -128.816 -136.988 28.1207 29.1458 87.9654 -50.9742 6.46147 -84.0422 -47.6464 GPRESSURE: 310000 -67.7658 -102.495 111.582 -49.8109 141.233 -15.9714 -103.895 67.6173 -74.9084 PRESSAVG: 310000 -10.5126 13.6958 3.66744 25.3833 25.9539 -10.5452 -25.2995 -14.532 -12.8044 GPRESSAVG: 310000 -10.2764 13.8108 4.21532 24.8859 26.017 -10.9694 -25.8121 -14.5722 -12.8173 TIMING: 310000 CPU: 818.417, 0.00270174/step Wall: 818.417, 0.00270174/step, 0.142592 hours remaining, 204.191406 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 310000 646.3059 1890.1735 1880.2467 112.0159 -212904.4118 18073.9518 119.6703 0.0000 34442.1052 -155739.9424 298.1680 -190182.0476 -155640.1003 298.7771 -29.4989 -0.4803 562105.5175 0.8790 0.9744 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 310000 PRESSURE: 311000 -164.114 -245.579 -128.405 -124.735 -82.8056 52.4251 -208.903 24.8999 279.196 GPRESSURE: 311000 -101.996 -243.648 -143.081 -59.0719 -15.5989 28.039 -137.586 90.9116 250.404 PRESSAVG: 311000 -3.79857 -10.5353 -31.3447 -55.4202 -16.4656 26.5049 -20.2635 27.59 20.0009 GPRESSAVG: 311000 -3.68923 -10.4881 -31.9807 -55.3751 -16.5624 26.8669 -19.2634 27.6117 20.0031 TIMING: 311000 CPU: 821.01, 0.00259258/step Wall: 821.01, 0.00259258/step, 0.13611 hours remaining, 204.394531 MB of memory in use. ENERGY: 311000 631.8200 1891.6691 1880.2764 115.1975 -213067.9006 18258.6778 116.5941 0.0000 34718.8463 -155454.8195 300.5637 -190173.6657 -155360.5303 299.4591 10.7586 44.2696 563092.2276 -0.0878 -0.0829 PRESSURE: 312000 -249.546 36.7911 -52.3178 36.1756 -79.5784 49.5738 31.0525 109.353 175.992 GPRESSURE: 312000 -181.959 94.0023 -90.9422 30.1091 -63.3303 -10.3583 42.5946 62.4048 187.589 PRESSAVG: 312000 -32.7803 -10.51 22.7363 -4.34217 24.8962 11.403 28.0835 -10.1057 14.4298 GPRESSAVG: 312000 -33.0068 -10.7077 22.9751 -4.31093 24.8941 11.3726 28.0459 -10.1999 14.5512 TIMING: 312000 CPU: 823.609, 0.00259889/step Wall: 823.609, 0.00259889/step, 0.13572 hours remaining, 204.394531 MB of memory in use. ENERGY: 312000 633.3381 1846.1546 1852.9303 106.6125 -212822.7877 18167.3094 113.8457 0.0000 34577.9202 -155524.6769 299.3437 -190102.5971 -155425.9188 299.3665 -51.0441 -19.2333 561977.1553 2.1819 2.1462 LDB: ============= START OF LOAD BALANCING ============== 845.195 LDB: ============== END OF LOAD BALANCING =============== 845.195 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 845.197 LDB: ============= START OF LOAD BALANCING ============== 845.457 LDB: Largest compute 5788 load 0.018325 is 15.2% of average load 0.120596 LDB: Average compute 0.001362 is 1.1% of average load 0.120596 LDB: TIME 845.461 LOAD: AVG 0.120596 MAX 0.170989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.965 MB LDB: TIME 845.461 LOAD: AVG 0.120596 MAX 0.170989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.098 MB LDB: TIME 845.461 LOAD: AVG 0.120596 MAX 0.170989 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.098 MB LDB: ============== END OF LOAD BALANCING =============== 845.463 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 845.467 PRESSURE: 313000 35.6907 -77.2562 11.4959 -137.217 201.692 65.2695 -80.3671 75.2411 285.403 GPRESSURE: 313000 29.0256 -72.3072 -46.7424 -133.389 267.246 54.737 13.9814 103.822 311.957 PRESSAVG: 313000 -1.5414 -12.1072 18.085 -1.15378 -44.7382 9.13403 3.2329 8.95167 35.4823 GPRESSAVG: 313000 -1.4759 -12.3813 17.9032 -0.65491 -44.4829 9.06231 3.17354 8.63055 35.0671 TIMING: 313000 CPU: 826.221, 0.00261256/step Wall: 826.221, 0.00261256/step, 0.135708 hours remaining, 204.394531 MB of memory in use. ENERGY: 313000 589.4844 1893.3710 1861.9038 103.7491 -212915.6606 18390.1028 114.1516 0.0000 34570.1870 -155392.7109 299.2768 -189962.8980 -155294.7822 299.3206 174.2617 202.7428 562641.8808 -3.5991 -3.6306 PRESSURE: 314000 -55.4976 182.269 51.3769 286.332 -3.22721 173.075 106.474 270.038 112.142 GPRESSURE: 314000 13.124 142.531 51.7832 215.453 2.45306 189.703 162.671 237.282 157.405 PRESSAVG: 314000 5.58671 8.8453 47.2186 -2.49234 1.08941 -25.3432 26.0851 -29.3171 18.378 GPRESSAVG: 314000 5.22845 8.84363 47.4748 -2.70586 0.78018 -25.2414 25.7037 -29.0714 18.7837 TIMING: 314000 CPU: 828.811, 0.00258992/step Wall: 828.811, 0.00258992/step, 0.133812 hours remaining, 204.597656 MB of memory in use. ENERGY: 314000 594.4444 1824.9662 1880.5620 109.9700 -212826.3856 18218.5947 107.9301 0.0000 34473.5463 -155616.3719 298.4401 -190089.9182 -155522.9852 299.5784 17.8057 57.6608 563056.8403 8.3514 8.2641 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: 315000 304.354 -10.2765 143.404 -51.6866 345.17 -61.5391 140.635 -93.9158 -64.2155 GPRESSURE: 315000 289.492 20.9779 191.384 -84.9834 403.576 34.8771 90.3687 -178.537 2.08005 PRESSAVG: 315000 -7.16493 -60.342 -0.539983 -24.8932 18.6007 -3.80403 30.0777 -12.9689 -13.3064 GPRESSAVG: 315000 -7.11283 -60.0384 -0.426179 -24.5823 18.7636 -3.87984 30.2042 -12.9557 -13.645 TIMING: 315000 CPU: 831.58, 0.00276872/step Wall: 831.58, 0.00276872/step, 0.142282 hours remaining, 204.597656 MB of memory in use. ENERGY: 315000 635.8334 1834.6881 1872.0433 111.8098 -212875.9018 18113.3492 121.4346 0.0000 34533.9470 -155652.7965 298.9630 -190186.7434 -155557.1585 299.3772 195.1030 231.7162 559227.4552 -0.6235 -0.6648 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 315000 PRESSURE: 316000 -168.675 -32.5205 -49.0426 -5.51797 -25.0553 231.993 -253.839 170.28 -10.1794 GPRESSURE: 316000 -88.9223 -45.3114 -42.8113 -44.7111 -7.4364 194.816 -158.613 198.212 -16.582 PRESSAVG: 316000 19.5969 2.06218 -10.6644 -31.5442 3.71627 43.7233 11.3051 18.2087 -17.1982 GPRESSAVG: 316000 19.7791 2.0206 -10.591 -31.626 3.48699 43.9505 11.406 18.2297 -17.1234 TIMING: 316000 CPU: 834.172, 0.00259197/step Wall: 834.172, 0.00259197/step, 0.132478 hours remaining, 204.597656 MB of memory in use. ENERGY: 316000 639.8737 1859.1021 1880.8824 105.0439 -212816.2030 18147.3627 122.7173 0.0000 34620.5110 -155440.7099 299.7124 -190061.2209 -155345.8700 299.4927 -67.9697 -37.6469 562422.8327 2.0383 2.0475 LDB: ============= START OF LOAD BALANCING ============== 855.757 LDB: ============== END OF LOAD BALANCING =============== 855.757 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 855.759 LDB: ============= START OF LOAD BALANCING ============== 856.019 LDB: Largest compute 5788 load 0.018881 is 15.7% of average load 0.120612 LDB: Average compute 0.001361 is 1.1% of average load 0.120612 LDB: TIME 856.023 LOAD: AVG 0.120612 MAX 0.170755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.164 MB LDB: TIME 856.023 LOAD: AVG 0.120612 MAX 0.170755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.367 MB LDB: TIME 856.023 LOAD: AVG 0.120612 MAX 0.170755 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.367 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 856.025 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 856.029 PRESSURE: 317000 -429.37 -134.015 -28.1982 -238.312 -40.7821 138.049 18.7033 176.315 -190.596 GPRESSURE: 317000 -404.419 -11.2754 89.8881 -229.802 -8.41967 193.709 -17.6985 157.252 -153.392 PRESSAVG: 317000 -18.7785 -15.1508 21.0732 -29.8997 1.688 25.3663 -2.64409 18.4526 27.0945 GPRESSAVG: 317000 -19.023 -15.0669 20.4692 -30.027 1.63653 25.1169 -2.11447 18.7099 27.2433 TIMING: 317000 CPU: 836.775, 0.00260287/step Wall: 836.775, 0.00260287/step, 0.132313 hours remaining, 205.164062 MB of memory in use. ENERGY: 317000 682.7767 1843.4971 1865.1126 99.2570 -212528.2395 17895.3271 114.0587 0.0000 34642.8951 -155385.3151 299.9062 -190028.2102 -155293.4490 299.4600 -220.2495 -188.7434 563448.6094 3.3347 3.2856 PRESSURE: 318000 19.3292 18.7904 -3.26367 -54.9111 -82.1891 -10.5024 -101.059 -144.865 245.492 GPRESSURE: 318000 48.564 109.838 -14.6943 -65.2354 -70.5228 -17.1977 -153.061 -162.105 309.17 PRESSAVG: 318000 9.6925 -21.7769 -13.0693 -12.539 21.3296 -20.3179 -7.48949 -2.86089 -43.6515 GPRESSAVG: 318000 9.78324 -22.0731 -12.2491 -12.1945 21.362 -20.2187 -8.10028 -2.81766 -43.9892 TIMING: 318000 CPU: 839.363, 0.00258821/step Wall: 839.363, 0.00258821/step, 0.130849 hours remaining, 205.164062 MB of memory in use. ENERGY: 318000 618.7455 1812.6196 1904.9535 108.6843 -212846.3093 18260.8797 115.3311 0.0000 34404.3324 -155620.7633 297.8409 -190025.0957 -155515.3762 299.0618 60.8775 95.7372 561863.6011 -4.2098 -4.2813 PRESSURE: 319000 265.665 -127.247 -82.5884 -38.0098 6.79309 -13.2564 -124.342 9.22471 -153.145 GPRESSURE: 319000 260.863 -108.986 -109.862 -44.2952 73.7 -7.18483 -70.864 -66.915 -111.647 PRESSAVG: 319000 -5.43955 -2.10671 36.2783 11.5567 -6.90183 -44.5957 35.4565 -22.1302 23.6423 GPRESSAVG: 319000 -5.63261 -2.08481 35.7061 11.3941 -6.55799 -43.9382 35.6565 -22.4799 23.5882 TIMING: 319000 CPU: 841.948, 0.00258459/step Wall: 841.948, 0.00258459/step, 0.129947 hours remaining, 205.164062 MB of memory in use. ENERGY: 319000 667.2306 1856.0977 1906.8819 107.2385 -212971.9039 18196.3033 123.7124 0.0000 34635.5638 -155478.8756 299.8427 -190114.4394 -155380.6573 299.2108 39.7711 74.3055 560786.6839 3.7670 3.7992 PRESSURE: 320000 -156.987 77.5963 -19.8031 44.9801 -253.16 134.829 -120.842 225.742 -345.213 GPRESSURE: 320000 -114.372 119.002 -68.0371 76.2333 -231.833 116.004 -76.164 310.818 -306.251 PRESSAVG: 320000 -23.3643 2.21808 -4.22706 35.0812 41.1062 -15.6854 13.09 -20.2569 -6.48435 GPRESSAVG: 320000 -23.0542 2.16941 -4.00338 35.3592 40.6775 -15.8005 13.5407 -19.8814 -6.51894 TIMING: 320000 CPU: 844.54, 0.00259248/step Wall: 844.54, 0.00259248/step, 0.129624 hours remaining, 205.164062 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 320000 599.2559 1840.4806 1896.1143 106.1345 -212326.2105 17864.4220 121.5808 0.0000 34434.7903 -155463.4321 298.1046 -189898.2224 -155367.8064 299.2740 -251.7865 -217.4850 565935.9707 3.7525 3.7015 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 ============== 866.142 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 866.142 LDB: =============== DONE WITH MIGRATION ================ 866.144 LDB: ============= START OF LOAD BALANCING ============== 866.403 LDB: Largest compute 5841 load 0.018082 is 15.0% of average load 0.120614 LDB: Average compute 0.001362 is 1.1% of average load 0.120614 LDB: TIME 866.407 LOAD: AVG 0.120614 MAX 0.171524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.293 MB LDB: TIME 866.407 LOAD: AVG 0.120614 MAX 0.171524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.293 MB LDB: TIME 866.407 LOAD: AVG 0.120614 MAX 0.171524 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.293 MB LDB: ============== END OF LOAD BALANCING =============== 866.409 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 LDB: =============== DONE WITH MIGRATION ================ 866.413 Info: useSync: 0 useProxySync: 0 PRESSURE: 321000 -228.564 191.148 -98.9493 197.758 -287.658 61.9038 -90.4009 37.4345 -74.9051 GPRESSURE: 321000 -174.309 122.421 -158.625 251.4 -236.595 39.7382 -70.6546 44.1983 -83.4834 PRESSAVG: 321000 -12.3424 -16.5301 -3.08017 -22.1719 -8.48135 10.4049 4.50256 15.5656 3.36186 GPRESSAVG: 321000 -12.5919 -16.6724 -3.51073 -22.1327 -8.38591 10.58 4.31649 15.0062 3.55346 TIMING: 321000 CPU: 847.165, 0.00262513/step Wall: 847.165, 0.00262513/step, 0.130527 hours remaining, 206.875000 MB of memory in use. ENERGY: 321000 649.4316 1870.8023 1870.0136 107.8388 -213094.4843 18031.8028 117.9214 0.0000 34483.8917 -155962.7820 298.5297 -190446.6738 -155865.4925 299.0038 -197.0423 -164.7957 562294.5983 -5.8206 -5.8081 PRESSURE: 322000 -173.39 -130.122 130.961 -42.771 -7.59959 -151.295 259.116 -199.933 -32.7372 GPRESSURE: 322000 -94.0862 -172.516 136.587 -53.4935 38.7487 -138.776 221.029 -176.87 -54.3216 PRESSAVG: 322000 11.3951 -12.6102 12.7943 5.24712 -4.01496 31.2613 -7.02586 31.731 2.42785 GPRESSAVG: 322000 11.581 -12.6177 13.422 4.99344 -4.20454 31.0995 -7.23111 31.9904 2.23709 TIMING: 322000 CPU: 849.742, 0.00257693/step Wall: 849.742, 0.00257693/step, 0.127415 hours remaining, 206.875000 MB of memory in use. ENERGY: 322000 615.8166 1919.6263 1871.5338 117.2407 -213065.1524 18098.8614 123.7996 0.0000 34577.5808 -155740.6931 299.3408 -190318.2739 -155646.9937 298.1800 -71.2423 -36.5531 561961.4347 3.2693 3.2045 PRESSURE: 323000 -212.145 257.636 -121.332 12.4706 66.9154 63.6403 -64.4017 -32.2179 179.673 GPRESSURE: 323000 -170.576 288.171 -69.3641 19.2858 93.7324 -25.538 -45.9166 -5.61986 213.626 PRESSAVG: 323000 13.1769 -9.2996 3.95472 -14.6247 12.0797 -16.7533 -5.23457 -18.2135 -12.9073 GPRESSAVG: 323000 12.983 -9.31889 3.9698 -14.7052 12.3183 -16.8125 -5.39679 -18.0994 -13.0734 TIMING: 323000 CPU: 852.331, 0.00258888/step Wall: 852.331, 0.00258888/step, 0.127287 hours remaining, 206.875000 MB of memory in use. ENERGY: 323000 609.7310 1830.2131 1881.4739 112.3970 -213416.5354 18317.7842 122.9593 0.0000 34478.7417 -156063.2351 298.4851 -190541.9768 -155966.0045 298.4872 11.4811 45.5943 560705.1264 4.1164 4.0760 PRESSURE: 324000 -357.645 -121.661 3.36965 -105.698 -230.155 68.2051 199.621 91.3912 -44.1275 GPRESSURE: 324000 -237.323 -99.9734 -21.6101 -45.291 -237.468 91.6091 264.052 110.22 -36.1009 PRESSAVG: 324000 54.5583 -21.3558 -44.4504 -47.5825 -8.29204 -15.8061 -15.1789 -29.8386 -39.7749 GPRESSAVG: 324000 54.5698 -21.3082 -45.0881 -47.3374 -8.23151 -15.7398 -14.3659 -29.2524 -39.8213 TIMING: 324000 CPU: 854.924, 0.00259302/step Wall: 854.924, 0.00259302/step, 0.12677 hours remaining, 206.875000 MB of memory in use. ENERGY: 324000 634.3792 1800.1281 1858.7323 92.2043 -213033.2508 18067.0916 118.0726 0.0000 34455.4393 -156007.2034 298.2834 -190462.6427 -155906.4892 297.9807 -210.6422 -170.2973 562433.2430 2.1638 2.1723 LDB: ============= START OF LOAD BALANCING ============== 876.512 LDB: ============== END OF LOAD BALANCING =============== 876.513 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 876.514 LDB: ============= START OF LOAD BALANCING ============== 876.774 LDB: Largest compute 5788 load 0.018492 is 15.3% of average load 0.120716 LDB: Average compute 0.001360 is 1.1% of average load 0.120716 LDB: TIME 876.778 LOAD: AVG 0.120716 MAX 0.169908 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.152 MB LDB: TIME 876.778 LOAD: AVG 0.120716 MAX 0.169908 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.152 MB LDB: TIME 876.778 LOAD: AVG 0.120716 MAX 0.169908 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.152 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 876.78 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 876.784 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: 325000 149.272 -103.014 119.52 -24.7788 190.641 148.937 64.024 156.427 60.8774 GPRESSURE: 325000 180.118 -63.4549 23.2106 -60.3953 229.675 133.852 100.087 126.337 89.7551 PRESSAVG: 325000 6.10502 11.9586 -10.752 -10.8304 11.3011 6.50532 -10.4536 11.6834 -4.21261 GPRESSAVG: 325000 6.08147 11.9089 -10.3058 -10.8061 11.4204 6.45962 -10.8317 11.1429 -4.20704 TIMING: 325000 CPU: 857.767, 0.00284311/step Wall: 857.767, 0.00284311/step, 0.138207 hours remaining, 204.730469 MB of memory in use. ENERGY: 325000 606.5007 1856.9873 1880.9255 112.8973 -213124.4607 18393.9516 107.7696 0.0000 34427.3354 -155738.0933 298.0401 -190165.4287 -155642.5139 298.3804 133.5969 166.5159 563692.8993 4.3978 4.4316 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 325000 PRESSURE: 326000 -177.637 -18.5236 -20.2807 -117.142 77.9772 -51.9414 144.77 -115.96 -103.305 GPRESSURE: 326000 -150.919 23.3209 30.4219 -95.6875 111.421 -37.4861 124.772 -122.159 -58.5912 PRESSAVG: 326000 -5.3058 -2.112 -1.7503 -25.5327 -0.731208 10.4485 -19.2975 3.44961 5.42401 GPRESSAVG: 326000 -5.44923 -1.73152 -2.09345 -25.517 -0.40137 10.6379 -18.9159 3.5268 5.21384 TIMING: 326000 CPU: 860.357, 0.00259022/step Wall: 860.357, 0.00259022/step, 0.125194 hours remaining, 204.730469 MB of memory in use. ENERGY: 326000 613.9443 1860.5941 1870.4253 111.6378 -212902.1966 18148.9736 123.0459 0.0000 34330.6368 -155842.9388 297.2030 -190173.5756 -155750.4189 298.9487 -67.6550 -32.6963 562915.9429 -0.2043 -0.2123 PRESSURE: 327000 57.5258 21.9992 -0.763802 -7.28449 -165.802 -82.8952 29.2308 -150.406 -217.826 GPRESSURE: 327000 120.6 2.12007 -66.5795 11.7218 -138.253 -76.7686 30.0644 -125.48 -204.776 PRESSAVG: 327000 -38.4722 35.8312 45.4064 29.3709 -15.1229 4.54937 27.4802 -14.9131 37.3747 GPRESSAVG: 327000 -38.4298 36.1771 45.6165 29.2084 -15.3833 4.94005 26.7681 -14.5803 37.6933 TIMING: 327000 CPU: 862.953, 0.00259564/step Wall: 862.953, 0.00259564/step, 0.124735 hours remaining, 204.730469 MB of memory in use. ENERGY: 327000 623.3181 1853.7463 1869.0057 105.1504 -213085.3398 18084.1047 123.5447 0.0000 34574.7275 -155851.7423 299.3161 -190426.4698 -155761.4530 299.2190 -108.7006 -74.1432 561196.6762 -5.4068 -5.3732 PRESSURE: 328000 -167.008 -14.9935 108.108 119.448 -174.279 -22.9946 129.091 -90.2459 -106.831 GPRESSURE: 328000 -82.5346 44.4087 166.634 27.6273 -116.378 1.80886 64.5064 -139.428 -151.439 PRESSAVG: 328000 45.9612 -26.7086 6.1242 -27.6133 2.43885 6.32009 44.6119 26.4671 -35.8729 GPRESSAVG: 328000 45.8926 -27.3152 6.64052 -27.32 2.48196 6.02 44.5869 26.2646 -35.784 TIMING: 328000 CPU: 865.542, 0.00258934/step Wall: 865.542, 0.00258934/step, 0.123713 hours remaining, 204.730469 MB of memory in use. ENERGY: 328000 625.5467 1883.8664 1901.8777 111.7973 -212914.4972 18082.5250 123.4606 0.0000 34597.5196 -155587.9040 299.5134 -190185.4235 -155500.8287 298.5500 -149.3726 -116.7839 562727.3904 4.1757 4.1969 LDB: ============= START OF LOAD BALANCING ============== 887.128 LDB: ============== END OF LOAD BALANCING =============== 887.128 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 887.129 LDB: ============= START OF LOAD BALANCING ============== 887.388 LDB: Largest compute 5788 load 0.018259 is 15.1% of average load 0.120695 LDB: Average compute 0.001361 is 1.1% of average load 0.120695 LDB: TIME 887.392 LOAD: AVG 0.120695 MAX 0.170237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.879 MB LDB: TIME 887.392 LOAD: AVG 0.120695 MAX 0.170237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.879 MB LDB: TIME 887.392 LOAD: AVG 0.120695 MAX 0.170237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.879 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 887.394 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 887.398 PRESSURE: 329000 -75.2549 25.181 -61.2955 49.1804 -36.698 83.7347 17.1946 88.4114 32.7782 GPRESSURE: 329000 -10.7179 88.6236 -24.4709 65.4449 -24.0275 107.692 72.3224 63.4284 53.3701 PRESSAVG: 329000 10.6222 11.579 6.34176 3.89901 -46.1611 33.8807 6.51867 51.0358 44.3896 GPRESSAVG: 329000 10.8236 11.6298 6.24846 3.56372 -46.243 33.8502 6.30669 50.9469 44.2741 TIMING: 329000 CPU: 868.147, 0.00260456/step Wall: 868.147, 0.00260456/step, 0.123717 hours remaining, 204.582031 MB of memory in use. ENERGY: 329000 664.8301 1861.0238 1889.7731 92.4689 -213533.2380 18396.4380 122.1466 0.0000 34677.9288 -155828.6286 300.2095 -190506.5574 -155730.8162 298.9840 -26.3916 6.2083 562011.1823 2.9502 2.9515 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 330000 WRITING COORDINATES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART COORDINATES PRESSURE: 330000 87.5914 -70.4298 212.718 29.9703 71.067 -27.8778 187.479 -93.8058 -266.793 GPRESSURE: 330000 104.62 -92.0588 219.653 -18.6682 52.808 -3.87539 50.0005 -75.0811 -150.411 PRESSAVG: 330000 20.7741 8.19102 1.58149 -2.49677 1.71858 8.79636 23.8961 12.9743 -23.5843 GPRESSAVG: 330000 20.5969 8.28422 1.57391 -2.31329 1.80593 8.93305 23.9215 12.9254 -23.2982 TIMING: 330000 CPU: 870.858, 0.00271131/step Wall: 870.858, 0.00271131/step, 0.128034 hours remaining, 204.707031 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 330000 635.9335 1824.3870 1894.3075 113.5805 -213064.9121 18442.5283 123.8021 0.0000 34596.5475 -155433.8255 299.5050 -190030.3730 -155338.9559 298.9323 -36.0449 2.3390 562954.0469 -0.3639 -0.2985 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 330000 WRITING VELOCITIES TO RESTART FILE AT STEP 330000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 331000 -344.891 -76.9142 70.7622 -36.4441 73.7004 116.263 -21.4037 77.0511 -147.632 GPRESSURE: 331000 -285.51 -84.881 75.5661 -14.2881 110.256 55.6478 -25.4258 31.7104 -138.685 PRESSAVG: 331000 12.2327 12.5092 0.997748 -0.925487 -15.8182 12.6141 -0.886 10.9389 18.0437 GPRESSAVG: 331000 11.9199 12.3949 0.698992 -1.04183 -15.3136 12.543 -0.506432 11.2796 17.8247 TIMING: 331000 CPU: 873.466, 0.00260752/step Wall: 873.466, 0.00260752/step, 0.122409 hours remaining, 204.707031 MB of memory in use. ENERGY: 331000 612.0425 1802.9165 1873.1943 107.2000 -212530.9316 18083.2666 97.7406 0.0000 34445.5945 -155508.9766 298.1982 -189954.5712 -155415.1101 299.4504 -139.6077 -104.6463 563679.6743 4.8194 4.8103 PRESSURE: 332000 247.614 3.3226 -28.946 -48.7978 -41.5459 -38.7647 -64.8688 -43.5789 106.722 GPRESSURE: 332000 257.623 -50.5568 8.14668 -101.503 26.7898 -13.337 -123.291 -56.4684 118.079 PRESSAVG: 332000 -36.9395 23.323 9.49781 -20.924 -1.19343 21.2864 -22.9455 21.5265 37.6203 GPRESSAVG: 332000 -36.7299 23.3746 9.46451 -21.1686 -1.2911 21.5543 -23.3033 21.0214 37.5658 TIMING: 332000 CPU: 876.06, 0.00259454/step Wall: 876.06, 0.00259454/step, 0.121079 hours remaining, 204.707031 MB of memory in use. ENERGY: 332000 650.0600 1840.0125 1851.8730 106.7321 -213039.1795 18360.2703 118.1914 0.0000 34607.2869 -155504.7533 299.5979 -190112.0402 -155404.8275 299.3486 104.2634 134.1640 561537.0723 -0.1709 -0.1517 LDB: ============= START OF LOAD BALANCING ============== 897.647 LDB: ============== END OF LOAD BALANCING =============== 897.648 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 897.649 LDB: ============= START OF LOAD BALANCING ============== 897.909 LDB: Largest compute 5788 load 0.018968 is 15.7% of average load 0.120621 LDB: Average compute 0.001361 is 1.1% of average load 0.120621 LDB: TIME 897.913 LOAD: AVG 0.120621 MAX 0.170487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.891 MB LDB: TIME 897.913 LOAD: AVG 0.120621 MAX 0.170487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.043 MB LDB: TIME 897.914 LOAD: AVG 0.120621 MAX 0.170487 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.043 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 897.915 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 897.92 PRESSURE: 333000 -317.077 209.54 -15.9848 44.638 -179.174 30.6749 109.821 0.573023 -16.9731 GPRESSURE: 333000 -305.373 228.094 44.9439 -11.159 -109.352 58.48 83.349 -29.3157 5.12603 PRESSAVG: 333000 1.32464 -11.2847 3.63083 -41.8726 -22.1081 -44.0876 28.1946 -42.4091 13.8915 GPRESSAVG: 333000 1.24879 -10.8721 3.9915 -41.9024 -22.251 -44.4439 28.5419 -42.2929 13.9724 TIMING: 333000 CPU: 878.668, 0.00260784/step Wall: 878.668, 0.00260784/step, 0.120975 hours remaining, 204.351562 MB of memory in use. ENERGY: 333000 659.9644 1849.3889 1877.5480 97.4925 -212968.9322 18012.8705 122.1749 0.0000 34739.5658 -155609.9272 300.7431 -190349.4931 -155516.4604 299.1064 -171.0748 -136.5331 560535.9061 -2.2973 -2.3433 PRESSURE: 334000 -71.4032 -61.2237 -107.147 -38.1041 359.541 8.43978 -303.063 43.7162 210.271 GPRESSURE: 334000 -12.7839 4.21294 -41.0027 -12.5703 413.082 45.3817 -229.061 -4.55611 182.683 PRESSAVG: 334000 -23.7591 -39.0473 18.2609 -48.9284 29.7199 -8.91581 12.1026 -1.06316 6.72312 GPRESSAVG: 334000 -23.8591 -39.5383 17.9672 -48.2305 29.7111 -8.6287 12.4246 -1.20762 6.62397 TIMING: 334000 CPU: 881.268, 0.00260026/step Wall: 881.268, 0.00260026/step, 0.119901 hours remaining, 204.351562 MB of memory in use. ENERGY: 334000 633.0278 1849.5564 1868.9418 106.7286 -213320.8224 18258.3144 122.4149 0.0000 34581.4033 -155900.4353 299.3739 -190481.8385 -155807.0185 298.4980 166.1363 194.3268 561564.7477 4.2280 4.1587 PRESSURE: 335000 5.26714 -142.524 84.3987 -183.042 -61.1895 150.227 69.1624 110.378 -187.979 GPRESSURE: 335000 12.6197 -169.155 148.23 -205.542 -24.9433 94.9785 0.70439 135.285 -141.669 PRESSAVG: 335000 11.1178 -13.0909 -10.6454 -4.32341 48.5213 18.7417 -19.0498 5.4724 -54.1829 GPRESSAVG: 335000 11.1067 -13.1448 -11.0426 -4.34675 48.7127 18.7539 -18.9756 5.57916 -54.3651 TIMING: 335000 CPU: 883.863, 0.00259467/step Wall: 883.863, 0.00259467/step, 0.118922 hours remaining, 204.351562 MB of memory in use. ENERGY: 335000 623.8438 1859.3191 1870.7559 105.2636 -213319.7104 18261.7253 119.6841 0.0000 34418.2431 -156060.8753 297.9614 -190479.1185 -155968.2802 298.4664 -81.3005 -51.3308 562562.9394 1.8187 1.8181 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 -65.1642 7.47572 -94.8879 42.5454 -307.011 56.3156 -23.31 15.3233 -144.922 GPRESSURE: 336000 1.52329 68.1178 -134.635 -7.58393 -297.493 10.4788 -19.2941 23.605 -123.412 PRESSAVG: 336000 16.5924 9.6681 -1.13441 25.4045 -6.79151 -36.8954 1.78584 -27.9031 2.24222 GPRESSAVG: 336000 16.3379 10.0968 -0.856135 25.3479 -6.78077 -36.656 1.4648 -27.9088 2.39321 TIMING: 336000 CPU: 886.472, 0.00260862/step Wall: 886.472, 0.00260862/step, 0.118837 hours remaining, 204.351562 MB of memory in use. ENERGY: 336000 583.0298 1813.4107 1889.7172 108.1258 -213067.3987 18146.3991 113.8383 0.0000 34526.0466 -155886.8313 298.8946 -190412.8778 -155788.1981 297.9738 -172.3659 -139.7940 562245.6957 4.0144 3.9835 LDB: ============= START OF LOAD BALANCING ============== 908.063 LDB: ============== END OF LOAD BALANCING =============== 908.063 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 908.065 LDB: ============= START OF LOAD BALANCING ============== 908.324 LDB: Largest compute 5788 load 0.018801 is 15.6% of average load 0.120650 LDB: Average compute 0.001359 is 1.1% of average load 0.120650 LDB: TIME 908.328 LOAD: AVG 0.12065 MAX 0.169665 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.121 MB LDB: TIME 908.328 LOAD: AVG 0.12065 MAX 0.169665 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.129 MB LDB: TIME 908.328 LOAD: AVG 0.12065 MAX 0.169665 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.129 MB LDB: ============== END OF LOAD BALANCING =============== 908.33 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 908.334 PRESSURE: 337000 -0.437259 -21.2581 80.0659 19.1918 137.708 136.172 -31.8809 124.035 69.9751 GPRESSURE: 337000 57.9102 13.7172 130.83 -10.508 173.994 91.0985 -86.3613 45.3741 71.2701 PRESSAVG: 337000 -15.0528 -9.20934 5.08773 -11.247 -14.2316 11.7715 19.757 41.808 31.7459 GPRESSAVG: 337000 -14.7951 -9.61969 4.87125 -11.3667 -14.0358 11.4719 19.4368 41.9839 31.4052 TIMING: 337000 CPU: 889.078, 0.00260611/step Wall: 889.078, 0.00260611/step, 0.117999 hours remaining, 205.617188 MB of memory in use. ENERGY: 337000 603.2467 1844.4200 1886.7890 112.6157 -213329.0306 18391.5210 115.5669 0.0000 34399.1775 -155975.6938 297.7963 -190374.8713 -155884.7147 298.3651 69.0821 101.0582 562299.4782 0.8205 0.8581 PRESSURE: 338000 116.895 -154.693 31.2086 -53.4689 186.31 -138.335 33.8871 -134.515 -55.9945 GPRESSURE: 338000 141.711 -155.982 53.059 -61.5178 239.97 -86.0441 9.52833 -208.929 -49.2171 PRESSAVG: 338000 46.4811 -24.0192 -10.5979 -31.3377 0.218176 -5.55199 31.4313 -1.85894 -25.2663 GPRESSAVG: 338000 46.5165 -23.8274 -10.4394 -31.3431 0.10161 -5.16693 31.402 -2.13908 -25.0879 TIMING: 338000 CPU: 891.666, 0.00258829/step Wall: 891.666, 0.00258829/step, 0.116473 hours remaining, 206.023438 MB of memory in use. ENERGY: 338000 605.7021 1876.1239 1860.6448 115.3328 -213180.3283 18217.4600 109.5096 0.0000 34230.0689 -156165.4861 296.3323 -190395.5550 -156072.1151 297.5410 82.4032 110.8212 559017.9527 7.1443 7.1767 PRESSURE: 339000 -55.1927 -105.939 2.53114 -42.572 -120.014 32.9686 52.7311 18.4396 -412.206 GPRESSURE: 339000 -21.917 -61.4009 -33.1874 -77.009 -42.7975 64.4705 10.3498 -17.5088 -409.396 PRESSAVG: 339000 -12.9301 -17.4687 33.0743 16.0324 -1.47379 8.65363 31.735 0.807296 10.9694 GPRESSAVG: 339000 -13.0615 -17.4408 33.1218 15.7207 -1.25503 8.70559 31.8409 1.01933 10.8864 TIMING: 339000 CPU: 894.256, 0.00259037/step Wall: 894.256, 0.00259037/step, 0.115847 hours remaining, 206.023438 MB of memory in use. ENERGY: 339000 621.1356 1881.2994 1866.7318 109.0522 -212806.6918 17946.7099 118.2753 0.0000 34381.7269 -155881.7607 297.6453 -190263.4875 -155779.5584 298.0305 -195.8043 -158.0368 562525.3452 -1.1448 -1.1434 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 19.4683 -78.4867 -80.1588 30.9939 -121.659 21.839 0.0796613 -19.8511 174.33 GPRESSURE: 340000 92.6003 24.9518 -30.4441 -24.3504 -91.2297 132.543 44.8212 -56.5096 171.21 PRESSAVG: 340000 24.2567 2.99746 20.8976 16.777 -21.728 8.5689 -0.71873 -3.01943 -7.19604 GPRESSAVG: 340000 24.2407 3.36481 20.8304 16.8898 -21.5912 8.657 -0.528841 -2.83491 -7.26348 TIMING: 340000 CPU: 897.343, 0.00308616/step Wall: 897.343, 0.00308616/step, 0.137163 hours remaining, 206.218750 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 340000 623.4266 1854.4629 1883.1578 102.0366 -213040.9212 18218.1232 120.9091 0.0000 34519.3814 -155719.4235 298.8369 -190238.8049 -155624.2659 299.1629 24.0464 57.5268 562479.0304 -1.5558 -1.5380 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 340000 LDB: ============= START OF LOAD BALANCING ============== 918.935 LDB: ============== END OF LOAD BALANCING =============== 918.935 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 918.937 LDB: ============= START OF LOAD BALANCING ============== 919.197 LDB: Largest compute 5788 load 0.018370 is 15.2% of average load 0.120721 LDB: Average compute 0.001362 is 1.1% of average load 0.120721 LDB: TIME 919.2 LOAD: AVG 0.120721 MAX 0.170969 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.594 MB LDB: TIME 919.201 LOAD: AVG 0.120721 MAX 0.170969 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.613 MB LDB: TIME 919.201 LOAD: AVG 0.120721 MAX 0.170969 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.613 MB LDB: ============== END OF LOAD BALANCING =============== 919.203 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 919.207 PRESSURE: 341000 -369.3 -49.3131 -1.32059 -153.296 -205.522 74.3361 47.2477 47.2842 -186.193 GPRESSURE: 341000 -266.434 -4.53372 -22.7823 -143.344 -233.654 -35.26 -45.0028 112.484 -165.842 PRESSAVG: 341000 28.7855 -9.34347 -11.4401 -10.2207 15.2505 -4.09828 -11.9383 -7.47598 -26.4437 GPRESSAVG: 341000 28.8133 -9.56986 -11.2311 -9.9013 15.1436 -4.48802 -12.1172 -6.99292 -26.1442 TIMING: 341000 CPU: 899.956, 0.00261314/step Wall: 899.956, 0.00261314/step, 0.115414 hours remaining, 204.292969 MB of memory in use. ENERGY: 341000 634.9206 1824.9550 1893.1258 106.5215 -213003.8591 17958.5150 110.7815 0.0000 34621.2114 -155853.8282 299.7185 -190475.0397 -155752.0791 299.3127 -253.6717 -221.9764 561262.0321 5.8641 5.9376 PRESSURE: 342000 326.736 -13.1406 184.704 -28.9568 -260.546 98.6224 184.6 145.156 -98.041 GPRESSURE: 342000 385.597 24.8809 109.047 8.27396 -276.683 -31.7719 115.374 278.124 -46.0014 PRESSAVG: 342000 -16.9813 35.0212 34.725 -4.53494 25.5939 31.2556 49.1386 17.3864 -5.61605 GPRESSAVG: 342000 -17.3123 34.5369 34.4658 -4.46303 25.6219 31.0931 49.1115 17.0048 -5.53645 TIMING: 342000 CPU: 902.556, 0.00260048/step Wall: 902.556, 0.00260048/step, 0.114132 hours remaining, 204.292969 MB of memory in use. ENERGY: 342000 606.1119 1892.5298 1866.4569 93.4975 -213358.4296 18183.1384 116.9462 0.0000 34520.9055 -156078.8435 298.8501 -190599.7489 -155982.7736 298.1893 -10.6171 20.9708 560090.9467 0.9988 0.9244 PRESSURE: 343000 -325.182 -31.6417 195.03 41.0987 -180.369 230.099 149.722 142.319 -436.704 GPRESSURE: 343000 -264.775 -64.8743 245.474 95.7055 -153.843 215.348 185.491 176.394 -419.462 PRESSAVG: 343000 14.1741 3.7237 -31.01 24.5912 16.8044 19.1978 -11.1896 13.3308 -42.2649 GPRESSAVG: 343000 14.0036 4.07741 -31.3105 24.4685 17.0411 19.3105 -11.201 13.3228 -42.5218 TIMING: 343000 CPU: 905.16, 0.0026038/step Wall: 905.16, 0.0026038/step, 0.113555 hours remaining, 204.292969 MB of memory in use. ENERGY: 343000 625.7461 1851.1848 1874.6976 122.2682 -212658.7510 17846.6537 126.2527 0.0000 34373.4512 -155838.4966 297.5736 -190211.9478 -155746.8212 298.4292 -314.0846 -279.3601 563925.2824 -3.7621 -3.8257 PRESSURE: 344000 -301.601 178.186 -59.5272 176.601 -90.9418 28.8616 -107.82 -57.2417 140.923 GPRESSURE: 344000 -292.706 166.231 -8.98613 141.103 -52.2741 153.483 -136.762 -97.8095 206.105 PRESSAVG: 344000 21.8788 30.705 25.5916 2.4195 10.9953 35.9782 67.2654 25.9996 -32.2935 GPRESSAVG: 344000 22.1175 30.3982 25.4316 2.56728 10.724 36.1403 67.4561 26.0481 -32.073 TIMING: 344000 CPU: 907.751, 0.00259129/step Wall: 907.751, 0.00259129/step, 0.112289 hours remaining, 204.292969 MB of memory in use. ENERGY: 344000 630.1596 1857.6324 1872.6209 103.4153 -212994.2870 18132.1383 109.3708 0.0000 34371.0687 -155917.8811 297.5530 -190288.9498 -155821.4327 298.7590 -83.8732 -46.2919 561287.4694 0.1935 0.2561 LDB: ============= START OF LOAD BALANCING ============== 929.336 LDB: ============== END OF LOAD BALANCING =============== 929.336 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 929.338 LDB: ============= START OF LOAD BALANCING ============== 929.598 LDB: Largest compute 5788 load 0.018509 is 15.3% of average load 0.120700 LDB: Average compute 0.001361 is 1.1% of average load 0.120700 LDB: TIME 929.601 LOAD: AVG 0.1207 MAX 0.171059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.32 MB LDB: TIME 929.602 LOAD: AVG 0.1207 MAX 0.171059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: TIME 929.602 LOAD: AVG 0.1207 MAX 0.171059 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.32 MB LDB: ============== END OF LOAD BALANCING =============== 929.604 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 929.608 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 345000 WRITING COORDINATES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART COORDINATES PRESSURE: 345000 -130.859 -215.123 80.1335 -144.521 -60.9691 29.2038 23.3722 33.5503 135.157 GPRESSURE: 345000 -37.4792 -50.0998 -57.8248 -225.753 -56.5776 -0.929916 38.5778 67.9598 129.704 PRESSAVG: 345000 -25.9988 -10.6229 -6.51017 -5.91039 10.8926 7.45696 -11.2847 -15.9559 14.5771 GPRESSAVG: 345000 -25.7042 -10.0125 -6.55115 -5.79352 10.6347 7.56161 -11.4922 -15.4984 14.4175 TIMING: 345000 CPU: 910.469, 0.00271753/step Wall: 910.469, 0.00271753/step, 0.117005 hours remaining, 205.015625 MB of memory in use. ENERGY: 345000 624.8086 1824.8796 1883.0965 102.9789 -213311.5342 18240.3214 112.7963 0.0000 34725.2247 -155797.4283 300.6189 -190522.6530 -155693.7235 298.3369 -18.8905 11.8825 563687.6782 -0.1763 -0.2173 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 345000 WRITING VELOCITIES TO RESTART FILE AT STEP 345000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 346000 -329.081 5.54794 -78.4183 -1.5101 -21.0257 135.883 -36.5718 130.934 -114.307 GPRESSURE: 346000 -298.104 4.14221 -111.472 19.9032 21.1318 115.824 -115.913 196.534 -89.8855 PRESSAVG: 346000 -19.665 19.4045 -0.427551 -5.52555 5.2776 -5.29673 12.7583 -1.38763 25.1597 GPRESSAVG: 346000 -19.7973 19.5163 -0.201063 -5.79539 5.2598 -5.60834 13.2725 -1.32398 25.173 TIMING: 346000 CPU: 913.07, 0.00260067/step Wall: 913.07, 0.00260067/step, 0.111251 hours remaining, 205.070312 MB of memory in use. ENERGY: 346000 628.7033 1892.4790 1866.1264 110.3038 -213094.1863 18061.6975 121.6829 0.0000 34484.2237 -155928.9697 298.5326 -190413.1934 -155832.4119 298.4053 -154.8044 -122.2859 563532.2955 3.5908 3.5452 PRESSURE: 347000 -217.514 61.5757 219.041 99.638 24.195 -159.176 180.434 -136.23 -21.906 GPRESSURE: 347000 -190.409 55.4402 210.63 75.905 109.622 -130.923 174.789 -55.5486 -51.1839 PRESSAVG: 347000 -34.1556 19.0156 -21.3597 50.1524 15.7251 -8.43214 20.0483 -6.98798 23.682 GPRESSAVG: 347000 -34.5173 18.4242 -21.2028 50.5736 16.052 -8.58433 19.7909 -7.04755 23.5848 TIMING: 347000 CPU: 915.663, 0.00259302/step Wall: 915.663, 0.00259302/step, 0.110203 hours remaining, 205.070312 MB of memory in use. ENERGY: 347000 631.0012 1903.5498 1861.8666 109.0030 -213163.8671 18106.1824 115.5110 0.0000 34401.0757 -156035.6775 297.8128 -190436.7532 -155943.6269 297.7165 -71.7417 -43.9903 561079.7543 1.7505 1.7065 PRESSURE: 348000 62.6507 -35.7128 -304.978 -15.6494 216.862 83.1773 -416.351 19.4995 -0.390511 GPRESSURE: 348000 115.212 -87.4805 -327.831 54.6003 244.694 144.238 -372.847 21.8862 17.0549 PRESSAVG: 348000 4.21876 -14.7524 18.0039 -2.74872 -14.3695 14.2294 26.9421 28.1673 16.1091 GPRESSAVG: 348000 4.33589 -14.3291 17.9182 -3.02989 -14.7213 14.4256 27.1345 28.031 16.4052 TIMING: 348000 CPU: 918.256, 0.00259363/step Wall: 918.256, 0.00259363/step, 0.109509 hours remaining, 205.070312 MB of memory in use. ENERGY: 348000 615.2221 1870.1151 1856.5228 110.0839 -213509.0272 18386.1078 118.6227 0.0000 34462.1398 -156090.2129 298.3414 -190552.3528 -155993.8733 298.6207 93.0408 125.6536 560725.2321 1.9861 2.0066 LDB: ============= START OF LOAD BALANCING ============== 939.843 LDB: ============== END OF LOAD BALANCING =============== 939.843 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 939.845 LDB: ============= START OF LOAD BALANCING ============== 940.106 LDB: Largest compute 5788 load 0.017812 is 14.8% of average load 0.120632 LDB: Average compute 0.001360 is 1.1% of average load 0.120632 LDB: TIME 940.11 LOAD: AVG 0.120632 MAX 0.169587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.223 MB LDB: TIME 940.11 LOAD: AVG 0.120632 MAX 0.169587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.223 MB LDB: TIME 940.11 LOAD: AVG 0.120632 MAX 0.169587 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.223 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 940.112 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 940.116 PRESSURE: 349000 -54.1791 -113.795 -119.103 -161.368 9.19138 -159.692 -35.5641 -167.282 35.5557 GPRESSURE: 349000 -43.5265 -112.276 14.3956 -133.984 50.4525 -84.9963 -7.66986 -172.941 68.476 PRESSAVG: 349000 0.819361 15.6612 26.4094 -32.7792 1.55919 -20.9777 37.4701 -2.00307 -13.1841 GPRESSAVG: 349000 0.844417 15.4515 26.6003 -32.8505 1.41904 -21.069 37.4567 -2.03742 -13.2566 TIMING: 349000 CPU: 920.87, 0.00261346/step Wall: 920.87, 0.00261346/step, 0.10962 hours remaining, 204.992188 MB of memory in use. ENERGY: 349000 643.1049 1872.2366 1858.8411 95.5124 -213607.3237 18473.8279 121.8437 0.0000 34719.5895 -155822.3675 300.5702 -190541.9570 -155716.0730 298.3665 -3.1440 25.1340 563461.4010 -3.6019 -3.6644 PRESSURE: 350000 17.5534 -166.342 -148.237 -105.535 -152.663 3.54104 -141.931 41.5483 -38.1232 GPRESSURE: 350000 50.6385 -100.952 -119.426 -64.8113 -86.8762 -55.9287 -134.862 8.26494 -25.7815 PRESSAVG: 350000 10.755 3.01013 -2.20362 26.267 -18.3125 20.0103 -29.5894 29.2453 16.5002 GPRESSAVG: 350000 10.6079 2.97089 -2.60394 26.2714 -18.3562 20.2813 -29.6519 28.8764 16.5646 TIMING: 350000 CPU: 923.462, 0.00259256/step Wall: 923.462, 0.00259256/step, 0.108023 hours remaining, 204.992188 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 350000 629.8111 1866.0546 1880.3204 101.8378 -212739.4590 17917.9454 136.1095 0.0000 34553.2521 -155654.1281 299.1302 -190207.3802 -155565.6995 299.2280 -57.7444 -20.6731 561487.9238 2.9809 2.9388 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 350000 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: 351000 -483.31 -77.6273 31.7561 104.449 -247.15 -18.1816 -41.0692 -74.6306 -290.604 GPRESSURE: 351000 -498.686 22.9969 55.4021 57.6763 -234.757 -37.3009 -120.076 -7.9998 -187.012 PRESSAVG: 351000 -18.4809 -22.0448 -2.86931 -0.643282 10.7497 18.0005 -33.6135 2.69042 24.7453 GPRESSAVG: 351000 -18.6402 -21.8092 -2.74994 -0.424698 10.878 18.0719 -33.0806 2.92475 24.7144 TIMING: 351000 CPU: 926.094, 0.00263199/step Wall: 926.094, 0.00263199/step, 0.108935 hours remaining, 204.992188 MB of memory in use. ENERGY: 351000 671.4814 1852.2941 1868.2815 98.5117 -212581.2816 17903.1972 121.8822 0.0000 34524.9585 -155540.6750 298.8852 -190065.6334 -155437.9758 299.7909 -340.3543 -306.8182 563105.7846 5.6714 5.6507 PRESSURE: 352000 -96.5803 -36.2449 36.176 6.56944 -129.642 34.5926 47.2755 -8.16547 -307.654 GPRESSURE: 352000 -96.5893 -15.7552 35.1865 -66.4833 -84.4374 44.826 61.2357 1.48865 -252.988 PRESSAVG: 352000 -24.4513 16.7342 -18.3465 46.1722 -4.1008 2.62437 -53.7617 18.411 17.0746 GPRESSAVG: 352000 -24.3959 16.7792 -18.1683 46.1393 -4.19044 2.00062 -54.0448 18.1075 17.1805 TIMING: 352000 CPU: 928.69, 0.00259607/step Wall: 928.69, 0.00259607/step, 0.106727 hours remaining, 204.992188 MB of memory in use. ENERGY: 352000 639.8198 1834.5069 1861.7355 111.1631 -212973.0007 18057.2136 130.0935 0.0000 34558.6831 -155779.7852 299.1772 -190338.4683 -155683.1530 299.5154 -177.9588 -144.6716 563281.0718 -3.8258 -3.8019 LDB: ============= START OF LOAD BALANCING ============== 950.277 LDB: ============== END OF LOAD BALANCING =============== 950.277 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 950.278 LDB: ============= START OF LOAD BALANCING ============== 950.538 LDB: Largest compute 5788 load 0.019358 is 16.1% of average load 0.120584 LDB: Average compute 0.001363 is 1.1% of average load 0.120584 LDB: TIME 950.542 LOAD: AVG 0.120584 MAX 0.172801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.336 MB LDB: TIME 950.542 LOAD: AVG 0.120584 MAX 0.172801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.539 MB LDB: TIME 950.542 LOAD: AVG 0.120584 MAX 0.172801 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.539 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 950.544 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 950.549 PRESSURE: 353000 221.673 -31.5419 -96.2316 -180.64 136.88 -39.4985 -88.758 -64.3978 -38.2227 GPRESSURE: 353000 230.819 -52.7408 12.3263 -203.087 205.096 -130.37 -90.5087 -48.7624 -13.2338 PRESSAVG: 353000 64.8374 -3.25542 16.8402 -14.5139 -18.5052 10.015 19.3614 1.22307 -37.9651 GPRESSAVG: 353000 64.8697 -3.00514 16.6278 -14.7744 -18.362 10.694 19.4758 1.49025 -38.0357 TIMING: 353000 CPU: 931.3, 0.00260989/step Wall: 931.3, 0.00260989/step, 0.10657 hours remaining, 203.859375 MB of memory in use. ENERGY: 353000 597.9996 1816.7117 1902.4694 108.0974 -213247.1926 18356.3991 118.8390 0.0000 34581.9175 -155764.7589 299.3783 -190346.6764 -155668.7184 298.6839 106.7770 140.8937 562105.3950 2.7890 2.8240 PRESSURE: 354000 44.6355 148.794 -4.60744 192.711 127.012 -126.783 -133.643 -180.707 -20.6418 GPRESSURE: 354000 10.231 194.5 -20.438 188.734 211.168 -117.547 -62.5439 -142.598 43.3961 PRESSAVG: 354000 14.243 -5.06368 36.5312 -22.1518 48.2815 -7.49094 50.228 -10.1313 -41.6156 GPRESSAVG: 354000 14.0536 -5.3063 36.8585 -22.1307 48.4795 -7.6073 50.2401 -9.7776 -41.4959 TIMING: 354000 CPU: 933.909, 0.00260895/step Wall: 933.909, 0.00260895/step, 0.105808 hours remaining, 203.859375 MB of memory in use. ENERGY: 354000 669.7143 1902.6176 1883.9429 114.5685 -213130.2718 18202.2699 124.6931 0.0000 34405.5604 -155826.9050 297.8516 -190232.4653 -155734.5505 298.3029 50.3351 88.2650 559158.9085 6.9697 7.0124 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: 355000 -107.495 33.3398 -35.6587 -46.2811 -97.6414 77.7733 -73.5163 82.4805 -163.079 GPRESSURE: 355000 -117.95 26.02 -40.503 -2.6761 -93.3193 94.3227 -106.127 137.739 -67.3415 PRESSAVG: 355000 -10.1082 -25.4078 0.919415 -25.2808 3.28765 1.08461 -28.611 -30.4653 -9.86583 GPRESSAVG: 355000 -9.89895 -25.7275 0.916839 -24.7855 3.3416 0.778134 -28.6193 -30.1798 -9.73523 TIMING: 355000 CPU: 936.781, 0.00287157/step Wall: 936.781, 0.00287157/step, 0.115661 hours remaining, 203.859375 MB of memory in use. ENERGY: 355000 635.1009 1905.0636 1872.9142 108.2236 -213056.8699 18036.6991 110.6936 0.0000 34565.5427 -155822.6320 299.2366 -190388.1747 -155728.6100 298.8142 -122.7387 -92.8701 560681.3249 -5.5621 -5.4309 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 355000 PRESSURE: 356000 -29.3747 90.368 24.2141 110.118 172.066 -46.4524 92.8567 -180.597 -195.17 GPRESSURE: 356000 -4.51456 139.34 -36.2746 -25.618 167.283 -18.2143 48.665 -236.882 -120.03 PRESSAVG: 356000 0.0601048 12.6459 11.2996 25.4321 -36.2028 -32.5546 16.9543 -36.3329 17.2933 GPRESSAVG: 356000 0.176108 12.862 10.9857 24.6376 -36.0429 -32.0367 16.9684 -36.5155 17.1725 TIMING: 356000 CPU: 939.394, 0.00261309/step Wall: 939.394, 0.00261309/step, 0.104524 hours remaining, 203.859375 MB of memory in use. ENERGY: 356000 604.6202 1832.6031 1883.6236 121.1283 -213066.0347 18154.7966 128.6961 0.0000 34645.7250 -155694.8417 299.9307 -190340.5668 -155599.3390 299.1037 -17.4929 14.2463 561822.8477 -6.2832 -6.2315 LDB: ============= START OF LOAD BALANCING ============== 960.983 LDB: ============== END OF LOAD BALANCING =============== 960.983 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 960.985 LDB: ============= START OF LOAD BALANCING ============== 961.245 LDB: Largest compute 5788 load 0.018688 is 15.5% of average load 0.120696 LDB: Average compute 0.001360 is 1.1% of average load 0.120696 LDB: TIME 961.248 LOAD: AVG 0.120696 MAX 0.170036 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.949 MB LDB: TIME 961.248 LOAD: AVG 0.120696 MAX 0.170036 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.152 MB LDB: TIME 961.248 LOAD: AVG 0.120696 MAX 0.170036 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.152 MB LDB: ============== END OF LOAD BALANCING =============== 961.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 961.255 PRESSURE: 357000 82.4034 268.399 -109.199 163.757 -76.0418 -55.1943 -97.8926 44.3565 -16.6147 GPRESSURE: 357000 106.694 234.196 -149.973 175.981 -19.43 -12.0034 -120.596 39.9832 23.3226 PRESSAVG: 357000 28.2848 24.2456 2.09255 29.4944 -3.21608 -7.63797 0.238579 -23.9877 -11.0447 GPRESSAVG: 357000 28.4595 24.2431 1.96626 29.4805 -3.19674 -7.83571 0.279134 -24.0753 -11.2389 TIMING: 357000 CPU: 942.01, 0.0026161/step Wall: 942.01, 0.0026161/step, 0.103917 hours remaining, 204.710938 MB of memory in use. ENERGY: 357000 651.4587 1903.6105 1880.1316 108.6301 -213000.4299 18338.2735 124.0808 0.0000 34438.4868 -155555.7579 298.1366 -189994.2447 -155463.2134 298.9574 -3.4177 36.8622 563228.6172 4.6747 4.6746 PRESSURE: 358000 -168.058 -53.5579 24.7551 41.0886 15.3698 -268.278 -181.667 -241.769 -100.459 GPRESSURE: 358000 -123.712 16.3995 -10.661 -46.0529 72.3194 -236.289 -212.576 -229.453 -94.4604 PRESSAVG: 358000 -49.9986 -3.43378 -26.1704 -46.291 37.8453 18.8557 -7.83554 10.7933 10.8745 GPRESSAVG: 358000 -49.9043 -3.23319 -25.8626 -46.0207 37.5858 18.951 -8.05878 10.9192 10.8143 TIMING: 358000 CPU: 944.601, 0.002591/step Wall: 944.601, 0.002591/step, 0.102201 hours remaining, 204.949219 MB of memory in use. ENERGY: 358000 605.5595 1908.9931 1888.7460 101.4781 -213698.2285 18443.4738 108.5100 0.0000 34446.2813 -156195.1865 298.2041 -190641.4679 -156100.1642 298.8306 -84.3825 -48.6178 561868.6290 -0.4263 -0.5014 PRESSURE: 359000 -59.0073 199.846 179.224 354.285 -112.632 85.5207 257.897 46.5247 105.051 GPRESSURE: 359000 9.93509 262.705 137.403 339.659 -82.2919 4.06088 250.529 106.263 114.628 PRESSAVG: 359000 -6.70971 24.4085 -23.0643 18.2103 23.2568 1.98941 -39.4704 8.07625 -14.0072 GPRESSAVG: 359000 -6.87153 24.2555 -23.1048 18.2557 23.6787 2.35653 -39.2416 8.10268 -13.9493 TIMING: 359000 CPU: 947.205, 0.00260432/step Wall: 947.205, 0.00260432/step, 0.102003 hours remaining, 204.949219 MB of memory in use. ENERGY: 359000 615.1998 1874.6251 1918.5714 111.5112 -213023.7109 18122.0764 120.9707 0.0000 34401.2126 -155859.5437 297.8139 -190260.7563 -155761.8509 297.9397 -22.1959 14.0902 562097.9522 0.8466 0.9526 PRESSURE: 360000 180.413 83.3591 3.21167 114.97 -303.827 68.9081 -57.6561 15.545 127.751 GPRESSURE: 360000 211.93 242.828 38.6411 68.1758 -250.361 46.2631 -75.4029 82.9054 143.495 PRESSAVG: 360000 15.9644 16.7236 -2.47957 47.2692 15.2662 4.42342 -11.9963 1.35643 -13.2585 GPRESSAVG: 360000 16.0498 16.5999 -2.85019 47.281 15.1009 4.36533 -11.9822 1.42019 -13.2885 TIMING: 360000 CPU: 949.808, 0.00260246/step Wall: 949.808, 0.00260246/step, 0.101207 hours remaining, 204.949219 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 360000 650.2154 1890.1022 1868.1318 109.3426 -212872.3211 18166.8967 126.2838 0.0000 34597.3853 -155463.9632 299.5122 -190061.3486 -155368.0071 299.4037 1.4458 35.0213 561103.7332 5.9907 5.9541 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 ============== 971.488 LDB: ============== END OF LOAD BALANCING =============== 971.488 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 971.49 LDB: ============= START OF LOAD BALANCING ============== 971.75 LDB: Largest compute 5788 load 0.017953 is 14.9% of average load 0.120588 LDB: Average compute 0.001364 is 1.1% of average load 0.120588 LDB: TIME 971.754 LOAD: AVG 0.120588 MAX 0.173743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.926 MB LDB: TIME 971.754 LOAD: AVG 0.120588 MAX 0.173743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.926 MB LDB: TIME 971.754 LOAD: AVG 0.120588 MAX 0.173743 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.926 MB LDB: ============== END OF LOAD BALANCING =============== 971.756 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 971.76 PRESSURE: 361000 39.9856 85.2629 -100.24 19.5874 201.221 152.132 -77.6541 53.9145 154.835 GPRESSURE: 361000 4.50478 143.288 -177.407 -85.192 281.237 155.894 -105.827 65.8872 216.014 PRESSAVG: 361000 -4.99014 19.2135 21.8012 34.7484 17.6096 31.9855 8.75575 17.8101 -22.431 GPRESSAVG: 361000 -5.13297 18.6774 21.8757 34.8115 17.6588 32.0804 8.70514 17.7681 -22.4095 TIMING: 361000 CPU: 952.515, 0.00270711/step Wall: 952.515, 0.00270711/step, 0.104524 hours remaining, 204.949219 MB of memory in use. ENERGY: 361000 637.7358 1831.9345 1878.7204 120.7300 -213128.9202 18362.7725 108.1709 0.0000 34784.0642 -155404.7919 301.1283 -190188.8561 -155308.6108 300.2330 132.0141 167.2520 560982.5373 -3.2705 -3.2946 PRESSURE: 362000 -145.915 -73.0582 8.50931 -64.0326 -227.799 58.4516 38.7349 34.2416 234.222 GPRESSURE: 362000 -60.5694 5.29289 -80.2996 -49.8962 -188.049 41.9514 50.0526 20.2713 232.838 PRESSAVG: 362000 36.6736 -4.14677 23.5275 -0.444995 3.27739 8.22569 30.3733 12.778 -25.1451 GPRESSAVG: 362000 36.6868 -3.56643 23.2353 -0.622596 3.13904 8.11624 30.4659 12.5114 -25.0704 TIMING: 362000 CPU: 955.113, 0.00259847/step Wall: 955.113, 0.00259847/step, 0.099608 hours remaining, 205.152344 MB of memory in use. ENERGY: 362000 628.2994 1851.3907 1896.2612 99.9613 -212228.8932 17939.3023 118.7232 0.0000 34517.3620 -155177.5931 298.8195 -189694.9551 -155080.1192 299.7984 -46.4973 -5.2603 563518.0846 4.9353 4.9185 PRESSURE: 363000 -130.978 -78.0258 -93.314 -38.0066 136.525 60.4659 -103.561 89.3359 98.9308 GPRESSURE: 363000 -150.145 -111.897 0.200099 -38.3897 207.56 10.5794 -157.786 131.325 134.48 PRESSAVG: 363000 -1.8426 -23.0027 16.9098 -6.26579 18.939 -15.7417 -5.9652 -24.7343 -7.74132 GPRESSAVG: 363000 -2.11737 -23.5111 17.4882 -5.92744 18.8462 -15.8186 -6.02552 -24.2858 -7.63497 TIMING: 363000 CPU: 957.709, 0.00259565/step Wall: 957.709, 0.00259565/step, 0.098779 hours remaining, 205.152344 MB of memory in use. ENERGY: 363000 612.3161 1867.1182 1885.8911 101.3726 -212712.2696 18143.4526 123.0182 0.0000 34710.7398 -155268.3610 300.4935 -189979.1008 -155169.5842 300.1435 34.8260 63.9649 562262.7046 3.1184 3.0313 PRESSURE: 364000 -33.1559 89.9856 1.86924 33.7776 -275.364 83.9069 -91.8901 64.1781 -102.998 GPRESSURE: 364000 51.8989 128.98 -16.4086 47.9966 -229.825 95.096 -164.069 53.0441 -127.562 PRESSAVG: 364000 -17.876 -8.69831 42.0152 -21.4259 -23.4845 22.2269 21.8661 23.6096 61.2049 GPRESSAVG: 364000 -18.0983 -8.57942 42.1601 -21.4003 -23.1873 21.7291 21.7495 23.6599 60.9552 TIMING: 364000 CPU: 960.305, 0.00259591/step Wall: 960.305, 0.00259591/step, 0.0980677 hours remaining, 205.152344 MB of memory in use. ENERGY: 364000 628.7423 1856.3303 1884.4204 97.9813 -212804.5526 18229.1523 118.1931 0.0000 34652.8734 -155336.8595 299.9926 -189989.7329 -155242.3855 299.8926 -137.1729 -101.8294 564140.2362 6.6148 6.5566 LDB: ============= START OF LOAD BALANCING ============== 981.892 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 981.892 LDB: =============== DONE WITH MIGRATION ================ 981.894 LDB: ============= START OF LOAD BALANCING ============== 982.155 LDB: Largest compute 5788 load 0.017903 is 14.8% of average load 0.120694 LDB: Average compute 0.001360 is 1.1% of average load 0.120694 LDB: TIME 982.159 LOAD: AVG 0.120694 MAX 0.171361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.449 MB LDB: TIME 982.159 LOAD: AVG 0.120694 MAX 0.171361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.453 MB LDB: TIME 982.159 LOAD: AVG 0.120694 MAX 0.171361 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.453 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 982.161 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 982.165 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 365000 WRITING COORDINATES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART COORDINATES PRESSURE: 365000 42.8088 -112.868 69.5187 -104.01 49.2658 67.0882 -0.904319 56.6674 -75.8257 GPRESSURE: 365000 78.4057 -97.3609 81.1997 -67.5852 49.6015 -82.3768 5.18049 117.708 -24.6432 PRESSAVG: 365000 18.5732 -1.70334 -0.0935857 32.612 5.22403 -5.50551 -6.16695 -18.1614 -22.3888 GPRESSAVG: 365000 18.8082 -1.73779 -0.142577 32.9771 5.01524 -4.55431 -5.66223 -18.4025 -22.3603 TIMING: 365000 CPU: 962.927, 0.00262203/step Wall: 962.927, 0.00262203/step, 0.098326 hours remaining, 203.964844 MB of memory in use. ENERGY: 365000 668.3928 1813.0957 1887.6415 103.1988 -212641.6170 18154.2319 109.2749 0.0000 34715.0652 -155190.7161 300.5310 -189905.7813 -155100.7096 300.1546 5.4163 34.4547 561724.0023 0.4695 0.4877 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 365000 WRITING VELOCITIES TO RESTART FILE AT STEP 365000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 366000 62.9771 147.309 13.0622 89.2566 162.812 -305.123 -51.8432 -316.317 -0.752825 GPRESSURE: 366000 64.9475 111.014 6.30795 103.787 164.515 -298.645 5.75494 -317.029 93.1051 PRESSAVG: 366000 -41.4052 9.82478 -10.4351 -33.2925 37.6265 -11.1008 3.24566 -0.19273 8.32586 GPRESSAVG: 366000 -41.4255 9.56405 -10.0647 -33.7269 37.6831 -11.0584 3.20696 -0.166434 8.26848 TIMING: 366000 CPU: 965.53, 0.00260336/step Wall: 965.53, 0.00260336/step, 0.096903 hours remaining, 203.964844 MB of memory in use. ENERGY: 366000 626.3470 1827.7953 1863.5669 106.1409 -212914.3686 18362.4831 109.7352 0.0000 34490.5887 -155527.7116 298.5877 -190018.3003 -155430.3856 299.9658 75.0121 107.5225 562377.5918 1.5157 1.5087 PRESSURE: 367000 177.489 -35.4166 38.0994 0.393641 -128.476 -178.264 33.4827 -148.545 -106.81 GPRESSURE: 367000 197.269 -21.132 -36.9659 -65.3255 -84.8264 -167.207 147.537 -143.436 -76.3897 PRESSAVG: 367000 19.1042 0.000666538 47.3066 -23.5023 -8.87633 10.9078 53.6513 -1.32037 3.25659 GPRESSAVG: 367000 18.7271 0.178068 47.1625 -23.6914 -8.84167 9.87731 53.4921 -1.0879 3.41302 TIMING: 367000 CPU: 968.127, 0.00259698/step Wall: 968.127, 0.00259698/step, 0.095944 hours remaining, 203.964844 MB of memory in use. ENERGY: 367000 635.0785 1790.6172 1877.4277 107.1246 -212670.5623 17966.0385 118.7688 0.0000 34626.5787 -155548.9283 299.7650 -190175.5070 -155453.3821 298.7106 -19.2658 12.0178 561328.5334 4.4948 4.4328 PRESSURE: 368000 -4.70257 90.1755 35.6935 48.1164 36.2072 112.474 -100.542 117.816 72.2714 GPRESSURE: 368000 43.7609 58.9276 115.832 -35.1355 28.2809 163.035 -46.2572 57.1538 143.365 PRESSAVG: 368000 -20.6872 -4.61478 11.6252 -6.85894 7.7322 -25.6653 17.6106 -4.55632 47.8722 GPRESSAVG: 368000 -20.3566 -4.68601 11.4409 -6.92027 7.50894 -25.1934 17.5771 -5.07247 47.7361 TIMING: 368000 CPU: 970.722, 0.00259514/step Wall: 970.722, 0.00259514/step, 0.095155 hours remaining, 203.964844 MB of memory in use. ENERGY: 368000 625.6379 1877.8835 1872.4134 99.4907 -212881.6034 18133.6659 114.0409 0.0000 34523.2703 -155635.2008 298.8706 -190158.4711 -155539.8075 299.1995 34.5920 71.8022 562027.1670 11.6391 11.6295 LDB: ============= START OF LOAD BALANCING ============== 992.308 LDB: ============== END OF LOAD BALANCING =============== 992.309 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 992.31 LDB: ============= START OF LOAD BALANCING ============== 992.57 LDB: Largest compute 5841 load 0.018708 is 15.5% of average load 0.120583 LDB: Average compute 0.001364 is 1.1% of average load 0.120583 LDB: TIME 992.574 LOAD: AVG 0.120583 MAX 0.171668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.477 MB LDB: TIME 992.574 LOAD: AVG 0.120583 MAX 0.171668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.477 MB LDB: TIME 992.574 LOAD: AVG 0.120583 MAX 0.171668 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.477 MB LDB: ============== END OF LOAD BALANCING =============== 992.576 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 992.58 PRESSURE: 369000 23.4945 -75.6718 -156.315 -79.1909 -96.7487 72.1521 -122.2 142.115 -20.6041 GPRESSURE: 369000 22.5586 -39.0429 -225.652 -82.6767 -18.1347 -58.9814 -116.459 172.768 9.60954 PRESSAVG: 369000 -36.3614 -16.5696 30.2266 -31.6176 8.44265 32.084 -17.9544 20.6202 19.4064 GPRESSAVG: 369000 -36.588 -16.7693 29.6902 -31.1885 8.3748 31.8749 -17.7666 20.7063 19.5257 TIMING: 369000 CPU: 973.336, 0.00261417/step Wall: 973.336, 0.00261417/step, 0.0951267 hours remaining, 204.679688 MB of memory in use. ENERGY: 369000 643.4094 1842.5945 1886.5129 124.8498 -212848.5185 18152.4241 134.1607 0.0000 34453.1308 -155611.4364 298.2634 -190064.5672 -155512.8472 299.3610 -31.2861 4.6778 562407.7910 -2.8375 -2.8958 PRESSURE: 370000 -121.191 -93.7955 -25.0002 -17.4832 -301.01 -269.85 -2.3752 -186.663 -154.376 GPRESSURE: 370000 -63.7057 -173.146 -70.5479 14.5465 -315.249 -290.053 53.9743 -196.125 -95.7363 PRESSAVG: 370000 -29.5431 -4.75028 15.7737 29.2254 19.7839 -31.4238 3.74924 -2.3905 7.98375 GPRESSAVG: 370000 -29.542 -4.90805 16.2985 29.5457 19.7944 -31.6933 3.52611 -2.4727 8.17251 TIMING: 370000 CPU: 975.941, 0.0026043/step Wall: 975.941, 0.0026043/step, 0.0940441 hours remaining, 204.679688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 370000 621.6278 1860.0774 1915.8627 103.4846 -212559.1610 17718.1857 113.8627 0.0000 34674.3243 -155551.7359 300.1783 -190226.0603 -155451.5494 299.6188 -192.1926 -158.2302 561443.2329 -0.5918 -0.5250 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 203.806 -112.41 -44.7298 -45.2217 -22.9053 53.5712 73.9554 59.0368 -27.325 GPRESSURE: 371000 234.641 -166.084 -40.2345 -42.6125 7.7249 99.9997 45.7616 15.2825 21.421 PRESSAVG: 371000 1.06434 -7.0899 -7.42116 -11.0002 10.1113 -13.1419 10.4955 17.0511 -2.40664 GPRESSAVG: 371000 0.986643 -6.8583 -7.37268 -11.2786 10.4295 -13.1581 10.4096 17.1072 -2.33618 TIMING: 371000 CPU: 980.589, 0.00464828/step Wall: 980.589, 0.00464828/step, 0.166563 hours remaining, 204.804688 MB of memory in use. ENERGY: 371000 638.2263 1892.8909 1869.8230 105.8752 -213037.5669 18265.4774 114.4055 0.0000 34709.1798 -155441.6889 300.4800 -190150.8687 -155342.3403 299.7285 51.1918 87.9289 562571.0815 2.9230 3.0266 PRESSURE: 372000 -101.579 4.72235 -182.822 -25.2375 -204.726 -50.4345 -89.2622 19.7679 229.022 GPRESSURE: 372000 -27.7098 6.1224 -158.164 -4.77584 -130.019 -27.132 -99.5652 -74.1037 184.472 PRESSAVG: 372000 21.0967 -2.20591 29.4573 -9.45397 3.85355 -4.84802 -22.974 -3.24399 -21.9131 GPRESSAVG: 372000 21.4967 -2.35336 29.5538 -9.22086 3.90527 -4.56764 -22.9011 -3.31324 -22.1719 TIMING: 372000 CPU: 983.181, 0.00259186/step Wall: 983.181, 0.00259186/step, 0.092155 hours remaining, 204.804688 MB of memory in use. ENERGY: 372000 603.0778 1861.8844 1891.8921 126.4070 -212724.3886 18024.5825 125.4614 0.0000 34615.3148 -155475.7686 299.6674 -190091.0834 -155378.0619 299.2722 -25.7611 8.9144 563848.7434 1.0124 1.0767 LDB: ============= START OF LOAD BALANCING ============== 1004.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1004.77 LDB: =============== DONE WITH MIGRATION ================ 1004.77 LDB: ============= START OF LOAD BALANCING ============== 1005.03 LDB: Largest compute 5788 load 0.018034 is 14.9% of average load 0.120736 LDB: Average compute 0.001356 is 1.1% of average load 0.120736 LDB: TIME 1005.03 LOAD: AVG 0.120736 MAX 0.173886 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.965 MB LDB: TIME 1005.03 LOAD: AVG 0.120736 MAX 0.173886 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.965 MB LDB: TIME 1005.03 LOAD: AVG 0.120736 MAX 0.173886 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.965 MB LDB: ============== END OF LOAD BALANCING =============== 1005.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1005.04 PRESSURE: 373000 38.4925 -159.491 -39.8068 -182.938 -87.6792 -201.796 -12.6593 -207.726 71.0612 GPRESSURE: 373000 66.1682 -57.9328 -20.6286 -124.452 -18.8592 -168.953 -131.866 -182.424 78.6557 PRESSAVG: 373000 25.3739 -4.15701 5.79107 21.6047 -3.18594 -2.89906 -12.9932 10.6038 -1.12091 GPRESSAVG: 373000 25.2288 -4.20178 6.0458 21.3367 -3.30464 -2.96498 -12.9509 10.5819 -1.03217 TIMING: 373000 CPU: 985.793, 0.00261228/step Wall: 985.793, 0.00261228/step, 0.0921553 hours remaining, 206.328125 MB of memory in use. ENERGY: 373000 643.0398 1878.0657 1891.5527 104.0071 -212764.3901 18069.4575 124.5302 0.0000 34400.4516 -155653.2856 297.8074 -190053.7372 -155561.9530 299.6056 7.2915 41.9882 562226.4308 7.0224 6.9640 PRESSURE: 374000 0.833728 14.435 70.7291 96.2093 179.347 -224.11 126.82 -207.606 -176.623 GPRESSURE: 374000 10.9043 -9.13224 82.0461 17.4644 268.871 -173.767 141.212 -236.336 -163.86 PRESSAVG: 374000 -19.8957 4.40407 9.34323 5.24756 8.51515 -22.7625 10.1245 -2.80848 0.0503396 GPRESSAVG: 374000 -19.8459 4.43918 9.14751 5.44259 8.39681 -22.8499 9.59734 -3.10264 0.317721 TIMING: 374000 CPU: 988.386, 0.00259329/step Wall: 988.386, 0.00259329/step, 0.0907651 hours remaining, 206.394531 MB of memory in use. ENERGY: 374000 659.5367 1838.5348 1875.8764 96.4899 -213552.2121 18331.1303 117.3406 0.0000 34407.2822 -156226.0211 297.8665 -190633.3033 -156133.8983 298.0749 1.1860 38.6384 560620.8730 -3.7767 -3.7105 PRESSURE: 375000 105.289 18.7618 -137.362 -63.1703 206.351 184.302 -23.1353 196.755 217.689 GPRESSURE: 375000 176.33 -68.536 -107.96 6.08922 199.034 88.8482 16.1344 270.009 269.58 PRESSAVG: 375000 4.38462 -12.3164 -14.1223 16.4744 14.0635 17.2687 3.08214 10.1721 -6.46927 GPRESSAVG: 375000 4.68475 -12.3443 -13.8198 16.3893 13.8628 17.3059 3.796 9.92297 -6.51421 TIMING: 375000 CPU: 990.98, 0.00259375/step Wall: 990.98, 0.00259375/step, 0.0900608 hours remaining, 206.394531 MB of memory in use. ENERGY: 375000 623.1023 1861.2163 1878.1280 105.0187 -213350.0281 18427.2745 116.9515 0.0000 34483.3917 -155854.9452 298.5254 -190338.3369 -155762.5310 298.3403 176.4431 214.9812 560218.4727 3.9929 4.0111 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 375000 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: 376000 -85.1703 -38.6397 18.4338 -80.9715 -56.4033 -90.3792 170.964 -4.25222 126.9 GPRESSURE: 376000 -86.2154 -90.8671 -16.2136 -20.7882 -1.87117 -102.441 250.722 24.6588 169.691 PRESSAVG: 376000 15.7481 12.8904 7.24752 -12.3926 -17.2415 -16.017 35.2615 -0.572864 -16.3109 GPRESSAVG: 376000 15.7104 13.1089 7.11913 -12.2146 -16.9827 -16.1021 35.4439 -0.69092 -16.4542 TIMING: 376000 CPU: 993.775, 0.00279512/step Wall: 993.775, 0.00279512/step, 0.0962762 hours remaining, 206.394531 MB of memory in use. ENERGY: 376000 616.1969 1923.3452 1890.4421 99.2285 -212832.1750 17990.0202 138.6727 0.0000 34529.2667 -155645.0028 298.9225 -190174.2694 -155554.1122 298.4409 -4.8913 27.2015 562567.2258 -5.9348 -5.9089 LDB: ============= START OF LOAD BALANCING ============== 1015.36 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1015.36 LDB: =============== DONE WITH MIGRATION ================ 1015.36 LDB: ============= START OF LOAD BALANCING ============== 1015.62 LDB: Largest compute 5841 load 0.017382 is 14.4% of average load 0.120572 LDB: Average compute 0.001360 is 1.1% of average load 0.120572 LDB: TIME 1015.63 LOAD: AVG 0.120572 MAX 0.171497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.477 MB LDB: TIME 1015.63 LOAD: AVG 0.120572 MAX 0.171497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.516 MB LDB: TIME 1015.63 LOAD: AVG 0.120572 MAX 0.171497 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.516 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1015.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1015.63 PRESSURE: 377000 46.6461 -2.74718 136.94 33.5751 -33.8764 -12.2089 281.024 11.9295 -73.6679 GPRESSURE: 377000 102.109 0.295565 130.537 45.1462 -46.2733 -15.5948 260.696 -12.5197 -33.644 PRESSAVG: 377000 -31.8592 44.2358 -17.6435 25.1792 53.5238 6.50016 -7.90743 7.08702 -18.2166 GPRESSAVG: 377000 -32.1956 43.9855 -17.8551 25.3759 53.7448 6.71581 -8.06307 7.2027 -18.0257 TIMING: 377000 CPU: 996.381, 0.00260603/step Wall: 996.381, 0.00260603/step, 0.0890392 hours remaining, 204.402344 MB of memory in use. ENERGY: 377000 677.5126 1894.5955 1888.0680 110.8871 -213012.3165 18221.9820 122.0541 0.0000 34622.4014 -155474.8158 299.7288 -190097.2172 -155386.6582 299.1946 -20.2994 7.3972 560421.3836 1.1493 1.1745 PRESSURE: 378000 -144.924 75.9655 -30.643 202.634 131.589 48.8973 -19.2028 -0.522785 134.689 GPRESSURE: 378000 -108.823 6.5068 -54.5822 239.652 170.875 62.5874 -21.4921 -52.2873 168.412 PRESSAVG: 378000 -21.6248 -21.1811 -11.0784 -18.1153 21.2126 14.6785 -5.10343 -8.0034 -13.924 GPRESSAVG: 378000 -21.5668 -21.3166 -11.2309 -18.3147 20.942 14.3868 -4.99592 -7.71397 -14.1329 TIMING: 378000 CPU: 998.972, 0.00259026/step Wall: 998.972, 0.00259026/step, 0.0877811 hours remaining, 204.648438 MB of memory in use. ENERGY: 378000 623.1369 1884.9877 1892.7147 108.2866 -213202.3460 18387.1859 116.4358 0.0000 34713.7289 -155475.8694 300.5194 -190189.5983 -155381.3594 299.0181 40.4510 76.8213 561382.7158 -4.7787 -4.9192 PRESSURE: 379000 85.2372 -40.8316 -63.3561 -126.046 -85.4609 113.126 17.8385 -56.9239 4.91103 GPRESSURE: 379000 115.755 -53.8118 -99.1833 -95.7789 -54.9096 156.779 -25.6289 -100.564 41.1608 PRESSAVG: 379000 -11.371 -15.8254 -16.6072 -7.93809 -9.0129 -6.76549 -8.58243 -14.7193 13.5397 GPRESSAVG: 379000 -11.4683 -15.8938 -16.1058 -7.70766 -8.97704 -6.18267 -8.52325 -14.8807 13.7998 TIMING: 379000 CPU: 1001.57, 0.00259419/step Wall: 1001.57, 0.00259419/step, 0.0871938 hours remaining, 204.648438 MB of memory in use. ENERGY: 379000 630.7884 1829.3940 1897.0976 99.6385 -213007.3858 18274.5805 119.9171 0.0000 34814.4997 -155341.4699 301.3918 -190155.9696 -155241.1621 299.9519 1.5624 34.0021 562984.4597 -2.2814 -2.2152 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 380000 WRITING COORDINATES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART COORDINATES PRESSURE: 380000 -145.584 198.617 -56.9145 315.983 -140.085 40.1913 -109.02 -33.7044 30.3864 GPRESSURE: 380000 -87.1887 162.229 -116.953 346.085 -54.8908 14.6436 -97.9323 -28.1208 2.99404 PRESSAVG: 380000 -41.1296 44.5065 -4.26733 24.7352 30.5371 -19.5249 -2.52494 -4.45847 21.1825 GPRESSAVG: 380000 -40.9687 44.2318 -4.44191 24.8178 30.4943 -19.8637 -2.89249 -4.52753 21.0876 TIMING: 380000 CPU: 1004.17, 0.00260369/step Wall: 1004.17, 0.00260369/step, 0.0867895 hours remaining, 204.648438 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 380000 625.5436 1865.5026 1877.8560 115.5437 -213251.9691 18207.9633 124.5781 0.0000 34689.7082 -155745.2736 300.3115 -190434.9818 -155651.2673 299.8184 -85.0942 -46.3618 563129.7016 3.5300 3.5378 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 380000 WRITING VELOCITIES TO RESTART FILE AT STEP 380000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1025.77 LDB: ============== END OF LOAD BALANCING =============== 1025.77 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1025.77 LDB: ============= START OF LOAD BALANCING ============== 1026.03 LDB: Largest compute 5788 load 0.017736 is 14.7% of average load 0.120630 LDB: Average compute 0.001359 is 1.1% of average load 0.120630 LDB: TIME 1026.03 LOAD: AVG 0.12063 MAX 0.172529 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.957 MB LDB: TIME 1026.03 LOAD: AVG 0.12063 MAX 0.172529 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.957 MB LDB: TIME 1026.03 LOAD: AVG 0.12063 MAX 0.172529 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1026.03 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1026.04 PRESSURE: 381000 -9.01591 -27.4077 70.9769 -8.38049 -379.359 -111.26 148.759 -121.443 146.95 GPRESSURE: 381000 53.5263 -34.1882 63.7245 -33.5401 -350.867 -111.207 201.317 -173.45 160.335 PRESSAVG: 381000 13.9064 31.6636 18.0054 -1.61328 -11.2109 0.785624 0.612871 -9.40062 2.19912 GPRESSAVG: 381000 13.8193 32.0197 18.3101 -1.70869 -11.2454 1.42544 0.539269 -9.51332 2.39712 TIMING: 381000 CPU: 1006.79, 0.0026161/step Wall: 1006.79, 0.0026161/step, 0.0864767 hours remaining, 205.726562 MB of memory in use. ENERGY: 381000 634.2842 1895.7231 1894.3408 113.7904 -213177.4622 18075.7401 124.6216 0.0000 34532.1479 -155906.8140 298.9475 -190438.9620 -155808.5477 299.0844 -80.4750 -45.6685 560074.0391 1.6315 1.6570 PRESSURE: 382000 -8.31822 -215.771 54.9946 -84.8219 -5.31155 -112.414 -79.2515 -70.0472 237.022 GPRESSURE: 382000 28.051 -203.699 39.2866 -24.5581 32.7266 -49.9818 -137.722 12.5817 259.823 PRESSAVG: 382000 -6.13723 -6.07178 9.06501 10.8183 7.26571 9.56227 -16.4344 -1.79327 9.98023 GPRESSAVG: 382000 -6.0445 -6.34545 9.22373 10.8862 7.34221 8.84309 -16.9185 -1.78062 9.77421 TIMING: 382000 CPU: 1009.38, 0.00259692/step Wall: 1009.38, 0.00259692/step, 0.0851213 hours remaining, 205.929688 MB of memory in use. ENERGY: 382000 602.5972 1857.8418 1890.3278 122.2580 -213143.3664 18163.5297 120.0332 0.0000 34637.3167 -155749.4620 299.8579 -190386.7786 -155657.4869 299.1188 74.4640 106.8670 561610.5214 3.7029 3.6906 PRESSURE: 383000 46.1876 -258.502 -78.2443 -193.332 -84.4658 -46.5304 25.2706 3.54932 -41.2938 GPRESSURE: 383000 57.7705 -335.148 -152.495 -216.117 -47.1306 39.9941 97.8479 -6.58308 12.3898 PRESSAVG: 383000 -16.5985 16.0523 -12.385 -24.2455 6.61003 -33.735 -8.79254 -15.9989 25.5202 GPRESSAVG: 383000 -16.5736 16.2648 -12.3223 -24.3481 6.60607 -33.4178 -8.63842 -16.4265 25.4601 TIMING: 383000 CPU: 1011.97, 0.0025859/step Wall: 1011.97, 0.0025859/step, 0.0840416 hours remaining, 205.929688 MB of memory in use. ENERGY: 383000 583.8641 1919.5652 1881.6860 100.9655 -212855.2860 18102.6480 116.0497 0.0000 34640.5295 -155509.9781 299.8857 -190150.5076 -155413.8073 299.7037 -26.5240 7.6766 561616.6543 5.1772 5.1642 PRESSURE: 384000 168.466 210.25 116.19 216.422 93.5174 28.6052 153.696 56.8335 -90.1253 GPRESSURE: 384000 172.455 141.012 71.2179 158.711 123.989 77.4625 97.0455 44.4908 -13.101 PRESSAVG: 384000 -17.7159 -32.6697 -7.71171 -81.2883 11.6092 17.6952 -1.18947 10.678 2.2668 GPRESSAVG: 384000 -17.5857 -32.3854 -7.65611 -81.3062 11.6135 17.8428 -0.995276 10.9993 2.27289 TIMING: 384000 CPU: 1014.56, 0.0025962/step Wall: 1014.56, 0.0025962/step, 0.0836553 hours remaining, 205.929688 MB of memory in use. ENERGY: 384000 607.4609 1864.4250 1865.3444 108.3645 -212994.6126 18105.9706 111.8558 0.0000 34570.9173 -155760.2742 299.2831 -190331.1915 -155663.0219 299.1998 57.2860 94.4475 559939.9111 -1.2800 -1.2331 LDB: ============= START OF LOAD BALANCING ============== 1036.15 LDB: ============== END OF LOAD BALANCING =============== 1036.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1036.15 LDB: ============= START OF LOAD BALANCING ============== 1036.41 LDB: Largest compute 5788 load 0.018261 is 15.1% of average load 0.120750 LDB: Average compute 0.001360 is 1.1% of average load 0.120750 LDB: TIME 1036.42 LOAD: AVG 0.12075 MAX 0.172715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.98 MB LDB: TIME 1036.42 LOAD: AVG 0.12075 MAX 0.172715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.113 MB LDB: TIME 1036.42 LOAD: AVG 0.12075 MAX 0.172715 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.113 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1036.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1036.42 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: 385000 -55.9438 66.3402 13.8843 106.209 142.189 -48.1426 -13.5296 -48.0825 205.368 GPRESSURE: 385000 -47.6196 116.143 1.1574 145.373 164.474 -35.5849 7.09715 -72.5975 281.074 PRESSAVG: 385000 16.1105 -19.7104 7.44571 15.525 1.00965 -10.7371 -4.18469 -33.2899 7.59082 GPRESSAVG: 385000 16.3209 -19.2951 7.55542 15.2327 1.02983 -10.8638 -4.48085 -33.1053 7.56624 TIMING: 385000 CPU: 1017.29, 0.00273041/step Wall: 1017.29, 0.00273041/step, 0.0872214 hours remaining, 205.156250 MB of memory in use. ENERGY: 385000 616.4583 1867.4915 1894.1418 113.7411 -212976.4307 18189.8440 115.2081 0.0000 34606.8884 -155572.6574 299.5945 -190179.5458 -155479.2464 299.7005 97.2043 132.6426 560009.8426 8.2370 8.3056 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 385000 PRESSURE: 386000 -116.601 -16.7389 -7.84729 16.7898 -3.09964 -59.3643 -12.6978 -88.0104 -2.56829 GPRESSURE: 386000 -87.2732 -27.2349 -18.5026 -50.2409 16.7229 34.8939 -53.7774 -200.376 45.3899 PRESSAVG: 386000 14.6377 0.333833 7.56311 -11.1215 -17.545 3.37189 -11.6807 -2.4466 -1.15876 GPRESSAVG: 386000 14.469 0.0325627 7.29142 -11.0038 -17.7262 3.30423 -11.517 -2.50664 -0.968609 TIMING: 386000 CPU: 1019.89, 0.00259589/step Wall: 1019.89, 0.00259589/step, 0.082203 hours remaining, 205.156250 MB of memory in use. ENERGY: 386000 638.0757 1805.2497 1874.4605 90.6573 -212810.0264 18095.6935 112.3678 0.0000 34777.9952 -155415.5268 301.0758 -190193.5220 -155311.7528 299.3889 -40.7562 -8.3868 562172.3286 -1.3554 -1.4086 PRESSURE: 387000 -82.7157 -32.3139 -129.446 -80.0964 193.993 -236.35 -139.191 -184.9 -49.4108 GPRESSURE: 387000 -1.07042 -81.5905 -58.4737 -43.0098 199.251 -228.386 -125.801 -156.384 -33.185 PRESSAVG: 387000 -34.2828 -1.38958 23.2826 -24.9944 1.09762 10.2905 4.26951 8.58921 25.6994 GPRESSAVG: 387000 -34.2698 -2.26167 23.3933 -24.4865 1.27503 10.4739 4.63399 8.51557 25.5086 TIMING: 387000 CPU: 1022.49, 0.00259828/step Wall: 1022.49, 0.00259828/step, 0.0815572 hours remaining, 205.156250 MB of memory in use. ENERGY: 387000 606.2112 1854.3966 1864.6910 104.4341 -212865.8072 18026.2660 117.5527 0.0000 34781.5546 -155510.7009 301.1066 -190292.2556 -155406.8774 299.5183 20.6220 54.9984 559822.1815 -2.4953 -2.4954 PRESSURE: 388000 -152.096 190.081 175.88 132.152 -50.6105 140.157 216.265 106.548 -91.5852 GPRESSURE: 388000 -24.1416 169.013 267.369 89.3833 -110.901 82.1341 226.022 71.6376 -61.0546 PRESSAVG: 388000 30.3621 7.08649 7.57789 32.4408 -35.9797 -35.8246 -13.0002 -24.5152 2.87067 GPRESSAVG: 388000 30.4362 7.81646 7.54286 31.919 -36.0953 -36.3987 -13.2145 -23.9743 2.6747 TIMING: 388000 CPU: 1025.09, 0.00260298/step Wall: 1025.09, 0.00260298/step, 0.0809817 hours remaining, 205.156250 MB of memory in use. ENERGY: 388000 639.8990 1827.7030 1888.7005 102.8643 -212776.5162 18126.3143 119.7120 0.0000 34627.7193 -155443.6037 299.7748 -190071.3231 -155340.8227 299.2332 -98.0974 -65.3658 562801.9201 -0.9157 -0.9948 LDB: ============= START OF LOAD BALANCING ============== 1046.68 LDB: ============== END OF LOAD BALANCING =============== 1046.68 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1046.68 LDB: ============= START OF LOAD BALANCING ============== 1046.94 LDB: Largest compute 5788 load 0.017784 is 14.7% of average load 0.120590 LDB: Average compute 0.001359 is 1.1% of average load 0.120590 LDB: TIME 1046.95 LOAD: AVG 0.12059 MAX 0.170636 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.445 MB LDB: TIME 1046.95 LOAD: AVG 0.12059 MAX 0.170636 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: TIME 1046.95 LOAD: AVG 0.12059 MAX 0.170636 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.449 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1046.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1046.95 PRESSURE: 389000 147.515 -17.6759 -110.828 27.4834 -223.097 -32.0426 6.22146 -13.217 -178.837 GPRESSURE: 389000 118.513 -21.7921 -80.4401 116.833 -177.551 -6.05717 -18.7719 26.2427 -98.1248 PRESSAVG: 389000 -10.4942 5.23818 12.4253 9.19729 26.8266 -9.91145 -22.9858 -36.5966 -5.4296 GPRESSAVG: 389000 -10.8145 5.26411 12.3635 9.44462 26.8159 -9.58514 -22.7561 -36.716 -5.23541 TIMING: 389000 CPU: 1027.7, 0.00260953/step Wall: 1027.7, 0.00260953/step, 0.0804606 hours remaining, 205.242188 MB of memory in use. ENERGY: 389000 627.1457 1912.7374 1868.3152 109.9061 -212638.9005 18023.2697 128.5117 0.0000 34765.9543 -155203.0603 300.9715 -189969.0146 -155104.7869 300.2853 -84.8066 -52.3877 560719.1853 3.6343 3.5887 PRESSURE: 390000 -57.8409 104.424 69.9555 24.1129 -62.4949 -9.345 105.805 -49.7563 -86.9779 GPRESSURE: 390000 18.997 73.9722 2.36127 79.4089 -19.4983 15.9762 218.088 -73.1704 -112.839 PRESSAVG: 390000 9.55595 14.635 18.7987 32.6051 -27.3996 -34.0309 4.8803 -25.8525 18.4127 GPRESSAVG: 390000 9.59781 14.5661 18.8058 32.4763 -27.4835 -34.3463 5.24771 -25.4847 18.3362 TIMING: 390000 CPU: 1030.3, 0.00259658/step Wall: 1030.3, 0.00259658/step, 0.0793401 hours remaining, 205.320312 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 390000 627.6876 1853.4641 1867.7676 91.6939 -212826.4081 18098.4643 129.6867 0.0000 34733.6278 -155424.0161 300.6917 -190157.6439 -155329.9329 300.2093 -69.1046 -37.7800 561899.8316 0.1897 0.1502 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 -158.797 -211.496 37.2956 -309.119 -125.132 -212.588 -70.1745 -98.3668 -49.9465 GPRESSURE: 391000 -120.362 -228.183 58.6164 -266.485 -117.835 -135.954 -107.355 -9.24544 -3.17766 PRESSAVG: 391000 31.7513 -3.27614 -27.2193 -14.5962 -33.5614 21.1052 12.6544 34.4203 12.1581 GPRESSAVG: 391000 31.9073 -2.85886 -26.8443 -14.9134 -33.632 21.2427 12.3692 34.4842 12.089 TIMING: 391000 CPU: 1032.98, 0.00268375/step Wall: 1032.98, 0.00268375/step, 0.0812581 hours remaining, 205.320312 MB of memory in use. ENERGY: 391000 643.2170 1850.2638 1899.9933 91.6908 -212737.7937 18073.6334 121.8596 0.0000 34543.8248 -155513.3110 299.0485 -190057.1358 -155409.7528 299.7972 -111.2918 -80.4582 562471.5383 3.4493 3.4548 PRESSURE: 392000 78.3965 66.6499 56.2508 108.824 -36.8853 0.772125 -31.617 14.1173 -167.858 GPRESSURE: 392000 62.3524 129.677 43.8151 88.1432 7.65951 -4.61463 -0.452408 16.0968 -103.926 PRESSAVG: 392000 42.0649 -8.91407 12.4558 4.0337 -14.0989 -7.51113 25.6573 -19.4375 -22.2579 GPRESSAVG: 392000 41.8304 -9.27614 12.0255 4.40787 -14.1706 -7.63274 26.0604 -19.5434 -22.0856 TIMING: 392000 CPU: 1035.58, 0.00259728/step Wall: 1035.58, 0.00259728/step, 0.0779183 hours remaining, 205.320312 MB of memory in use. ENERGY: 392000 598.1278 1850.3871 1889.3190 116.8106 -213301.4324 18191.6608 112.6171 0.0000 34802.7060 -155739.8040 301.2897 -190542.5099 -155641.5795 299.1154 -42.1156 -11.3047 562348.1986 1.9027 1.8580 LDB: ============= START OF LOAD BALANCING ============== 1057.17 LDB: ============== END OF LOAD BALANCING =============== 1057.17 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1057.17 LDB: ============= START OF LOAD BALANCING ============== 1057.43 LDB: Largest compute 5841 load 0.017541 is 14.5% of average load 0.120671 LDB: Average compute 0.001363 is 1.1% of average load 0.120671 LDB: TIME 1057.44 LOAD: AVG 0.120671 MAX 0.170125 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.957 MB LDB: TIME 1057.44 LOAD: AVG 0.120671 MAX 0.170125 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.957 MB LDB: TIME 1057.44 LOAD: AVG 0.120671 MAX 0.170125 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1057.44 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1057.44 PRESSURE: 393000 74.1025 33.8851 -27.9394 95.1655 164.685 -77.8252 -53.9955 -77.6803 -0.448254 GPRESSURE: 393000 161.215 64.6243 4.9914 115.437 167.581 57.1327 3.44248 -204.485 17.2893 PRESSAVG: 393000 16.7195 -0.112761 -11.7281 -25.1582 -42.2585 -8.08304 -34.2098 -24.2114 17.0203 GPRESSAVG: 393000 17.1518 -0.0567309 -11.8438 -25.4481 -42.3098 -7.93036 -34.0325 -24.5132 16.8872 TIMING: 393000 CPU: 1038.2, 0.00261602/step Wall: 1038.2, 0.00261602/step, 0.0777541 hours remaining, 204.929688 MB of memory in use. ENERGY: 393000 615.7277 1858.6527 1907.4937 106.2752 -213048.7469 18138.4969 124.0984 0.0000 34712.2263 -155585.7760 300.5064 -190298.0023 -155499.0589 298.8092 79.4464 115.3616 560334.4297 -2.8395 -2.7569 PRESSURE: 394000 -110.799 -120.964 96.7044 -109.445 -1.93277 -1.28251 156.272 -144.899 -155.12 GPRESSURE: 394000 -64.5951 -77.7496 9.59775 -55.0065 -14.0978 76.95 171.876 -184.27 -90.8874 PRESSAVG: 394000 13.3083 -13.894 -0.49544 -55.7362 3.95108 -2.62103 -10.7982 -13.5281 13.9204 GPRESSAVG: 394000 13.3867 -13.8264 -0.730792 -56.1831 3.92573 -2.86267 -10.8179 -13.1433 13.6843 TIMING: 394000 CPU: 1040.79, 0.00259202/step Wall: 1040.79, 0.00259202/step, 0.0763205 hours remaining, 205.132812 MB of memory in use. ENERGY: 394000 653.4080 1963.9520 1867.2447 91.4357 -212510.6893 17868.6463 121.3035 0.0000 34549.5210 -155395.1782 299.0979 -189944.6992 -155305.1987 300.2109 -89.2840 -56.5267 561657.1278 10.3933 10.3322 PRESSURE: 395000 295.747 -43.1795 1.2122 12.3352 311.228 54.7794 27.8409 141.793 40.9155 GPRESSURE: 395000 333.941 -82.7246 -2.51042 43.046 329.556 67.3208 -21.0174 40.8754 79.6539 PRESSAVG: 395000 6.34545 -15.1998 8.46362 26.4144 -23.2579 15.0143 13.6942 4.86392 9.44577 GPRESSAVG: 395000 6.30681 -15.0905 8.93297 26.2554 -23.2886 15.3339 13.4867 4.542 9.49443 TIMING: 395000 CPU: 1043.38, 0.0025939/step Wall: 1043.38, 0.0025939/step, 0.0756554 hours remaining, 205.132812 MB of memory in use. ENERGY: 395000 574.8869 1900.7160 1890.6563 111.6610 -213263.2137 18481.5597 124.7133 0.0000 34781.4353 -155397.5853 301.1056 -190179.0206 -155307.4037 300.2494 215.9635 247.7171 561658.4739 -2.4889 -2.4958 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 -109.338 93.1757 82.1795 55.1988 -289.949 87.3406 -46.1117 4.1813 -196.188 GPRESSURE: 396000 -69.3264 66.4239 52.1662 50.5652 -243.71 118.796 3.54074 3.10155 -180.119 PRESSAVG: 396000 6.92141 3.05655 -8.79509 38.409 -17.0672 -34.8671 10.0421 -28.0244 -4.23946 GPRESSAVG: 396000 6.8977 2.87083 -8.78294 38.667 -16.9997 -35.2385 9.81448 -27.7343 -4.45497 TIMING: 396000 CPU: 1046, 0.00261601/step Wall: 1046, 0.00261601/step, 0.0755737 hours remaining, 205.132812 MB of memory in use. ENERGY: 396000 661.5997 1830.4687 1883.5384 111.6142 -212671.2478 18175.2441 119.7945 0.0000 34485.1418 -155403.8465 298.5405 -189888.9883 -155312.7770 299.5003 -198.4918 -164.3850 562558.7165 -4.7951 -4.8523 LDB: ============= START OF LOAD BALANCING ============== 1067.58 LDB: ============== END OF LOAD BALANCING =============== 1067.58 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1067.58 LDB: ============= START OF LOAD BALANCING ============== 1067.84 LDB: Largest compute 5841 load 0.018482 is 15.3% of average load 0.120744 LDB: Average compute 0.001361 is 1.1% of average load 0.120744 LDB: TIME 1067.85 LOAD: AVG 0.120744 MAX 0.169061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.957 MB LDB: TIME 1067.85 LOAD: AVG 0.120744 MAX 0.169061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.957 MB LDB: TIME 1067.85 LOAD: AVG 0.120744 MAX 0.169061 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.957 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1067.85 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1067.85 PRESSURE: 397000 -35.3404 -1.18177 131.531 -26.6015 324.973 23.275 139.097 37.0269 -155.695 GPRESSURE: 397000 -16.0296 69.9582 100.026 -87.7137 359.308 44.5174 150.25 18.4059 -103.046 PRESSAVG: 397000 -11.428 -46.4334 -19.0495 -3.31034 32.6813 -4.21484 4.05708 -15.8032 -7.58555 GPRESSAVG: 397000 -11.3359 -45.9791 -18.8972 -3.89928 32.6203 -3.90227 4.41521 -15.9932 -7.61961 TIMING: 397000 CPU: 1048.6, 0.00260459/step Wall: 1048.6, 0.00260459/step, 0.0745201 hours remaining, 205.984375 MB of memory in use. ENERGY: 397000 626.3649 1852.3740 1893.1151 101.2415 -213286.0016 18340.0814 116.5553 0.0000 34596.6192 -155759.6500 299.5056 -190356.2692 -155665.9741 299.6440 44.6458 80.0773 561649.7315 4.5559 4.5549 PRESSURE: 398000 -255.506 63.7884 139.976 65.5645 -185.378 -15.2628 210.878 -4.37572 -19.6774 GPRESSURE: 398000 -211.987 101.922 82.3125 -41.9745 -138.968 -51.0935 237.191 32.3368 -11.3072 PRESSAVG: 398000 20.6053 -17.5725 12.2896 11.5696 -35.1257 1.1615 -23.6455 11.0175 20.2811 GPRESSAVG: 398000 20.5449 -17.5665 11.6311 11.8161 -35.2316 0.797594 -23.4009 10.9298 20.411 TIMING: 398000 CPU: 1051.2, 0.00260141/step Wall: 1051.2, 0.00260141/step, 0.0737067 hours remaining, 206.054688 MB of memory in use. ENERGY: 398000 622.4179 1838.3110 1889.6913 113.0785 -212641.0806 18004.3892 119.4048 0.0000 34604.1795 -155449.6085 299.5710 -190053.7880 -155354.9672 299.3642 -153.5205 -120.7541 563793.9011 1.9202 1.9081 PRESSURE: 399000 -173.074 115.391 134.119 0.550483 -333.913 99.8239 -62.236 43.9825 -226.272 GPRESSURE: 399000 -177.969 106.024 72.0948 33.4622 -235.928 42.8344 -62.1525 72.1075 -215.073 PRESSAVG: 399000 -33.7763 1.26886 14.8807 9.31989 -0.71159 16.1104 18.8205 21.1394 48.0924 GPRESSAVG: 399000 -34.0252 1.31227 15.4556 9.5447 -0.658388 16.0212 18.4626 20.9904 48.042 TIMING: 399000 CPU: 1053.81, 0.00260379/step Wall: 1053.81, 0.00260379/step, 0.0730507 hours remaining, 206.054688 MB of memory in use. ENERGY: 399000 632.7124 1830.1869 1910.0628 93.9455 -212291.1741 17736.1733 121.6150 0.0000 34377.7987 -155588.6796 297.6112 -189966.4783 -155495.0184 299.4070 -244.4198 -209.6567 562909.3730 4.5348 4.4528 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 PRESSURE: 400000 -0.483765 -85.8824 102.611 -210.229 109.696 14.8656 163.263 34.9447 -330.102 GPRESSURE: 400000 64.6901 -126.673 140.222 -128.48 106.984 -19.2498 117.209 -9.75266 -284.318 PRESSAVG: 400000 45.9123 19.6132 21.3404 13.5372 -23.2791 7.88508 21.7484 -0.529847 -32.0709 GPRESSAVG: 400000 45.9176 19.6805 21.3594 13.4474 -23.3337 8.31897 21.9473 -0.436981 -31.8135 TIMING: 400000 CPU: 1056.7, 0.00289128/step Wall: 1056.7, 0.00289128/step, 0.0803133 hours remaining, 206.054688 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 400000 647.3657 1921.6162 1863.1001 113.2584 -212905.1918 18031.2985 116.6126 0.0000 34515.9558 -155695.9845 298.8073 -190211.9403 -155594.5976 298.4395 -73.6300 -37.5477 562143.3364 -3.1459 -3.0765 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 400000 LDB: ============= START OF LOAD BALANCING ============== 1078.29 LDB: ============== END OF LOAD BALANCING =============== 1078.29 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1078.29 LDB: ============= START OF LOAD BALANCING ============== 1078.55 LDB: Largest compute 5788 load 0.017106 is 14.2% of average load 0.120661 LDB: Average compute 0.001359 is 1.1% of average load 0.120661 LDB: TIME 1078.55 LOAD: AVG 0.120661 MAX 0.173708 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.434 MB LDB: TIME 1078.55 LOAD: AVG 0.120661 MAX 0.173708 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.676 MB LDB: TIME 1078.55 LOAD: AVG 0.120661 MAX 0.173708 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.676 MB LDB: ============== END OF LOAD BALANCING =============== 1078.56 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1078.56 PRESSURE: 401000 -332.881 62.782 -70.9396 39.5481 -108.602 65.5694 22.0171 -41.5059 -339.764 GPRESSURE: 401000 -303.492 31.8304 -68.2383 100.785 -60.6257 72.6222 -89.3258 -38.304 -316.805 PRESSAVG: 401000 -41.9545 -13.8346 -6.7987 -34.1337 58.8179 12.1821 -8.31401 10.0533 -11.7632 GPRESSAVG: 401000 -42.1741 -14.1405 -7.04257 -33.6795 59.0532 12.0859 -7.8994 9.87083 -11.7766 TIMING: 401000 CPU: 1059.31, 0.00261109/step Wall: 1059.31, 0.00261109/step, 0.071805 hours remaining, 204.433594 MB of memory in use. ENERGY: 401000 639.6747 1907.0353 1893.0278 109.7409 -212312.4881 17740.7715 110.4586 0.0000 34352.0706 -155559.7087 297.3885 -189911.7793 -155466.9514 299.9047 -260.4158 -226.9741 562574.5927 1.7001 1.7008 PRESSURE: 402000 159.233 -118.99 19.1621 18.8225 -9.03157 -33.1894 156.632 -0.255514 175.798 GPRESSURE: 402000 197.497 -131.003 -23.2799 35.3781 42.9476 -71.3685 245.46 -48.3615 178.788 PRESSAVG: 402000 2.89209 11.5505 1.70084 15.9462 11.9067 -12.7851 24.7864 -32.7943 -4.22615 GPRESSAVG: 402000 3.26197 11.6725 2.0618 15.6675 11.8166 -12.9128 24.2415 -32.6478 -4.32318 TIMING: 402000 CPU: 1061.92, 0.00260676/step Wall: 1061.92, 0.00260676/step, 0.0709617 hours remaining, 204.445312 MB of memory in use. ENERGY: 402000 646.2207 1835.7434 1880.8319 113.5900 -212534.5583 18102.2532 133.5369 0.0000 34384.5778 -155437.8044 297.6699 -189822.3822 -155338.8304 299.6744 108.6665 139.7442 562630.4356 3.5242 3.5851 PRESSURE: 403000 -87.2857 -1.15402 -29.2756 -3.42504 71.772 27.2614 -112.622 67.1377 -60.0755 GPRESSURE: 403000 -40.1738 -7.21215 52.527 35.1926 84.879 80.0976 -85.8358 61.2314 -10.3333 PRESSAVG: 403000 -31.2386 -4.43112 -16.0729 -39.9854 -12.7085 20.8866 3.63966 19.7504 36.8904 GPRESSAVG: 403000 -31.621 -4.14122 -15.7109 -40.0508 -12.547 21.0112 3.2214 19.5399 37.0083 TIMING: 403000 CPU: 1064.51, 0.0025942/step Wall: 1064.51, 0.0025942/step, 0.0698992 hours remaining, 204.445312 MB of memory in use. ENERGY: 403000 628.8588 1866.5663 1867.3891 101.4066 -212805.0168 18146.3787 114.2324 0.0000 34707.2447 -155372.9401 300.4633 -190080.1849 -155286.6741 299.7958 -25.1964 11.4573 562572.3512 -2.3522 -2.3866 PRESSURE: 404000 -126.764 139.993 208.374 115.127 -276.528 -29.877 174.065 91.6103 -19.1058 GPRESSURE: 404000 -65.8172 128.242 147.314 72.8625 -280.737 -60.5653 162.378 135.026 36.0445 PRESSAVG: 404000 1.79341 7.36265 2.76113 28.6125 15.0647 34.8508 9.27549 15.3531 -20.1551 GPRESSAVG: 404000 2.02016 7.58832 2.48283 28.5056 15.007 34.8945 9.77664 15.6724 -20.2782 TIMING: 404000 CPU: 1067.1, 0.00258884/step Wall: 1067.1, 0.00258884/step, 0.0690357 hours remaining, 204.445312 MB of memory in use. ENERGY: 404000 642.0287 1861.8916 1876.4047 100.2424 -212609.3553 18029.0693 118.0577 0.0000 34847.5854 -155134.0756 301.6782 -189981.6610 -155036.7676 299.5048 -140.7992 -103.5032 564497.1688 -1.0990 -1.0837 LDB: ============= START OF LOAD BALANCING ============== 1088.68 LDB: ============== END OF LOAD BALANCING =============== 1088.69 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1088.69 LDB: ============= START OF LOAD BALANCING ============== 1088.95 LDB: Largest compute 5788 load 0.018598 is 15.4% of average load 0.120778 LDB: Average compute 0.001357 is 1.1% of average load 0.120778 LDB: TIME 1088.95 LOAD: AVG 0.120778 MAX 0.170483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.473 MB LDB: TIME 1088.95 LOAD: AVG 0.120778 MAX 0.170483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.676 MB LDB: TIME 1088.95 LOAD: AVG 0.120778 MAX 0.170483 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.676 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1088.95 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1088.96 PRESSURE: 405000 -93.8147 -86.5006 -182.203 -115.352 266.033 -101.89 -63.644 -38.6918 -20.0659 GPRESSURE: 405000 -67.089 -108.225 -149.646 -45.8044 320.79 -85.2184 -96.2554 -25.6951 8.68967 PRESSAVG: 405000 12.4893 13.1389 -37.8761 -22.478 -24.6953 -14.4406 -18.412 15.0003 1.54978 GPRESSAVG: 405000 12.439 13.2433 -37.3404 -21.979 -24.5358 -14.15 -18.7894 15.138 1.4267 TIMING: 405000 CPU: 1069.71, 0.00260803/step Wall: 1069.71, 0.00260803/step, 0.0688229 hours remaining, 204.472656 MB of memory in use. ENERGY: 405000 620.8175 1783.8035 1875.5774 99.0191 -212870.7222 18261.1474 119.7084 0.0000 34786.0510 -155324.5977 301.1455 -190110.6488 -155231.3625 300.4930 50.7174 87.4634 563721.7029 -3.5521 -3.5567 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 148.915 1.30598 157.862 -12.7896 184.194 -126.419 327.134 -201.22 197.964 GPRESSURE: 406000 209.244 4.6325 224.086 -34.6097 179.51 -99.164 284.471 -174.396 244.494 PRESSAVG: 406000 23.0277 15.0815 -1.81581 -3.87508 0.660883 1.54883 28.7364 -0.93046 1.21943 GPRESSAVG: 406000 23.0262 15.0117 -1.78584 -3.95573 0.668699 1.18581 28.5258 -0.633375 1.50962 TIMING: 406000 CPU: 1072.41, 0.00270358/step Wall: 1072.41, 0.00270358/step, 0.0705935 hours remaining, 204.675781 MB of memory in use. ENERGY: 406000 605.0918 1820.9143 1866.3024 103.7162 -213216.2783 18442.1138 106.9458 0.0000 34701.4006 -155569.7934 300.4127 -190271.1940 -155477.5208 299.4860 177.0241 211.0826 562505.3589 8.3027 8.4015 PRESSURE: 407000 -228.44 -73.4472 -33.1303 -44.6995 -75.7226 -15.0813 20.616 -113.148 65.1023 GPRESSURE: 407000 -115.126 -123.731 -13.1951 -19.9304 -44.9767 3.45377 52.7088 -135.203 36.4726 PRESSAVG: 407000 20.5074 31.9585 8.32685 -4.77101 -22.8742 3.04156 49.4896 -5.67013 -7.30971 GPRESSAVG: 407000 20.7379 31.6736 8.25192 -4.80217 -22.8233 3.56675 49.8705 -6.15491 -7.534 TIMING: 407000 CPU: 1075, 0.00259402/step Wall: 1075, 0.00259402/step, 0.0670121 hours remaining, 204.675781 MB of memory in use. ENERGY: 407000 648.5148 1843.3956 1868.5609 110.4283 -212972.6469 18084.7505 117.0525 0.0000 34402.0721 -155897.8722 297.8214 -190299.9443 -155807.9600 298.6157 -79.6869 -41.2102 561526.5924 -3.2255 -3.2065 PRESSURE: 408000 -135.005 -144.826 -119.044 -66.6683 22.3215 55.6002 -123.544 136.652 -50.3015 GPRESSURE: 408000 -119.904 -226.26 -38.9614 19.2452 72.1443 169.166 -134.875 46.2512 -16.8592 PRESSAVG: 408000 6.99543 -9.5176 -11.1659 6.42727 4.20594 13.6907 -0.715369 9.75916 2.87795 GPRESSAVG: 408000 7.04145 -9.2229 -11.835 5.98082 4.21289 13.6284 -0.319634 10.1564 2.93873 TIMING: 408000 CPU: 1077.6, 0.00259649/step Wall: 1077.6, 0.00259649/step, 0.0663547 hours remaining, 204.675781 MB of memory in use. ENERGY: 408000 629.1235 1855.1399 1873.2164 99.5175 -212602.9450 18004.3491 112.0782 0.0000 34505.4111 -155524.1094 298.7160 -190029.5204 -155426.9115 298.0035 -54.3281 -21.5396 563236.2226 4.6931 4.7310 LDB: ============= START OF LOAD BALANCING ============== 1099.19 LDB: ============== END OF LOAD BALANCING =============== 1099.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1099.19 LDB: ============= START OF LOAD BALANCING ============== 1099.45 LDB: Largest compute 5842 load 0.017931 is 14.9% of average load 0.120646 LDB: Average compute 0.001361 is 1.1% of average load 0.120646 LDB: TIME 1099.45 LOAD: AVG 0.120646 MAX 0.173063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.496 MB LDB: TIME 1099.45 LOAD: AVG 0.120646 MAX 0.173063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.699 MB LDB: TIME 1099.45 LOAD: AVG 0.120646 MAX 0.173063 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.699 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1099.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1099.46 PRESSURE: 409000 -62.5359 22.9033 33.8461 137.775 -49.2782 -65.863 95.9818 -91.2748 -15.2024 GPRESSURE: 409000 -17.7496 33.7747 -37.9815 37.0097 -38.9596 6.14343 162.822 -197.858 33.3946 PRESSAVG: 409000 -20.6701 6.60882 5.64505 -2.55764 45.7566 16.3504 16.3685 21.1965 0.688914 GPRESSAVG: 409000 -20.5955 6.17216 6.04397 -2.61936 45.4071 16.2542 15.9624 20.9356 0.911573 TIMING: 409000 CPU: 1080.21, 0.00260884/step Wall: 1080.21, 0.00260884/step, 0.0659456 hours remaining, 204.472656 MB of memory in use. ENERGY: 409000 612.8383 1844.0254 1873.4537 105.3959 -213036.3988 18329.0809 123.6244 0.0000 34476.4747 -155671.5055 298.4655 -190147.9802 -155583.8278 298.9137 -42.3388 -7.7716 564563.7586 8.5918 8.5744 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 410000 WRITING COORDINATES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 410000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 410000 -248.084 58.5234 -0.114921 105.893 -0.306549 -55.048 -111.161 65.3647 -116.284 GPRESSURE: 410000 -186.805 137.852 -5.72446 5.92261 -21.9103 3.68289 -189.841 33.1183 -62.0695 PRESSAVG: 410000 -22.5066 11.2921 -2.45541 17.0826 -4.65604 14.1584 32.083 27.1835 35.7402 GPRESSAVG: 410000 -22.8247 11.6958 -2.53306 17.2521 -4.39925 14.1223 31.9886 27.2669 35.5921 TIMING: 410000 CPU: 1085.05, 0.00484091/step Wall: 1085.05, 0.00484091/step, 0.121023 hours remaining, 204.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 410000 558.7069 1845.6709 1890.4218 111.4755 -212597.4455 17993.1423 113.8035 0.0000 34472.0503 -155612.1743 298.4272 -190084.2246 -155520.2516 298.5244 -121.5583 -90.2615 562440.4801 2.8592 2.7894 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 410000 PRESSURE: 411000 168.503 52.2712 51.3269 65.1347 -18.9606 -20.4646 -138.234 -35.352 313.282 GPRESSURE: 411000 233.995 0.404058 27.7958 144.462 18.0541 -61.5548 -198.864 -4.76652 306.086 PRESSAVG: 411000 -40.5529 29.1166 62.9391 18.2242 16.8137 22.7205 42.0711 28.1473 37.082 GPRESSAVG: 411000 -40.3982 28.8619 62.891 18.2175 16.8459 22.5233 42.4309 28.2117 37.0042 TIMING: 411000 CPU: 1087.66, 0.00261197/step Wall: 1087.66, 0.00261197/step, 0.0645738 hours remaining, 204.472656 MB of memory in use. ENERGY: 411000 593.6707 1849.4811 1879.7488 101.6593 -213071.9912 18437.4705 116.1156 0.0000 34479.3452 -155614.5001 298.4903 -190093.8453 -155525.7790 299.2434 154.2750 186.0452 563154.3121 4.4476 4.4840 PRESSURE: 412000 -13.819 88.7635 39.113 20.8008 -17.615 1.54897 111.025 124.205 -280.138 GPRESSURE: 412000 8.05532 154.801 90.6339 25.1713 -21.6932 -20.6923 66.9951 124.131 -185.149 PRESSAVG: 412000 -27.5231 5.54195 24.4363 7.18323 -27.9643 1.95016 12.4754 2.75444 49.1259 GPRESSAVG: 412000 -27.6404 5.60095 24.3445 7.49995 -27.9816 2.14055 12.4444 2.56007 49.3358 TIMING: 412000 CPU: 1090.26, 0.00259232/step Wall: 1090.26, 0.00259232/step, 0.0633679 hours remaining, 204.472656 MB of memory in use. ENERGY: 412000 614.9956 1865.9801 1849.9793 107.1983 -213353.9839 18282.2072 111.6830 0.0000 34580.6668 -155941.2736 299.3675 -190521.9404 -155839.8332 298.9820 -103.8574 -66.2624 563512.4163 -2.1205 -2.0954 LDB: ============= START OF LOAD BALANCING ============== 1111.84 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1111.84 LDB: =============== DONE WITH MIGRATION ================ 1111.84 LDB: ============= START OF LOAD BALANCING ============== 1112.1 LDB: Largest compute 5788 load 0.018579 is 15.4% of average load 0.120717 LDB: Average compute 0.001361 is 1.1% of average load 0.120717 LDB: TIME 1112.11 LOAD: AVG 0.120717 MAX 0.172131 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.473 MB LDB: TIME 1112.11 LOAD: AVG 0.120717 MAX 0.172131 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.605 MB LDB: TIME 1112.11 LOAD: AVG 0.120717 MAX 0.172131 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.605 MB LDB: ============== END OF LOAD BALANCING =============== 1112.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1112.11 PRESSURE: 413000 -5.79402 15.4749 -26.6244 -37.1535 151.677 82.017 -38.1671 116.149 26.0547 GPRESSURE: 413000 -12.9326 2.00264 -31.3633 -24.2453 197.939 87.3287 -66.5631 123.325 83.0374 PRESSAVG: 413000 -14.2375 -9.42621 -4.48615 -12.3241 5.72493 -36.5001 -19.7784 -15.656 11.7332 GPRESSAVG: 413000 -14.19 -9.36466 -4.1197 -12.2923 5.6826 -36.6282 -20.1866 -15.6728 11.6052 TIMING: 413000 CPU: 1092.87, 0.00261146/step Wall: 1092.87, 0.00261146/step, 0.0631102 hours remaining, 205.753906 MB of memory in use. ENERGY: 413000 622.9965 1911.7415 1874.1772 104.5041 -213145.5530 18153.0394 121.6370 0.0000 34422.4224 -155935.0349 297.9976 -190357.4573 -155840.5226 298.3862 57.3127 89.3480 561216.7336 1.0735 1.0326 PRESSURE: 414000 29.3504 -101.885 -272.934 -87.9691 -210.902 -58.3968 22.0555 -39.8683 -248.669 GPRESSURE: 414000 122.436 -145.112 -300.329 -29.9808 -187.244 -110.573 76.1375 20.7097 -267.363 PRESSAVG: 414000 -2.51385 -1.8182 -22.0121 -0.645905 -13.0765 -4.01006 2.42632 12.5372 10.5734 GPRESSAVG: 414000 -2.49329 -1.69695 -22.5646 -0.6878 -13.1544 -4.14527 2.44187 12.396 10.6046 TIMING: 414000 CPU: 1095.47, 0.00259942/step Wall: 1095.47, 0.00259942/step, 0.0620972 hours remaining, 205.859375 MB of memory in use. ENERGY: 414000 624.9475 1863.4698 1874.2075 111.6372 -213161.2546 18081.0994 127.5118 0.0000 34756.3638 -155722.0176 300.8885 -190478.3815 -155628.2207 298.3371 -143.4067 -110.7236 562357.1519 -1.6723 -1.6811 PRESSURE: 415000 -7.35948 -190.714 184.877 -190.615 132.436 190.413 -19.604 104.578 -24.2125 GPRESSURE: 415000 -20.9319 -225.867 180.847 -220.045 214.863 269.3 33.8086 63.4814 7.56175 PRESSAVG: 415000 -11.6892 -18.791 -23.7157 16.321 31.4854 -24.4222 -30.3357 -48.1517 10.667 GPRESSAVG: 415000 -11.7059 -18.8308 -23.6181 16.2047 31.7094 -24.3257 -30.5685 -47.8787 10.4993 TIMING: 415000 CPU: 1098.08, 0.00261004/step Wall: 1098.08, 0.00261004/step, 0.0616259 hours remaining, 205.859375 MB of memory in use. ENERGY: 415000 656.7703 1901.8916 1884.2853 105.0048 -213360.2257 18467.6294 124.5241 0.0000 34668.6764 -155551.4439 300.1294 -190220.1203 -155449.0728 298.8841 33.6214 67.1644 561033.9297 10.1544 10.1676 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 -224.283 -52.4652 -77.5694 63.309 6.21975 64.348 23.9741 128.788 293.33 GPRESSURE: 416000 -116.094 -9.71286 -70.9211 97.677 -29.9258 145.161 26.0383 99.0003 309.39 PRESSAVG: 416000 -11.6992 3.75399 24.8453 35.7908 17.2218 29.9418 27.2448 19.3067 7.31388 GPRESSAVG: 416000 -11.8369 3.54878 24.9773 36.0493 17.2453 30.1709 27.4755 19.3487 7.5638 TIMING: 416000 CPU: 1100.78, 0.00269953/step Wall: 1100.78, 0.00269953/step, 0.0629891 hours remaining, 205.859375 MB of memory in use. ENERGY: 416000 610.3036 1955.6909 1892.8551 119.0194 -212910.9531 18164.1526 104.9233 0.0000 34653.0359 -155410.9723 299.9940 -190064.0082 -155326.6958 299.3369 25.0888 54.4567 562697.1475 4.2788 4.3241 LDB: ============= START OF LOAD BALANCING ============== 1122.36 LDB: ============== END OF LOAD BALANCING =============== 1122.36 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1122.36 LDB: ============= START OF LOAD BALANCING ============== 1122.62 LDB: Largest compute 5788 load 0.018457 is 15.3% of average load 0.120662 LDB: Average compute 0.001362 is 1.1% of average load 0.120662 LDB: TIME 1122.63 LOAD: AVG 0.120662 MAX 0.169512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.984 MB LDB: TIME 1122.63 LOAD: AVG 0.120662 MAX 0.169512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.984 MB LDB: TIME 1122.63 LOAD: AVG 0.120662 MAX 0.169512 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.984 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1122.63 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1122.63 PRESSURE: 417000 15.6363 119.317 -305.588 83.3358 84.1876 -13.5747 -322.346 16.4929 -129.078 GPRESSURE: 417000 27.0336 123.014 -389.413 80.966 97.0911 -16.6514 -260.34 35.1938 -71.9507 PRESSAVG: 417000 24.2789 5.04416 -20.3547 9.98221 -10.907 -7.93414 -6.61321 -23.5929 -30.0498 GPRESSAVG: 417000 24.1798 5.5771 -20.4801 9.2836 -11.1033 -7.69997 -6.65439 -23.6869 -29.8371 TIMING: 417000 CPU: 1103.38, 0.00260599/step Wall: 1103.38, 0.00260599/step, 0.0600826 hours remaining, 204.472656 MB of memory in use. ENERGY: 417000 646.5439 1940.8909 1884.0756 98.2755 -212807.1620 17922.6689 128.3887 0.0000 34840.2854 -155346.0332 301.6150 -190186.3186 -155252.2822 300.1000 -9.7515 17.3913 561127.2276 -5.5593 -5.5868 PRESSURE: 418000 111.741 68.2925 -66.6684 129.352 127.911 -156.576 -67.5986 -72.4328 129.483 GPRESSURE: 418000 187.194 66.228 -129.88 142.743 180.364 -90.9158 25.6372 -83.0125 103.354 PRESSAVG: 418000 -8.04528 11.1077 -25.8691 -12.6427 9.62133 -1.21309 -17.3247 -1.68614 17.0723 GPRESSAVG: 418000 -7.77807 10.5626 -25.9634 -12.0809 9.77241 -1.51156 -17.217 -1.67512 16.8193 TIMING: 418000 CPU: 1105.98, 0.00259403/step Wall: 1105.98, 0.00259403/step, 0.0590862 hours remaining, 204.472656 MB of memory in use. ENERGY: 418000 635.6239 1890.2847 1883.1486 108.7724 -213504.9241 18387.8765 123.1431 0.0000 34760.0536 -155716.0213 300.9205 -190476.0749 -155621.5631 299.7452 123.0449 156.9707 560259.0258 6.2161 6.2712 PRESSURE: 419000 -144.114 25.8227 8.00221 -82.0265 100.031 78.4988 42.6619 55.8387 -19.7627 GPRESSURE: 419000 -111.521 9.09157 -46.5931 -79.7112 165.736 83.086 65.8352 87.6828 -23.6027 PRESSAVG: 419000 21.3443 29.0922 -3.29358 11.5539 -50.8784 37.6354 0.6696 36.9165 33.7961 GPRESSAVG: 419000 21.4048 28.8214 -3.40926 11.6737 -50.7412 37.851 0.549591 37.1441 33.9115 TIMING: 419000 CPU: 1108.58, 0.00260751/step Wall: 1108.58, 0.00260751/step, 0.0586689 hours remaining, 204.472656 MB of memory in use. ENERGY: 419000 620.2322 1872.7622 1871.2410 113.2765 -212834.8136 18154.7638 117.6376 0.0000 34752.4043 -155332.4959 300.8542 -190084.9003 -155243.0126 299.2134 -21.2817 10.2040 563095.9072 1.4207 1.5250 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 -123.191 107.053 132.13 113.252 11.9894 64.1378 122.784 82.7788 -155.172 GPRESSURE: 420000 -169.99 61.8892 126.931 171.714 98.2383 37.8415 122.48 85.9575 -96.6717 PRESSAVG: 420000 2.77797 -0.682534 31.5842 -16.7519 15.352 -11.0671 25.6803 9.6952 -38.2286 GPRESSAVG: 420000 2.78923 -0.617894 31.4961 -16.4024 15.2042 -11.4723 25.6502 10.078 -38.2024 TIMING: 420000 CPU: 1111.29, 0.00270281/step Wall: 1111.29, 0.00270281/step, 0.0600624 hours remaining, 204.472656 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 420000 630.2231 1889.3810 1876.7200 88.6453 -212282.0970 17934.4704 116.7885 0.0000 34517.0315 -155228.8373 298.8166 -189745.8688 -155136.4319 300.1198 -88.7912 -56.1410 563113.6733 -6.6995 -6.7363 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 420000 LDB: ============= START OF LOAD BALANCING ============== 1132.87 LDB: ============== END OF LOAD BALANCING =============== 1132.87 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1132.88 LDB: ============= START OF LOAD BALANCING ============== 1133.14 LDB: Largest compute 5788 load 0.018060 is 15.0% of average load 0.120787 LDB: Average compute 0.001365 is 1.1% of average load 0.120787 LDB: TIME 1133.14 LOAD: AVG 0.120787 MAX 0.170821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.473 MB LDB: TIME 1133.14 LOAD: AVG 0.120787 MAX 0.170821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.473 MB LDB: TIME 1133.14 LOAD: AVG 0.120787 MAX 0.170821 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.473 MB LDB: ============== END OF LOAD BALANCING =============== 1133.14 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1133.15 PRESSURE: 421000 535.781 112.95 93.2859 134.552 101.534 -82.3091 98.8759 -52.4272 192.427 GPRESSURE: 421000 554.05 101.601 208.224 147.436 126.866 -208.722 66.7436 -47.2243 246.132 PRESSAVG: 421000 12.2739 -4.17883 -13.0949 9.73846 -28.4304 2.98272 -58.3471 10.2704 45.2706 GPRESSAVG: 421000 12.0658 -3.55105 -13.1614 9.24666 -28.1454 3.26614 -58.1732 10.0255 45.025 TIMING: 421000 CPU: 1113.9, 0.0026148/step Wall: 1113.9, 0.0026148/step, 0.0573803 hours remaining, 204.675781 MB of memory in use. ENERGY: 421000 622.9640 1867.6247 1879.3816 103.9974 -213605.1484 18740.4243 110.5389 0.0000 34853.4898 -155426.7277 301.7293 -190280.2175 -155325.3398 300.3000 276.5806 309.0160 561029.9988 9.7047 9.6485 PRESSURE: 422000 -76.1642 189.017 3.32405 131.942 -12.6239 188.799 -52.5834 102.634 140.511 GPRESSURE: 422000 -41.0193 163.021 -22.3462 114.418 66.0362 174.738 -92.2803 113.587 131.089 PRESSAVG: 422000 0.855003 13.3677 2.51691 -31.3979 13.3182 18.8913 33.3928 15.6471 -7.50365 GPRESSAVG: 422000 0.625844 13.5542 2.57437 -31.6868 13.5239 19.3158 33.0716 15.4948 -7.49401 TIMING: 422000 CPU: 1116.5, 0.00259638/step Wall: 1116.5, 0.00259638/step, 0.0562549 hours remaining, 204.878906 MB of memory in use. ENERGY: 422000 599.9350 1887.4454 1874.7081 103.4406 -213034.2780 18188.3829 122.0130 0.0000 34814.4738 -155443.8792 301.3916 -190258.3531 -155353.2627 299.7292 17.2409 52.0354 562749.8037 2.2232 2.2186 PRESSURE: 423000 341.926 -76.6099 -51.2128 -123.92 95.2646 55.439 33.3742 -22.727 19.5873 GPRESSURE: 423000 364.553 -42.0689 109.214 -202.213 150.384 -97.6326 22.0365 79.4933 45.0645 PRESSAVG: 423000 -0.68258 -1.89259 0.410029 -29.9141 -16.134 23.0142 -23.8922 16.7434 27.1279 GPRESSAVG: 423000 -0.56615 -1.77704 0.476988 -29.8821 -16.4514 22.8659 -23.9121 16.8164 26.9309 TIMING: 423000 CPU: 1119.09, 0.00259616/step Wall: 1119.09, 0.00259616/step, 0.055529 hours remaining, 204.878906 MB of memory in use. ENERGY: 423000 616.5985 1874.0018 1870.1204 105.7454 -212745.3411 18257.4746 122.2578 0.0000 34839.0173 -155060.1252 301.6040 -189899.1425 -154961.8686 300.0350 152.2594 186.6673 562570.4940 3.4371 3.3045 PRESSURE: 424000 126.574 42.5083 -4.31748 148.657 -208.433 -69.589 28.6432 -132.368 218.1 GPRESSURE: 424000 155.662 90.3464 126.665 157.883 -143.427 -20.0268 24.4668 -178.92 209.001 PRESSAVG: 424000 0.311039 -6.28897 20.8977 -24.0972 -9.26296 -29.0301 -8.708 -28.1084 8.25369 GPRESSAVG: 424000 0.36611 -6.21906 20.6788 -23.8 -9.38398 -28.8255 -8.51984 -27.8691 8.52236 TIMING: 424000 CPU: 1121.7, 0.00260476/step Wall: 1121.7, 0.00260476/step, 0.0549893 hours remaining, 204.878906 MB of memory in use. ENERGY: 424000 635.9718 1834.5674 1873.3619 115.4344 -212829.4844 18203.5490 122.1194 0.0000 34688.4186 -155356.0618 300.3003 -190044.4804 -155268.4722 299.6013 45.4136 73.7454 563095.2311 -0.2327 -0.1652 LDB: ============= START OF LOAD BALANCING ============== 1143.28 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1143.28 LDB: =============== DONE WITH MIGRATION ================ 1143.29 LDB: ============= START OF LOAD BALANCING ============== 1143.55 LDB: Largest compute 5788 load 0.018657 is 15.5% of average load 0.120561 LDB: Average compute 0.001361 is 1.1% of average load 0.120561 LDB: TIME 1143.55 LOAD: AVG 0.120561 MAX 0.170417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.676 MB LDB: TIME 1143.55 LOAD: AVG 0.120561 MAX 0.170417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.676 MB LDB: TIME 1143.55 LOAD: AVG 0.120561 MAX 0.170417 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.676 MB LDB: ============== END OF LOAD BALANCING =============== 1143.55 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1143.56 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 425000 WRITING COORDINATES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART COORDINATES PRESSURE: 425000 -25.9627 14.2444 23.8548 -66.5383 122.803 93.4411 -57.1123 148.063 -52.2483 GPRESSURE: 425000 8.31736 20.2571 -54.5864 58.7803 177.503 83.6499 -3.32357 148.969 -28.3771 PRESSAVG: 425000 23.4901 -7.51716 20.3751 26.5068 -19.9664 0.207638 44.1035 -18.3819 23.3085 GPRESSAVG: 425000 23.35 -7.68987 20.592 26.6427 -19.8489 0.0772697 44.3584 -18.5305 23.165 TIMING: 425000 CPU: 1124.46, 0.00276227/step Wall: 1124.46, 0.00276227/step, 0.0575473 hours remaining, 205.000000 MB of memory in use. ENERGY: 425000 624.6351 1824.3881 1873.8794 111.3921 -212666.7027 18141.3066 115.8834 0.0000 34585.8365 -155389.3814 299.4122 -189975.2178 -155289.9510 299.7278 14.8639 52.4811 562922.0108 8.9441 8.8887 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 425000 WRITING VELOCITIES TO RESTART FILE AT STEP 425000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 426000 -224.633 -183.03 -135.375 -86.8626 -176.835 -4.83283 -174.941 -26.2397 34.1832 GPRESSURE: 426000 -198.4 -149.332 -83.9058 -96.3194 -123.122 2.34991 -181.612 -20.3343 57.6339 PRESSAVG: 426000 -3.61245 1.61976 -29.2336 -28.0869 5.88981 1.33535 -74.2837 -7.29094 2.85566 GPRESSAVG: 426000 -3.49728 1.6191 -29.2968 -28.0678 5.99033 1.47714 -74.2294 -7.59603 2.63106 TIMING: 426000 CPU: 1127.07, 0.00260477/step Wall: 1127.07, 0.00260477/step, 0.0535425 hours remaining, 205.066406 MB of memory in use. ENERGY: 426000 627.0237 1827.7087 1893.4408 105.7682 -212773.1734 17954.3012 117.9271 0.0000 34450.3375 -155796.6663 298.2392 -190247.0038 -155692.2910 299.7734 -122.4285 -87.9628 562292.9226 1.7110 1.7080 PRESSURE: 427000 197.047 62.7093 -32.4951 -14.7914 -109.905 -149.572 -35.2057 -191.626 -183.95 GPRESSURE: 427000 218.721 -4.92319 -0.0254799 -43.334 -119.222 -189.185 -97.8391 -232.827 -99.7414 PRESSAVG: 427000 -10.8783 -21.2943 -13.0369 -51.0742 -29.6917 30.4976 -25.4643 36.275 38.7532 GPRESSAVG: 427000 -10.9763 -20.9412 -12.7579 -51.2032 -29.4254 30.4245 -25.8561 36.558 38.7194 TIMING: 427000 CPU: 1129.66, 0.00259005/step Wall: 1129.66, 0.00259005/step, 0.0525204 hours remaining, 205.066406 MB of memory in use. ENERGY: 427000 648.7770 1813.7381 1877.7200 107.7270 -213117.2664 18228.1691 119.1317 0.0000 34650.9557 -155671.0477 299.9760 -190322.0034 -155574.9094 298.6067 -32.2697 -0.0809 561718.9961 -0.6056 -0.5608 PRESSURE: 428000 180.125 31.4443 30.7652 148.278 195.001 -87.8076 -41.5288 -67.5455 -56.6766 GPRESSURE: 428000 193.227 106.255 7.65485 155.496 150.9 -83.6399 5.66414 -39.9028 77.7385 PRESSAVG: 428000 -11.5591 -17.0491 -22.5873 -42.8731 1.47083 11.5478 6.58651 13.6192 15.6744 GPRESSAVG: 428000 -11.522 -16.9321 -22.8953 -42.7149 1.30876 11.6505 7.25785 13.3826 16.0119 TIMING: 428000 CPU: 1132.25, 0.00259922/step Wall: 1132.25, 0.00259922/step, 0.0519843 hours remaining, 205.066406 MB of memory in use. ENERGY: 428000 613.9399 1842.8797 1867.8782 110.9796 -212840.9964 18323.4498 116.1402 0.0000 34515.0452 -155450.6837 298.7994 -189965.7289 -155364.2265 299.5026 106.1499 140.6217 561491.5092 1.8621 1.9329 LDB: ============= START OF LOAD BALANCING ============== 1153.84 LDB: ============== END OF LOAD BALANCING =============== 1153.84 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1153.84 LDB: ============= START OF LOAD BALANCING ============== 1154.11 LDB: Largest compute 5788 load 0.017499 is 14.5% of average load 0.120715 LDB: Average compute 0.001362 is 1.1% of average load 0.120715 LDB: TIME 1154.11 LOAD: AVG 0.120715 MAX 0.170802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.773 MB LDB: TIME 1154.11 LOAD: AVG 0.120715 MAX 0.170802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.773 MB LDB: TIME 1154.11 LOAD: AVG 0.120715 MAX 0.170802 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.773 MB LDB: ============== END OF LOAD BALANCING =============== 1154.11 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1154.12 PRESSURE: 429000 -24.9246 -91.7799 59.1774 -102.011 -82.2547 -82.2085 117.754 -38.3284 -166.998 GPRESSURE: 429000 24.0312 -113.201 91.8927 -107.904 -42.4079 -91.9197 52.8234 -52.3687 -145.05 PRESSAVG: 429000 -6.41246 -1.55483 4.98536 11.5905 36.0455 26.7973 2.00188 -8.46421 -25.1301 GPRESSAVG: 429000 -6.2328 -2.04103 5.03064 11.645 36.2774 26.5128 1.89503 -8.13772 -25.5951 TIMING: 429000 CPU: 1134.87, 0.00261202/step Wall: 1134.87, 0.00261202/step, 0.0515149 hours remaining, 205.312500 MB of memory in use. ENERGY: 429000 636.7712 1858.1703 1888.3143 95.0612 -213155.4792 18269.1411 126.8978 0.0000 34679.3136 -155601.8098 300.2215 -190281.1234 -155511.4586 299.5364 -91.3925 -54.4756 561015.3096 1.5010 1.4832 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 36.559 101.71 -67.4224 87.9035 -97.5798 -117.444 73.0416 -155.715 -220.334 GPRESSURE: 430000 41.8432 137.776 -163.491 127.707 -45.6901 -65.6057 140.579 -184.716 -168.074 PRESSAVG: 430000 43.92 21.6339 -20.5653 -5.63724 -6.45626 1.97573 46.9441 3.53307 -37.2524 GPRESSAVG: 430000 43.606 22.2927 -20.4318 -6.2362 -6.44161 2.16563 46.6184 3.21013 -37.3047 TIMING: 430000 CPU: 1137.66, 0.00279625/step Wall: 1137.66, 0.00279625/step, 0.0543715 hours remaining, 205.312500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 430000 681.1629 1837.8670 1876.6341 109.4801 -212691.3943 18074.4630 119.8966 0.0000 34432.5547 -155559.3360 298.0853 -189991.8907 -155468.0989 299.4116 -93.7849 -57.3069 563338.1459 0.0705 -0.0468 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 430000 PRESSURE: 431000 137.209 -49.9945 8.33716 -93.0035 -64.2416 52.7865 159.514 78.9765 5.00779 GPRESSURE: 431000 153.905 23.6692 -21.9774 -150.832 -56.6485 90.6512 201.019 59.7783 70.263 PRESSAVG: 431000 21.8762 20.9334 1.29481 29.1728 -1.44238 39.0919 45.7137 36.3671 -28.9925 GPRESSAVG: 431000 21.9622 20.6688 1.14799 29.4298 -1.71658 39.4605 45.8154 36.0721 -28.6676 TIMING: 431000 CPU: 1140.28, 0.00261353/step Wall: 1140.28, 0.00261353/step, 0.0500927 hours remaining, 205.312500 MB of memory in use. ENERGY: 431000 616.8998 1895.4021 1897.4030 116.4157 -212786.6289 18180.6128 116.7608 0.0000 34457.5553 -155505.5796 298.3017 -189963.1348 -155412.5977 299.4042 25.9919 55.8397 562186.0477 -2.8529 -2.8073 PRESSURE: 432000 -218.377 181.181 89.9698 81.5761 -101.571 216.414 13.7354 144.338 6.08205 GPRESSURE: 432000 -227.474 37.6352 100.596 134.871 -38.7052 157.62 -37.5939 126.032 62.7528 PRESSAVG: 432000 -0.0872976 2.21344 4.54421 30.3716 3.67341 -6.96454 20.3764 11.9768 15.7762 GPRESSAVG: 432000 -0.21 2.18237 4.48832 30.422 3.84657 -7.52901 20.2503 11.7646 15.6223 TIMING: 432000 CPU: 1142.88, 0.00259972/step Wall: 1142.88, 0.00259972/step, 0.0491057 hours remaining, 205.312500 MB of memory in use. ENERGY: 432000 626.1060 1848.4129 1873.2642 108.0655 -212675.7093 17907.8946 112.3299 0.0000 34378.9076 -155820.7286 297.6208 -190199.6363 -155729.4952 299.1833 -104.6222 -67.8088 560821.5023 6.4541 6.4196 LDB: ============= START OF LOAD BALANCING ============== 1164.46 LDB: ============== END OF LOAD BALANCING =============== 1164.46 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1164.47 LDB: ============= START OF LOAD BALANCING ============== 1164.73 LDB: Largest compute 5788 load 0.018299 is 15.2% of average load 0.120556 LDB: Average compute 0.001360 is 1.1% of average load 0.120556 LDB: TIME 1164.73 LOAD: AVG 0.120556 MAX 0.172254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.781 MB LDB: TIME 1164.73 LOAD: AVG 0.120556 MAX 0.172254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.781 MB LDB: TIME 1164.73 LOAD: AVG 0.120556 MAX 0.172254 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.781 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1164.73 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1164.74 PRESSURE: 433000 -151.431 -9.73901 -158.697 -90.2822 131.253 81.9299 -76.3863 23.3778 -202.519 GPRESSURE: 433000 -25.067 42.4106 -162.217 -107.043 124.78 16.4958 -173.724 30.8491 -221.096 PRESSAVG: 433000 -11.7465 -21.9011 -27.293 -46.9882 42.115 17.8828 7.10265 -6.08027 -17.5935 GPRESSAVG: 433000 -11.874 -21.726 -26.8325 -46.8415 41.8502 18.0501 6.72875 -5.47275 -17.2068 TIMING: 433000 CPU: 1145.49, 0.00261807/step Wall: 1145.49, 0.00261807/step, 0.0487253 hours remaining, 204.976562 MB of memory in use. ENERGY: 433000 649.6559 1856.0755 1864.8653 99.8253 -212776.7013 18125.0439 113.9691 0.0000 34471.8917 -155595.3747 298.4258 -190067.2664 -155504.3626 299.2634 -74.2323 -40.4609 564150.4346 4.2583 4.2565 PRESSURE: 434000 -62.9794 50.9261 -23.9006 11.2279 -322.637 1.80348 68.0522 80.7478 -390.722 GPRESSURE: 434000 19.9101 95.8212 -52.4667 0.442419 -282.858 23.7985 128.527 123.742 -410.52 PRESSAVG: 434000 5.62859 -9.10013 8.84378 19.3254 -20.7934 26.4171 22.7955 36.8964 14.9037 GPRESSAVG: 434000 5.79328 -9.29688 9.15844 19.2775 -20.4591 26.3984 22.9661 36.5157 14.6044 TIMING: 434000 CPU: 1148.09, 0.00259338/step Wall: 1148.09, 0.00259338/step, 0.0475452 hours remaining, 205.167969 MB of memory in use. ENERGY: 434000 635.8745 1829.4006 1880.4518 101.6267 -212840.9745 18124.9568 115.8517 0.0000 34662.1760 -155490.6365 300.0731 -190152.8125 -155397.7735 299.3175 -258.7794 -224.4894 562891.8958 -0.0870 -0.0205 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: 435000 -185.711 4.60102 -143.589 79.1576 -79.0127 -83.6351 -233.205 -84.5389 99.2337 GPRESSURE: 435000 -153.428 -4.82028 -153.939 43.0412 -35.2601 -131.918 -212.826 -18.1101 116.692 PRESSAVG: 435000 -5.41861 3.87892 -7.06831 23.9102 27.4836 -1.23689 -47.2815 16.8709 -25.8172 GPRESSAVG: 435000 -5.59774 4.17589 -8.04238 23.7846 27.5569 -1.65572 -46.7826 17.2665 -25.7406 TIMING: 435000 CPU: 1150.8, 0.00270828/step Wall: 1150.8, 0.00270828/step, 0.0488996 hours remaining, 205.167969 MB of memory in use. ENERGY: 435000 638.7442 1832.6166 1872.1891 104.2491 -212992.2142 18307.7427 116.8041 0.0000 34432.4761 -155687.3922 298.0846 -190119.8683 -155598.4416 299.4443 -55.1634 -23.9986 563127.3216 -1.2507 -1.2605 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 435000 PRESSURE: 436000 -424.217 18.655 -72.1689 58.7296 -178.543 201.254 13.6327 193.976 -226.422 GPRESSURE: 436000 -399.268 -7.14977 -128.277 127.156 -122.032 104.38 19.6313 187.719 -199.475 PRESSAVG: 436000 8.62446 13.1514 -1.79342 19.1999 -3.62362 10.1672 20.0858 -7.13035 -13.2095 GPRESSAVG: 436000 8.61921 12.7226 -1.66306 19.2876 -3.6097 10.4125 19.6719 -6.95858 -13.2114 TIMING: 436000 CPU: 1153.4, 0.00260605/step Wall: 1153.4, 0.00260605/step, 0.0463298 hours remaining, 205.167969 MB of memory in use. ENERGY: 436000 668.9559 1883.4746 1901.3597 110.9682 -212960.1923 18076.0294 126.5597 0.0000 34478.2675 -155714.5772 298.4810 -190192.8448 -155619.3897 299.0390 -276.3941 -240.2581 562236.9038 -2.7362 -2.7340 LDB: ============= START OF LOAD BALANCING ============== 1174.99 LDB: ============== END OF LOAD BALANCING =============== 1174.99 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1174.99 LDB: ============= START OF LOAD BALANCING ============== 1175.25 LDB: Largest compute 5841 load 0.017865 is 14.8% of average load 0.120638 LDB: Average compute 0.001363 is 1.1% of average load 0.120638 LDB: TIME 1175.26 LOAD: AVG 0.120638 MAX 0.171697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.473 MB LDB: TIME 1175.26 LOAD: AVG 0.120638 MAX 0.171697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.473 MB LDB: TIME 1175.26 LOAD: AVG 0.120638 MAX 0.171697 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.473 MB LDB: ============== END OF LOAD BALANCING =============== 1175.26 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1175.26 PRESSURE: 437000 -57.7072 -121.639 -19.6931 -69.3183 -212.283 -4.18002 -18.6719 46.8901 -47.9519 GPRESSURE: 437000 -36.3888 -179.427 62.2077 -127.128 -190.058 57.4276 -75.6368 8.98523 8.35282 PRESSAVG: 437000 -1.5279 -28.5259 -29.6909 -23.1911 3.56984 0.571011 -16.6755 -0.244134 11.346 GPRESSAVG: 437000 -1.50668 -28.5701 -29.8409 -23.1899 3.4726 0.543078 -16.4458 -0.570308 11.1412 TIMING: 437000 CPU: 1156.01, 0.00260802/step Wall: 1156.01, 0.00260802/step, 0.0456404 hours remaining, 205.187500 MB of memory in use. ENERGY: 437000 668.3883 1834.4582 1888.2241 111.0943 -213114.9588 18144.9076 113.7271 0.0000 34772.2519 -155581.9072 301.0261 -190354.1592 -155492.3317 299.1402 -105.9808 -72.6978 561594.8210 4.4627 4.3690 PRESSURE: 438000 -102.246 -128.191 -71.7754 -84.9539 49.1825 16.2129 -97.8061 -19.3231 110.615 GPRESSURE: 438000 -113.608 -195.247 -63.5142 -16.8947 88.7169 49.6958 -98.0508 -74.5643 179.456 PRESSAVG: 438000 28.1073 -55.0686 17.6992 -29.2685 -48.3191 15.1467 30.8579 20.2296 16.0674 GPRESSAVG: 438000 27.8497 -54.866 17.679 -29.488 -48.6224 15.5841 30.7033 19.9657 16.2585 TIMING: 438000 CPU: 1158.61, 0.00260147/step Wall: 1158.61, 0.00260147/step, 0.0448032 hours remaining, 205.187500 MB of memory in use. ENERGY: 438000 645.8967 1881.6281 1877.8345 104.9593 -212807.8827 18095.8237 115.9099 0.0000 34537.9241 -155547.9065 298.9975 -190085.8306 -155457.3128 299.4938 19.1837 51.5215 560713.9942 -1.3815 -1.5048 PRESSURE: 439000 -84.5878 -4.79239 97.6485 89.654 -20.4272 119.352 47.953 -21.1492 -111.11 GPRESSURE: 439000 -19.5491 -141.223 103.466 144.525 2.48931 10.191 58.2529 36.1249 -112.014 PRESSAVG: 439000 -18.3052 -3.84937 15.2365 28.4201 -1.12657 1.78535 10.5176 -0.533046 16.2254 GPRESSAVG: 439000 -17.9481 -3.59011 15.6112 28.2834 -0.900867 1.9308 10.4399 -0.47854 15.7439 TIMING: 439000 CPU: 1161.21, 0.00259865/step Wall: 1161.21, 0.00259865/step, 0.0440326 hours remaining, 205.187500 MB of memory in use. ENERGY: 439000 652.3067 1844.9727 1876.8258 102.7008 -212755.5050 18141.4197 118.8462 0.0000 34470.6604 -155547.7724 298.4152 -190018.4328 -155455.5237 299.4790 -72.0416 -43.0247 562602.2626 -1.0688 -1.0350 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 PRESSURE: 440000 -76.8581 -27.0934 -110.33 -3.06218 -356.236 78.4198 -170.214 58.2888 -168.435 GPRESSURE: 440000 -3.38139 25.8479 -112.868 -63.1914 -265.083 49.6898 -116.822 94.7431 -238.295 PRESSAVG: 440000 44.5698 3.84359 -22.5617 -6.66007 -20.0236 -16.4139 -12.3553 -6.22658 -21.0632 GPRESSAVG: 440000 44.4988 3.79539 -22.5916 -6.56873 -20.2274 -16.1198 -12.3032 -6.35378 -20.9394 TIMING: 440000 CPU: 1163.83, 0.00261722/step Wall: 1163.83, 0.00261722/step, 0.0436203 hours remaining, 205.187500 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 440000 645.9391 1902.5110 1858.4711 99.3575 -212690.1117 17888.3738 102.8087 0.0000 34405.4497 -155787.2008 297.8506 -190192.6505 -155689.5621 299.2005 -200.5099 -168.9197 561727.2192 1.1610 1.1106 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 440000 LDB: ============= START OF LOAD BALANCING ============== 1185.43 LDB: ============== END OF LOAD BALANCING =============== 1185.43 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1185.43 LDB: ============= START OF LOAD BALANCING ============== 1185.69 LDB: Largest compute 5788 load 0.018137 is 15.0% of average load 0.120603 LDB: Average compute 0.001363 is 1.1% of average load 0.120603 LDB: TIME 1185.69 LOAD: AVG 0.120603 MAX 0.171732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.242 MB LDB: TIME 1185.69 LOAD: AVG 0.120603 MAX 0.171732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.402 MB LDB: TIME 1185.69 LOAD: AVG 0.120603 MAX 0.171732 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.402 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1185.69 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1185.7 PRESSURE: 441000 -240.759 143.807 -118.753 16.9825 -198.501 115.31 -20.1891 58.437 -112.446 GPRESSURE: 441000 -215.694 179.685 -126.881 -5.21702 -98.9015 53.1686 21.0918 132.988 -133.605 PRESSAVG: 441000 -51.5845 6.73383 -39.5605 -18.4751 5.95175 -26.3416 -55.5584 -5.04088 42.2824 GPRESSAVG: 441000 -51.6351 6.47371 -39.879 -18.1557 5.9919 -26.7119 -55.1986 -4.73071 42.2445 TIMING: 441000 CPU: 1166.45, 0.00262405/step Wall: 1166.45, 0.00262405/step, 0.0430052 hours remaining, 205.187500 MB of memory in use. ENERGY: 441000 591.6757 1759.2264 1885.2525 102.7741 -212514.4489 17854.0902 115.8415 0.0000 34729.0553 -155476.5332 300.6521 -190205.5885 -155378.7249 298.7234 -183.9021 -149.4002 563608.8722 -1.1168 -1.1329 PRESSURE: 442000 -54.4612 79.9347 89.1767 181.205 -131.909 -196.631 239.813 -135.904 -0.290703 GPRESSURE: 442000 -37.6715 -34.192 118.091 230.426 -57.4761 -161.209 277.031 -132.577 -4.53939 PRESSAVG: 442000 18.8315 -17.4311 -13.3041 -48.1164 -42.1163 -38.7443 -40.6623 -17.2462 25.4192 GPRESSAVG: 442000 18.6641 -17.4372 -12.7336 -48.1793 -42.056 -38.6013 -41.4114 -17.6484 25.455 TIMING: 442000 CPU: 1169.05, 0.00259611/step Wall: 1169.05, 0.00259611/step, 0.0418263 hours remaining, 205.187500 MB of memory in use. ENERGY: 442000 624.7505 1854.6074 1867.4887 121.5783 -212797.2309 18089.2046 124.8193 0.0000 34626.3066 -155488.4754 299.7626 -190114.7821 -155392.8352 299.4556 -62.2202 -33.2290 563340.6121 0.7115 0.6877 PRESSURE: 443000 -53.6863 -140.63 130.164 -106.596 -163.081 -55.2714 176.242 -79.4233 218.166 GPRESSURE: 443000 -83.2789 -151.714 70.7685 -61.1631 -73.3223 -109.081 164.143 -65.3942 269.805 PRESSAVG: 443000 51.5241 -12.7229 -1.54616 -5.5633 -45.3126 -9.16247 27.3216 16.1245 -6.78338 GPRESSAVG: 443000 51.6846 -12.5781 -1.80444 -5.59811 -45.1491 -9.34306 27.4355 15.8986 -6.97545 TIMING: 443000 CPU: 1171.64, 0.00258974/step Wall: 1171.64, 0.00258974/step, 0.0410042 hours remaining, 205.187500 MB of memory in use. ENERGY: 443000 628.7557 1834.3582 1877.9004 122.2068 -213114.2206 18262.9504 121.1323 0.0000 34723.2261 -155543.6906 300.6016 -190266.9167 -155443.3722 299.5217 0.4661 37.7346 562189.4305 -0.1906 -0.1467 PRESSURE: 444000 -95.945 -18.8152 60.8776 -104.036 -274.993 -10.1704 113.598 8.15162 -85.2076 GPRESSURE: 444000 -52.9878 -9.15018 52.3504 -145.553 -248.332 -12.8039 9.30878 16.2603 -65.9778 PRESSAVG: 444000 -30.1697 24.8058 -42.9305 7.28706 8.70181 -15.3447 -42.8136 -8.09211 16.4268 GPRESSAVG: 444000 -30.1041 24.84 -42.8233 7.52748 8.59266 -15.547 -42.68 -7.74445 16.5825 TIMING: 444000 CPU: 1174.23, 0.00259212/step Wall: 1174.23, 0.00259212/step, 0.0403219 hours remaining, 205.187500 MB of memory in use. ENERGY: 444000 647.3615 1902.6524 1845.2735 112.0692 -212625.0677 17915.9707 118.1502 0.0000 34753.6522 -155329.9379 300.8650 -190083.5901 -155230.8964 299.4023 -152.0485 -122.4326 562035.3132 -1.6804 -1.6430 LDB: ============= START OF LOAD BALANCING ============== 1195.81 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1195.82 LDB: =============== DONE WITH MIGRATION ================ 1195.82 LDB: ============= START OF LOAD BALANCING ============== 1196.08 LDB: Largest compute 5841 load 0.018337 is 15.2% of average load 0.120629 LDB: Average compute 0.001362 is 1.1% of average load 0.120629 LDB: TIME 1196.08 LOAD: AVG 0.120629 MAX 0.171724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.984 MB LDB: TIME 1196.08 LOAD: AVG 0.120629 MAX 0.171724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.984 MB LDB: TIME 1196.08 LOAD: AVG 0.120629 MAX 0.171724 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.984 MB LDB: ============== END OF LOAD BALANCING =============== 1196.08 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1196.09 PRESSURE: 445000 -29.9193 78.674 7.74287 16.6031 -119.129 -108.935 40.4561 -56.3365 -259.394 GPRESSURE: 445000 -7.15985 82.2885 105.95 -52.4118 -59.2926 -171.808 19.1028 -84.728 -225.319 PRESSAVG: 445000 1.75055 15.2051 -17.0107 -1.66329 6.42867 -38.3106 15.0223 -32.9627 -1.65599 GPRESSAVG: 445000 1.91743 15.3296 -17.3758 -2.13385 6.25398 -37.591 15.5021 -33.3819 -1.59047 TIMING: 445000 CPU: 1176.84, 0.00260987/step Wall: 1176.84, 0.00260987/step, 0.039873 hours remaining, 205.292969 MB of memory in use. ENERGY: 445000 607.2760 1852.1491 1875.9767 85.3363 -212304.7981 17927.2710 109.3564 0.0000 34380.3881 -155467.0444 297.6337 -189847.4325 -155374.9612 299.8082 -136.1474 -97.2572 562234.3570 2.1744 2.1936 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 -254.446 90.0987 -3.64853 81.8091 -22.7328 140.408 1.12595 115.561 136.435 GPRESSURE: 446000 -170.617 51.6144 -4.32845 71.8789 -16.3925 90.5592 -44.2718 78.5181 147.447 PRESSAVG: 446000 5.89341 -34.8344 -29.5555 -36.4968 -3.44526 -1.47939 -24.1344 26.6189 1.28366 GPRESSAVG: 446000 5.77107 -34.8066 -29.7439 -36.4496 -3.16228 -1.79206 -24.1778 27.5433 1.0614 TIMING: 446000 CPU: 1179.7, 0.00285773/step Wall: 1179.7, 0.00285773/step, 0.042866 hours remaining, 205.351562 MB of memory in use. ENERGY: 446000 607.4538 1831.9605 1878.3064 97.2006 -212704.1257 18096.5736 124.8950 0.0000 34519.7523 -155547.9835 298.8401 -190067.7359 -155460.2540 299.3323 -46.9148 -13.1875 561665.8496 1.2439 1.2234 PRESSURE: 447000 132.505 -25.9268 -183.798 -133.815 94.9764 -8.32517 -89.7416 9.49172 -353.766 GPRESSURE: 447000 164.093 -31.9292 -302.414 -87.4478 176.633 2.28896 -55.1585 2.74489 -357.195 PRESSAVG: 447000 -25.0383 4.61686 -6.32526 -7.09937 12.6015 5.26098 44.8146 19.627 26.3075 GPRESSAVG: 447000 -25.1252 4.38199 -6.06013 -7.32893 12.4748 5.2479 44.7346 19.3175 26.2572 TIMING: 447000 CPU: 1182.29, 0.00259543/step Wall: 1182.29, 0.00259543/step, 0.0382106 hours remaining, 205.351562 MB of memory in use. ENERGY: 447000 638.6155 1853.0444 1870.5811 105.2081 -212943.3747 18127.7281 120.6908 0.0000 34499.7776 -155727.7291 298.6672 -190227.5066 -155633.9403 299.3679 -42.0949 -5.4897 562265.5236 4.6236 4.5356 PRESSURE: 448000 170.796 237.173 -22.3832 329.191 45.4294 -102.043 -8.9835 -103.259 172.159 GPRESSURE: 448000 172.758 246.327 -56.6409 299.816 104.945 -39.2178 8.40731 -137.942 205.448 PRESSAVG: 448000 24.0465 25.26 -25.3986 7.6856 29.1885 -25.939 -27.8669 -49.4763 -25.1048 GPRESSAVG: 448000 24.0328 25.2675 -25.9656 7.72124 29.6481 -25.5854 -27.8488 -49.551 -25.3655 TIMING: 448000 CPU: 1184.89, 0.002598/step Wall: 1184.89, 0.002598/step, 0.0375266 hours remaining, 205.351562 MB of memory in use. ENERGY: 448000 582.7444 1913.7269 1876.4806 88.8454 -212907.2274 18152.7754 136.9579 0.0000 34436.5613 -155719.1355 298.1200 -190155.6968 -155620.6649 298.7221 129.4612 161.0506 561645.6038 9.3767 9.4385 LDB: ============= START OF LOAD BALANCING ============== 1206.48 LDB: ============== END OF LOAD BALANCING =============== 1206.48 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1206.48 LDB: ============= START OF LOAD BALANCING ============== 1206.74 LDB: Largest compute 5788 load 0.017949 is 14.9% of average load 0.120627 LDB: Average compute 0.001363 is 1.1% of average load 0.120627 LDB: TIME 1206.74 LOAD: AVG 0.120627 MAX 0.171736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 205.121 MB LDB: TIME 1206.74 LOAD: AVG 0.120627 MAX 0.171736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.125 MB LDB: TIME 1206.74 LOAD: AVG 0.120627 MAX 0.171736 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.125 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1206.74 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1206.75 PRESSURE: 449000 34.1691 50.0466 38.9038 128.485 338.982 113.941 55.7758 174.412 166.423 GPRESSURE: 449000 76.5446 -7.03347 -47.2026 153.824 372.31 162.874 64.1025 166.413 205.018 PRESSAVG: 449000 -10.152 15.6468 -5.2317 14.8723 8.84252 -12.8788 5.65841 -9.24996 13.902 GPRESSAVG: 449000 -9.99213 15.5499 -5.09985 14.8869 8.63732 -12.9522 5.74795 -9.03881 14.0526 TIMING: 449000 CPU: 1187.49, 0.00260096/step Wall: 1187.49, 0.00260096/step, 0.0368469 hours remaining, 206.054688 MB of memory in use. ENERGY: 449000 608.1888 1824.0810 1884.4182 115.5984 -213349.7838 18523.3357 121.3054 0.0000 34680.6893 -155592.1671 300.2334 -190272.8564 -155497.6393 299.1820 179.8582 217.9573 560402.0298 4.1975 4.2326 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 450000 WRITING COORDINATES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 450000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 450000 58.6695 45.4833 57.0507 110.649 -64.5082 -37.1891 130.456 -37.0314 58.9908 GPRESSURE: 450000 140.641 137.693 41.8448 134.859 -53.1106 -115.121 137.203 -11.1979 66.905 PRESSAVG: 450000 4.08931 10.4715 -15.4052 30.6252 -4.48573 3.34946 -10.9079 -15.3588 -11.9001 GPRESSAVG: 450000 4.2217 10.434 -14.9472 30.8521 -4.5408 3.25289 -11.3539 -15.1819 -11.987 TIMING: 450000 CPU: 1190.14, 0.0026452/step Wall: 1190.14, 0.0026452/step, 0.0367389 hours remaining, 206.257812 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 450000 626.4196 1844.0058 1861.4317 98.9921 -213082.3489 18427.9734 122.0878 0.0000 34407.2958 -155694.1427 297.8666 -190101.4384 -155605.8896 299.4781 17.7174 51.4786 562119.1985 -4.0988 -4.1020 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 450000 PRESSURE: 451000 -107.109 -24.7848 -38.4054 -66.2006 38.2171 -1.86357 -51.8786 115.937 -82.368 GPRESSURE: 451000 -162.967 -44.7213 75.6852 -98.3991 118.076 12.5765 -100.139 71.9736 -5.99258 PRESSAVG: 451000 5.10235 -24.3652 -12.8581 -21.6418 16.2214 -4.38165 -5.90087 1.73269 -13.286 GPRESSAVG: 451000 5.12384 -24.2155 -13.0241 -21.3622 16.3822 -4.04704 -5.60889 1.11992 -13.2627 TIMING: 451000 CPU: 1192.76, 0.00262214/step Wall: 1192.76, 0.00262214/step, 0.0356902 hours remaining, 206.257812 MB of memory in use. ENERGY: 451000 597.8635 1826.8995 1869.4408 100.1238 -212832.1697 18177.4533 107.9949 0.0000 34635.0838 -155517.3101 299.8386 -190152.3939 -155420.3302 298.9913 -50.4199 -16.9612 562890.4019 2.6793 2.7478 PRESSURE: 452000 330.27 -38.2396 140.761 -138.47 -93.0228 -166.675 117.718 -56.3594 -37.4267 GPRESSURE: 452000 339.325 -28.9669 216.221 -176.112 -25.493 -160.863 94.6435 -211.989 -19.0284 PRESSAVG: 452000 11.8333 0.949131 6.23096 -22.0934 -18.4504 -12.8082 -15.0075 -9.52683 11.2618 GPRESSAVG: 452000 11.9461 0.545042 6.5356 -22.0124 -18.7431 -12.9777 -15.0723 -9.28979 11.39 TIMING: 452000 CPU: 1195.36, 0.00260485/step Wall: 1195.36, 0.00260485/step, 0.0347314 hours remaining, 206.257812 MB of memory in use. ENERGY: 452000 624.2561 1876.0036 1879.2543 104.2774 -213141.0784 18555.8246 113.2647 0.0000 34324.5126 -155663.6849 297.1499 -189988.1976 -155573.2224 298.8323 66.6067 98.2679 565127.7140 1.5483 1.5310 LDB: ============= START OF LOAD BALANCING ============== 1216.95 LDB: ============== END OF LOAD BALANCING =============== 1216.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1216.95 LDB: ============= START OF LOAD BALANCING ============== 1217.21 LDB: Largest compute 5841 load 0.018166 is 15.1% of average load 0.120686 LDB: Average compute 0.001363 is 1.1% of average load 0.120686 LDB: TIME 1217.22 LOAD: AVG 0.120686 MAX 0.170311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.062 MB LDB: TIME 1217.22 LOAD: AVG 0.120686 MAX 0.170311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.062 MB LDB: TIME 1217.22 LOAD: AVG 0.120686 MAX 0.170311 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.062 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1217.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1217.22 PRESSURE: 453000 230.361 121.664 -23.1105 238.085 208.424 94.3975 51.4722 53.2137 2.08578 GPRESSURE: 453000 276.808 229.973 -9.77472 105.65 280.09 87.4904 43.7985 -17.9487 -7.03829 PRESSAVG: 453000 -15.4885 11.9756 -14.502 -28.2459 10.3128 3.29242 0.363112 22.6649 12.6379 GPRESSAVG: 453000 -15.4453 12.483 -15.0289 -28.8105 10.4549 3.67004 0.487454 22.5494 12.6852 TIMING: 453000 CPU: 1197.97, 0.00260476/step Wall: 1197.97, 0.00260476/step, 0.0340066 hours remaining, 205.390625 MB of memory in use. ENERGY: 453000 632.1386 1846.7840 1877.9640 95.4055 -213001.4078 18251.3508 112.2280 0.0000 34515.9417 -155669.5953 298.8072 -190185.5369 -155568.6208 299.1021 146.9571 183.2866 559076.5627 2.4874 2.5649 PRESSURE: 454000 -55.7571 71.7821 129.207 3.14581 -14.1964 -82.4031 150.184 -130.84 91.1434 GPRESSURE: 454000 45.4537 -7.66739 129.951 16.3721 27.418 -140.785 47.922 -114.457 53.1573 PRESSAVG: 454000 34.0265 14.879 -26.3 13.1951 -21.8417 -2.28425 -42.9122 -4.56545 -18.0601 GPRESSAVG: 454000 34.3898 14.4379 -26.2842 13.8621 -22.1337 -2.69292 -42.4031 -4.40891 -18.0666 TIMING: 454000 CPU: 1200.58, 0.00260758/step Wall: 1200.58, 0.00260758/step, 0.0333191 hours remaining, 205.640625 MB of memory in use. ENERGY: 454000 611.0260 1881.5906 1868.1253 115.0798 -212931.1913 18123.1755 115.1497 0.0000 34413.4603 -155803.5842 297.9200 -190217.0445 -155715.1197 298.7644 7.0633 42.0097 562364.2192 -1.9584 -1.9368 PRESSURE: 455000 31.2503 129.124 -4.70017 132.908 163.481 -58.6345 -67.571 -160.801 -95.5735 GPRESSURE: 455000 10.7372 117.411 29.7714 209.549 205.207 25.5476 -116.394 -160.874 -15.4419 PRESSAVG: 455000 -5.82414 -19.1994 13.6323 -49.9333 -0.119954 -22.5224 10.4245 -11.1154 10.4967 GPRESSAVG: 455000 -6.00469 -18.8331 13.8296 -50.1945 -0.0322834 -22.0597 10.3214 -11.3857 10.3397 TIMING: 455000 CPU: 1203.18, 0.00260379/step Wall: 1203.18, 0.00260379/step, 0.0325474 hours remaining, 205.640625 MB of memory in use. ENERGY: 455000 633.8643 1871.9532 1871.5805 107.3685 -213333.7273 18242.5569 126.1112 0.0000 34593.1221 -155887.1705 299.4753 -190480.2926 -155791.1106 298.1088 33.0527 66.8341 561732.4187 1.5175 1.4342 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 55.0172 -33.4346 52.194 -160.812 -156.855 -54.1913 -10.4938 39.7781 22.5553 GPRESSURE: 456000 64.7979 -55.1975 99.7176 -205.048 -147.008 -99.8968 -92.5545 53.6525 112.534 PRESSAVG: 456000 30.5649 -11.3859 -23.4809 22.586 -18.1866 16.2813 -40.6669 -2.19656 0.110956 GPRESSAVG: 456000 30.3969 -11.4198 -23.4296 22.8447 -18.348 15.9352 -41.2267 -2.03488 0.615507 TIMING: 456000 CPU: 1205.8, 0.00261617/step Wall: 1205.8, 0.00261617/step, 0.0319754 hours remaining, 205.765625 MB of memory in use. ENERGY: 456000 607.7676 1824.7420 1879.0215 103.7713 -213124.2081 18318.9825 117.6503 0.0000 34415.9984 -155856.2746 297.9419 -190272.2730 -155764.5955 298.0017 -26.4274 10.1078 561783.7435 4.1631 4.2215 LDB: ============= START OF LOAD BALANCING ============== 1227.39 LDB: ============== END OF LOAD BALANCING =============== 1227.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1227.39 LDB: ============= START OF LOAD BALANCING ============== 1227.65 LDB: Largest compute 5788 load 0.017706 is 14.7% of average load 0.120620 LDB: Average compute 0.001364 is 1.1% of average load 0.120620 LDB: TIME 1227.65 LOAD: AVG 0.12062 MAX 0.171342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.105 MB LDB: TIME 1227.65 LOAD: AVG 0.12062 MAX 0.171342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.105 MB LDB: TIME 1227.65 LOAD: AVG 0.12062 MAX 0.171342 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.105 MB LDB: ============== END OF LOAD BALANCING =============== 1227.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1227.66 PRESSURE: 457000 145.413 -31.1817 47.7223 -78.4827 132.773 -80.7481 -58.5521 -30.4322 -184.582 GPRESSURE: 457000 179.69 -74.4038 89.3077 -101.508 156.618 -137.829 -65.8787 19.5227 -146.357 PRESSAVG: 457000 20.2834 14.1015 -2.04803 31.7077 -5.66658 -9.15145 9.00228 -7.91242 -32.6613 GPRESSAVG: 457000 20.4947 14.428 -2.38862 31.7937 -5.356 -9.04626 9.38563 -7.67403 -33.1074 TIMING: 457000 CPU: 1208.43, 0.00263469/step Wall: 1208.43, 0.00263469/step, 0.03147 hours remaining, 204.203125 MB of memory in use. ENERGY: 457000 630.9543 1871.3689 1859.6084 105.6349 -213074.9486 18212.9688 125.9423 0.0000 34634.0941 -155634.3769 299.8300 -190268.4710 -155537.1587 298.5938 31.2014 63.3170 561050.3986 -6.0148 -5.9896 PRESSURE: 458000 9.89283 94.5727 224.876 73.6935 -19.3863 189.425 98.8487 179.947 58.2357 GPRESSURE: 458000 35.294 65.8041 227.661 125.579 42.5946 98.2652 84.1766 160.116 75.4748 PRESSAVG: 458000 -6.51781 9.30928 -13.0996 26.1092 25.1407 -2.11841 -8.60663 1.84989 -6.46218 GPRESSAVG: 458000 -6.63388 8.99061 -12.9492 25.9941 25.0342 -1.91213 -9.03293 1.4762 -6.12804 TIMING: 458000 CPU: 1211.04, 0.0026121/step Wall: 1211.04, 0.0026121/step, 0.0304745 hours remaining, 204.203125 MB of memory in use. ENERGY: 458000 671.3993 1861.5842 1841.5757 115.9054 -212837.2878 18286.7648 114.7884 0.0000 34635.0165 -155310.2533 299.8380 -189945.2699 -155218.1038 299.1852 16.2474 51.1212 562000.8448 4.0536 4.0907 PRESSURE: 459000 -93.3034 -82.7659 156.553 67.6943 2.98251 56.7035 155.96 88.5935 74.1377 GPRESSURE: 459000 -110.281 -48.485 197.441 66.2558 52.4926 37.434 146.244 87.7418 128.97 PRESSAVG: 459000 10.3768 4.05951 -3.44668 -41.5966 -0.712544 23.2276 -13.0622 27.6427 -2.13176 GPRESSAVG: 459000 10.6137 4.24157 -3.63627 -41.1825 -1.16458 23.2293 -12.9783 28.0918 -1.87856 TIMING: 459000 CPU: 1213.64, 0.00260055/step Wall: 1213.64, 0.00260055/step, 0.0296173 hours remaining, 204.203125 MB of memory in use. ENERGY: 459000 616.1749 1857.0245 1865.2449 120.3057 -212660.8053 18119.2936 119.6929 0.0000 34611.0382 -155352.0306 299.6304 -189963.0688 -155255.4783 299.4009 -5.3944 23.7273 561971.5953 2.5108 2.5235 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 460000 WRITING COORDINATES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART COORDINATES PRESSURE: 460000 128.247 -49.1108 -135.214 -170.523 74.7283 -11.0957 -156.708 -40.5304 109.354 GPRESSURE: 460000 190.359 -85.3004 -179.199 -172.178 76.5805 47.1606 -51.7275 -86.6544 143.095 PRESSAVG: 460000 -19.112 -1.69207 7.395 -2.45214 23.8999 32.0399 13.2178 15.01 4.35183 GPRESSAVG: 460000 -19.4483 -1.70886 7.5158 -3.06136 24.4012 31.5518 13.2264 14.9719 4.14838 TIMING: 460000 CPU: 1216.56, 0.00291579/step Wall: 1216.56, 0.00291579/step, 0.0323977 hours remaining, 204.203125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 460000 619.0874 1869.8925 1881.7218 104.1998 -212971.4232 18271.4372 127.5883 0.0000 34595.8383 -155501.6578 299.4988 -190097.4961 -155401.8846 299.2886 104.1098 136.6780 561326.7972 3.0466 3.0338 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 460000 WRITING VELOCITIES TO RESTART FILE AT STEP 460000 FINISHED WRITING RESTART VELOCITIES LDB: ============= START OF LOAD BALANCING ============== 1238.15 LDB: ============== END OF LOAD BALANCING =============== 1238.15 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1238.16 LDB: ============= START OF LOAD BALANCING ============== 1238.42 LDB: Largest compute 5788 load 0.018039 is 15.0% of average load 0.120581 LDB: Average compute 0.001363 is 1.1% of average load 0.120581 LDB: TIME 1238.42 LOAD: AVG 0.120581 MAX 0.170028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.406 MB LDB: TIME 1238.42 LOAD: AVG 0.120581 MAX 0.170028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.406 MB LDB: TIME 1238.42 LOAD: AVG 0.120581 MAX 0.170028 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.406 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1238.42 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1238.43 PRESSURE: 461000 -247.913 -116.426 72.5021 -20.8334 -207.778 -8.36094 -50.839 24.9761 -166.88 GPRESSURE: 461000 -209.229 -117.669 -7.47473 -7.52335 -191.558 165.532 -60.0448 -45.2678 -113.766 PRESSAVG: 461000 -30.2424 7.80763 -26.052 5.25816 27.3699 -4.52221 -33.3439 -23.5931 18.186 GPRESSAVG: 461000 -29.8092 7.84761 -26.1758 5.43846 27.442 -3.61288 -33.5662 -23.8976 17.8435 TIMING: 461000 CPU: 1219.18, 0.00261796/step Wall: 1219.18, 0.00261796/step, 0.0283613 hours remaining, 205.027344 MB of memory in use. ENERGY: 461000 656.6882 1902.9996 1889.1668 91.1943 -212552.5248 17856.5802 125.3460 0.0000 34764.0834 -155266.4662 300.9553 -190030.5496 -155167.7665 300.2041 -207.5236 -171.5174 562967.6727 5.1045 5.1588 PRESSURE: 462000 155.177 139.901 35.1247 257.237 -171.317 -162.865 -123.624 -256.03 -2.03751 GPRESSURE: 462000 150.675 104.13 -11.4176 408.266 -109.278 -180.851 -140.775 -224.254 40.885 PRESSAVG: 462000 -0.258978 8.14881 -0.741964 -2.55424 -19.3931 -5.55415 -36.866 -7.11996 4.80348 GPRESSAVG: 462000 -0.235823 8.21962 -1.09714 -2.64518 -19.7335 -6.08129 -36.474 -7.0086 4.85575 TIMING: 462000 CPU: 1221.77, 0.00259691/step Wall: 1221.77, 0.00259691/step, 0.0274118 hours remaining, 205.308594 MB of memory in use. ENERGY: 462000 634.2419 1878.1747 1869.7584 118.9486 -212924.5298 18233.3828 118.6991 0.0000 34574.0367 -155497.2876 299.3101 -190071.3243 -155402.0833 300.3888 -6.0594 27.4275 562307.9051 -4.9495 -5.0378 PRESSURE: 463000 181.785 -144.281 36.3999 -151.353 -228.453 66.5543 6.88814 84.6204 -304.734 GPRESSURE: 463000 143.006 -131.638 -19.9825 -138.066 -247.295 52.4094 29.586 69.0654 -161.728 PRESSAVG: 463000 -17.983 -22.4592 -20.3483 -21.9653 -0.75713 6.4546 -45.9352 1.55934 14.5083 GPRESSAVG: 463000 -18.302 -22.4131 -20.3308 -21.6801 -0.65494 6.63479 -45.9047 1.68829 14.5498 TIMING: 463000 CPU: 1224.37, 0.00259575/step Wall: 1224.37, 0.00259575/step, 0.0266785 hours remaining, 205.308594 MB of memory in use. ENERGY: 463000 618.9907 1882.9166 1877.0506 112.6265 -212658.9702 18115.2087 120.8963 0.0000 34521.2786 -155410.0022 298.8534 -189931.2808 -155320.9554 299.9174 -117.1338 -88.6722 563950.0059 -1.4106 -1.4691 PRESSURE: 464000 -135.762 64.9547 -36.2099 184.468 -240.969 -117.295 28.173 -68.6522 112.897 GPRESSURE: 464000 -80.7345 67.4122 -96.7001 230.467 -230.631 -158.93 10.5939 -63.0771 142.432 PRESSAVG: 464000 -8.95248 -4.89662 -6.09278 -13.2713 -25.1042 -6.53175 -36.5651 -4.43729 52.0377 GPRESSAVG: 464000 -9.16043 -4.61519 -5.70044 -13.5553 -25.1268 -6.30798 -36.7433 -4.74984 52.2851 TIMING: 464000 CPU: 1226.96, 0.00259235/step Wall: 1226.96, 0.00259235/step, 0.0259235 hours remaining, 205.308594 MB of memory in use. ENERGY: 464000 650.5481 1888.0725 1882.9713 109.9294 -212745.3838 18100.4123 117.7794 0.0000 34446.1898 -155549.4808 298.2033 -189995.6706 -155457.8285 299.0840 -87.9447 -56.3112 562334.8771 5.9937 5.9993 LDB: ============= START OF LOAD BALANCING ============== 1248.55 LDB: ============== END OF LOAD BALANCING =============== 1248.55 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1248.55 LDB: ============= START OF LOAD BALANCING ============== 1248.81 LDB: Largest compute 5841 load 0.017474 is 14.5% of average load 0.120577 LDB: Average compute 0.001362 is 1.1% of average load 0.120577 LDB: TIME 1248.82 LOAD: AVG 0.120577 MAX 0.172019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 206.082 MB LDB: TIME 1248.82 LOAD: AVG 0.120577 MAX 0.172019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.082 MB LDB: TIME 1248.82 LOAD: AVG 0.120577 MAX 0.172019 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 206.082 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1248.82 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1248.82 PRESSURE: 465000 -21.9882 -72.5154 -187.689 -93.6634 -131.497 -88.6777 -200.375 35.1053 65.9849 GPRESSURE: 465000 -0.311069 -23.4244 -238.074 -162.942 -130.65 -152.412 -49.0907 79.0854 133.729 PRESSAVG: 465000 -12.0403 -0.518316 14.8163 5.1489 -0.0184274 16.9554 43.3688 4.11564 33.8321 GPRESSAVG: 465000 -11.93 -0.933638 14.7118 5.33166 0.254573 16.7162 43.7387 4.06669 33.4457 TIMING: 465000 CPU: 1229.57, 0.00261301/step Wall: 1229.57, 0.00261301/step, 0.0254042 hours remaining, 204.472656 MB of memory in use. ENERGY: 465000 600.2391 1858.3401 1884.7865 99.2360 -213023.1084 18093.9106 112.0529 0.0000 34481.8556 -155892.6877 298.5121 -190374.5432 -155800.9577 298.8496 -29.1666 0.9225 562461.0966 7.2578 7.2568 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 465000 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: 466000 36.4185 -61.1606 259.941 8.355 -3.58735 -202.616 172.816 -109.434 372.426 GPRESSURE: 466000 121.466 -96.8569 185.015 43.517 -7.03989 -190.155 119.511 -92.1494 386.355 PRESSAVG: 466000 -24.9133 8.63081 -32.0081 11.0881 -0.541047 -7.27579 -22.8445 8.29333 25.34 GPRESSAVG: 466000 -24.6248 8.92127 -32.0274 10.8338 -0.764052 -7.56721 -23.3567 8.26952 25.6265 TIMING: 466000 CPU: 1232.19, 0.00261603/step Wall: 1232.19, 0.00261603/step, 0.0247069 hours remaining, 204.472656 MB of memory in use. ENERGY: 466000 623.6095 1863.3430 1840.1310 99.4209 -213381.1069 18460.3251 119.3961 0.0000 34364.7464 -156010.1348 297.4983 -190374.8812 -155920.1629 298.5580 135.0858 166.9271 560955.3178 -0.0381 0.0792 PRESSURE: 467000 8.21942 -210.745 25.0651 -247.202 18.4228 -94.133 -44.0865 -49.4247 104.329 GPRESSURE: 467000 28.3669 -256.551 36.7273 -232.064 104.781 -145.544 -19.0372 28.2384 93.3638 PRESSAVG: 467000 -18.2537 26.2614 -2.27813 65.3538 19.832 -30.8936 -13.6422 -19.09 12.5147 GPRESSAVG: 467000 -18.2207 25.8252 -2.66864 65.7483 19.6463 -30.5792 -13.3085 -19.0006 12.4278 TIMING: 467000 CPU: 1234.79, 0.00260287/step Wall: 1234.79, 0.00260287/step, 0.0238596 hours remaining, 204.472656 MB of memory in use. ENERGY: 467000 629.7506 1888.5758 1880.1714 109.0120 -212984.2549 18216.5641 124.6530 0.0000 34567.9891 -155567.5390 299.2577 -190135.5281 -155474.5327 298.9384 43.6570 75.5039 563304.1416 4.6977 4.6178 PRESSURE: 468000 169.803 63.6466 -94.3767 157.524 -3.0324 168.145 -215.935 98.7415 124.794 GPRESSURE: 468000 153.606 125.481 -67.476 99.6146 66.9766 128.694 -324.356 145.606 155.438 PRESSAVG: 468000 -10.9534 23.3423 -17.937 1.68961 -25.4442 -11.3259 0.817107 8.65417 44.2691 GPRESSAVG: 468000 -11.0512 23.7588 -17.2742 1.59071 -25.4148 -10.9341 0.799455 8.37633 44.2251 TIMING: 468000 CPU: 1237.39, 0.0025974/step Wall: 1237.39, 0.0025974/step, 0.023088 hours remaining, 204.472656 MB of memory in use. ENERGY: 468000 617.7669 1805.7377 1873.7493 119.4119 -213473.8095 18612.9137 121.9785 0.0000 34270.7807 -156051.4707 296.6848 -190322.2514 -155960.5382 298.8216 97.1881 125.3402 563295.0751 2.6238 2.5864 LDB: ============= START OF LOAD BALANCING ============== 1258.98 LDB: ============== END OF LOAD BALANCING =============== 1258.98 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1258.98 LDB: ============= START OF LOAD BALANCING ============== 1259.24 LDB: Largest compute 5788 load 0.018047 is 15.0% of average load 0.120690 LDB: Average compute 0.001362 is 1.1% of average load 0.120690 LDB: TIME 1259.24 LOAD: AVG 0.12069 MAX 0.17215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.27 MB LDB: TIME 1259.24 LOAD: AVG 0.12069 MAX 0.17215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.473 MB LDB: TIME 1259.25 LOAD: AVG 0.12069 MAX 0.17215 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.473 MB LDB: ============== END OF LOAD BALANCING =============== 1259.25 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1259.25 PRESSURE: 469000 -62.1052 -184.23 -7.75508 -115.226 -16.8801 -126.505 -50.6394 -96.8859 114.871 GPRESSURE: 469000 -77.4513 -214.463 -15.9066 -88.3854 100.516 -85.5476 -43.9388 -100.271 101.548 PRESSAVG: 469000 -22.0221 -1.47285 -17.1576 23.1854 0.251649 -7.37968 36.2954 -17.1209 18.5032 GPRESSAVG: 469000 -22.1625 -1.55571 -17.6067 22.9456 0.367001 -7.2468 36.1186 -17.1273 18.7981 TIMING: 469000 CPU: 1240, 0.0026085/step Wall: 1240, 0.0026085/step, 0.0224621 hours remaining, 205.042969 MB of memory in use. ENERGY: 469000 642.4392 1828.9885 1890.8127 109.8306 -213084.6047 18272.3677 112.7092 0.0000 34443.8233 -155783.6335 298.1828 -190227.4568 -155682.9699 298.2569 11.9620 41.5375 562119.5174 -1.0891 -0.9991 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: 470000 -58.5337 -174.659 57.2072 -229.714 -250.357 -67.7258 113.199 -105.679 92.2316 GPRESSURE: 470000 -54.717 -99.2329 61.0577 -241.137 -249.206 -25.6699 62.6222 -126.396 180.509 PRESSAVG: 470000 -1.53429 -2.17458 -13.1007 0.337532 0.694598 35.9611 -6.6734 24.9806 2.30388 GPRESSAVG: 470000 -1.52792 -1.81128 -12.7408 0.176651 0.666568 35.8267 -6.60242 24.9302 2.14603 TIMING: 470000 CPU: 1242.61, 0.00261046/step Wall: 1242.61, 0.00261046/step, 0.0217538 hours remaining, 205.042969 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 470000 636.1604 1831.6986 1867.2677 104.3630 -212755.2066 18023.4418 119.2371 0.0000 34720.6442 -155452.3938 300.5793 -190173.0380 -155354.8957 298.9771 -72.2196 -41.1381 561899.3748 0.4881 0.4282 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 470000 PRESSURE: 471000 53.8445 75.207 165.796 94.9062 -55.0834 -22.0455 147.42 -12.864 -35.4544 GPRESSURE: 471000 56.4477 75.9078 102.725 -41.9674 -42.1282 35.1423 141.222 -0.725931 34.2317 PRESSAVG: 471000 -11.1663 -50.0599 27.5675 -62.7293 -10.9981 8.43254 32.871 -19.3654 12.5166 GPRESSAVG: 471000 -11.2712 -49.9984 27.4613 -62.3678 -11.1213 8.00115 32.8709 -18.9334 12.5949 TIMING: 471000 CPU: 1245.21, 0.00260011/step Wall: 1245.21, 0.00260011/step, 0.0209454 hours remaining, 205.042969 MB of memory in use. ENERGY: 471000 613.9673 1864.0548 1874.5292 107.4730 -212834.0854 18279.8752 126.5338 0.0000 34655.0990 -155312.5530 300.0119 -189967.6520 -155225.3830 300.3035 -12.2311 16.1837 562302.2660 -3.2159 -3.2659 PRESSURE: 472000 -162.871 -161.444 -107.675 -258.857 -163.434 -67.98 -149.045 72.2142 -154.843 GPRESSURE: 472000 -120.099 -210.28 -110.466 -186.13 -125.485 24.6108 -111.229 86.3996 -139.088 PRESSAVG: 472000 -23.4714 12.1752 6.02363 29.5771 -16.7727 3.40266 25.5647 29.7548 52.2544 GPRESSAVG: 472000 -23.4784 11.9388 5.76679 29.8998 -16.5771 3.67588 25.6426 29.7932 52.105 TIMING: 472000 CPU: 1247.8, 0.00259151/step Wall: 1247.8, 0.00259151/step, 0.0201562 hours remaining, 205.042969 MB of memory in use. ENERGY: 472000 665.9358 1836.9022 1887.1198 103.4881 -212634.1706 17873.6753 115.8787 0.0000 34693.3884 -155457.7823 300.3433 -190151.1707 -155362.2644 299.8950 -160.3825 -128.2239 561212.0626 4.0034 4.0165 LDB: ============= START OF LOAD BALANCING ============== 1269.39 LDB: ============== END OF LOAD BALANCING =============== 1269.39 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1269.39 LDB: ============= START OF LOAD BALANCING ============== 1269.65 LDB: Largest compute 5788 load 0.018328 is 15.2% of average load 0.120679 LDB: Average compute 0.001360 is 1.1% of average load 0.120679 LDB: TIME 1269.65 LOAD: AVG 0.120679 MAX 0.171313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.344 MB LDB: TIME 1269.65 LOAD: AVG 0.120679 MAX 0.171313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.348 MB LDB: TIME 1269.65 LOAD: AVG 0.120679 MAX 0.171313 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.348 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1269.66 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1269.66 PRESSURE: 473000 -125.771 94.6784 -33.3024 38.3348 -205.634 -6.58108 53.6788 29.3014 14.3323 GPRESSURE: 473000 -89.2782 63.8125 22.4501 107.057 -159.47 0.861568 45.1329 96.0398 33.5401 PRESSAVG: 473000 -29.1557 -0.165987 6.64525 -36.9198 -15.7278 -11.6644 10.3327 -13.8087 46.8223 GPRESSAVG: 473000 -29.3612 -0.0185201 6.59025 -37.1501 -15.7825 -11.4324 10.085 -14.4279 46.8437 TIMING: 473000 CPU: 1250.41, 0.00260334/step Wall: 1250.41, 0.00260334/step, 0.0195251 hours remaining, 204.480469 MB of memory in use. ENERGY: 473000 627.1136 1883.1125 1869.2132 116.2320 -212184.5522 17903.7788 123.3319 0.0000 34549.1057 -155112.6645 299.0943 -189661.7702 -155021.0461 300.4688 -105.6908 -71.7360 561833.3319 0.6463 0.5667 PRESSURE: 474000 -175.17 10.1692 40.2592 -1.14527 -190.047 61.1248 76.3686 -17.3255 -241.374 GPRESSURE: 474000 -168.763 25.8531 89.4696 -70.4917 -170.034 62.8107 101.29 -114.005 -169.491 PRESSAVG: 474000 35.121 47.3397 -6.16891 -8.65777 -33.3349 -16.3212 -10.4462 -17.2098 4.23062 GPRESSAVG: 474000 35.2912 47.4887 -5.75143 -8.69802 -33.5046 -16.3166 -10.5558 -17.1442 4.39273 TIMING: 474000 CPU: 1253, 0.00259432/step Wall: 1253, 0.00259432/step, 0.0187367 hours remaining, 204.480469 MB of memory in use. ENERGY: 474000 657.5754 1914.7845 1865.1203 95.9830 -212089.4870 17931.9088 126.1530 0.0000 34371.2969 -155126.6651 297.5550 -189497.9620 -155029.9048 300.7533 -202.1968 -169.4294 564373.0233 2.0056 2.0598 PRESSURE: 475000 -110.034 -187.374 -118.769 -69.879 -181.125 -118.035 91.6485 -114.427 -166.329 GPRESSURE: 475000 -34.6962 -147.447 -191.011 -70.0568 -139.885 -173.396 108.085 -27.3069 -191.787 PRESSAVG: 475000 -19.5317 -7.95275 20.4367 -5.29657 18.0025 16.729 12.8539 -0.719822 -6.76418 GPRESSAVG: 475000 -19.6593 -8.14958 20.2308 -5.46071 18.0181 16.159 12.4537 -0.0298854 -6.95132 TIMING: 475000 CPU: 1255.6, 0.00260358/step Wall: 1255.6, 0.00260358/step, 0.0180804 hours remaining, 204.480469 MB of memory in use. ENERGY: 475000 647.5534 1813.7947 1879.4793 100.0587 -212572.5500 18004.5019 130.9661 0.0000 34576.5364 -155419.6593 299.3317 -189996.1957 -155321.0079 299.6275 -152.4961 -122.1227 563027.8612 -2.7645 -2.8642 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 -17.4639 -25.7022 15.4797 -158.985 -141.647 -71.5932 44.7965 -22.7927 -48.4553 GPRESSURE: 476000 54.6945 -43.7498 44.1962 -125.749 -51.2402 -78.002 73.2237 2.62533 -117.664 PRESSAVG: 476000 14.1153 -20.0128 -13.1204 -22.1528 -5.39563 -2.20036 6.74611 -1.65049 -17.4452 GPRESSAVG: 476000 14.0591 -20.1862 -13.2478 -21.9503 -5.36919 -2.30998 7.11591 -1.80675 -17.405 TIMING: 476000 CPU: 1258.36, 0.00275846/step Wall: 1258.36, 0.00275846/step, 0.0183898 hours remaining, 204.480469 MB of memory in use. ENERGY: 476000 633.8001 1775.2509 1862.9977 105.1906 -212889.2440 18085.3218 112.6244 0.0000 34393.5079 -155920.5505 297.7472 -190314.0584 -155820.2682 299.1696 -69.1888 -38.0699 562644.2823 -2.9085 -2.9050 LDB: ============= START OF LOAD BALANCING ============== 1279.95 LDB: ============== END OF LOAD BALANCING =============== 1279.95 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1279.95 LDB: ============= START OF LOAD BALANCING ============== 1280.21 LDB: Largest compute 5841 load 0.017328 is 14.4% of average load 0.120641 LDB: Average compute 0.001360 is 1.1% of average load 0.120641 LDB: TIME 1280.22 LOAD: AVG 0.120641 MAX 0.172792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.992 MB LDB: TIME 1280.22 LOAD: AVG 0.120641 MAX 0.172792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.191 MB LDB: TIME 1280.22 LOAD: AVG 0.120641 MAX 0.172792 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 205.191 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1280.22 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1280.22 PRESSURE: 477000 68.2598 140.3 275.536 93.5283 -84.4547 -14.1747 214.641 -69.0087 229.186 GPRESSURE: 477000 148.564 165.827 213.24 35.579 -35.4797 22.2252 152.237 -139.296 204.727 PRESSAVG: 477000 25.3065 11.5429 50.794 0.0182353 -2.0004 -33.7254 55.1533 -35.9905 4.74436 GPRESSAVG: 477000 25.2531 11.7747 51.0914 -0.281341 -2.04964 -33.6698 55.1899 -36.2029 4.73894 TIMING: 477000 CPU: 1260.98, 0.00261503/step Wall: 1260.98, 0.00261503/step, 0.0167071 hours remaining, 205.804688 MB of memory in use. ENERGY: 477000 583.5653 1848.1273 1864.2929 114.2823 -212684.6868 18238.2268 109.7876 0.0000 34465.3571 -155461.0475 298.3692 -189926.4046 -155362.3073 299.1304 70.9969 105.9368 562239.1663 9.3501 9.3141 PRESSURE: 478000 -94.2532 -106.096 218.515 -299.617 62.6249 127.14 174.628 135.132 -363.236 GPRESSURE: 478000 -116.415 -97.1708 156.394 -275.951 79.2516 167.479 245.988 173.298 -259.502 PRESSAVG: 478000 -25.0019 27.9152 -9.85017 12.0829 14.5218 17.2232 2.18814 9.99246 11.2234 GPRESSAVG: 478000 -24.7849 27.4479 -10.1338 12.4014 14.241 17.1837 2.14664 10.0043 11.228 TIMING: 478000 CPU: 1263.58, 0.00260193/step Wall: 1263.58, 0.00260193/step, 0.0159007 hours remaining, 205.828125 MB of memory in use. ENERGY: 478000 603.7723 1856.2877 1886.5173 108.3491 -213002.3842 18066.3830 126.3767 0.0000 34413.3642 -155941.3340 297.9191 -190354.6983 -155848.3409 299.0838 -131.6214 -98.8884 560995.9250 0.2478 0.2280 PRESSURE: 479000 -169.436 160.999 90.9677 232.928 110.333 28.3089 88.452 -44.5242 -35.8796 GPRESSURE: 479000 -49.3741 200.458 27.2789 255.725 101.24 75.0913 145.024 -60.2109 -35.4478 PRESSAVG: 479000 15.4375 17.1938 4.0234 37.1268 -1.60128 -16.3947 25.2094 -28.92 -20.2077 GPRESSAVG: 479000 15.3077 17.5119 4.25112 37.1177 -1.5169 -16.1866 25.341 -29.03 -20.1399 TIMING: 479000 CPU: 1266.17, 0.00259447/step Wall: 1266.17, 0.00259447/step, 0.0151344 hours remaining, 205.828125 MB of memory in use. ENERGY: 479000 619.0197 1879.2137 1848.7113 101.4981 -213005.9671 18209.1374 116.1394 0.0000 34382.1209 -155850.1264 297.6487 -190232.2474 -155761.8699 297.9999 -31.6607 5.4727 562493.8508 -2.1238 -2.1164 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 PRESSURE: 480000 -5.35514 -270.025 -219.397 -364.461 65.1277 66.6795 -35.8353 108.719 -56.5295 GPRESSURE: 480000 4.8153 -260.611 -232.981 -313.439 75.9876 34.7304 62.7815 88.6244 21.992 PRESSAVG: 480000 10.961 20.4705 2.36287 5.35325 2.12553 -10.7965 30.978 -10.2478 4.96429 GPRESSAVG: 480000 10.633 20.8394 2.2676 5.25071 2.10602 -10.6884 30.6527 -10.085 5.02017 TIMING: 480000 CPU: 1268.79, 0.00262166/step Wall: 1268.79, 0.00262166/step, 0.0145648 hours remaining, 205.828125 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 480000 593.0904 1858.2621 1876.7560 99.5547 -213032.4624 18147.4129 123.2048 0.0000 34457.9775 -155876.2040 298.3054 -190334.1815 -155780.6563 298.1413 1.0810 34.2650 563850.5160 6.0169 5.9197 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 480000 LDB: ============= START OF LOAD BALANCING ============== 1290.38 LDB: ============== END OF LOAD BALANCING =============== 1290.38 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1290.38 LDB: ============= START OF LOAD BALANCING ============== 1290.64 LDB: Largest compute 5788 load 0.018091 is 15.0% of average load 0.120676 LDB: Average compute 0.001355 is 1.1% of average load 0.120676 LDB: TIME 1290.65 LOAD: AVG 0.120676 MAX 0.171243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.441 MB LDB: TIME 1290.65 LOAD: AVG 0.120676 MAX 0.171243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.441 MB LDB: TIME 1290.65 LOAD: AVG 0.120676 MAX 0.171243 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.441 MB LDB: ============== END OF LOAD BALANCING =============== 1290.65 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1290.65 PRESSURE: 481000 214.108 -98.191 -90.0243 -47.1586 64.6777 86.703 -191.912 135.087 -212.767 GPRESSURE: 481000 221.921 -189.48 -118.601 22.7824 117.764 82.9592 -266.5 125.393 -165.95 PRESSAVG: 481000 -18.5419 -14.8256 -26.4442 -18.0326 -13.2656 -12.4338 9.49204 -9.92613 25.9469 GPRESSAVG: 481000 -18.1376 -14.5429 -26.2988 -17.9657 -13.3471 -12.5601 9.52296 -9.72845 25.9 TIMING: 481000 CPU: 1271.4, 0.00260299/step Wall: 1271.4, 0.00260299/step, 0.013738 hours remaining, 204.953125 MB of memory in use. ENERGY: 481000 618.1407 1849.0445 1869.6558 105.3474 -213209.2072 18482.4404 121.8355 0.0000 34588.1621 -155574.5807 299.4324 -190162.7428 -155482.8453 298.9540 22.0064 57.9119 562860.9893 -1.9535 -1.8616 PRESSURE: 482000 140.166 62.6114 15.9493 40.4949 65.8698 69.7934 -21.5875 49.3524 166.013 GPRESSURE: 482000 177.152 68.4481 0.24064 31.8311 124.747 18.1295 -62.9334 69.2815 177.302 PRESSAVG: 482000 -10.6227 0.676302 6.37139 -16.3119 -6.55585 46.1974 -66.2654 31.2512 -0.943804 GPRESSAVG: 482000 -10.5485 0.547772 6.1787 -16.8924 -6.51248 46.075 -66.7045 30.9348 -1.0586 TIMING: 482000 CPU: 1273.99, 0.00259089/step Wall: 1273.99, 0.00259089/step, 0.0129545 hours remaining, 205.156250 MB of memory in use. ENERGY: 482000 639.7435 1836.9037 1888.9658 102.5869 -213034.2911 18311.0046 119.3183 0.0000 34527.5039 -155608.2643 298.9073 -190135.7682 -155519.7259 298.9276 124.0164 159.7336 562852.3265 -6.0408 -6.0399 PRESSURE: 483000 -362.291 111.733 -263.613 154.012 -145.527 34.0848 -245.361 143.415 -220.998 GPRESSURE: 483000 -302.42 103.749 -296.667 139.049 -158.459 52.7632 -196.099 110.812 -169.635 PRESSAVG: 483000 3.58791 -16.1539 -6.83613 -8.18236 -16.1952 -46.3964 -16.6104 -44.8426 30.4146 GPRESSAVG: 483000 3.51776 -16.4073 -6.74265 -7.31249 -16.2826 -46.5921 -16.1374 -44.9616 30.5779 TIMING: 483000 CPU: 1276.59, 0.00260065/step Wall: 1276.59, 0.00260065/step, 0.0122809 hours remaining, 205.156250 MB of memory in use. ENERGY: 483000 662.1460 1912.6451 1865.2596 119.1548 -212086.9908 17718.0846 118.2800 0.0000 34347.1931 -155344.2277 297.3463 -189691.4207 -155256.7535 299.5217 -242.9388 -210.1710 563831.1505 5.9358 5.9377 PRESSURE: 484000 40.7707 -82.0478 -128.05 -232.024 491.771 -96.7111 -216.66 -95.8542 -27.278 GPRESSURE: 484000 102.902 -33.6673 -20.2782 -134.7 414.026 -66.1585 -213.343 -116.309 76.3225 PRESSAVG: 484000 -20.7467 -4.91313 -21.1002 -27.4605 28.0585 -2.64554 18.649 -4.56862 -6.21151 GPRESSAVG: 484000 -20.5953 -4.727 -21.221 -27.781 27.4915 -2.2795 18.5183 -4.1726 -6.39567 TIMING: 484000 CPU: 1279.18, 0.00259517/step Wall: 1279.18, 0.00259517/step, 0.0115341 hours remaining, 205.156250 MB of memory in use. ENERGY: 484000 642.3327 1815.5582 1888.6414 104.9140 -212979.9652 18261.0977 113.6657 0.0000 34617.0226 -155536.7330 299.6822 -190153.7556 -155439.7502 299.8265 168.4213 197.7499 561748.6866 0.3668 0.1668 LDB: ============= START OF LOAD BALANCING ============== 1300.77 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1300.77 LDB: =============== DONE WITH MIGRATION ================ 1300.78 LDB: ============= START OF LOAD BALANCING ============== 1301.04 LDB: Largest compute 5788 load 0.018335 is 15.2% of average load 0.120622 LDB: Average compute 0.001362 is 1.1% of average load 0.120622 LDB: TIME 1301.04 LOAD: AVG 0.120622 MAX 0.171406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.699 MB LDB: TIME 1301.04 LOAD: AVG 0.120622 MAX 0.171406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: TIME 1301.04 LOAD: AVG 0.120622 MAX 0.171406 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.719 MB LDB: ============== END OF LOAD BALANCING =============== 1301.04 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1301.05 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 34.5807 48.3389 41.9739 -110.237 3.65846 75.4487 55.6002 -4.98241 -123.202 GPRESSURE: 485000 69.4736 33.2572 81.5854 -70.3657 39.1498 -24.3928 65.2095 16.5736 -83.4442 PRESSAVG: 485000 -24.0731 -17.2997 11.0818 -0.425344 16.4213 32.7634 -5.56753 20.8321 17.4153 GPRESSAVG: 485000 -24.3886 -17.4528 11.1116 -0.0124342 16.7022 32.5808 -5.68122 20.7518 17.6602 TIMING: 485000 CPU: 1281.81, 0.00262874/step Wall: 1281.81, 0.00262874/step, 0.0109531 hours remaining, 204.953125 MB of memory in use. ENERGY: 485000 641.7171 1892.3158 1875.9355 114.4049 -212850.7660 18446.3002 118.6053 0.0000 34573.3050 -155188.1823 299.3038 -189761.4873 -155096.8040 300.3797 -28.3208 8.3931 564801.7205 3.2545 3.3246 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 485000 PRESSURE: 486000 -96.3871 -101.382 32.9865 -88.4338 -272.904 -33.195 -4.64769 -50.6509 -71.7883 GPRESSURE: 486000 -86.4205 -142.51 -44.7145 -33.1887 -192.243 30.2455 37.5913 5.92031 -76.1636 PRESSAVG: 486000 3.80304 2.04296 6.44467 34.6677 -5.42661 -15.4129 10.1933 -3.49265 -13.1927 GPRESSAVG: 486000 4.05969 2.02022 6.25924 34.3138 -5.5544 -15.1941 10.3355 -3.64333 -13.5134 TIMING: 486000 CPU: 1284.4, 0.0025908/step Wall: 1284.4, 0.0025908/step, 0.0100753 hours remaining, 204.953125 MB of memory in use. ENERGY: 486000 604.8672 1851.2926 1873.5085 103.6170 -212524.4183 18015.2350 112.4868 0.0000 34542.2224 -155421.1889 299.0347 -189963.4112 -155328.0152 299.7261 -147.0265 -118.2756 565315.6276 -4.9388 -5.0027 PRESSURE: 487000 18.0001 105.24 42.8001 23.642 -35.8789 -161.219 -115.014 -111.599 -104.452 GPRESSURE: 487000 69.8265 26.6385 71.2787 5.66974 -40.0721 -110.37 -158.181 -132.593 -53.8589 PRESSAVG: 487000 -13.978 -13.2596 -8.3562 -19.3219 26.7161 -5.21597 -19.6552 8.30091 6.98422 GPRESSAVG: 487000 -13.9791 -13.4589 -7.99825 -19.0786 26.6474 -4.7505 -20.1434 8.08037 7.03795 TIMING: 487000 CPU: 1287, 0.00259422/step Wall: 1287, 0.00259422/step, 0.00936803 hours remaining, 204.953125 MB of memory in use. ENERGY: 487000 614.5335 1828.9267 1876.4045 106.5484 -212554.0626 18083.0750 117.8497 0.0000 34519.2941 -155407.4306 298.8362 -189926.7246 -155311.6018 299.4022 -40.7768 -8.0348 563501.5851 6.5741 6.5688 PRESSURE: 488000 237.054 115.594 49.9453 163.178 -119.559 -126.679 -16.5972 -120.914 115.046 GPRESSURE: 488000 207.119 109.601 -23.5503 153.415 -26.067 -134.827 11.911 -131.849 148.41 PRESSAVG: 488000 40.4163 19.0027 -18.0625 2.05358 2.90321 27.6056 -26.9235 2.04977 -48.7901 GPRESSAVG: 488000 40.4276 19.5026 -18.058 1.68978 2.8062 26.7685 -26.5519 2.11706 -48.9164 TIMING: 488000 CPU: 1289.59, 0.00259413/step Wall: 1289.59, 0.00259413/step, 0.0086471 hours remaining, 204.953125 MB of memory in use. ENERGY: 488000 566.8653 1890.0784 1859.8426 115.1313 -212943.5515 18325.0685 119.4983 0.0000 34550.9231 -155516.1440 299.1100 -190067.0671 -155412.2905 299.7734 77.5136 109.8207 562459.0355 -1.8235 -1.8942 LDB: ============= START OF LOAD BALANCING ============== 1311.18 Info: useSync: 0 useProxySync: 0 LDB: ============== END OF LOAD BALANCING =============== 1311.18 LDB: =============== DONE WITH MIGRATION ================ 1311.18 LDB: ============= START OF LOAD BALANCING ============== 1311.44 LDB: Largest compute 5788 load 0.017592 is 14.6% of average load 0.120779 LDB: Average compute 0.001361 is 1.1% of average load 0.120779 LDB: TIME 1311.44 LOAD: AVG 0.120779 MAX 0.170394 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.93 MB LDB: TIME 1311.44 LOAD: AVG 0.120779 MAX 0.170394 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.93 MB LDB: TIME 1311.44 LOAD: AVG 0.120779 MAX 0.170394 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 203.93 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1311.45 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1311.45 PRESSURE: 489000 12.8235 -96.7755 -29.53 -37.8819 94.7601 -57.4573 -65.3156 -117.584 223.685 GPRESSURE: 489000 65.0797 -49.7874 -98.5481 -55.0851 127.619 -2.58165 -58.4628 -139.976 238.608 PRESSAVG: 489000 33.1724 -10.442 -10.2436 -1.52376 -21.8342 -20.4903 -20.8524 -7.65438 -20.6972 GPRESSAVG: 489000 33.2556 -10.293 -10.2659 -1.52279 -21.7909 -20.3184 -20.8539 -7.59588 -20.7409 TIMING: 489000 CPU: 1292.2, 0.00260998/step Wall: 1292.2, 0.00260998/step, 0.00797493 hours remaining, 205.468750 MB of memory in use. ENERGY: 489000 605.4055 1857.4991 1890.4966 113.1159 -213268.6639 18296.8295 115.8959 0.0000 34633.0333 -155756.3881 299.8208 -190389.4214 -155669.1931 299.0821 110.4230 143.7686 560918.7080 -3.1197 -3.0920 PRESSURE: 490000 7.40279 10.6071 23.5132 85.7832 271.432 -35.0805 112.378 36.6168 47.1896 GPRESSURE: 490000 37.5724 -25.6781 71.2451 47.4647 336.593 -59.0363 164.306 49.573 38.477 PRESSAVG: 490000 22.3704 -19.8236 38.1552 -19.2135 14.314 -17.0187 7.07971 -7.72088 -18.0766 GPRESSAVG: 490000 22.5775 -20.1512 37.5834 -19.0979 14.1578 -17.0846 7.37449 -7.15088 -18.0999 TIMING: 490000 CPU: 1294.8, 0.00260182/step Wall: 1294.8, 0.00260182/step, 0.00722727 hours remaining, 205.671875 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 490000 624.5830 1846.5853 1848.3894 108.8356 -213588.0604 18498.5155 111.1134 0.0000 34731.7234 -155818.3148 300.6752 -190550.0382 -155721.1432 299.0008 108.6748 137.5474 560680.2665 6.2026 6.2118 WRITING EXTENDED SYSTEM TO RESTART FILE AT STEP 490000 WRITING COORDINATES TO DCD FILE Equilibration.dcd AT STEP 490000 WRITING COORDINATES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART COORDINATES WRITING VELOCITIES TO RESTART FILE AT STEP 490000 FINISHED WRITING RESTART VELOCITIES PRESSURE: 491000 -25.0869 99.9437 35.9412 106.5 -245.731 64.9224 85.2089 158.257 78.8917 GPRESSURE: 491000 22.2542 84.2641 71.6062 118.5 -208.654 83.6724 46.1199 166.108 106.088 PRESSAVG: 491000 -20.3417 8.04049 -8.33026 -10.4115 -14.7756 14.8211 6.81579 11.0001 21.8422 GPRESSAVG: 491000 -20.6011 8.24314 -7.92636 -10.1681 -14.4904 14.8457 6.36673 10.5619 21.8112 TIMING: 491000 CPU: 1297.55, 0.00275041/step Wall: 1297.55, 0.00275041/step, 0.00687602 hours remaining, 205.796875 MB of memory in use. ENERGY: 491000 606.7017 1761.2975 1865.9059 108.2317 -213147.2825 18221.9041 117.7605 0.0000 34463.5505 -156001.9306 298.3536 -190465.4810 -155906.7973 298.7099 -63.9754 -26.7704 561922.7613 -4.4250 -4.4267 PRESSURE: 492000 -205.048 -38.1925 -141.777 -6.05075 -70.508 -1.44632 -117.468 -65.7465 -39.3681 GPRESSURE: 492000 -214.795 15.8721 -180.305 -25.094 -22.2357 -46.4938 -39.7086 -17.162 19.2328 PRESSAVG: 492000 14.3299 36.2735 2.51311 43.6471 -30.2646 -7.32978 -14.7558 -11.8867 18.398 GPRESSAVG: 492000 14.464 36.2999 2.4296 43.7412 -30.6624 -7.79621 -14.9927 -11.8026 18.5392 TIMING: 492000 CPU: 1300.15, 0.00259613/step Wall: 1300.15, 0.00259613/step, 0.00576917 hours remaining, 205.796875 MB of memory in use. ENERGY: 492000 632.0493 1836.2279 1850.2940 95.6083 -212872.7150 18052.8157 109.7528 0.0000 34532.9290 -155763.0380 298.9542 -190295.9669 -155664.0836 298.4939 -104.9748 -72.5993 561457.3359 0.8211 0.7803 LDB: ============= START OF LOAD BALANCING ============== 1321.75 LDB: ============== END OF LOAD BALANCING =============== 1321.75 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1321.75 LDB: ============= START OF LOAD BALANCING ============== 1322.01 LDB: Largest compute 5788 load 0.017572 is 14.6% of average load 0.120640 LDB: Average compute 0.001363 is 1.1% of average load 0.120640 LDB: TIME 1322.01 LOAD: AVG 0.12064 MAX 0.17199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 203.934 MB LDB: TIME 1322.01 LOAD: AVG 0.12064 MAX 0.17199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.066 MB LDB: TIME 1322.01 LOAD: AVG 0.12064 MAX 0.17199 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.066 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1322.01 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1322.02 PRESSURE: 493000 -154.294 193.086 -60.3239 25.4153 -261.457 147.769 -113.887 109.575 -344.475 GPRESSURE: 493000 -116.333 187.847 -17.0969 50.6141 -231.368 116.306 -71.6932 79.4555 -313.702 PRESSAVG: 493000 -19.9944 20.7454 10.3528 4.72791 26.281 -10.1458 18.1689 16.8078 4.48499 GPRESSAVG: 493000 -20.0488 20.5212 10.1168 4.59151 26.3739 -9.65937 18.3416 16.7528 4.37043 TIMING: 493000 CPU: 1302.77, 0.00262035/step Wall: 1302.77, 0.00262035/step, 0.00509512 hours remaining, 206.023438 MB of memory in use. ENERGY: 493000 688.6795 1897.0280 1842.5904 93.0370 -212835.1629 17808.6686 126.3832 0.0000 34522.4265 -155856.3496 298.8633 -190378.7761 -155757.5380 299.0007 -253.4087 -220.4678 561324.8374 3.5905 3.5652 PRESSURE: 494000 -28.6579 117.973 -110.898 -4.07188 180.341 53.771 -125.041 72.8436 -33.2547 GPRESSURE: 494000 45.5175 137.325 -94.6306 -38.3358 186.938 2.70698 -110.477 42.1118 -17.8177 PRESSAVG: 494000 9.81355 20.4676 36.7164 -13.3607 -2.75689 -7.26416 4.53866 3.23989 4.41488 GPRESSAVG: 494000 9.91534 20.5459 36.8623 -13.6592 -2.57823 -7.55162 5.01327 3.17212 4.04654 TIMING: 494000 CPU: 1305.38, 0.00260896/step Wall: 1305.38, 0.00260896/step, 0.00434826 hours remaining, 206.351562 MB of memory in use. ENERGY: 494000 590.3863 1823.6004 1862.0725 103.9750 -213328.2113 18400.8535 126.5257 0.0000 34565.2347 -155855.5632 299.2339 -190420.7979 -155761.4431 298.8971 39.4761 71.5459 563371.9560 3.8238 3.7945 PRESSURE: 495000 -296.236 40.0826 167.776 71.0444 -230.944 13.3423 177.105 143.388 -125.853 GPRESSURE: 495000 -221.164 52.0964 187.108 50.2362 -181.065 -33.1764 181.173 136.258 -148.039 PRESSAVG: 495000 -4.01291 36.007 -8.47567 7.34193 24.1145 10.507 -9.79461 9.70822 -15.6381 GPRESSAVG: 495000 -4.04031 36.0992 -8.74438 7.36536 24.0411 10.9305 -9.6211 9.57455 -15.5402 TIMING: 495000 CPU: 1307.97, 0.00259305/step Wall: 1307.97, 0.00259305/step, 0.00360145 hours remaining, 206.351562 MB of memory in use. ENERGY: 495000 585.6369 1857.4572 1867.7577 106.5963 -212349.4862 17762.3137 127.0264 0.0000 34523.0069 -155519.6912 298.8683 -190042.6982 -155424.8151 298.9849 -217.6778 -183.4229 563900.0764 1.4878 1.4869 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 -7.66844 27.6516 -8.46482 88.0574 -12.464 -43.0034 44.7219 -65.8846 -124.453 GPRESSURE: 496000 17.9506 1.09765 63.055 62.0509 -7.72435 -76.0096 41.7705 -58.1497 -57.5777 PRESSAVG: 496000 -50.0799 -22.4067 66.9056 -29.4493 29.8805 -28.7674 63.6652 -38.6314 26.4181 GPRESSAVG: 496000 -49.8189 -23.008 67.1767 -29.1322 29.6652 -28.6475 63.4967 -38.1737 26.4452 TIMING: 496000 CPU: 1310.6, 0.00262488/step Wall: 1310.6, 0.00262488/step, 0.00291654 hours remaining, 206.476562 MB of memory in use. ENERGY: 496000 601.7475 1865.0880 1874.9092 105.9617 -212765.1421 18205.5507 114.0856 0.0000 34532.4980 -155465.3014 298.9505 -189997.7994 -155362.7763 299.6915 -48.1950 -15.7838 563925.1644 2.0729 2.0972 LDB: ============= START OF LOAD BALANCING ============== 1332.19 LDB: ============== END OF LOAD BALANCING =============== 1332.19 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1332.19 LDB: ============= START OF LOAD BALANCING ============== 1332.45 LDB: Largest compute 5788 load 0.018332 is 15.2% of average load 0.120680 LDB: Average compute 0.001364 is 1.1% of average load 0.120680 LDB: TIME 1332.46 LOAD: AVG 0.12068 MAX 0.173237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 None MEM: 204.395 MB LDB: TIME 1332.46 LOAD: AVG 0.12068 MAX 0.173237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: TIME 1332.46 LOAD: AVG 0.12068 MAX 0.173237 PROXIES: TOTAL 1101 MAXPE 14 MAXPATCH 8 RefineTorusLB MEM: 204.395 MB LDB: Reverting to original mapping LDB: ============== END OF LOAD BALANCING =============== 1332.46 Info: build node-aware spanning tree with send: 1, recv: 0 with branch factor 4 Info: useSync: 0 useProxySync: 0 LDB: =============== DONE WITH MIGRATION ================ 1332.46 PRESSURE: 497000 67.5564 -173.642 -158.023 -228.441 -40.4411 -54.0097 -167.815 -94.0103 223.978 GPRESSURE: 497000 79.1682 -236.524 -86.1255 -159.877 34.0201 -15.1739 -111.952 -57.7583 237.34 PRESSAVG: 497000 -25.5126 -2.77698 10.3898 30.4137 17.9844 -11.969 3.12318 -19.5143 5.40141 GPRESSAVG: 497000 -25.7253 -2.48573 9.99186 29.9967 18.1452 -12.3836 3.02499 -19.501 5.3787 TIMING: 497000 CPU: 1313.22, 0.00261805/step Wall: 1313.22, 0.00261805/step, 0.00218171 hours remaining, 205.675781 MB of memory in use. ENERGY: 497000 601.5206 1851.2520 1847.9956 99.3061 -213072.7059 18423.7300 117.7102 0.0000 34694.5869 -155436.6045 300.3537 -190131.1914 -155341.7285 299.4965 83.6979 116.8428 562521.0465 -0.7089 -0.7338 PRESSURE: 498000 -6.90014 65.6632 73.1335 241.873 -144.864 34.9746 -123.421 8.84113 -17.0793 GPRESSURE: 498000 12.4371 124.872 28.1216 154.145 -93.873 22.1962 -115.551 75.608 21.2147 PRESSAVG: 498000 10.8572 7.17713 0.793266 -18.2505 1.79414 1.45259 -5.78678 -5.52895 -7.27728 GPRESSAVG: 498000 10.917 7.07325 1.00902 -18.0854 1.78451 1.69451 -6.09296 -5.56965 -7.27864 TIMING: 498000 CPU: 1315.81, 0.00259644/step Wall: 1315.81, 0.00259644/step, 0.00144247 hours remaining, 205.878906 MB of memory in use. ENERGY: 498000 633.7377 1822.5067 1878.5424 111.7944 -212713.3150 18133.9799 132.6737 0.0000 34618.8999 -155381.1803 299.6985 -190000.0802 -155292.3159 299.9717 -56.2812 -20.0737 562742.1255 1.7914 1.8076 PRESSURE: 499000 131.149 95.4046 -109.907 34.8575 -109.556 -63.4441 -175.072 -85.2684 -63.2328 GPRESSURE: 499000 128.574 116.388 -127.54 15.5884 -116.556 -99.5885 -164.429 -31.9747 38.0109 PRESSAVG: 499000 21.4759 -35.7247 7.53008 17.3684 2.33545 -6.1561 24.258 -15.3543 -24.5432 GPRESSAVG: 499000 21.4763 -35.5911 7.31579 16.958 2.394 -6.22003 24.8294 -15.5272 -24.5065 TIMING: 499000 CPU: 1318.41, 0.00259537/step Wall: 1318.41, 0.00259537/step, 0.000720937 hours remaining, 205.878906 MB of memory in use. ENERGY: 499000 585.8364 1857.1424 1867.5523 109.0878 -212705.9374 18079.1362 120.1528 0.0000 34737.1679 -155349.8617 300.7223 -190087.0295 -155249.4913 299.6630 -13.8799 16.6762 562870.5561 -0.2440 -0.2121 PRESSURE: 500000 -16.9139 45.021 78.1693 108.092 5.0011 58.153 66.0741 61.4693 -13.5312 GPRESSURE: 500000 55.673 56.2973 63.976 87.8356 35.8404 64.6243 31.7422 64.4022 -6.51117 PRESSAVG: 500000 0.718972 22.9824 -28.4384 51.9034 -21.6853 15.1158 -59.9362 21.1421 24.8245 GPRESSAVG: 500000 0.843499 23.0759 -28.0602 51.9798 -21.7521 15.0077 -59.9481 21.6268 25.0837 TIMING: 500000 CPU: 1320.99, 0.0025843/step Wall: 1320.99, 0.0025843/step, 0 hours remaining, 205.878906 MB of memory in use. ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG ENERGY: 500000 621.6197 1887.0857 1872.5668 93.2496 -212820.3862 18161.2916 126.8791 0.0000 34767.3351 -155290.3586 300.9835 -190057.6937 -155201.5001 300.2427 -8.4813 28.3341 562854.3287 1.2860 1.3917 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: 1342.284790 CPUTime: 1342.284790 Memory: 205.980469 MB [Partition 0][Node 0] End of program Application 48689327 resources: utime ~210703s, stime ~3378s, Rss ~214880, inblocks ~409472, outblocks ~1342093