Benchmark / test report
Container name: Singularity.namd-2.14-intel-2021a-mpi.localimage.sif
test script
#!/bin/bash
#SBATCH -N2
#SBATCH --ntasks-per-node=48
#SBATCH -J plcr-lammps-cpu-test
PLCR=${PLCR:-/net/ascratch/groups/plggsoftware/containers}
CONT=${1:-Singularity.namd-2.14-intel-2021a-mpi.localimage.sif}
echo "PLCR test: $SLURM_JOB_NAME"
echo "PLCR jobid: $SLURM_JOBID"
echo "PLCR path: $PLCR"
echo "Test performed on: "`date`
echo "Testing container: $CONT"
SHA=`dd bs=1M if=$PLCR/images/$CONT 2>/dev/null | sha256sum | cut -d' ' -f1`
echo "Container checksum: $SHA"
export I_MPI_PMI_LIBRARY=$PLCR/local/pmi2/libpmi2.so
wget https://www.ks.uiuc.edu/Research/namd/utilities/apoa1.tar.gz
tar xf apoa1.tar.gz
cd apoa1
wget https://www.ks.uiuc.edu/Research/namd/2.13/benchmarks/ns_per_day.py
srun --mpi=pmi2 --cpu-bind=cores singularity -s run -B $I_MPI_PMI_LIBRARY -B $PWD:/host_pwd --pwd /host_pwd $PLCR/images/$CONT namd2 apoa1.namd | tee apoa1.out
RC=$?
PERF=$(python2 ns_per_day.py apoa1.out | grep Nanoseconds | awk '{print $4}')
echo "Test completed, rc=$RC, Performance: $PERF [ns/day]"
test results
PLCR test: plcr-namd-cpu-test
PLCR jobid: 196738
PLCR path: /net/ascratch/groups/plggsoftware/containers
Test performed on: Tue Jan 11 16:39:46 CET 2022
Testing container: Singularity.namd-2.14-intel-2021a-mpi.localimage.sif
Container checksum: 1f343b7b3c67228201efb0406b57048a644791e27479c1b7c60da8e421bccfa4
Charm++> Running on MPI version: 3.1
Charm++> level of thread support used: MPI_THREAD_SINGLE (desired: MPI_THREAD_SINGLE)
Charm++> Running in non-SMP mode: 96 processes (PEs)
Charm++> Using recursive bisection (scheme 3) for topology aware partitions
Converse/Charm++ Commit ID: v6.10.2-0-g7bf00fa-namd-charm-6.10.2-build-2020-Aug-05-556
Warning> Randomization of virtual memory (ASLR) is turned on in the kernel, thread migration may not work! Run 'echo 0 > /proc/sys/kernel/randomize_va_space' as root to disable it, or try running with '+isomalloc_sync'.
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 2 hosts (2 sockets x 24 cores x 1 PUs = 48-way SMP)
Charm++> cpu topology info is gathered in 0.007 seconds.
Info: NAMD 2.14 for Linux-x86_64-MPI
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. Chem. Phys. 153:044130 (2020) doi:10.1063/5.0014475
Info: in all publications reporting results obtained with NAMD.
Info:
Info: Based on Charm++/Converse 61002 for mpi-linux-x86_64-mpicxx
Info: Built Fri Oct 1 11:48:31 UTC 2021 by easybuild on builder01.ares.cyfronet.pl
Info: 1 NAMD 2.14 Linux-x86_64-MPI 96 ac0129 plgczuchr
Info: Running on 96 processors, 96 nodes, 2 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 0.0199162 s
Info: 6454.01 MB of memory in use based on /proc/self/stat
Info: Configuration file is apoa1.namd
Info: Working in the current directory /host_pwd
TCL: Suspending until startup complete.
Info: SIMULATION PARAMETERS:
Info: TIMESTEP 1
Info: NUMBER OF STEPS 500
Info: STEPS PER CYCLE 20
Info: PERIODIC CELL BASIS 1 108.861 0 0
Info: PERIODIC CELL BASIS 2 0 108.861 0
Info: PERIODIC CELL BASIS 3 0 0 77.758
Info: PERIODIC CELL CENTER 0 0 0
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 PATCHES FROM PROCESSOR 0
Info: MIN ATOMS PER PATCH 40
Info: INITIAL TEMPERATURE 300
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: NO DCD TRAJECTORY OUTPUT
Info: NO EXTENDED SYSTEM TRAJECTORY OUTPUT
Info: NO VELOCITY DCD OUTPUT
Info: NO FORCE DCD OUTPUT
Info: OUTPUT FILENAME /usr/tmp/apoa1-out
Info: BINARY OUTPUT FILES WILL BE USED
Info: NO RESTART FILE
Info: SWITCHING ACTIVE
Info: SWITCHING ON 10
Info: SWITCHING OFF 12
Info: PAIRLIST DISTANCE 13.5
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
Info: HYDROGEN GROUP CUTOFF 2.5
Info: PATCH DIMENSION 16
Info: CROSSTERM ENERGY INCLUDED IN DIHEDRAL
Info: TIMING OUTPUT STEPS 20
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 108 108 80
Info: PME MAXIMUM GRID SPACING 1.5
Info: Attempting to read FFTW data from system
Info: Attempting to read FFTW data from FFTW_NAMD_2.14_Linux-x86_64-MPI_FFTW3.txt
Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done.
Info: Writing FFTW data to FFTW_NAMD_2.14_Linux-x86_64-MPI_FFTW3.txt
Info: FULL ELECTROSTATIC EVALUATION FREQUENCY 4
Info: USING VERLET I (r-RESPA) MTS SCHEME.
Info: C1 SPLITTING OF LONG RANGE ELECTROSTATICS
Info: PLACING ATOMS IN PATCHES BY HYDROGEN GROUPS
Info: RANDOM NUMBER SEED 74269
Info: USE HYDROGEN BONDS? NO
Info: COORDINATE PDB apoa1.pdb
Info: STRUCTURE FILE apoa1.psf
Info: PARAMETER file: XPLOR format! (default)
Info: PARAMETERS par_all22_prot_lipid.xplor
Info: PARAMETERS par_all22_popc.xplor
Info: USING ARITHMETIC MEAN TO COMBINE L-J SIGMA PARAMETERS
Info: SUMMARY OF PARAMETERS:
Info: 177 BONDS
Info: 435 ANGLES
Info: 446 DIHEDRAL
Info: 45 IMPROPER
Info: 0 CROSSTERM
Info: 83 VDW
Info: 6 VDW_PAIRS
Info: 0 NBTHOLE_PAIRS
Info: TIME FOR READING PSF FILE: 1.12948
Info: Reading pdb file apoa1.pdb
Info: TIME FOR READING PDB FILE: 0.178932
Info:
Info: ****************************
Info: STRUCTURE SUMMARY:
Info: 92224 ATOMS
Info: 70660 BONDS
Info: 74136 ANGLES
Info: 74130 DIHEDRALS
Info: 1402 IMPROPERS
Info: 0 CROSSTERMS
Info: 0 EXCLUSIONS
Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE)
Info: 276669 DEGREES OF FREEDOM
Info: 32992 HYDROGEN GROUPS
Info: 4 ATOMS IN LARGEST HYDROGEN GROUP
Info: 32992 MIGRATION GROUPS
Info: 4 ATOMS IN LARGEST MIGRATION GROUP
Info: TOTAL MASS = 553785 amu
Info: TOTAL CHARGE = -14 e
Info: MASS DENSITY = 0.997951 g/cm^3
Info: ATOM DENSITY = 0.100081 atoms/A^3
Info: *****************************
Info:
Info: Entering startup at 1.85347 s, 6480.24 MB of memory in use
Info: Startup phase 0 took 0.000386887 s, 6480.24 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.0966051 s, 6502.27 MB of memory in use
Info: NONBONDED TABLE R-SQUARED SPACING: 0.0625
Info: NONBONDED TABLE SIZE: 769 POINTS
Info: ABSOLUTE IMPRECISION IN FAST TABLE FORCE: 2.64698e-23 AT 11.9138
Info: RELATIVE IMPRECISION IN FAST TABLE FORCE: 1.40436e-16 AT 11.9138
Info: INCONSISTENCY IN FAST TABLE ENERGY VS FORCE: 0.000325096 AT 11.9556
Info: ABSOLUTE IMPRECISION IN SCOR TABLE FORCE: 4.10282e-22 AT 11.9138
Info: RELATIVE IMPRECISION IN SCOR TABLE FORCE: 3.56912e-15 AT 11.9138
Info: INCONSISTENCY IN SCOR TABLE ENERGY VS FORCE: 0.000324844 AT 11.9556
Info: ABSOLUTE IMPRECISION IN VDWA TABLE ENERGY: 9.86076e-32 AT 11.8295
Info: RELATIVE IMPRECISION IN VDWA TABLE ENERGY: 6.75473e-14 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWA TABLE FORCE: 4.62223e-32 AT 11.9138
Info: RELATIVE IMPRECISION IN VDWA TABLE FORCE: 2.12237e-15 AT 11.9138
Info: INCONSISTENCY IN VDWA TABLE ENERGY VS FORCE: 0.0040507 AT 0.251946
Info: ABSOLUTE IMPRECISION IN VDWB TABLE ENERGY: 4.1359e-25 AT 11.8295
Info: RELATIVE IMPRECISION IN VDWB TABLE ENERGY: 7.56853e-15 AT 11.9138
Info: ABSOLUTE IMPRECISION IN VDWB TABLE FORCE: 3.87741e-26 AT 11.9138
Info: RELATIVE IMPRECISION IN VDWB TABLE FORCE: 5.97409e-16 AT 11.9138
Info: INCONSISTENCY IN VDWB TABLE ENERGY VS FORCE: 0.00150189 AT 0.251946
Info: Startup phase 2 took 0.00376821 s, 6502.27 MB of memory in use
Info: Startup phase 3 took 0.00033551 s, 6502.27 MB of memory in use
Info: Startup phase 4 took 0.000457697 s, 6502.27 MB of memory in use
Info: Startup phase 5 took 0.000323363 s, 6502.27 MB of memory in use
Info: PATCH GRID IS 6 (PERIODIC) BY 6 (PERIODIC) BY 4 (PERIODIC)
Info: PATCH GRID IS 1-AWAY BY 1-AWAY BY 1-AWAY
Info: REMOVING COM VELOCITY 0.00117959 0.0289175 0.0202933
Info: LARGEST PATCH (56) HAS 718 ATOMS
Info: TORUS A SIZE 2 USING 0 1
Info: TORUS B SIZE 1 USING 0
Info: TORUS C SIZE 1 USING 0
Info: TORUS MINIMAL MESH SIZE IS 2 BY 1 BY 1
Info: Placed 100% of base nodes on same physical node as patch
Info: Startup phase 6 took 0.0229927 s, 6522.18 MB of memory in use
Info: PME using 54 and 54 processors for FFT and reciprocal sum.
Info: PME GRID LOCATIONS: 1 3 5 7 9 11 13 14 15 17 ...
Info: PME TRANS LOCATIONS: 1 2 4 6 8 9 10 12 14 16 ...
Info: PME USING 54 GRID NODES AND 54 TRANS NODES
Info: Startup phase 7 took 0.237147 s, 6522.18 MB of memory in use
Info: Startup phase 8 took 0.000329841 s, 6522.18 MB of memory in use
Info: Startup phase 9 took 0.00118247 s, 6522.18 MB of memory in use
Info: Startup phase 10 took 0.000286656 s, 6522.18 MB of memory in use
Info: Startup phase 11 took 0.00509775 s, 6522.18 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 12 took 0.000563781 s, 6522.18 MB of memory in use
Info: CREATING 3355 COMPUTE OBJECTS
Info: Startup phase 13 took 0.000525036 s, 6522.18 MB of memory in use
Info: useSync: 1 useProxySync: 0
Info: Startup phase 14 took 0.000409928 s, 6522.18 MB of memory in use
Info: Startup phase 15 took 0.000189669 s, 6522.18 MB of memory in use
Info: Finished startup at 2.22407 s, 6522.18 MB of memory in use
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 12352.4560 14603.1480 4549.0710 48.1064 -362073.7645 24229.5349 0.0000 0.0000 82752.2738 -223539.1745 301.0300 -306291.4483 -223524.8471 301.0300 -2568.6722 -3582.2552 921491.4634 -2568.6722 -3582.2552
ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8139 24319.4028 0.0000 0.0000 75223.8495 -222872.4568 273.6437 -298096.3063 -223478.1933 273.6437 -3192.4046 -3497.3100 921491.4634 -3192.4046 -3497.3100
ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7683 24512.0184 0.0000 0.0000 61082.0538 -221790.8263 222.1997 -282872.8801 -223476.2572 222.1997 -4269.6705 -3354.1995 921491.4634 -4269.6705 -3354.1995
ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2899 24689.8976 0.0000 0.0000 54714.9832 -221665.5374 199.0381 -276380.5206 -223477.2855 199.0381 -4381.8240 -3200.6934 921491.4634 -4381.8240 -3200.6934
ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8940 24849.5782 0.0000 0.0000 58070.8721 -222575.0709 211.2459 -280645.9429 -223447.0515 211.2459 -3364.1638 -3048.1292 921491.4634 -3364.1638 -3048.1292
ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2978 25088.6268 0.0000 0.0000 59867.7844 -223079.1299 217.7825 -282946.9144 -223360.7362 217.7825 -2383.2336 -2851.6446 921491.4634 -2383.2336 -2851.6446
ENERGY: 6 18385.4957 25630.3461 5063.5878 191.5051 -349783.2220 25459.6300 0.0000 0.0000 52507.9934 -222544.6639 191.0096 -275052.6573 -223356.7143 191.0096 -2314.8215 -2605.9943 921491.4634 -2314.8215 -2605.9943
ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0127 25887.6540 0.0000 0.0000 42953.1287 -221679.2674 156.2517 -264632.3961 -223352.8546 156.2517 -2593.7689 -2341.6008 921491.4634 -2593.7689 -2341.6008
ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3011 26266.0180 0.0000 0.0000 42465.0707 -221790.4524 154.4763 -264255.5231 -223296.4326 154.4763 -2188.9233 -2107.2008 921491.4634 -2188.9233 -2107.2008
ENERGY: 9 20060.8538 18806.4011 5223.1938 258.7496 -344109.9403 26591.7250 0.0000 0.0000 50541.8170 -222627.1999 183.8572 -273169.0170 -223230.8081 183.8572 -1151.0630 -1886.9945 921491.4634 -1151.0630 -1886.9945
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 10 14350.7486 17395.0176 5234.2194 265.4605 -342745.2672 26963.6420 0.0000 0.0000 55373.6415 -223162.5376 201.4341 -278536.1791 -223232.0099 201.4341 -586.8331 -1656.6306 921491.4634 -586.8331 -1656.6306
ENERGY: 11 18841.9141 17384.8949 5236.2376 263.7888 -341713.0267 27435.0799 0.0000 0.0000 49899.6949 -222651.4165 181.5214 -272551.1114 -223231.3824 181.5214 -1087.7148 -1401.1293 921491.4634 -1087.7148 -1401.1293
ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2133 27945.8079 0.0000 0.0000 40727.6954 -221906.7856 148.1562 -262634.4809 -223172.5608 148.1562 -1887.2024 -1155.3184 921491.4634 -1887.2024 -1155.3184
ENERGY: 13 25810.1551 20340.2227 5243.3633 239.3557 -340247.5482 28408.4749 0.0000 0.0000 38364.5170 -221841.4595 139.5596 -260205.9766 -223110.9482 139.5596 -1878.7364 -948.4508 921491.4634 -1878.7364 -948.4508
ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4722 28840.3581 0.0000 0.0000 43120.5706 -222527.8867 156.8608 -265648.4574 -223112.7579 156.8608 -1024.8384 -790.0061 921491.4634 -1024.8384 -790.0061
ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9011 29330.1992 0.0000 0.0000 46274.3874 -222871.0545 168.3335 -269145.4419 -223114.1842 168.3335 -276.1127 -654.0182 921491.4634 -276.1127 -654.0182
ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7438 29909.1301 0.0000 0.0000 43310.7888 -222477.2328 157.5527 -265788.0216 -223107.6648 157.5527 -215.9501 -534.2013 921491.4634 -215.9501 -534.2013
ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3076 30497.9369 0.0000 0.0000 39857.6662 -221933.4195 144.9912 -261791.0857 -223067.7877 144.9912 -418.5177 -445.9259 921491.4634 -418.5177 -445.9259
ENERGY: 18 23242.4117 20468.5288 5310.2672 142.6286 -344641.7090 31004.0216 0.0000 0.0000 42309.0085 -222164.8425 153.9085 -264473.8510 -223068.8510 153.9085 -264.8018 -408.6299 921491.4634 -264.8018 -408.6299
ENERGY: 19 18143.9401 20989.5296 5316.6991 131.8194 -346529.5495 31434.4327 0.0000 0.0000 47714.3022 -222798.8265 173.5715 -270513.1287 -223071.3651 173.5715 41.9018 -392.2661 921491.4634 41.9018 -392.2661
LDB: ============= START OF LOAD BALANCING ============== 2.44564
LDB: ============== END OF LOAD BALANCING =============== 2.4459
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 2.44654
TIMING: 20 CPU: 0.245743, 0.0107933/step Wall: 0.245743, 0.0107933/step, 0.0014391 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1515 31862.6116 0.0000 0.0000 47960.4282 -222914.8277 174.4669 -270875.2559 -223082.7602 174.4669 -133.8112 -346.5456 921491.4634 -133.8112 -346.5456
ENERGY: 21 24039.1423 23261.1504 5329.8150 124.9653 -349366.5697 32291.6375 0.0000 0.0000 42039.3837 -222280.4754 152.9277 -264319.8591 -223063.1332 152.9277 -740.3951 -247.6202 921491.4634 -740.3951 -247.6202
ENERGY: 22 27739.0451 24128.7771 5344.8281 128.0343 -349763.5536 32625.8388 0.0000 0.0000 37948.0934 -221848.9367 138.0447 -259797.0302 -223062.3003 138.0447 -901.2298 -130.9895 921491.4634 -901.2298 -130.9895
ENERGY: 23 23247.6167 24272.4991 5370.4269 134.1642 -349332.6446 32798.0367 0.0000 0.0000 41280.9382 -222228.9628 150.1687 -263509.9011 -223063.4048 150.1687 -121.6531 -27.8471 921491.4634 -121.6531 -27.8471
ENERGY: 24 16511.8018 23459.5972 5407.7262 142.1780 -348420.3085 32880.6047 0.0000 0.0000 47144.4570 -222873.9437 171.4986 -270018.4007 -223056.8656 171.4986 942.5312 70.4536 921491.4634 942.5312 70.4536
ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2600 32989.6209 0.0000 0.0000 47486.3028 -222816.2116 172.7421 -270302.5145 -223053.2172 172.7421 1272.0521 195.5281 921491.4634 1272.0521 195.5281
ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8433 33136.3765 0.0000 0.0000 43029.5317 -222160.8739 156.5296 -265190.4057 -223051.5342 156.5296 769.4265 319.1968 921491.4634 769.4265 319.1968
ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8182 33225.3827 0.0000 0.0000 42147.2259 -221903.0560 153.3200 -264050.2819 -223051.1649 153.3200 220.6607 393.1597 921491.4634 220.6607 393.1597
ENERGY: 28 21041.4522 17329.1339 5601.2360 173.7564 -347813.2804 33197.2139 0.0000 0.0000 47975.5932 -222494.8948 174.5220 -270470.4880 -223001.5667 174.5220 79.1068 399.7478 921491.4634 79.1068 399.7478
ENERGY: 29 15396.3271 18061.9472 5634.3634 178.8635 -348340.9351 33114.0517 0.0000 0.0000 52817.3032 -223138.0791 192.1348 -275955.3823 -223013.8472 192.1348 -116.7878 392.2542 921491.4634 -116.7878 392.2542
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2985 33060.9288 0.0000 0.0000 48617.0318 -222863.4077 176.8554 -271480.4395 -223014.4696 176.8554 -820.6931 415.3195 921491.4634 -820.6931 415.3195
ENERGY: 31 27694.5951 21259.1820 5664.2790 184.9293 -348929.5882 33008.3025 0.0000 0.0000 39136.7132 -221981.5872 142.3686 -261118.3004 -223012.7189 142.3686 -1451.9805 460.8914 921491.4634 -1451.9805 460.8914
ENERGY: 32 30068.2854 22087.7452 5665.1959 186.2529 -348469.1900 32843.5150 0.0000 0.0000 35956.7802 -221661.4154 130.8009 -257618.1956 -222879.6155 130.8009 -898.8254 477.0670 921491.4634 -898.8254 477.0670
ENERGY: 33 21814.4413 21866.1208 5662.7076 186.8472 -347503.8046 32533.7074 0.0000 0.0000 43073.5125 -222366.4677 156.6896 -265439.9803 -222875.1210 156.6896 944.3633 439.8052 921491.4634 944.3633 439.8052
ENERGY: 34 13147.3108 20822.2764 5661.3994 187.1344 -346393.9751 32190.4003 0.0000 0.0000 51261.5112 -223123.9426 186.4753 -274385.4538 -222873.5741 186.4753 2726.2720 368.4771 921491.4634 2726.2720 368.4771
ENERGY: 35 14939.6595 19533.2380 5664.6046 187.4826 -345707.8424 31926.7436 0.0000 0.0000 50536.7217 -222919.3924 183.8387 -273456.1141 -222870.5849 183.8387 3009.1614 277.1952 921491.4634 3009.1614 277.1952
ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5533 31727.7262 0.0000 0.0000 43465.0627 -222071.4671 158.1140 -265536.5298 -222792.6591 158.1140 1784.3271 140.1454 921491.4634 1784.3271 140.1454
ENERGY: 37 27662.2271 18555.9996 5686.0165 189.1736 -346400.2312 31489.4432 0.0000 0.0000 41035.8278 -221781.5434 149.2771 -262817.3712 -222776.0500 149.2771 189.9688 -80.8843 921491.4634 189.9688 -80.8843
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TIMING: 40 CPU: 0.457468, 0.0105863/step Wall: 0.457468, 0.0105863/step, 0.00135269 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 60 CPU: 0.669059, 0.0105795/step Wall: 0.669059, 0.0105795/step, 0.00129305 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 63 17514.2895 20290.2285 5745.1998 191.8569 -338254.7864 24925.5376 0.0000 0.0000 46858.5846 -222729.0897 170.4587 -269587.6742 -222547.7672 170.4587 -1126.2161 -1146.3289 921491.4634 -1126.2161 -1146.3289
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 77 22199.2675 22223.0497 5809.9321 192.8995 -336701.6730 23613.9739 0.0000 0.0000 40464.2915 -222198.2588 147.1980 -262662.5502 -222417.3385 147.1980 -599.8257 -2169.1061 921491.4634 -599.8257 -2169.1061
ENERGY: 78 17886.0019 22851.3492 5805.4285 195.2662 -337741.3150 23553.3821 0.0000 0.0000 44753.0527 -222696.8345 162.7993 -267449.8872 -222421.1600 162.7993 -1412.5335 -2278.9366 921491.4634 -1412.5335 -2278.9366
ENERGY: 79 18108.1443 22595.1005 5794.6681 196.2478 -338412.9952 23516.3124 0.0000 0.0000 45459.4053 -222743.1168 165.3688 -268202.5221 -222423.9068 165.3688 -2660.1325 -2353.4763 921491.4634 -2660.1325 -2353.4763
TIMING: 80 CPU: 0.879296, 0.0105118/step Wall: 0.879296, 0.0105118/step, 0.00122638 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 98 19979.7556 22958.8352 5756.3117 214.8681 -335616.8423 22188.2113 0.0000 0.0000 41993.4227 -222525.4376 152.7605 -264518.8603 -222347.6392 152.7605 -3206.5489 -2272.3420 921491.4634 -3206.5489 -2272.3420
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LDB: ============= START OF LOAD BALANCING ============== 3.29152
LDB: Largest compute 200 load 0.158689 is 27.9% of average load 0.569708
LDB: Average compute 0.017500 is 3.1% of average load 0.569708
LDB: Partitioning computes with target load 0.056971
LDB: Increased migratable compute count from 2736 to 2998
LDB: Largest unpartitionable compute is 0.022154
LDB: ============== END OF LOAD BALANCING =============== 3.29362
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 3.295
Info: Initial time: 96 CPUs 0.0105922 s/step 0.122595 days/ns 6522.18 MB memory
TIMING: 100 CPU: 1.09398, 0.010734/step Wall: 1.09398, 0.010734/step, 0.00119267 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 100 23587.3020 20475.3728 5773.0376 205.1509 -335896.4614 22125.7986 0.0000 0.0000 41455.8051 -222273.9944 150.8048 -263729.7995 -222326.1719 150.8048 -2788.3919 -2294.3879 921491.4634 -2788.3919 -2294.3879
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LDB: ============== END OF LOAD BALANCING =============== 3.50753
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 3.50804
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 180 CPU: 1.94241, 0.0105892/step Wall: 1.94241, 0.0105892/step, 0.00094126 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 180 19770.2943 19384.7964 5738.8341 156.9935 -334084.3516 21065.2913 0.0000 0.0000 45324.2214 -222643.9207 164.8771 -267968.1421 -222142.6339 164.8771 -2684.8629 -2671.3561 921491.4634 -2684.8629 -2671.3561
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ENERGY: 186 19266.0405 19234.9571 5686.4352 181.9571 -332240.0925 21043.7456 0.0000 0.0000 44391.5887 -222435.3683 161.4844 -266826.9570 -222129.2879 161.4844 -2596.4732 -2731.4263 921491.4634 -2596.4732 -2731.4263
ENERGY: 187 22073.2967 19471.4303 5678.7398 184.6336 -333156.1114 21076.9261 0.0000 0.0000 42449.0055 -222222.0793 154.4178 -264671.0848 -222130.9071 154.4178 -3641.8536 -2802.0866 921491.4634 -3641.8536 -2802.0866
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 4.35688
LDB: Largest compute 166 load 0.061503 is 10.9% of average load 0.566060
LDB: Average compute 0.015907 is 2.8% of average load 0.566060
LDB: TIME 4.3586 LOAD: AVG 0.56606 MAX 0.84856 PROXIES: TOTAL 814 MAXPE 10 MAXPATCH 8 None MEM: 6522.18 MB
LDB: TIME 4.36075 LOAD: AVG 0.56606 MAX 0.58547 PROXIES: TOTAL 814 MAXPE 10 MAXPATCH 8 TorusLB MEM: 6522.18 MB
LDB: ============== END OF LOAD BALANCING =============== 4.3648
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 4.36643
Info: Initial time: 96 CPUs 0.01056 s/step 0.122223 days/ns 6522.18 MB memory
TIMING: 200 CPU: 2.16079, 0.010919/step Wall: 2.16079, 0.010919/step, 0.000909919 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 201 23380.1030 18674.3333 5716.2802 191.4189 -334751.7122 21239.1337 0.0000 0.0000 43222.4697 -222327.9736 157.2315 -265550.4433 -222100.1072 157.2315 -4546.2005 -2661.1901 921491.4634 -4546.2005 -2661.1901
ENERGY: 202 23622.8117 18850.8449 5722.5980 192.1474 -334305.2997 21243.2748 0.0000 0.0000 42432.5589 -222241.0640 154.3580 -264673.6229 -222096.8284 154.3580 -3005.0519 -2588.0014 921491.4634 -3005.0519 -2588.0014
ENERGY: 203 20743.8945 19130.0390 5729.2400 192.0764 -333501.9363 21215.8250 0.0000 0.0000 44059.6987 -222431.1628 160.2771 -266490.8615 -222093.6420 160.2771 -1046.8258 -2512.4435 921491.4634 -1046.8258 -2512.4435
ENERGY: 204 17862.6124 19486.9556 5734.1463 191.2124 -332722.2190 21188.8399 0.0000 0.0000 45629.4720 -222628.9804 165.9875 -268258.4524 -222116.6996 165.9875 452.9932 -2462.2929 921491.4634 452.9932 -2462.2929
ENERGY: 205 18189.0790 19868.9414 5735.7153 189.6741 -332398.2541 21197.9182 0.0000 0.0000 44690.7149 -222526.2111 162.5725 -267216.9260 -222099.8055 162.5725 731.8535 -2447.6353 921491.4634 731.8535 -2447.6353
ENERGY: 206 20668.8901 20170.9986 5732.9811 187.6404 -332716.3423 21241.8387 0.0000 0.0000 42439.0584 -222274.9351 154.3816 -264713.9934 -222100.3392 154.3816 -230.6568 -2488.2937 921491.4634 -230.6568 -2488.2937
ENERGY: 207 21693.8031 20338.2890 5726.5434 185.3060 -333603.9780 21289.8997 0.0000 0.0000 42143.6913 -222226.4453 153.3072 -264370.1366 -222103.0927 153.3072 -1896.3478 -2585.9683 921491.4634 -1896.3478 -2585.9683
ENERGY: 208 20293.2702 20371.8903 5718.1572 182.8654 -334789.2364 21322.2406 0.0000 0.0000 44428.6270 -222472.1858 161.6191 -266900.8128 -222122.6307 161.6191 -3669.0641 -2719.7951 921491.4634 -3669.0641 -2719.7951
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 210 21385.1734 20194.2567 5705.3139 178.4614 -336615.7755 21385.1092 0.0000 0.0000 45251.4335 -222516.0275 164.6123 -267767.4609 -222108.2009 164.6123 -6091.3662 -2896.2626 921491.4634 -6091.3662 -2896.2626
ENERGY: 211 24099.1928 19985.8631 5704.9372 176.9105 -336667.8915 21415.1473 0.0000 0.0000 43031.7285 -222254.1121 156.5376 -265285.8406 -222106.8534 156.5376 -5900.2977 -2885.1009 921491.4634 -5900.2977 -2885.1009
ENERGY: 212 23739.2710 19730.8222 5710.0295 176.0352 -336013.6215 21412.5979 0.0000 0.0000 42995.1637 -222249.7020 156.4046 -265244.8657 -222104.2312 156.4046 -4424.1002 -2820.3210 921491.4634 -4424.1002 -2820.3210
ENERGY: 213 20150.2161 19524.5248 5720.1721 175.9508 -334874.6432 21380.5548 0.0000 0.0000 45418.7805 -222504.4441 165.2210 -267923.2246 -222097.3829 165.2210 -2174.3117 -2725.0841 921491.4634 -2174.3117 -2725.0841
ENERGY: 214 17315.5529 19421.7449 5733.3058 176.6827 -333645.3925 21358.4482 0.0000 0.0000 46958.4702 -222681.1879 170.8220 -269639.6581 -222093.7401 170.8220 -143.6685 -2626.0578 921491.4634 -143.6685 -2626.0578
ENERGY: 215 18210.5055 19441.9744 5746.5772 178.1492 -332787.3312 21379.5592 0.0000 0.0000 45302.6745 -222527.8910 164.7987 -267830.5656 -222091.0441 164.7987 784.0015 -2554.0367 921491.4634 784.0015 -2554.0367
ENERGY: 216 20973.4717 19522.5063 5756.9571 180.1770 -332560.1052 21436.4832 0.0000 0.0000 42442.1787 -222248.3312 154.3930 -264690.5099 -222073.6150 154.3930 420.9901 -2541.5429 921491.4634 420.9901 -2541.5429
ENERGY: 217 21778.3867 19581.4821 5762.2415 182.5517 -333010.6749 21497.2702 0.0000 0.0000 41983.6750 -222225.0677 152.7251 -264208.7427 -222064.4459 152.7251 -882.1699 -2598.7244 921491.4634 -882.1699 -2598.7244
ENERGY: 218 20165.9156 19540.0891 5761.2415 184.9927 -333856.1138 21546.6557 0.0000 0.0000 44178.6836 -222478.5355 160.7099 -266657.2191 -222068.8149 160.7099 -2628.0653 -2703.9747 921491.4634 -2628.0653 -2703.9747
ENERGY: 219 19429.8639 19413.3931 5754.3577 187.2447 -334778.0700 21596.8805 0.0000 0.0000 45751.9299 -222644.4002 166.4329 -268396.3300 -222073.1714 166.4329 -4457.7332 -2810.5238 921491.4634 -4457.7332 -2810.5238
TIMING: 220 CPU: 2.30876, 0.00739881/step Wall: 2.30876, 0.00739881/step, 0.000575463 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 222 23735.1224 19085.7307 5717.7679 191.2893 -335388.9904 21700.3074 0.0000 0.0000 42702.0390 -222256.7336 155.3383 -264958.7726 -222075.6631 155.3383 -5368.7278 -2838.7016 921491.4634 -5368.7278 -2838.7016
ENERGY: 223 20286.4336 19110.8426 5708.3528 191.5579 -334633.3903 21665.5239 0.0000 0.0000 45168.7533 -222501.9262 164.3115 -267670.6795 -222072.2450 164.3115 -3322.8076 -2753.9474 921491.4634 -3322.8076 -2753.9474
ENERGY: 224 17721.9818 19276.3017 5703.4615 191.3517 -333831.1549 21637.4890 0.0000 0.0000 46650.8782 -222649.6910 169.7031 -269300.5692 -222098.2840 169.7031 -1151.0970 -2650.6854 921491.4634 -1151.0970 -2650.6854
ENERGY: 225 18451.5608 19639.7348 5703.5482 190.8347 -333424.4637 21647.4585 0.0000 0.0000 45301.5806 -222489.7461 164.7947 -267791.3267 -222079.9372 164.7947 226.2573 -2563.9720 921491.4634 226.2573 -2563.9720
ENERGY: 226 20569.7732 20147.6374 5707.2429 190.0457 -333606.5684 21686.9378 0.0000 0.0000 43034.1678 -222270.7636 156.5465 -265304.9314 -222078.6796 156.5465 530.9033 -2526.3323 921491.4634 530.9033 -2526.3323
ENERGY: 227 21011.1676 20670.4532 5712.3895 189.0770 -334317.7209 21728.2281 0.0000 0.0000 42721.7945 -222284.6112 155.4101 -265006.4057 -222080.2090 155.4101 -104.6489 -2553.6074 921491.4634 -104.6489 -2553.6074
ENERGY: 228 19866.2927 21035.8344 5716.6482 188.0081 -335312.4256 21761.2920 0.0000 0.0000 44242.5386 -222501.8116 160.9422 -266744.3502 -222102.7885 160.9422 -1440.0181 -2625.9673 921491.4634 -1440.0181 -2625.9673
ENERGY: 229 19874.0812 21137.5587 5718.5477 187.0043 -336264.4457 21796.8117 0.0000 0.0000 44976.5837 -222573.8584 163.6125 -267550.4421 -222086.0483 163.6125 -3234.4607 -2710.7215 921491.4634 -3234.4607 -2710.7215
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 230 21999.2456 20926.2538 5717.1889 185.9786 -336838.6555 21834.6447 0.0000 0.0000 43751.0552 -222424.2887 159.1543 -266175.3439 -222088.6902 159.1543 -4902.3779 -2766.0557 921491.4634 -4902.3779 -2766.0557
ENERGY: 231 23806.6618 20470.3273 5713.0793 184.9073 -336794.0743 21849.7230 0.0000 0.0000 42506.4015 -222262.9740 154.6266 -264769.3755 -222089.4815 154.6266 -5730.6842 -2773.7615 921491.4634 -5730.6842 -2773.7615
ENERGY: 232 22812.6531 19886.6602 5707.7133 183.7520 -336072.1008 21820.0133 0.0000 0.0000 43315.5693 -222345.7395 157.5701 -265661.3089 -222098.2748 157.5701 -5301.5937 -2731.4986 921491.4634 -5301.5937 -2731.4986
ENERGY: 233 20035.6404 19318.2044 5703.4910 182.6157 -334889.2824 21760.7373 0.0000 0.0000 45350.0988 -222538.4947 164.9712 -267888.5935 -222089.6816 164.9712 -3899.2118 -2646.7387 921491.4634 -3899.2118 -2646.7387
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ENERGY: 235 19419.0965 18603.4162 5705.8180 179.9133 -332789.1742 21702.6093 0.0000 0.0000 44750.4958 -222427.8251 162.7900 -267178.3209 -222083.1198 162.7900 -820.1737 -2429.4349 921491.4634 -820.1737 -2429.4349
ENERGY: 236 20566.0777 18629.1001 5714.2865 178.3391 -332585.8836 21721.5009 0.0000 0.0000 43477.4013 -222299.1779 158.1588 -265776.5792 -222073.0110 158.1588 -108.6481 -2371.7043 921491.4634 -108.6481 -2371.7043
ENERGY: 237 20196.0057 18940.2031 5726.8243 176.7459 -333068.3173 21749.0153 0.0000 0.0000 43898.3780 -222381.1451 159.6902 -266279.5231 -222063.3596 159.6902 -172.1586 -2373.2011 921491.4634 -172.1586 -2373.2011
ENERGY: 238 19419.4411 19404.0884 5740.6977 175.0128 -333964.3138 21778.9040 0.0000 0.0000 44901.2437 -222544.9261 163.3384 -267446.1699 -222065.9769 163.3384 -987.6011 -2425.5308 921491.4634 -987.6011 -2425.5308
ENERGY: 239 20428.8615 19846.5439 5752.8836 173.1946 -334966.8364 21816.7506 0.0000 0.0000 44416.4634 -222532.1388 161.5749 -266948.6022 -222068.9816 161.5749 -2385.1779 -2499.0795 921491.4634 -2385.1779 -2499.0795
TIMING: 240 CPU: 2.45569, 0.00734616/step Wall: 2.45569, 0.00734616/step, 0.000530556 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 240 22861.0420 20119.9134 5760.6909 171.4213 -335766.3613 21854.4250 0.0000 0.0000 42641.4775 -222357.3912 155.1180 -264998.8687 -222074.0946 155.1180 -3844.9083 -2568.3895 921491.4634 -3844.9083 -2568.3895
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 260 CPU: 2.60294, 0.00736281/step Wall: 2.60294, 0.00736281/step, 0.000490854 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 280 CPU: 2.75114, 0.00740989/step Wall: 2.75114, 0.00740989/step, 0.000452827 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 5.10824
LDB: Largest compute 3535 load 0.075961 is 10.6% of average load 0.714020
LDB: Average compute 0.019882 is 2.8% of average load 0.714020
LDB: TIME 5.11004 LOAD: AVG 0.71402 MAX 0.740921 PROXIES: TOTAL 814 MAXPE 10 MAXPATCH 8 None MEM: 6522.18 MB
LDB: TIME 5.11065 LOAD: AVG 0.71402 MAX 0.740921 PROXIES: TOTAL 814 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 6522.18 MB
LDB: TIME 5.11081 LOAD: AVG 0.71402 MAX 0.740921 PROXIES: TOTAL 814 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 6522.18 MB
LDB: ============== END OF LOAD BALANCING =============== 5.11124
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 5.11224
Info: Initial time: 96 CPUs 0.00740601 s/step 0.0857177 days/ns 6522.18 MB memory
TIMING: 300 CPU: 2.90582, 0.007734/step Wall: 2.90582, 0.00773401/step, 0.000429667 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 320 CPU: 3.05433, 0.00742559/step Wall: 3.05433, 0.00742559/step, 0.00037128 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 323 21976.7006 21085.8079 5695.4506 181.8003 -337194.0735 22550.8100 0.0000 0.0000 43361.4904 -222342.0139 157.7372 -265703.5042 -222061.4458 157.7372 -3808.3605 -2616.6944 921491.4634 -3808.3605 -2616.6944
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ENERGY: 326 18959.6361 20052.8005 5675.9627 186.2078 -334820.0095 22490.4165 0.0000 0.0000 44971.8224 -222483.1635 163.5951 -267454.9859 -222059.6101 163.5951 -572.2143 -2503.0558 921491.4634 -572.2143 -2503.0558
ENERGY: 327 20020.7820 19506.2795 5669.7116 187.2139 -334851.2520 22513.0142 0.0000 0.0000 44550.7426 -222403.5082 162.0634 -266954.2508 -222059.8753 162.0634 -657.4992 -2506.5013 921491.4634 -657.4992 -2506.5013
ENERGY: 328 20934.1979 19092.0093 5666.7484 187.7399 -335303.4701 22549.7449 0.0000 0.0000 44493.2356 -222379.7942 161.8542 -266873.0298 -222061.7253 161.8542 -1393.2038 -2547.3518 921491.4634 -1393.2038 -2547.3518
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 330 21142.6833 18933.5043 5673.1988 187.2569 -336566.3107 22617.7575 0.0000 0.0000 45495.0147 -222516.8951 165.4984 -268011.9098 -222062.1144 165.4984 -3602.9588 -2673.3213 921491.4634 -3602.9588 -2673.3213
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ENERGY: 332 22513.8605 19292.8541 5689.3391 185.0893 -336383.5010 22636.4040 0.0000 0.0000 43697.6287 -222368.3253 158.9600 -266065.9540 -222061.8452 158.9600 -4514.5070 -2704.7030 921491.4634 -4514.5070 -2704.7030
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ENERGY: 337 20420.1633 19649.7063 5693.3319 179.7347 -334824.3548 22536.4219 0.0000 0.0000 43995.5998 -222349.3969 160.0439 -266344.9967 -222040.1017 160.0439 -1064.7184 -2460.5860 921491.4634 -1064.7184 -2460.5860
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TIMING: 340 CPU: 3.20262, 0.00741444/step Wall: 3.20262, 0.00741444/step, 0.000329531 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 343 21993.5597 20596.8907 5695.1198 181.5548 -337132.3408 22633.1268 0.0000 0.0000 43686.5574 -222345.5315 158.9197 -266032.0889 -222053.2441 158.9197 -3217.8264 -2399.3476 921491.4634 -3217.8264 -2399.3476
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ENERGY: 345 18694.7360 20199.0882 5702.3270 182.4513 -335224.1267 22568.7532 0.0000 0.0000 45351.4661 -222525.3048 164.9762 -267876.7709 -222058.0547 164.9762 -1576.2392 -2261.7961 921491.4634 -1576.2392 -2261.7961
ENERGY: 346 19350.9890 19892.9543 5701.0894 182.7368 -334783.0713 22565.1332 0.0000 0.0000 44652.5021 -222437.6665 162.4335 -267090.1686 -222056.8248 162.4335 -1239.3024 -2211.7782 921491.4634 -1239.3024 -2211.7782
ENERGY: 347 20669.8296 19583.9410 5696.3950 182.8447 -334881.4376 22581.1977 0.0000 0.0000 43831.1329 -222336.0968 159.4456 -266167.2297 -222056.9466 159.4456 -1358.8147 -2194.9213 921491.4634 -1358.8147 -2194.9213
ENERGY: 348 21062.2472 19315.9903 5689.3479 182.7918 -335425.6657 22604.2195 0.0000 0.0000 44195.9876 -222375.0813 160.7729 -266571.0689 -222064.0941 160.7729 -1766.2767 -2218.9158 921491.4634 -1766.2767 -2218.9158
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 356 19622.4371 20015.8109 5694.4280 181.9402 -334758.7682 22674.4072 0.0000 0.0000 44153.0889 -222416.6558 160.6168 -266569.7448 -222053.0955 160.6168 -1622.0265 -2446.8267 921491.4634 -1622.0265 -2446.8267
ENERGY: 357 20687.2713 20255.1055 5697.1707 182.0215 -335288.0636 22700.2941 0.0000 0.0000 43438.0180 -222328.1824 158.0156 -265766.2004 -222042.2323 158.0156 -2061.3608 -2486.6663 921491.4634 -2061.3608 -2486.6663
ENERGY: 358 20785.4068 20424.8430 5696.9832 182.1295 -336225.9468 22730.2411 0.0000 0.0000 44019.5824 -222386.7609 160.1311 -266406.3432 -222043.9938 160.1311 -2636.8581 -2541.3594 921491.4634 -2636.8581 -2541.3594
ENERGY: 359 20493.6441 20484.4986 5694.4424 182.1894 -337270.5917 22762.0660 0.0000 0.0000 45152.8980 -222500.8533 164.2538 -267653.7512 -222046.0995 164.2538 -3161.2176 -2593.4282 921491.4634 -3161.2176 -2593.4282
TIMING: 360 CPU: 3.35193, 0.00746543/step Wall: 3.35193, 0.00746544/step, 0.000290323 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 366 19854.2639 19578.5649 5722.5902 180.3919 -334923.1922 22780.3495 0.0000 0.0000 44422.2475 -222384.7842 161.5959 -266807.0317 -222057.2771 161.5959 -1392.6929 -2417.6864 921491.4634 -1392.6929 -2417.6864
ENERGY: 367 20741.0598 19662.8836 5732.9484 180.1165 -335098.3151 22794.3488 0.0000 0.0000 43662.6186 -222324.3394 158.8326 -265986.9580 -222058.3707 158.8326 -2104.1276 -2437.9270 921491.4634 -2104.1276 -2437.9270
ENERGY: 368 20561.5939 19748.2122 5739.6691 179.8275 -335728.0866 22808.6646 0.0000 0.0000 44272.8407 -222417.2786 161.0524 -266690.1194 -222068.2906 161.0524 -2928.4887 -2487.3071 921491.4634 -2928.4887 -2487.3071
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3703 19815.7286 5738.6028 179.1429 -337296.0546 22846.3043 0.0000 0.0000 44920.4947 -222493.4110 163.4084 -267413.9057 -222062.2619 163.4084 -4081.4434 -2576.8190 921491.4634 -4081.4434 -2576.8190
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ENERGY: 372 22964.3597 19665.2852 5722.4283 178.5955 -337391.7861 22854.0831 0.0000 0.0000 43672.6558 -222334.3785 158.8691 -266007.0343 -222060.3188 158.8691 -3189.3381 -2552.6173 921491.4634 -3189.3381 -2552.6173
ENERGY: 373 21253.1599 19603.3418 5713.4759 178.7080 -336784.3106 22822.4876 0.0000 0.0000 44782.9953 -222430.1421 162.9082 -267213.1374 -222050.3106 162.9082 -2037.0650 -2511.6657 921491.4634 -2037.0650 -2511.6657
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ENERGY: 375 18893.7030 19735.2396 5703.0316 180.0533 -335443.7680 22766.6828 0.0000 0.0000 45660.9723 -222504.0853 166.1021 -268165.0577 -222047.0936 166.1021 -539.4863 -2439.8662 921491.4634 -539.4863 -2439.8662
ENERGY: 376 19884.0275 19962.1766 5703.2010 181.1433 -335321.8625 22772.8696 0.0000 0.0000 44434.3277 -222384.1167 161.6399 -266818.4445 -222050.5521 161.6399 -874.6225 -2439.6904 921491.4634 -874.6225 -2439.6904
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TIMING: 380 CPU: 3.5022, 0.00751344/step Wall: 3.5022, 0.00751344/step, 0.000250448 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 5.8594
LDB: Largest compute 3393 load 0.075896 is 10.7% of average load 0.709758
LDB: Average compute 0.019791 is 2.8% of average load 0.709758
LDB: TIME 5.86112 LOAD: AVG 0.709758 MAX 0.746841 PROXIES: TOTAL 814 MAXPE 10 MAXPATCH 8 None MEM: 6522.18 MB
LDB: TIME 5.86173 LOAD: AVG 0.709758 MAX 0.746841 PROXIES: TOTAL 814 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 6522.18 MB
LDB: TIME 5.8619 LOAD: AVG 0.709758 MAX 0.736751 PROXIES: TOTAL 814 MAXPE 10 MAXPATCH 8 RefineTorusLB MEM: 6522.18 MB
LDB: ============== END OF LOAD BALANCING =============== 5.86236
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 5.86338
Info: Benchmark time: 96 CPUs 0.00747671 s/step 0.086536 days/ns 6522.18 MB memory
TIMING: 400 CPU: 3.6579, 0.00778515/step Wall: 3.6579, 0.00778515/step, 0.000216254 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 402 22444.0481 19835.9108 5715.8942 173.8391 -338107.6285 23109.6383 0.0000 0.0000 44436.8096 -222391.4884 161.6489 -266828.2980 -222049.2220 161.6489 -4939.3793 -2681.7023 921491.4634 -4939.3793 -2681.7023
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 420 CPU: 3.80358, 0.00728412/step Wall: 3.80358, 0.00728412/step, 0.000161869 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 438 19935.1533 20278.6097 5724.6883 179.3849 -336899.4577 23173.5518 0.0000 0.0000 45148.1332 -222459.9366 164.2365 -267608.0698 -222051.5660 164.2365 -1493.0939 -2145.0881 921491.4634 -1493.0939 -2145.0881
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TIMING: 440 CPU: 3.95089, 0.00736523/step Wall: 3.95089, 0.00736523/step, 0.000122754 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 443 21064.3319 19487.0719 5727.6164 194.9329 -337369.3147 23320.0157 0.0000 0.0000 45118.1112 -222457.2347 164.1273 -267575.3459 -222048.5989 164.1273 -2448.1651 -2220.3531 921491.4634 -2448.1651 -2220.3531
ENERGY: 444 20449.3367 19357.2685 5725.4094 195.8735 -336464.1919 23301.5275 0.0000 0.0000 44987.7183 -222447.0580 163.6530 -267434.7763 -222057.9790 163.6530 -2090.2101 -2206.4399 921491.4634 -2090.2101 -2206.4399
ENERGY: 445 20125.5611 19307.2513 5723.6512 195.6942 -335759.3912 23283.8138 0.0000 0.0000 44708.7162 -222414.7034 162.6380 -267123.4196 -222046.5420 162.6380 -1846.9627 -2201.6925 921491.4634 -1846.9627 -2201.6925
ENERGY: 446 19947.6807 19324.9002 5722.5429 194.3235 -335494.5708 23276.0450 0.0000 0.0000 44620.2954 -222408.7831 162.3164 -267029.0785 -222046.1612 162.3164 -1800.7518 -2216.7293 921491.4634 -1800.7518 -2216.7293
ENERGY: 447 19914.2850 19416.0208 5722.2106 191.8641 -335769.4401 23282.7457 0.0000 0.0000 44816.5098 -222425.8042 163.0301 -267242.3139 -222046.8335 163.0301 -1993.3111 -2253.0602 921491.4634 -1993.3111 -2253.0602
ENERGY: 448 20187.5923 19583.6799 5722.5764 188.5554 -336503.1803 23303.8903 0.0000 0.0000 45065.6684 -222451.2176 163.9365 -267516.8861 -222059.3472 163.9365 -2372.1876 -2303.7898 921491.4634 -2372.1876 -2303.7898
ENERGY: 449 20877.4060 19832.6987 5723.5712 184.8596 -337500.9076 23334.5922 0.0000 0.0000 45101.1689 -222446.6110 164.0657 -267547.7799 -222047.7090 164.0657 -2827.1078 -2356.1406 921491.4634 -2827.1078 -2356.1406
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 450 21754.4853 20108.1303 5724.4775 181.0897 -338419.3257 23364.6242 0.0000 0.0000 44854.3109 -222432.2077 163.1677 -267286.5186 -222048.7851 163.1677 -3116.6754 -2394.3895 921491.4634 -3116.6754 -2394.3895
ENERGY: 451 22355.5901 20357.7259 5724.7143 177.6517 -338952.0918 23381.8007 0.0000 0.0000 44542.7000 -222411.9091 162.0341 -266954.6091 -222048.8237 162.0341 -3074.2531 -2405.7797 921491.4634 -3074.2531 -2405.7797
ENERGY: 452 22246.2015 20536.0139 5723.8953 174.8859 -338927.1549 23378.0944 0.0000 0.0000 44452.9210 -222415.1429 161.7075 -266868.0640 -222059.6360 161.7075 -2659.9604 -2384.7567 921491.4634 -2659.9604 -2384.7567
ENERGY: 453 21399.8728 20641.1316 5722.2878 173.1350 -338392.7947 23354.5908 0.0000 0.0000 44683.7047 -222418.0720 162.5470 -267101.7767 -222043.5361 162.5470 -2048.3338 -2342.4667 921491.4634 -2048.3338 -2342.4667
ENERGY: 454 20248.3385 20654.1378 5720.2217 172.3637 -337567.1429 23320.6903 0.0000 0.0000 45008.1479 -222443.2431 163.7273 -267451.3911 -222041.8381 163.7273 -1453.4579 -2293.1449 921491.4634 -1453.4579 -2293.1449
ENERGY: 455 19486.7911 20584.7124 5718.4843 172.5169 -336790.6467 23290.4025 0.0000 0.0000 45086.5802 -222451.1593 164.0126 -267537.7395 -222040.8560 164.0126 -1151.8824 -2255.8570 921491.4634 -1151.8824 -2255.8570
ENERGY: 456 19493.3726 20440.6803 5717.7555 173.4248 -336350.1092 23274.9634 0.0000 0.0000 44811.4738 -222438.4388 163.0118 -267249.9126 -222055.3479 163.0118 -1305.5006 -2245.5823 921491.4634 -1305.5006 -2245.5823
ENERGY: 457 20047.4933 20251.9436 5718.5579 174.9241 -336395.8178 23277.8278 0.0000 0.0000 44521.8716 -222403.1995 161.9583 -266925.0711 -222049.4125 161.9583 -1906.4165 -2263.5013 921491.4634 -1906.4165 -2263.5013
ENERGY: 458 20585.8438 20019.2723 5720.7060 176.6081 -336835.0969 23294.7177 0.0000 0.0000 44632.7898 -222405.1592 162.3618 -267037.9489 -222051.2815 162.3618 -2684.6986 -2301.0426 921491.4634 -2684.6986 -2301.0426
ENERGY: 459 20903.4948 19784.9689 5724.0021 178.1984 -337468.1649 23318.6988 0.0000 0.0000 45113.9374 -222444.8645 164.1121 -267558.8019 -222053.1404 164.1121 -3350.5830 -2341.5795 921491.4634 -3350.5830 -2341.5795
TIMING: 460 CPU: 4.0991, 0.00741062/step Wall: 4.0991, 0.00741062/step, 8.23402e-05 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6140 19597.9062 5728.0971 179.4910 -338014.3768 23341.8007 0.0000 0.0000 45423.8571 -222480.6107 165.2395 -267904.4678 -222064.6827 165.2395 -3669.8199 -2365.2410 921491.4634 -3669.8199 -2365.2410
ENERGY: 461 21862.8763 19507.1072 5732.5752 180.4333 -338251.6214 23355.3942 0.0000 0.0000 45154.6141 -222458.6210 164.2601 -267613.2351 -222058.0498 164.2601 -3556.1663 -2361.1797 921491.4634 -3556.1663 -2361.1797
ENERGY: 462 22264.2257 19487.8105 5736.4822 180.9531 -337988.7166 23351.1094 0.0000 0.0000 44559.9292 -222408.2065 162.0968 -266968.1357 -222056.7205 162.0968 -2954.8198 -2323.4248 921491.4634 -2954.8198 -2323.4248
ENERGY: 463 21821.1793 19513.9012 5738.9360 181.1160 -337284.1024 23326.9486 0.0000 0.0000 44313.4569 -222388.5643 161.2002 -266702.0212 -222054.6233 161.2002 -2012.4423 -2264.0776 921491.4634 -2012.4423 -2264.0776
ENERGY: 464 20535.2462 19559.9269 5739.2518 181.0096 -336389.3838 23291.1951 0.0000 0.0000 44654.0264 -222428.7278 162.4391 -267082.7542 -222058.5722 162.4391 -1050.9225 -2205.5266 921491.4634 -1050.9225 -2205.5266
ENERGY: 465 19322.7828 19631.8852 5737.2898 180.7155 -335701.1532 23259.7402 0.0000 0.0000 45094.5684 -222474.1713 164.0416 -267568.7397 -222052.9381 164.0416 -512.3344 -2174.4005 921491.4634 -512.3344 -2174.4005
ENERGY: 466 19088.4511 19708.3582 5733.2106 180.2808 -335443.7725 23245.0615 0.0000 0.0000 45020.7903 -222467.6199 163.7733 -267488.4102 -222052.9778 163.7733 -630.3311 -2182.6707 921491.4634 -630.3311 -2182.6707
ENERGY: 467 19841.8071 19783.1745 5727.6703 179.7757 -335721.0952 23249.4542 0.0000 0.0000 44523.6658 -222415.5475 161.9649 -266939.2133 -222054.3488 161.9649 -1393.6025 -2232.5920 921491.4634 -1393.6025 -2232.5920
ENERGY: 468 20761.8483 19845.4947 5721.5089 179.2779 -336451.5668 23265.8138 0.0000 0.0000 44291.6576 -222385.9656 161.1209 -266677.6232 -222056.3583 161.1209 -2508.6710 -2314.1337 921491.4634 -2508.6710 -2314.1337
ENERGY: 469 21236.3015 19910.2028 5715.6823 178.8504 -337458.3205 23284.3975 0.0000 0.0000 44720.3194 -222412.5665 162.6802 -267132.8859 -222046.0743 162.6802 -3596.7401 -2405.7968 921491.4634 -3596.7401 -2405.7968
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1729 19972.8941 5710.9491 178.5947 -338383.2512 23297.0687 0.0000 0.0000 45346.4567 -222466.1150 164.9579 -267812.5717 -222047.6082 164.9579 -4259.6990 -2477.6827 921491.4634 -4259.6990 -2477.6827
ENERGY: 471 21732.8676 20054.6843 5707.9626 178.5890 -338913.2459 23297.5101 0.0000 0.0000 45471.3360 -222470.2964 165.4122 -267941.6324 -222047.5352 165.4122 -4290.5679 -2504.3171 921491.4634 -4290.5679 -2504.3171
ENERGY: 472 22081.2361 20161.5559 5707.0090 178.9047 -338870.6776 23279.4508 0.0000 0.0000 45028.5290 -222433.9922 163.8014 -267462.5212 -222059.5051 163.8014 -3659.7356 -2479.9179 921491.4634 -3659.7356 -2479.9179
ENERGY: 473 21866.1363 20289.3433 5707.9842 179.6165 -338307.7202 23240.7381 0.0000 0.0000 44634.5167 -222389.3852 162.3681 -267023.9019 -222043.8532 162.3681 -2556.3611 -2408.1652 921491.4634 -2556.3611 -2408.1652
ENERGY: 474 20842.9705 20372.0992 5710.2160 180.7466 -337438.4565 23189.2366 0.0000 0.0000 44733.2301 -222409.9574 162.7272 -267143.1876 -222041.2613 162.7272 -1295.5520 -2316.2722 921491.4634 -1295.5520 -2316.2722
ENERGY: 475 19674.2080 20371.7679 5712.9875 182.2512 -336604.2327 23142.3836 0.0000 0.0000 45070.2135 -222450.4209 163.9530 -267520.6344 -222039.4523 163.9530 -344.6444 -2232.2120 921491.4634 -344.6444 -2232.2120
ENERGY: 476 19235.7862 20282.0278 5715.7682 184.0125 -336100.0917 23115.8485 0.0000 0.0000 45106.0630 -222460.5854 164.0835 -267566.6484 -222053.6131 164.0835 -92.4044 -2183.0647 921491.4634 -92.4044 -2183.0647
ENERGY: 477 19704.7251 20145.9816 5718.4976 185.9230 -336101.8802 23114.2958 0.0000 0.0000 44812.3205 -222420.1368 163.0149 -267232.4572 -222044.8404 163.0149 -667.4940 -2171.8223 921491.4634 -667.4940 -2171.8223
ENERGY: 478 20493.4777 19974.7640 5721.0254 187.7262 -336537.4047 23131.2478 0.0000 0.0000 44627.0329 -222402.1308 162.3409 -267029.1637 -222047.4100 162.3409 -1807.1598 -2198.7951 921491.4634 -1807.1598 -2198.7951
ENERGY: 479 21125.3057 19793.3956 5723.3295 189.2099 -337215.5847 23156.6788 0.0000 0.0000 44802.1576 -222425.5076 162.9779 -267227.6652 -222050.5453 162.9779 -3089.8510 -2246.7912 921491.4634 -3089.8510 -2246.7912
TIMING: 480 CPU: 4.24518, 0.00730379/step Wall: 4.24518, 0.00730379/step, 4.05766e-05 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0325 19623.1964 5725.3111 190.1901 -337854.6789 23181.5134 0.0000 0.0000 45051.6815 -222458.7541 163.8856 -267510.4356 -222064.6200 163.8856 -4077.7319 -2291.4884 921491.4634 -4077.7319 -2291.4884
ENERGY: 481 22092.4853 19510.0432 5727.0952 190.6351 -338199.2484 23196.7973 0.0000 0.0000 45041.3370 -222440.8553 163.8480 -267482.1923 -222052.5256 163.8480 -4466.2387 -2305.6726 921491.4634 -4466.2387 -2305.6726
ENERGY: 482 22186.3469 19466.6792 5728.4963 190.3598 -338044.5421 23192.7488 0.0000 0.0000 44865.8521 -222414.0590 163.2096 -267279.9111 -222051.4103 163.2096 -4059.3092 -2278.0608 921491.4634 -4059.3092 -2278.0608
ENERGY: 483 21553.1417 19511.5743 5729.5660 189.3227 -337426.2189 23165.8752 0.0000 0.0000 44861.8970 -222414.8419 163.1953 -267276.7389 -222048.7662 163.1953 -2964.1716 -2216.4109 921491.4634 -2964.1716 -2216.4109
ENERGY: 484 20460.8929 19631.1938 5730.2465 187.5455 -336590.8894 23126.1362 0.0000 0.0000 45003.6033 -222451.2712 163.7107 -267454.8745 -222059.8737 163.7107 -1565.2422 -2143.1847 921491.4634 -1565.2422 -2143.1847
ENERGY: 485 19688.7723 19800.2992 5730.5256 185.2458 -335902.5876 23092.8480 0.0000 0.0000 44955.5727 -222449.3241 163.5360 -267404.8968 -222045.9601 163.5360 -422.1567 -2086.8733 921491.4634 -422.1567 -2086.8733
ENERGY: 486 19602.5429 19954.8178 5729.7197 182.4662 -335612.3576 23080.3816 0.0000 0.0000 44645.9117 -222416.5177 162.4096 -267062.4294 -222044.6755 162.4096 87.3183 -2070.0980 921491.4634 87.3183 -2070.0980
ENERGY: 487 19881.0928 20072.0216 5727.4347 179.4360 -335846.4488 23091.0551 0.0000 0.0000 44503.3492 -222392.0594 161.8910 -266895.4086 -222045.2402 161.8910 -192.2344 -2106.8838 921491.4634 -192.2344 -2106.8838
ENERGY: 488 20125.2100 20156.1365 5723.5441 176.4338 -336552.5452 23118.8622 0.0000 0.0000 44827.0554 -222425.3033 163.0685 -267252.3586 -222057.1930 163.0685 -1145.7529 -2194.6675 921491.4634 -1145.7529 -2194.6675
ENERGY: 489 20526.8870 20236.4613 5718.5748 173.8639 -337540.4652 23156.7314 0.0000 0.0000 45266.1003 -222461.8465 164.6656 -267727.9467 -222045.6078 164.6656 -2511.2400 -2316.7062 921491.4634 -2511.2400 -2316.7062
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7485 20292.9025 5712.8912 171.8438 -338458.1356 23196.4881 0.0000 0.0000 45213.5629 -222459.6985 164.4745 -267673.2615 -222048.2200 164.4745 -3823.4034 -2437.4151 921491.4634 -3823.4034 -2437.4151
ENERGY: 491 22430.4636 20312.1364 5707.3795 170.5404 -338984.5788 23226.0939 0.0000 0.0000 44733.0090 -222404.9561 162.7264 -267137.9650 -222049.4630 162.7264 -4629.6930 -2524.6211 921491.4634 -4629.6930 -2524.6211
ENERGY: 492 22612.9547 20289.6814 5702.9944 170.0207 -338937.5811 23232.7207 0.0000 0.0000 44542.1950 -222387.0143 162.0323 -266929.2092 -222060.3852 162.0323 -4606.8520 -2557.4726 921491.4634 -4606.8520 -2557.4726
ENERGY: 493 21558.2191 20260.7377 5700.7779 170.3200 -338358.0631 23214.0538 0.0000 0.0000 45033.8227 -222420.1318 163.8207 -267453.9545 -222046.5893 163.8207 -3796.3816 -2540.0993 921491.4634 -3796.3816 -2540.0993
ENERGY: 494 20068.3371 20225.0264 5700.9805 171.2193 -337454.3834 23183.0796 0.0000 0.0000 45622.2473 -222483.4931 165.9612 -268105.7405 -222044.0860 165.9612 -2500.8990 -2482.1066 921491.4634 -2500.8990 -2482.1066
ENERGY: 495 19383.2467 20186.8304 5703.5926 172.5416 -336566.9886 23159.4626 0.0000 0.0000 45484.1231 -222477.1917 165.4587 -267961.3148 -222041.5556 165.4587 -1249.6835 -2407.3053 921491.4634 -1249.6835 -2407.3053
ENERGY: 496 19722.4836 20130.6475 5708.0350 174.0933 -335998.7156 23154.2637 0.0000 0.0000 44699.5272 -222409.6654 162.6046 -267109.1925 -222049.0664 162.6046 -478.8996 -2343.4749 921491.4634 -478.8996 -2343.4749
ENERGY: 497 20212.6669 20059.9179 5713.4612 175.7242 -335952.5042 23166.3546 0.0000 0.0000 44261.0290 -222363.3504 161.0095 -266624.3794 -222042.7494 161.0095 -421.0231 -2316.7927 921491.4634 -421.0231 -2316.7927
ENERGY: 498 20182.0165 19957.1217 5718.5596 177.2604 -336366.4933 23189.3586 0.0000 0.0000 44728.2538 -222413.9227 162.7091 -267142.1765 -222044.5213 162.7091 -993.4677 -2331.6471 921491.4634 -993.4677 -2331.6471
ENERGY: 499 20158.0676 19847.7310 5722.4089 178.6361 -337058.4825 23219.2405 0.0000 0.0000 45439.2651 -222493.1333 165.2956 -267932.3984 -222047.2056 165.2956 -2020.8685 -2376.3389 921491.4634 -2020.8685 -2376.3389
Info: Benchmark time: 96 CPUs 0.00732196 s/step 0.0847449 days/ns 6522.18 MB memory
TIMING: 500 CPU: 4.39036, 0.00725908/step Wall: 4.39036, 0.00725908/step, 0 hours remaining, 6522.175781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 500 20974.8934 19756.6585 5724.4523 179.8271 -337741.4195 23251.1011 0.0000 0.0000 45359.0788 -222495.4083 165.0039 -267854.4872 -222061.0901 165.0039 -3197.5165 -2425.4139 921491.4634 -3197.5165 -2425.4139
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500
WRITING COORDINATES TO OUTPUT FILE AT STEP 500
The last position output (seq=-2) takes 0.001 seconds, 6522.176 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.001 seconds, 6522.176 MB of memory in use
====================================================
WallClock: 6.619925 CPUTime: 6.619925 Memory: 6522.175781 MB
[Partition 0][Node 0] End of program
Test completed, rc=0, Performance: 9.90717 [ns/day]