Started by timer
Building on master in workspace /var/lib/jenkins/workspace/NAMD-Run
executing script:
SW_CONFIG="/scratch/jenkins/applications/config"
PYTHONPATH="/sw/tools/bin:/sw/tools/bin:$PYTHONPATH"
SW_WORKDIR="/scratch/jenkins/sw_workdir"
SW_ROOT="/scratch/jenkins/applications"
PATH="/sw/tools/bin:/sw/tools/bin:$PATH"
echo $PATH $SW_CONFIG $PYTHONPATH SW_WORKDIR > /dev/null
export SW_CONFIG=$SW_CONFIG
export SW_WORKDIR=$SW_WORKDIR
cd $SW_ROOT
cd namd/2.10/cle5.2_gnu5.1.0
swtestwait
Waiting for submitted job to finish ...
Waiting for submitted job to finish ...
Waiting for submitted job to finish ...
Waiting for submitted job to finish ...
Waiting for submitted job to finish ...
Waiting for submitted job to finish ...
Waiting for submitted job to finish ...
Waiting for submitted job to finish ...
Waiting for submitted job to finish ...
Submitted job finished.
Displaying output ...
#clear out status file since re-testing
rm -f status
cd ${SW_WORKDIR}
tar -xf /sw/sources/${PACKAGE}/testcases/apoa1.tar.gz
mv apoa1/* .
cat > namd.pbs << EOF
#!/bin/bash
#PBS -N namd.apoa1
#PBS -j oe
#PBS -l nodes=1:ppn=32,walltime=01:00:00
set -o verbose
cd \$PBS_O_WORKDIR
NAMD_BIN=${SW_BLDDIR}/bin/namd2
aprun -n 4 \$NAMD_BIN apoa1.namd > apoa1.namd.out
total=\`grep "ENERGY: 500" apoa1.namd.out | cut -d" " -f73| cut -d. -f1\`
echo \$total
if [ "\$total" == "-222495" ]; then
echo "verified" > ${SW_BLDDIR}/status
else
echo "unverified" > ${SW_BLDDIR}/status
fi
grep WallClock apoa1.namd.out | awk '{print "YVALUE=",\$2}' \
| sed 's/ //g' > ${SW_BLDDIR}/wallclock
grep CPUTime apoa1.namd.out | awk '{print "YVALUE=",\$4}' \
| sed 's/ //g' > ${SW_BLDDIR}/cputime
grep Memory apoa1.namd.out | awk '{print "YVALUE=",\$4}' \
| sed 's/ //g' > ${SW_BLDDIR}/memory
JOBID=\`echo \$PBS_JOBID | cut -d "." -f1 \`
chmod 775 ${SW_BLDDIR}/status
rm ${SW_BLDDIR}/.running
cat \${JOBID}.OU >> ${SW_BLDDIR}/test.log
cat apoa1.namd.out >> ${SW_BLDDIR}/test.log
chmod 664 ${SW_BLDDIR}/test.log
EOF
#submit job and touch .running file - marker to infrastructure that
qsub namd.pbs &> ${SW_BLDDIR}/.running
# qsub returns 0 on successful job launch, so if failure return 1
if [ $? -ne 0 ]; then
echo "Error submitting job"
rm -f .running
exit 1
else
echo "Job submitted"
cat ${SW_BLDDIR}/.running
exit 2
fi
Job submitted
Job submitted to account: jnc
158102.jyc
['/scratch/jenkins/applications/namd/2.10']
/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2)
Charm++> Running on Gemini (GNI) with 4 processes
Charm++> static SMSG
Charm++> SMSG memory: 19.8KB
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++> Cray TLB page size: 2048K
Charm++> Running in non-SMP mode: numPes 4
Charm++> Using recursive bisection (scheme 3) for topology aware partitions
Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 1 unique compute nodes (32-way SMP).
Info: NAMD 2.10 for CRAY-XT-ugni
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 60601 for gni-crayxc
Info: Built Mon Apr 4 02:39:38 CDT 2016 by inca on jyc1
Info: Running on 4 processors, 4 nodes, 1 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 0.00662407 s
Info: 3101.62 MB of memory in use based on /proc/self/stat
Info: Configuration file is apoa1.namd
Info: Working in the current directory /mnt/abc/scratch/jenkins/sw_workdir/retest/2016-04-04T05:57:02.041005/namd_2.10_cle5.2_gnu5.1.0
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: 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_2.10_CRAY-XT-ugni_FFTW3.txt
Info: Optimizing 6 FFT steps. 1... 2... 3... 4... 5... 6... Done.
Info: Writing FFTW data to FFTW_NAMD_2.10_CRAY-XT-ugni_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: 1.54084
Info: TIME FOR READING PDB FILE: 0.384812
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 3.00802 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.000198229 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.19687 s, 3149.39 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: Startup phase 2 took 0.000981102 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.000125787 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.000379106 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.00010623 s, 3149.39 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 4 USING 0
Info: TORUS B SIZE 1 USING 0
Info: TORUS C SIZE 1 USING 0
Info: TORUS MINIMAL MESH SIZE IS 1 BY 1 BY 1
Info: Placed 100% of base nodes on same physical node as patch
Info: Startup phase 6 took 0.0447126 s, 3167.95 MB of memory in use
Info: PME using 4 and 4 processors for FFT and reciprocal sum.
Info: PME GRID LOCATIONS: 0 1 2 3
Info: PME TRANS LOCATIONS: 0 1 2 3
Info: PME USING 4 GRID NODES AND 4 TRANS NODES
Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done.
Info: Startup phase 7 took 0.42295 s, 3167.95 MB of memory in use
Info: Startup phase 8 took 0.00745577 s, 3175.95 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.000503803 s, 3175.95 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.0056103 s, 3175.95 MB of memory in use
Info: Startup phase 11 took 0.000191691 s, 3175.95 MB of memory in use
Info: Startup phase 12 took 0.000215937 s, 3175.95 MB of memory in use
Info: Finished startup at 3.68832 s, 3175.95 MB of memory 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 -362073.7644 24229.5343 0.0000 0.0000 82752.2738 -223539.1750 301.0300 -306291.4487 -223524.8476 301.0300 -2568.6725 -3582.2555 921491.4634 -2568.6725 -3582.2555
ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8137 24319.4022 0.0000 0.0000 75223.8495 -222872.4573 273.6437 -298096.3067 -223478.1937 273.6437 -3192.4049 -3497.3102 921491.4634 -3192.4049 -3497.3102
ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7682 24512.0178 0.0000 0.0000 61082.0538 -221790.8268 222.1997 -282872.8806 -223476.2576 222.1997 -4269.6708 -3354.1998 921491.4634 -4269.6708 -3354.1998
ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2897 24689.8970 0.0000 0.0000 54714.9832 -221665.5378 199.0381 -276380.5211 -223477.2859 199.0381 -4381.8243 -3200.6937 921491.4634 -4381.8243 -3200.6937
ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8940 24849.5776 0.0000 0.0000 58070.8721 -222575.0715 211.2459 -280645.9435 -223447.0521 211.2459 -3364.1640 -3048.1295 921491.4634 -3364.1640 -3048.1295
ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2977 25088.6262 0.0000 0.0000 59867.7844 -223079.1305 217.7825 -282946.9149 -223360.7367 217.7825 -2383.2338 -2851.6449 921491.4634 -2383.2338 -2851.6449
ENERGY: 6 18385.4957 25630.3462 5063.5878 191.5051 -349783.2220 25459.6294 0.0000 0.0000 52507.9934 -222544.6645 191.0096 -275052.6578 -223356.7149 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946
ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0127 25887.6534 0.0000 0.0000 42953.1287 -221679.2679 156.2517 -264632.3966 -223352.8551 156.2517 -2593.7691 -2341.6010 921491.4634 -2593.7691 -2341.6010
ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3010 26266.0174 0.0000 0.0000 42465.0707 -221790.4528 154.4763 -264255.5236 -223296.4330 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011
ENERGY: 9 20060.8537 18806.4012 5223.1938 258.7496 -344109.9402 26591.7245 0.0000 0.0000 50541.8171 -222627.2004 183.8572 -273169.0175 -223230.8086 183.8572 -1151.0633 -1886.9948 921491.4634 -1151.0633 -1886.9948
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 -342745.2671 26963.6414 0.0000 0.0000 55373.6415 -223162.5380 201.4341 -278536.1795 -223232.0103 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309
ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0265 27435.0793 0.0000 0.0000 49899.6949 -222651.4169 181.5214 -272551.1118 -223231.3828 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296
ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2134 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4816 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187
ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5483 28408.4744 0.0000 0.0000 38364.5171 -221841.4602 139.5596 -260205.9773 -223110.9489 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511
ENERGY: 14 18229.5293 21618.1812 5255.0116 219.9345 -339811.4723 28840.3575 0.0000 0.0000 43120.5707 -222527.8874 156.8608 -265648.4581 -223112.7586 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064
ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9012 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4426 -223114.1849 168.3335 -276.1130 -654.0185 921491.4634 -276.1130 -654.0185
ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7438 29909.1296 0.0000 0.0000 43310.7888 -222477.2333 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016
ENERGY: 17 24285.5817 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0862 -223067.7882 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262
ENERGY: 18 23242.4117 20468.5288 5310.2672 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8515 153.9085 -264.8020 -408.6302 921491.4634 -264.8020 -408.6302
ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5495 31434.4322 0.0000 0.0000 47714.3022 -222798.8270 173.5715 -270513.1292 -223071.3656 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664
LDB: ============= START OF LOAD BALANCING ============== 13.2291
LDB: ============== END OF LOAD BALANCING =============== 13.2292
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 13.2296
TIMING: 20 CPU: 10.4722, 0.475186/step Wall: 10.4722, 0.475186/step, 0.0633582 hours remaining, 3217.519531 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: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1515 31862.6111 0.0000 0.0000 47960.4282 -222914.8281 174.4669 -270875.2563 -223082.7606 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459
ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5696 32291.6370 0.0000 0.0000 42039.3837 -222280.4758 152.9277 -264319.8595 -223063.1336 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204
ENERGY: 22 27739.0451 24128.7772 5344.8281 128.0343 -349763.5535 32625.8383 0.0000 0.0000 37948.0934 -221848.9371 138.0447 -259797.0306 -223062.3007 138.0447 -901.2300 -130.9897 921491.4634 -901.2300 -130.9897
ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6446 32798.0362 0.0000 0.0000 41280.9383 -222228.9632 150.1687 -263509.9015 -223063.4052 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474
ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3088 32880.6042 0.0000 0.0000 47144.4571 -222873.9443 171.4986 -270018.4014 -223056.8662 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533
ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2603 32989.6205 0.0000 0.0000 47486.3029 -222816.2123 172.7421 -270302.5151 -223053.2179 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279
ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8436 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5348 156.5296 769.4263 319.1966 921491.4634 769.4263 319.1966
ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8184 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1656 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595
ENERGY: 28 21041.4522 17329.1339 5601.2360 173.7564 -347813.2806 33197.2135 0.0000 0.0000 47975.5933 -222494.8954 174.5220 -270470.4887 -223001.5673 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476
ENERGY: 29 15396.3270 18061.9472 5634.3634 178.8635 -348340.9353 33114.0513 0.0000 0.0000 52817.3032 -223138.0798 192.1348 -275955.3830 -223013.8479 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540
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 -348790.2988 33060.9284 0.0000 0.0000 48617.0318 -222863.4083 176.8554 -271480.4401 -223014.4702 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193
ENERGY: 31 27694.5952 21259.1819 5664.2790 184.9293 -348929.5885 33008.3021 0.0000 0.0000 39136.7132 -221981.5878 142.3686 -261118.3010 -223012.7195 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912
ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1900 32843.5147 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6159 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667
ENERGY: 33 21814.4413 21866.1207 5662.7076 186.8472 -347503.8046 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9806 -222875.1213 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050
ENERGY: 34 13147.3107 20822.2764 5661.3994 187.1344 -346393.9751 32190.4000 0.0000 0.0000 51261.5111 -223123.9430 186.4753 -274385.4542 -222873.5745 186.4753 2726.2718 368.4769 921491.4634 2726.2718 368.4769
ENERGY: 35 14939.6596 19533.2380 5664.6046 187.4826 -345707.8424 31926.7433 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5853 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950
ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5535 31727.7259 0.0000 0.0000 43465.0627 -222071.4676 158.1140 -265536.5303 -222792.6596 158.1140 1784.3269 140.1452 921491.4634 1784.3269 140.1452
ENERGY: 37 27662.2271 18555.9996 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5440 149.2771 -262817.3717 -222776.0505 149.2771 189.9687 -80.8844 921491.4634 189.9687 -80.8844
ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8748 31169.4569 0.0000 0.0000 46867.8923 -222466.7558 170.4925 -269334.6481 -222782.6197 170.4925 -1003.8462 -364.7807 921491.4634 -1003.8462 -364.7807
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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: 60 CPU: 29.4631, 0.474503/step Wall: 29.4631, 0.474503/step, 0.0579948 hours remaining, 3218.816406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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: 80 CPU: 38.9422, 0.473953/step Wall: 38.9422, 0.473953/step, 0.0552945 hours remaining, 3218.968750 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
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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 ============== 51.1793
LDB: Largest compute 200 load 0.429946 is 1.2% of average load 36.816276
LDB: Average compute 0.051592 is 0.1% of average load 36.816276
LDB: Partitioning computes with target load 3.681628
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055835
LDB: ============== END OF LOAD BALANCING =============== 51.1814
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 51.1823
Info: Initial time: 4 CPUs 0.474409 s/step 5.49085 days/ns 3219.34 MB memory
TIMING: 100 CPU: 48.4131, 0.473548/step Wall: 48.4131, 0.473548/step, 0.0526165 hours remaining, 3219.339844 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============== END OF LOAD BALANCING =============== 60.6329
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 60.6334
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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: 86.1547, 0.470921/step Wall: 86.1547, 0.470921/step, 0.0418596 hours remaining, 3220.113281 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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 ============== 98.347
LDB: Largest compute 200 load 0.425939 is 1.2% of average load 36.634221
LDB: Average compute 0.051333 is 0.1% of average load 36.634221
LDB: TIME 98.349 LOAD: AVG 36.6342 MAX 37.7136 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.43 MB
LDB: TIME 98.3511 LOAD: AVG 36.6342 MAX 37.5239 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.43 MB
LDB: ============== END OF LOAD BALANCING =============== 98.353
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.3561
Info: Initial time: 4 CPUs 0.471538 s/step 5.45762 days/ns 3221.46 MB memory
TIMING: 200 CPU: 95.5768, 0.471105/step Wall: 95.5768, 0.471105/step, 0.0392587 hours remaining, 3221.464844 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 203 20743.8944 19130.0392 5729.2400 192.0764 -333501.9374 21215.8254 0.0000 0.0000 44059.6986 -222431.1635 160.2771 -266490.8621 -222093.6428 160.2771 -1046.8258 -2512.4435 921491.4634 -1046.8258 -2512.4435
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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: 220 CPU: 104.99, 0.470674/step Wall: 104.99, 0.470674/step, 0.036608 hours remaining, 3221.464844 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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: 238 19419.4413 19404.0883 5740.6977 175.0128 -333964.3151 21778.9042 0.0000 0.0000 44901.2438 -222544.9271 163.3384 -267446.1708 -222065.9778 163.3384 -987.6014 -2425.5310 921491.4634 -987.6014 -2425.5310
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TIMING: 240 CPU: 114.393, 0.470159/step Wall: 114.393, 0.470159/step, 0.0339559 hours remaining, 3221.464844 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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: 280 CPU: 133.166, 0.468991/step Wall: 133.166, 0.468991/step, 0.0286606 hours remaining, 3221.769531 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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 ============== 145.342
LDB: Largest compute 200 load 0.521497 is 1.1% of average load 45.776142
LDB: Average compute 0.064143 is 0.1% of average load 45.776142
LDB: TIME 145.344 LOAD: AVG 45.7761 MAX 46.9779 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.97 MB
LDB: TIME 145.344 LOAD: AVG 45.7761 MAX 46.9779 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB
LDB: TIME 145.36 LOAD: AVG 45.7761 MAX 46.2989 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB
LDB: ============== END OF LOAD BALANCING =============== 145.361
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.362
Info: Initial time: 4 CPUs 0.469577 s/step 5.43492 days/ns 3221.97 MB memory
TIMING: 300 CPU: 142.555, 0.469468/step Wall: 142.555, 0.469468/step, 0.0260815 hours remaining, 3221.968750 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
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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: 310 21508.7273 19421.0236 5732.7586 183.9063 -336693.8604 22505.8454 0.0000 0.0000 44871.0069 -222470.5922 163.2284 -267341.5991 -222052.4937 163.2284 -4424.6315 -2515.2223 921491.4634 -4424.6315 -2515.2223
ENERGY: 311 21459.6722 19421.2606 5732.5580 183.4896 -336798.7860 22515.0558 0.0000 0.0000 44986.9609 -222499.7891 163.6502 -267486.7499 -222053.3066 163.6502 -4795.7695 -2523.0993 921491.4634 -4795.7695 -2523.0993
ENERGY: 312 21894.2738 19475.0867 5727.0397 182.9545 -336390.8674 22507.7147 0.0000 0.0000 44171.5549 -222432.2430 160.6840 -266603.7979 -222064.5092 160.6840 -4390.5735 -2479.7747 921491.4634 -4390.5735 -2479.7747
ENERGY: 313 21935.6983 19529.7471 5717.1322 182.3602 -335633.4772 22483.0128 0.0000 0.0000 43439.9889 -222345.5377 158.0227 -265785.5265 -222050.9853 158.0227 -3324.4414 -2406.1160 921491.4634 -3324.4414 -2406.1160
ENERGY: 314 20774.0371 19507.1857 5704.6248 181.6523 -334801.1003 22445.5162 0.0000 0.0000 43813.5137 -222374.5705 159.3815 -266188.0841 -222048.2691 159.3815 -1862.2382 -2326.9767 921491.4634 -1862.2382 -2326.9767
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ENERGY: 316 18669.4292 19303.6209 5682.5271 180.0732 -334172.3643 22398.3987 0.0000 0.0000 45428.4347 -222509.8805 165.2562 -267938.3152 -222062.0709 165.2562 64.5861 -2251.8060 921491.4634 64.5861 -2251.8060
ENERGY: 317 19739.5967 19309.4454 5677.5265 179.4130 -334705.9337 22416.0667 0.0000 0.0000 44959.2153 -222424.6701 163.5493 -267383.8854 -222046.6268 163.5493 -296.1490 -2282.4175 921491.4634 -296.1490 -2282.4175
ENERGY: 318 21109.3876 19471.3045 5677.4840 178.9393 -335675.6976 22454.1807 0.0000 0.0000 44425.4199 -222358.9816 161.6075 -266784.4016 -222048.7804 161.6075 -1378.4201 -2356.1402 921491.4634 -1378.4201 -2356.1402
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TIMING: 320 CPU: 151.785, 0.461463/step Wall: 151.785, 0.461463/step, 0.0230731 hours remaining, 3221.968750 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: 320 21393.3836 20196.2691 5687.3971 178.9168 -337738.1159 22532.5473 0.0000 0.0000 45250.4877 -222499.1144 164.6088 -267749.6021 -222076.2070 164.6088 -3895.6023 -2553.5002 921491.4634 -3895.6023 -2553.5002
ENERGY: 321 21615.1673 20628.0218 5693.0806 179.5146 -338181.7102 22557.3344 0.0000 0.0000 45018.7805 -222489.8109 163.7660 -267508.5915 -222064.2787 163.7660 -4609.2359 -2621.5363 921491.4634 -4609.2359 -2621.5363
ENERGY: 322 22179.0069 20957.0457 5696.1855 180.4970 -337965.9627 22565.0701 0.0000 0.0000 43989.5239 -222398.6336 160.0218 -266388.1575 -222063.6576 160.0218 -4596.8829 -2640.5013 921491.4634 -4596.8829 -2640.5013
ENERGY: 323 21976.7004 21085.8079 5695.4506 181.8003 -337194.0741 22550.8101 0.0000 0.0000 43361.4903 -222342.0145 157.7372 -265703.5048 -222061.4464 157.7372 -3808.3605 -2616.6944 921491.4634 -3808.3605 -2616.6944
ENERGY: 324 20558.5067 20952.0212 5690.8582 183.3007 -336170.3970 22520.5739 0.0000 0.0000 43857.2501 -222407.8863 159.5406 -266265.1363 -222068.7482 159.5406 -2506.6899 -2573.6931 921491.4634 -2506.6899 -2573.6931
ENERGY: 325 19096.1751 20584.7376 5683.7433 184.8441 -335297.0508 22494.0542 0.0000 0.0000 44763.3955 -222490.1010 162.8369 -267253.4965 -222060.9512 162.8369 -1264.0245 -2529.6546 921491.4634 -1264.0245 -2529.6546
ENERGY: 326 18959.6361 20052.8002 5675.9627 186.2078 -334820.0100 22490.4167 0.0000 0.0000 44971.8223 -222483.1642 163.5951 -267454.9865 -222059.6108 163.5951 -572.2143 -2503.0558 921491.4634 -572.2143 -2503.0558
ENERGY: 327 20020.7821 19506.2792 5669.7116 187.2139 -334851.2526 22513.0143 0.0000 0.0000 44550.7426 -222403.5089 162.0634 -266954.2515 -222059.8760 162.0634 -657.4992 -2506.5014 921491.4634 -657.4992 -2506.5014
ENERGY: 328 20934.1979 19092.0090 5666.7484 187.7399 -335303.4706 22549.7451 0.0000 0.0000 44493.2357 -222379.7947 161.8542 -266873.0304 -222061.7257 161.8542 -1393.2039 -2547.3518 921491.4634 -1393.2039 -2547.3518
ENERGY: 329 21066.6664 18910.0875 5668.0553 187.7546 -335996.4123 22586.9564 0.0000 0.0000 45124.3167 -222452.5754 164.1499 -267576.8921 -222059.3365 164.1499 -2499.2291 -2610.9952 921491.4634 -2499.2291 -2610.9952
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 330 21142.6834 18933.5041 5673.1988 187.2569 -336566.3114 22617.7577 0.0000 0.0000 45495.0148 -222516.8956 165.4984 -268011.9104 -222062.1149 165.4984 -3602.9590 -2673.3213 921491.4634 -3602.9590 -2673.3213
ENERGY: 331 21864.6855 19091.0591 5680.9136 186.3262 -336735.1748 22637.2713 0.0000 0.0000 44806.2164 -222468.7028 162.9927 -267274.9192 -222063.3971 162.9927 -4373.7648 -2707.8811 921491.4634 -4373.7648 -2707.8811
ENERGY: 332 22513.8606 19292.8540 5689.3391 185.0893 -336383.5019 22636.4042 0.0000 0.0000 43697.6287 -222368.3260 158.9600 -266065.9547 -222061.8460 158.9600 -4514.5071 -2704.7031 921491.4634 -4514.5071 -2704.7031
ENERGY: 333 21854.9973 19482.7897 5696.6505 183.7309 -335681.4580 22608.9728 0.0000 0.0000 43501.2421 -222353.0747 158.2456 -265854.3168 -222052.0751 158.2456 -3943.3087 -2666.2162 921491.4634 -3943.3087 -2666.2162
ENERGY: 334 20023.4848 19603.2615 5701.0454 182.3864 -334880.5300 22564.8640 0.0000 0.0000 44357.3055 -222448.1824 161.3597 -266805.4879 -222049.6959 161.3597 -2855.3038 -2607.1878 921491.4634 -2855.3038 -2607.1878
ENERGY: 335 18726.9583 19647.0450 5701.6423 181.1975 -334325.9455 22528.7343 0.0000 0.0000 45026.6267 -222513.7413 163.7945 -267540.3681 -222047.5431 163.7945 -1753.1269 -2542.6965 921491.4634 -1753.1269 -2542.6965
ENERGY: 336 19127.9135 19639.0996 5698.6022 180.2744 -334271.7857 22519.6995 0.0000 0.0000 44649.6651 -222456.5315 162.4232 -267106.1966 -222055.6201 162.4232 -1093.5006 -2488.8703 921491.4634 -1093.5006 -2488.8703
ENERGY: 337 20420.1634 19649.7064 5693.3319 179.7347 -334824.3560 22536.4220 0.0000 0.0000 43995.6000 -222349.3976 160.0439 -266344.9976 -222040.1024 160.0439 -1064.7185 -2460.5860 921491.4634 -1064.7185 -2460.5860
ENERGY: 338 21007.5746 19722.4644 5687.5590 179.5437 -335808.8623 22564.1941 0.0000 0.0000 44285.9176 -222361.6088 161.1000 -266647.5264 -222041.5958 161.1000 -1500.9500 -2462.8577 921491.4634 -1500.9500 -2462.8577
ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5163 22593.0214 0.0000 0.0000 45359.3483 -222474.1119 165.0048 -267833.4602 -222043.8629 165.0048 -2199.9377 -2485.1216 921491.4634 -2199.9377 -2485.1216
TIMING: 340 CPU: 161.002, 0.460869/step Wall: 161.002, 0.460869/step, 0.020483 hours remaining, 3221.968750 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: 340 20898.6068 20139.5373 5681.9995 179.9655 -337821.3683 22621.7133 0.0000 0.0000 45758.5733 -222540.9725 166.4571 -268299.5458 -222070.3953 166.4571 -2966.9711 -2503.9487 921491.4634 -2966.9711 -2503.9487
ENERGY: 341 22051.8628 20407.8963 5684.3134 180.4786 -338209.1666 22646.3195 0.0000 0.0000 44797.5822 -222440.7137 162.9613 -267238.2960 -222054.5348 162.9613 -3585.3816 -2498.5444 921491.4634 -3585.3816 -2498.5444
ENERGY: 342 22895.9214 20582.1011 5689.2420 181.0293 -337942.4473 22653.2567 0.0000 0.0000 43612.4992 -222328.3975 158.6503 -265940.8968 -222054.3602 158.6503 -3711.7548 -2460.9857 921491.4634 -3711.7548 -2460.9857
ENERGY: 343 21993.5594 20596.8906 5695.1198 181.5548 -337132.3416 22633.1269 0.0000 0.0000 43686.5578 -222345.5323 158.9197 -266032.0901 -222053.2448 158.9197 -3217.8264 -2399.3478 921491.4634 -3217.8264 -2399.3478
ENERGY: 344 19898.5078 20447.2066 5699.9573 182.0106 -336095.2674 22596.5924 0.0000 0.0000 44790.9367 -222480.0560 162.9371 -267270.9927 -222071.3579 162.9371 -2338.1162 -2329.7495 921491.4634 -2338.1162 -2329.7495
ENERGY: 345 18694.7358 20199.0881 5702.3270 182.4513 -335224.1272 22568.7532 0.0000 0.0000 45351.4662 -222525.3056 164.9762 -267876.7718 -222058.0556 164.9762 -1576.2392 -2261.7962 921491.4634 -1576.2392 -2261.7962
ENERGY: 346 19350.9890 19892.9541 5701.0894 182.7368 -334783.0719 22565.1332 0.0000 0.0000 44652.5020 -222437.6674 162.4335 -267090.1693 -222056.8257 162.4335 -1239.3024 -2211.7783 921491.4634 -1239.3024 -2211.7783
ENERGY: 347 20669.8295 19583.9409 5696.3949 182.8447 -334881.4383 22581.1977 0.0000 0.0000 43831.1328 -222336.0976 159.4456 -266167.2305 -222056.9475 159.4456 -1358.8148 -2194.9214 921491.4634 -1358.8148 -2194.9214
ENERGY: 348 21062.2471 19315.9902 5689.3479 182.7918 -335425.6665 22604.2196 0.0000 0.0000 44195.9877 -222375.0821 160.7729 -266571.0699 -222064.0949 160.7729 -1766.2768 -2218.9159 921491.4634 -1766.2768 -2218.9159
ENERGY: 349 20718.9515 19143.3230 5681.9008 182.6959 -336197.3780 22630.4370 0.0000 0.0000 45349.6296 -222490.4402 164.9695 -267840.0698 -222056.3111 164.9695 -2336.6409 -2270.6251 921491.4634 -2336.6409 -2270.6251
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3452 19066.8675 5675.7227 182.5405 -336836.8353 22661.9750 0.0000 0.0000 45710.0736 -222530.3108 166.2807 -268240.3843 -222058.0878 166.2807 -2896.5511 -2326.8869 921491.4634 -2896.5511 -2326.8869
ENERGY: 351 22235.3181 19085.8715 5672.3994 182.3761 -337072.3445 22693.2953 0.0000 0.0000 44770.4135 -222432.6706 162.8625 -267203.0841 -222058.6357 162.8625 -3254.0187 -2369.0509 921491.4634 -3254.0187 -2369.0509
ENERGY: 352 22912.9249 19180.1282 5672.7329 182.2243 -336794.7852 22708.6916 0.0000 0.0000 43795.3992 -222342.6841 159.3156 -266138.0833 -222059.3897 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290
ENERGY: 353 21825.9774 19344.0937 5676.6445 182.1014 -336147.6545 22699.4229 0.0000 0.0000 44043.1857 -222376.2291 160.2170 -266419.4147 -222047.6762 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664
ENERGY: 354 19814.0379 19544.5092 5682.7361 181.9868 -335375.1819 22676.8662 0.0000 0.0000 44983.0759 -222491.9699 163.6361 -267475.0457 -222046.2242 163.6361 -2040.9898 -2415.4742 921491.4634 -2040.9898 -2415.4742
ENERGY: 355 18879.8416 19773.7509 5689.2466 181.9196 -334823.9953 22664.4417 0.0000 0.0000 45120.2679 -222514.5270 164.1351 -267634.7950 -222044.8382 164.1351 -1600.3169 -2424.6827 921491.4634 -1600.3169 -2424.6827
ENERGY: 356 19622.4371 20015.8110 5694.4280 181.9402 -334758.7690 22674.4075 0.0000 0.0000 44153.0886 -222416.6566 160.6168 -266569.7451 -222053.0962 160.6168 -1622.0264 -2446.8267 921491.4634 -1622.0264 -2446.8267
ENERGY: 357 20687.2712 20255.1056 5697.1708 182.0215 -335288.0645 22700.2945 0.0000 0.0000 43438.0178 -222328.1831 158.0156 -265766.2009 -222042.2330 158.0156 -2061.3608 -2486.6663 921491.4634 -2061.3608 -2486.6663
ENERGY: 358 20785.4067 20424.8430 5696.9833 182.1295 -336225.9478 22730.2415 0.0000 0.0000 44019.5824 -222386.7616 160.1311 -266406.3440 -222043.9945 160.1311 -2636.8582 -2541.3594 921491.4634 -2636.8582 -2541.3594
ENERGY: 359 20493.6441 20484.4985 5694.4425 182.1894 -337270.5928 22762.0664 0.0000 0.0000 45152.8979 -222500.8540 164.2538 -267653.7519 -222046.1002 164.2538 -3161.2179 -2593.4282 921491.4634 -3161.2179 -2593.4282
TIMING: 360 CPU: 170.219, 0.460857/step Wall: 170.219, 0.460857/step, 0.0179222 hours remaining, 3221.968750 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: 360 21112.5813 20418.0334 5690.9152 182.1442 -338077.5506 22797.1674 0.0000 0.0000 45362.4569 -222514.2523 165.0162 -267876.7092 -222065.3876 165.0162 -3505.9504 -2622.8572 921491.4634 -3505.9504 -2622.8572
ENERGY: 361 22462.8275 20259.6925 5688.3192 181.9496 -338397.1523 22827.2218 0.0000 0.0000 44580.8521 -222396.2896 162.1729 -266977.1417 -222052.4540 162.1729 -3542.5442 -2618.5019 921491.4634 -3542.5442 -2618.5019
ENERGY: 362 22808.6001 20031.2789 5688.3204 181.6678 -338079.7608 22835.7523 0.0000 0.0000 44200.9553 -222333.1861 160.7909 -266534.1414 -222051.2756 160.7909 -3087.0695 -2583.1905 921491.4634 -3087.0695 -2583.1905
ENERGY: 363 21303.6018 19794.1186 5692.1162 181.3427 -337235.0085 22818.0649 0.0000 0.0000 45033.6629 -222412.1014 163.8201 -267445.7643 -222049.5299 163.8201 -2242.6817 -2529.7064 921491.4634 -2242.6817 -2529.7064
ENERGY: 364 19323.8974 19612.6012 5699.8913 181.0103 -336175.1992 22790.5190 0.0000 0.0000 46034.3490 -222532.9309 167.4603 -268567.2799 -222068.5914 167.4603 -1420.0424 -2476.3756 921491.4634 -1420.0424 -2476.3756
ENERGY: 365 18830.5840 19548.3418 5710.7559 180.6857 -335316.0963 22775.7828 0.0000 0.0000 45760.0889 -222509.8573 166.4626 -268269.9462 -222057.4399 166.4626 -1100.2606 -2433.4822 921491.4634 -1100.2606 -2433.4822
ENERGY: 366 19854.2639 19578.5647 5722.5903 180.3919 -334923.1924 22780.3500 0.0000 0.0000 44422.2472 -222384.7845 161.5959 -266807.0316 -222057.2773 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863
ENERGY: 367 20741.0598 19662.8834 5732.9484 180.1165 -335098.3154 22794.3492 0.0000 0.0000 43662.6186 -222324.3396 158.8326 -265986.9582 -222058.3709 158.8326 -2104.1274 -2437.9268 921491.4634 -2104.1274 -2437.9268
ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0875 22808.6650 0.0000 0.0000 44272.8409 -222417.2793 161.0524 -266690.1201 -222068.2912 161.0524 -2928.4888 -2487.3071 921491.4634 -2928.4888 -2487.3071
ENERGY: 369 20346.9679 19812.6207 5741.6370 179.5048 -336580.3310 22825.3356 0.0000 0.0000 45155.6311 -222518.6340 164.2638 -267674.2651 -222061.1001 164.2638 -3666.9892 -2542.4575 921491.4634 -3666.9892 -2542.4575
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3706 19815.7284 5738.6028 179.1429 -337296.0557 22846.3047 0.0000 0.0000 44920.4947 -222493.4116 163.4084 -267413.9063 -222062.2625 163.4084 -4081.4437 -2576.8190 921491.4634 -4081.4437 -2576.8190
ENERGY: 371 22799.2772 19758.4809 5731.5881 178.8004 -337606.4373 22861.3508 0.0000 0.0000 43904.8966 -222372.0433 159.7139 -266276.9399 -222061.9338 159.7139 -3956.1480 -2578.2818 921491.4634 -3956.1480 -2578.2818
ENERGY: 372 22964.3596 19665.2851 5722.4284 178.5955 -337391.7872 22854.0834 0.0000 0.0000 43672.6562 -222334.3791 158.8691 -266007.0352 -222060.3194 158.8691 -3189.3380 -2552.6173 921491.4634 -3189.3380 -2552.6173
ENERGY: 373 21253.1595 19603.3418 5713.4759 178.7080 -336784.3116 22822.4878 0.0000 0.0000 44782.9958 -222430.1427 162.9082 -267213.1385 -222050.3113 162.9082 -2037.0648 -2511.6657 921491.4634 -2037.0648 -2511.6657
ENERGY: 374 19285.9364 19613.0722 5706.5680 179.1985 -336019.1237 22785.5045 0.0000 0.0000 45912.3287 -222536.5154 167.0164 -268448.8441 -222048.2689 167.0164 -983.4306 -2469.0311 921491.4634 -983.4306 -2469.0311
ENERGY: 375 18893.7028 19735.2396 5703.0316 180.0533 -335443.7690 22766.6830 0.0000 0.0000 45660.9728 -222504.0859 166.1021 -268165.0587 -222047.0942 166.1021 -539.4861 -2439.8662 921491.4634 -539.4861 -2439.8662
ENERGY: 376 19884.0274 19962.1765 5703.2011 181.1433 -335321.8636 22772.8697 0.0000 0.0000 44434.3282 -222384.1173 161.6399 -266818.4456 -222050.5527 161.6399 -874.6223 -2439.6903 921491.4634 -874.6223 -2439.6903
ENERGY: 377 20646.4610 20251.1594 5706.5522 182.3248 -335763.5806 22794.3770 0.0000 0.0000 43848.2762 -222334.4300 159.5080 -266182.7062 -222041.4011 159.5080 -1819.5859 -2472.4986 921491.4634 -1819.5859 -2472.4986
ENERGY: 378 20473.8100 20495.6595 5711.4639 183.2952 -336584.2282 22821.5833 0.0000 0.0000 44474.7544 -222423.6619 161.7869 -266898.4163 -222044.3965 161.7869 -2972.9874 -2523.3499 921491.4634 -2972.9874 -2523.3499
ENERGY: 379 20419.4577 20623.8791 5716.2160 183.8420 -337495.6098 22854.5149 0.0000 0.0000 45185.6421 -222512.0580 164.3729 -267697.7001 -222047.0127 164.3729 -3997.4173 -2563.3073 921491.4634 -3997.4173 -2563.3073
TIMING: 380 CPU: 179.425, 0.460296/step Wall: 179.425, 0.460296/step, 0.0153432 hours remaining, 3221.968750 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: 380 21458.1132 20605.4119 5719.3306 183.8284 -338176.3456 22892.6526 0.0000 0.0000 44833.7908 -222483.2181 163.0930 -267317.0089 -222063.6480 163.0930 -4580.2703 -2564.2102 921491.4634 -4580.2703 -2564.2102
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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 ============== 191.446
LDB: Largest compute 230 load 0.527102 is 1.2% of average load 45.658679
LDB: Average compute 0.063966 is 0.1% of average load 45.658679
LDB: TIME 191.447 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.97 MB
LDB: TIME 191.448 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB
LDB: TIME 191.448 LOAD: AVG 45.6587 MAX 46.0833 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3221.97 MB
LDB: ============== END OF LOAD BALANCING =============== 191.449
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.45
Info: Benchmark time: 4 CPUs 0.460775 s/step 5.33304 days/ns 3221.97 MB memory
TIMING: 400 CPU: 188.637, 0.460596/step Wall: 188.637, 0.460596/step, 0.0127943 hours remaining, 3221.968750 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
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ENERGY: 402 22444.0477 19835.9107 5715.8942 173.8391 -338107.6284 23109.6382 0.0000 0.0000 44436.8095 -222391.4888 161.6489 -266828.2983 -222049.2224 161.6489 -4939.3791 -2681.7022 921491.4634 -4939.3791 -2681.7022
ENERGY: 403 20784.9692 19778.4827 5715.7218 174.2695 -337239.9780 23077.8407 0.0000 0.0000 45225.5959 -222483.0982 164.5183 -267708.6941 -222046.6852 164.5183 -3613.5975 -2605.7426 921491.4634 -3613.5975 -2605.7426
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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: 416 19942.3169 20661.9896 5710.0857 195.6953 -336157.5865 23063.1719 0.0000 0.0000 44200.2850 -222384.0420 160.7885 -266584.3270 -222052.9643 160.7885 -282.7613 -2224.6896 921491.4634 -282.7613 -2224.6896
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ENERGY: 418 20154.6649 20457.0910 5705.5848 188.6536 -336970.7872 23098.6729 0.0000 0.0000 44915.1422 -222450.9778 163.3889 -267366.1200 -222046.7092 163.3889 -671.8547 -2269.9921 921491.4634 -671.8547 -2269.9921
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TIMING: 420 CPU: 197.827, 0.459495/step Wall: 197.827, 0.459495/step, 0.010211 hours remaining, 3221.968750 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
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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 20278.6094 5724.6884 179.3848 -336899.4567 23173.5515 0.0000 0.0000 45148.1321 -222459.9372 164.2365 -267608.0694 -222051.5667 164.2365 -1493.0943 -2145.0881 921491.4634 -1493.0943 -2145.0881
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TIMING: 440 CPU: 207.004, 0.458838/step Wall: 207.004, 0.458839/step, 0.00764731 hours remaining, 3221.968750 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
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ENERGY: 447 19914.2848 19416.0210 5722.2107 191.8641 -335769.4397 23282.7452 0.0000 0.0000 44816.5087 -222425.8051 163.0301 -267242.3138 -222046.8344 163.0301 -1993.3116 -2253.0605 921491.4634 -1993.3116 -2253.0605
ENERGY: 448 20187.5922 19583.6801 5722.5765 188.5554 -336503.1800 23303.8899 0.0000 0.0000 45065.6672 -222451.2188 163.9365 -267516.8860 -222059.3483 163.9365 -2372.1884 -2303.7902 921491.4634 -2372.1884 -2303.7902
ENERGY: 449 20877.4061 19832.6987 5723.5713 184.8596 -337500.9071 23334.5917 0.0000 0.0000 45101.1676 -222446.6121 164.0657 -267547.7797 -222047.7101 164.0657 -2827.1086 -2356.1411 921491.4634 -2827.1086 -2356.1411
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 20108.1301 5724.4776 181.0897 -338419.3248 23364.6237 0.0000 0.0000 44854.3095 -222432.2088 163.1677 -267286.5183 -222048.7863 163.1677 -3116.6761 -2394.3900 921491.4634 -3116.6761 -2394.3900
ENERGY: 451 22355.5900 20357.7256 5724.7144 177.6517 -338952.0906 23381.8001 0.0000 0.0000 44542.6986 -222411.9103 162.0341 -266954.6089 -222048.8248 162.0341 -3074.2536 -2405.7802 921491.4634 -3074.2536 -2405.7802
ENERGY: 452 22246.2012 20536.0134 5723.8953 174.8859 -338927.1530 23378.0938 0.0000 0.0000 44452.9195 -222415.1438 161.7075 -266868.0633 -222059.6369 161.7075 -2659.9606 -2384.7570 921491.4634 -2659.9606 -2384.7570
ENERGY: 453 21399.8725 20641.1311 5722.2878 173.1350 -338392.7926 23354.5902 0.0000 0.0000 44683.7031 -222418.0729 162.5470 -267101.7760 -222043.5370 162.5470 -2048.3339 -2342.4670 921491.4634 -2048.3339 -2342.4670
ENERGY: 454 20248.3381 20654.1373 5720.2217 172.3637 -337567.1406 23320.6896 0.0000 0.0000 45008.1461 -222443.2440 163.7273 -267451.3901 -222041.8390 163.7273 -1453.4580 -2293.1452 921491.4634 -1453.4580 -2293.1452
ENERGY: 455 19486.7907 20584.7119 5718.4844 172.5169 -336790.6443 23290.4018 0.0000 0.0000 45086.5784 -222451.1602 164.0126 -267537.7385 -222040.8568 164.0126 -1151.8826 -2255.8573 921491.4634 -1151.8826 -2255.8573
ENERGY: 456 19493.3721 20440.6799 5717.7556 173.4248 -336350.1067 23274.9626 0.0000 0.0000 44811.4721 -222438.4395 163.0118 -267249.9116 -222055.3485 163.0118 -1305.5007 -2245.5825 921491.4634 -1305.5007 -2245.5825
ENERGY: 457 20047.4929 20251.9433 5718.5580 174.9241 -336395.8156 23277.8270 0.0000 0.0000 44521.8701 -222403.2002 161.9583 -266925.0703 -222049.4132 161.9583 -1906.4168 -2263.5014 921491.4634 -1906.4168 -2263.5014
ENERGY: 458 20585.8436 20019.2720 5720.7061 176.6081 -336835.0949 23294.7168 0.0000 0.0000 44632.7884 -222405.1598 162.3618 -267037.9483 -222051.2822 162.3618 -2684.6991 -2301.0428 921491.4634 -2684.6991 -2301.0428
ENERGY: 459 20903.4947 19784.9687 5724.0021 178.1985 -337468.1633 23318.6978 0.0000 0.0000 45113.9363 -222444.8652 164.1121 -267558.8015 -222053.1411 164.1121 -3350.5834 -2341.5798 921491.4634 -3350.5834 -2341.5798
TIMING: 460 CPU: 216.184, 0.459026/step Wall: 216.184, 0.459026/step, 0.00510029 hours remaining, 3221.968750 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: 460 21262.6139 19597.9060 5728.0972 179.4910 -338014.3756 23341.7997 0.0000 0.0000 45423.8563 -222480.6116 165.2395 -267904.4679 -222064.6835 165.2395 -3669.8203 -2365.2413 921491.4634 -3669.8203 -2365.2413
ENERGY: 461 21862.8761 19507.1072 5732.5753 180.4333 -338251.6205 23355.3931 0.0000 0.0000 45154.6137 -222458.6219 164.2601 -267613.2356 -222058.0507 164.2601 -3556.1666 -2361.1800 921491.4634 -3556.1666 -2361.1800
ENERGY: 462 22264.2253 19487.8106 5736.4823 180.9531 -337988.7159 23351.1081 0.0000 0.0000 44559.9291 -222408.2074 162.0968 -266968.1365 -222056.7214 162.0968 -2954.8199 -2323.4251 921491.4634 -2954.8199 -2323.4251
ENERGY: 463 21821.1790 19513.9014 5738.9361 181.1160 -337284.1019 23326.9473 0.0000 0.0000 44313.4570 -222388.5652 161.2002 -266702.0222 -222054.6242 161.2002 -2012.4424 -2264.0779 921491.4634 -2012.4424 -2264.0779
ENERGY: 464 20535.2459 19559.9271 5739.2518 181.0096 -336389.3832 23291.1937 0.0000 0.0000 44654.0266 -222428.7284 162.4391 -267082.7550 -222058.5729 162.4391 -1050.9228 -2205.5270 921491.4634 -1050.9228 -2205.5270
ENERGY: 465 19322.7826 19631.8854 5737.2899 180.7155 -335701.1529 23259.7387 0.0000 0.0000 45094.5688 -222474.1719 164.0416 -267568.7408 -222052.9388 164.0416 -512.3348 -2174.4010 921491.4634 -512.3348 -2174.4010
ENERGY: 466 19088.4509 19708.3582 5733.2107 180.2808 -335443.7724 23245.0600 0.0000 0.0000 45020.7911 -222467.6206 163.7733 -267488.4117 -222052.9785 163.7733 -630.3317 -2182.6712 921491.4634 -630.3317 -2182.6712
ENERGY: 467 19841.8070 19783.1744 5727.6704 179.7757 -335721.0952 23249.4526 0.0000 0.0000 44523.6669 -222415.5482 161.9649 -266939.2151 -222054.3495 161.9649 -1393.6033 -2232.5926 921491.4634 -1393.6033 -2232.5926
ENERGY: 468 20761.8484 19845.4944 5721.5090 179.2779 -336451.5670 23265.8122 0.0000 0.0000 44291.6589 -222385.9663 161.1209 -266677.6252 -222056.3591 161.1209 -2508.6717 -2314.1342 921491.4634 -2508.6717 -2314.1342
ENERGY: 469 21236.3018 19910.2024 5715.6824 178.8504 -337458.3208 23284.3958 0.0000 0.0000 44720.3207 -222412.5672 162.6802 -267132.8879 -222046.0750 162.6802 -3596.7409 -2405.7974 921491.4634 -3596.7409 -2405.7974
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1732 19972.8937 5710.9492 178.5947 -338383.2514 23297.0670 0.0000 0.0000 45346.4580 -222466.1156 164.9580 -267812.5736 -222047.6089 164.9580 -4259.6997 -2477.6833 921491.4634 -4259.6997 -2477.6833
ENERGY: 471 21732.8677 20054.6838 5707.9627 178.5890 -338913.2458 23297.5082 0.0000 0.0000 45471.3373 -222470.2971 165.4122 -267941.6344 -222047.5359 165.4122 -4290.5685 -2504.3177 921491.4634 -4290.5685 -2504.3177
ENERGY: 472 22081.2360 20161.5554 5707.0091 178.9047 -338870.6770 23279.4488 0.0000 0.0000 45028.5302 -222433.9927 163.8014 -267462.5228 -222059.5055 163.8014 -3659.7361 -2479.9186 921491.4634 -3659.7361 -2479.9186
ENERGY: 473 21866.1363 20289.3429 5707.9843 179.6165 -338307.7193 23240.7361 0.0000 0.0000 44634.5176 -222389.3856 162.3681 -267023.9032 -222043.8537 162.3681 -2556.3617 -2408.1659 921491.4634 -2556.3617 -2408.1659
ENERGY: 474 20842.9705 20372.0988 5710.2161 180.7466 -337438.4553 23189.2346 0.0000 0.0000 44733.2308 -222409.9579 162.7272 -267143.1887 -222041.2617 162.7272 -1295.5526 -2316.2730 921491.4634 -1295.5526 -2316.2730
ENERGY: 475 19674.2081 20371.7675 5712.9876 182.2512 -336604.2313 23142.3815 0.0000 0.0000 45070.2141 -222450.4213 163.9531 -267520.6354 -222039.4527 163.9531 -344.6451 -2232.2127 921491.4634 -344.6451 -2232.2127
ENERGY: 476 19235.7861 20282.0274 5715.7683 184.0125 -336100.0902 23115.8464 0.0000 0.0000 45106.0636 -222460.5859 164.0835 -267566.6495 -222053.6135 164.0835 -92.4051 -2183.0654 921491.4634 -92.4051 -2183.0654
ENERGY: 477 19704.7250 20145.9811 5718.4976 185.9230 -336101.8787 23114.2936 0.0000 0.0000 44812.3210 -222420.1372 163.0149 -267232.4583 -222044.8409 163.0149 -667.4948 -2171.8230 921491.4634 -667.4948 -2171.8230
ENERGY: 478 20493.4778 19974.7634 5721.0254 187.7262 -336537.4031 23131.2457 0.0000 0.0000 44627.0334 -222402.1312 162.3409 -267029.1646 -222047.4104 162.3409 -1807.1606 -2198.7957 921491.4634 -1807.1606 -2198.7957
ENERGY: 479 21125.3059 19793.3951 5723.3295 189.2099 -337215.5830 23156.6768 0.0000 0.0000 44802.1578 -222425.5080 162.9779 -267227.6659 -222050.5458 162.9779 -3089.8517 -2246.7919 921491.4634 -3089.8517 -2246.7919
TIMING: 480 CPU: 225.36, 0.458797/step Wall: 225.36, 0.458797/step, 0.00254887 hours remaining, 3221.968750 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: 480 21624.0326 19623.1959 5725.3111 190.1900 -337854.6776 23181.5114 0.0000 0.0000 45051.6815 -222458.7551 163.8856 -267510.4366 -222064.6210 163.8856 -4077.7328 -2291.4894 921491.4634 -4077.7328 -2291.4894
ENERGY: 481 22092.4852 19510.0427 5727.0953 190.6351 -338199.2469 23196.7954 0.0000 0.0000 45041.3369 -222440.8564 163.8480 -267482.1932 -222052.5266 163.8480 -4466.2396 -2305.6735 921491.4634 -4466.2396 -2305.6735
ENERGY: 482 22186.3466 19466.6789 5728.4964 190.3598 -338044.5406 23192.7469 0.0000 0.0000 44865.8519 -222414.0601 163.2096 -267279.9120 -222051.4113 163.2096 -4059.3100 -2278.0617 921491.4634 -4059.3100 -2278.0617
ENERGY: 483 21553.1414 19511.5741 5729.5660 189.3227 -337426.2174 23165.8735 0.0000 0.0000 44861.8967 -222414.8430 163.1953 -267276.7397 -222048.7673 163.1953 -2964.1724 -2216.4118 921491.4634 -2964.1724 -2216.4118
ENERGY: 484 20460.8927 19631.1936 5730.2465 187.5455 -336590.8875 23126.1346 0.0000 0.0000 45003.6029 -222451.2718 163.7107 -267454.8747 -222059.8743 163.7107 -1565.2428 -2143.1853 921491.4634 -1565.2428 -2143.1853
ENERGY: 485 19688.7721 19800.2989 5730.5256 185.2458 -335902.5858 23092.8465 0.0000 0.0000 44955.5723 -222449.3246 163.5360 -267404.8969 -222045.9606 163.5360 -422.1573 -2086.8739 921491.4634 -422.1573 -2086.8739
ENERGY: 486 19602.5427 19954.8174 5729.7198 182.4662 -335612.3561 23080.3802 0.0000 0.0000 44645.9116 -222416.5182 162.4096 -267062.4298 -222044.6761 162.4096 87.3177 -2070.0986 921491.4634 87.3177 -2070.0986
ENERGY: 487 19881.0926 20072.0211 5727.4348 179.4360 -335846.4476 23091.0539 0.0000 0.0000 44503.3492 -222392.0600 161.8910 -266895.4092 -222045.2407 161.8910 -192.2350 -2106.8844 921491.4634 -192.2350 -2106.8844
ENERGY: 488 20125.2100 20156.1361 5723.5441 176.4338 -336552.5447 23118.8611 0.0000 0.0000 44827.0555 -222425.3042 163.0685 -267252.3597 -222057.1940 163.0685 -1145.7538 -2194.6683 921491.4634 -1145.7538 -2194.6683
ENERGY: 489 20526.8872 20236.4609 5718.5749 173.8639 -337540.4650 23156.7304 0.0000 0.0000 45266.1002 -222461.8474 164.6656 -267727.9476 -222045.6087 164.6656 -2511.2409 -2316.7070 921491.4634 -2511.2409 -2316.7070
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7489 20292.9023 5712.8912 171.8438 -338458.1354 23196.4872 0.0000 0.0000 45213.5626 -222459.6995 164.4745 -267673.2621 -222048.2209 164.4745 -3823.4042 -2437.4158 921491.4634 -3823.4042 -2437.4158
ENERGY: 491 22430.4638 20312.1363 5707.3795 170.5404 -338984.5786 23226.0931 0.0000 0.0000 44733.0085 -222404.9570 162.7264 -267137.9654 -222049.4639 162.7264 -4629.6938 -2524.6218 921491.4634 -4629.6938 -2524.6218
ENERGY: 492 22612.9545 20289.6815 5702.9945 170.0208 -338937.5803 23232.7200 0.0000 0.0000 44542.1944 -222387.0147 162.0323 -266929.2091 -222060.3857 162.0323 -4606.8526 -2557.4731 921491.4634 -4606.8526 -2557.4731
ENERGY: 493 21558.2186 20260.7379 5700.7779 170.3201 -338358.0619 23214.0531 0.0000 0.0000 45033.8221 -222420.1322 163.8207 -267453.9543 -222046.5897 163.8207 -3796.3821 -2540.0998 921491.4634 -3796.3821 -2540.0998
ENERGY: 494 20068.3365 20225.0266 5700.9806 171.2193 -337454.3821 23183.0790 0.0000 0.0000 45622.2466 -222483.4936 165.9612 -268105.7402 -222044.0864 165.9612 -2500.8994 -2482.1070 921491.4634 -2500.8994 -2482.1070
ENERGY: 495 19383.2461 20186.8305 5703.5926 172.5416 -336566.9871 23159.4620 0.0000 0.0000 45484.1222 -222477.1922 165.4587 -267961.3144 -222041.5560 165.4587 -1249.6839 -2407.3058 921491.4634 -1249.6839 -2407.3058
ENERGY: 496 19722.4832 20130.6475 5708.0350 174.0933 -335998.7143 23154.2630 0.0000 0.0000 44699.5263 -222409.6660 162.6046 -267109.1922 -222049.0670 162.6046 -478.8999 -2343.4753 921491.4634 -478.8999 -2343.4753
ENERGY: 497 20212.6668 20059.9177 5713.4613 175.7242 -335952.5031 23166.3540 0.0000 0.0000 44261.0282 -222363.3510 161.0095 -266624.3792 -222042.7500 161.0095 -421.0234 -2316.7930 921491.4634 -421.0234 -2316.7930
ENERGY: 498 20182.0166 19957.1214 5718.5597 177.2604 -336366.4923 23189.3580 0.0000 0.0000 44728.2529 -222413.9233 162.7091 -267142.1762 -222044.5220 162.7091 -993.4682 -2331.6475 921491.4634 -993.4682 -2331.6475
ENERGY: 499 20158.0681 19847.7306 5722.4090 178.6361 -337058.4816 23219.2399 0.0000 0.0000 45439.2640 -222493.1339 165.2956 -267932.3979 -222047.2062 165.2956 -2020.8690 -2376.3393 921491.4634 -2020.8690 -2376.3393
Info: Benchmark time: 4 CPUs 0.458245 s/step 5.30376 days/ns 3221.97 MB memory
TIMING: 500 CPU: 234.462, 0.455076/step Wall: 234.462, 0.455076/step, 0 hours remaining, 3221.968750 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: 500 20974.8938 19756.6581 5724.4523 179.8271 -337741.4181 23251.1004 0.0000 0.0000 45359.0777 -222495.4087 165.0039 -267854.4864 -222061.0906 165.0039 -3197.5168 -2425.4141 921491.4634 -3197.5168 -2425.4141
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500
WRITING COORDINATES TO OUTPUT FILE AT STEP 500
The last position output (seq=-2) takes 0.002 seconds, 3227.062 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3227.062 MB of memory in use
====================================================
WallClock: 238.159485 CPUTime: 238.159485 Memory: 3227.062500 MB
[Partition 0][Node 0] End of program
Application 287085 resources: utime ~940s, stime ~14s, Rss ~126920, inblocks ~66494, outblocks ~71266
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson3692762588244997201.sh
+ scp [email protected]:/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/cputime /var/lib/jenkins/workspace/NAMD-Run
NCSA JYC System
Access status: User Access UnRestricted.
Access by OTP or Two Factor Certificate Authority only.
Use myproxy-logon -s tfca.ncsa.illinois.edu -p 7512 for gsissh access.
gsissh or ssh -o PreferredAuthentications=keyboard-interactive for otp access.
+ scp [email protected]:/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/memory /var/lib/jenkins/workspace/NAMD-Run
NCSA JYC System
Access status: User Access UnRestricted.
Access by OTP or Two Factor Certificate Authority only.
Use myproxy-logon -s tfca.ncsa.illinois.edu -p 7512 for gsissh access.
gsissh or ssh -o PreferredAuthentications=keyboard-interactive for otp access.
+ scp [email protected]:/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/wallclock /var/lib/jenkins/workspace/NAMD-Run
NCSA JYC System
Access status: User Access UnRestricted.
Access by OTP or Two Factor Certificate Authority only.
Use myproxy-logon -s tfca.ncsa.illinois.edu -p 7512 for gsissh access.
gsissh or ssh -o PreferredAuthentications=keyboard-interactive for otp access.
Recording plot data
Saving plot series data from: /var/lib/jenkins/workspace/NAMD-Run/wallclock
Saving plot series data from: /var/lib/jenkins/workspace/NAMD-Run/cputime
Saving plot series data from: /var/lib/jenkins/workspace/NAMD-Run/memory
Finished: SUCCESS
![[Jenkins]](/static/755cd4af/images/svgs/logo.svg){kind=logo}
