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
158105.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 06:39:41 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 0.00658876 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/2016-04-04T07:57:02.048045/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: 1.51543
Info: TIME FOR READING PDB FILE: 0.346494
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 2.81844 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.000177604 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.195754 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 0.000979343 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.00011048 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.000376606 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.000104517 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 0.0447606 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 0.424151 s, 3167.95 MB of memory in use
Info: Startup phase 8 took 0.0074913 s, 3175.95 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.00046868 s, 3175.95 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.00558525 s, 3175.95 MB of memory in use
Info: Startup phase 11 took 0.000188889 s, 3175.95 MB of memory in use
Info: Startup phase 12 took 0.000236429 s, 3175.95 MB of memory in use
Info: Finished startup at 3.49882 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 -355303.8942 24849.5776 0.0000 0.0000 58070.8721 -222575.0717 211.2459 -280645.9438 -223447.0524 211.2459 -3364.1641 -3048.1295 921491.4634 -3364.1641 -3048.1295
ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2980 25088.6262 0.0000 0.0000 59867.7844 -223079.1309 217.7825 -282946.9152 -223360.7371 217.7825 -2383.2339 -2851.6449 921491.4634 -2383.2339 -2851.6449
ENERGY: 6 18385.4957 25630.3461 5063.5878 191.5051 -349783.2223 25459.6294 0.0000 0.0000 52507.9933 -222544.6648 191.0096 -275052.6582 -223356.7152 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946
ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0130 25887.6534 0.0000 0.0000 42953.1286 -221679.2683 156.2517 -264632.3969 -223352.8554 156.2517 -2593.7691 -2341.6011 921491.4634 -2593.7691 -2341.6011
ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3011 26266.0174 0.0000 0.0000 42465.0707 -221790.4529 154.4763 -264255.5237 -223296.4331 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011
ENERGY: 9 20060.8537 18806.4011 5223.1938 258.7496 -344109.9403 26591.7245 0.0000 0.0000 50541.8171 -222627.2005 183.8572 -273169.0176 -223230.8087 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 -342745.2672 26963.6414 0.0000 0.0000 55373.6415 -223162.5381 201.4341 -278536.1796 -223232.0104 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309
ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0266 27435.0793 0.0000 0.0000 49899.6949 -222651.4170 181.5214 -272551.1119 -223231.3829 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296
ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2133 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4815 -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 -260205.9772 -223110.9488 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511
ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4722 28840.3575 0.0000 0.0000 43120.5707 -222527.8873 156.8608 -265648.4580 -223112.7585 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064
ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9011 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4425 -223114.1848 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 24285.5816 20685.3759 5300.2791 158.0483 -342718.3076 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0863 -223067.7882 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262
ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7091 31004.0211 0.0000 0.0000 42309.0086 -222164.8431 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 -346529.5496 31434.4322 0.0000 0.0000 47714.3022 -222798.8271 173.5715 -270513.1293 -223071.3656 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664
LDB: ============= START OF LOAD BALANCING ============== 13.0491
LDB: ============== END OF LOAD BALANCING =============== 13.0492
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 13.0496
TIMING: 20 CPU: 10.4828, 0.475614/step Wall: 10.4828, 0.475614/step, 0.0634152 hours remaining, 3217.500000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1515 31862.6111 0.0000 0.0000 47960.4281 -222914.8282 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 -349366.5697 32291.6370 0.0000 0.0000 42039.3836 -222280.4759 152.9277 -264319.8595 -223063.1337 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 -221848.9372 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 41280.9382 -222228.9633 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 -348420.3087 32880.6042 0.0000 0.0000 47144.4570 -222873.9444 171.4986 -270018.4014 -223056.8663 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533
ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2602 32989.6205 0.0000 0.0000 47486.3028 -222816.2123 172.7421 -270302.5151 -223053.2179 172.7421 1272.0518 195.5279 921491.4634 1272.0518 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 -223051.5349 156.5296 769.4263 319.1966 921491.4634 769.4263 319.1966
ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8185 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 -270470.4886 -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 -223138.0797 192.1348 -275955.3829 -223013.8478 192.1348 -116.7880 392.2540 921491.4634 -116.7880 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 -348790.2987 33060.9284 0.0000 0.0000 48617.0317 -222863.4083 176.8554 -271480.4400 -223014.4702 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193
ENERGY: 31 27694.5951 21259.1819 5664.2790 184.9293 -348929.5884 33008.3021 0.0000 0.0000 39136.7131 -221981.5878 142.3686 -261118.3009 -223012.7194 142.3686 -1451.9807 460.8912 921491.4634 -1451.9807 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 21814.4412 21866.1207 5662.7076 186.8472 -347503.8046 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9807 -222875.1214 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 14939.6595 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 -222071.4677 158.1140 -265536.5304 -222792.6597 158.1140 1784.3268 140.1452 921491.4634 1784.3268 140.1452
ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5440 149.2771 -262817.3718 -222776.0506 149.2771 189.9686 -80.8845 921491.4634 189.9686 -80.8845
ENERGY: 38 21417.9356 19485.8051 5699.4394 190.5896 -347297.8749 31169.4569 0.0000 0.0000 46867.8923 -222466.7558 170.4925 -269334.6482 -222782.6198 170.4925 -1003.8463 -364.7808 921491.4634 -1003.8463 -364.7808
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TIMING: 40 CPU: 19.9909, 0.475405/step Wall: 19.9909, 0.475405/step, 0.0607462 hours remaining, 3218.371094 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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: 29.4884, 0.474874/step Wall: 29.4884, 0.474874/step, 0.0580401 hours remaining, 3218.679688 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 63 17514.2894 20290.2286 5745.1998 191.8569 -338254.7869 24925.5375 0.0000 0.0000 46858.5846 -222729.0903 170.4587 -269587.6748 -222547.7677 170.4587 -1126.2162 -1146.3290 921491.4634 -1126.2162 -1146.3290
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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: 78 17886.0019 22851.3492 5805.4285 195.2662 -337741.3158 23553.3821 0.0000 0.0000 44753.0527 -222696.8353 162.7993 -267449.8880 -222421.1607 162.7993 -1412.5336 -2278.9368 921491.4634 -1412.5336 -2278.9368
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TIMING: 80 CPU: 38.9747, 0.474317/step Wall: 38.9747, 0.474317/step, 0.055337 hours remaining, 3218.820312 MB of 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 ============== 51.0266
LDB: Largest compute 200 load 0.428213 is 1.2% of average load 36.839617
LDB: Average compute 0.051624 is 0.1% of average load 36.839617
LDB: Partitioning computes with target load 3.683962
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055928
LDB: ============== END OF LOAD BALANCING =============== 51.0287
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 51.0296
Info: Initial time: 4 CPUs 0.474767 s/step 5.49499 days/ns 3219.25 MB memory
TIMING: 100 CPU: 48.4511, 0.473817/step Wall: 48.4511, 0.473817/step, 0.0526464 hours remaining, 3219.246094 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 100 23587.3020 20475.3728 5773.0376 205.1509 -335896.4621 22125.7987 0.0000 0.0000 41455.8051 -222273.9950 150.8048 -263729.8001 -222326.1725 150.8048 -2788.3919 -2294.3880 921491.4634 -2788.3919 -2294.3880
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LDB: ============== END OF LOAD BALANCING =============== 60.4864
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LDB: =============== DONE WITH MIGRATION ================ 60.4869
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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: 86.2146, 0.471222/step Wall: 86.2146, 0.471222/step, 0.0418864 hours remaining, 3219.957031 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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 ============== 98.2211
LDB: Largest compute 200 load 0.423497 is 1.2% of average load 36.647113
LDB: Average compute 0.051352 is 0.1% of average load 36.647113
LDB: TIME 98.2231 LOAD: AVG 36.6471 MAX 37.7342 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.34 MB
LDB: TIME 98.2252 LOAD: AVG 36.6471 MAX 37.555 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.34 MB
LDB: ============== END OF LOAD BALANCING =============== 98.2271
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.2302
Info: Initial time: 4 CPUs 0.471881 s/step 5.46159 days/ns 3221.2 MB memory
TIMING: 200 CPU: 95.6491, 0.471726/step Wall: 95.6491, 0.471726/step, 0.0393105 hours remaining, 3221.199219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 203 20743.8945 19130.0391 5729.2400 192.0764 -333501.9371 21215.8254 0.0000 0.0000 44059.6986 -222431.1631 160.2771 -266490.8617 -222093.6424 160.2771 -1046.8257 -2512.4434 921491.4634 -1046.8257 -2512.4434
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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: 218 20165.9158 19540.0891 5761.2415 184.9927 -333856.1152 21546.6561 0.0000 0.0000 44178.6836 -222478.5363 160.7099 -266657.2199 -222068.8157 160.7099 -2628.0654 -2703.9748 921491.4634 -2628.0654 -2703.9748
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TIMING: 220 CPU: 105.086, 0.471825/step Wall: 105.086, 0.471825/step, 0.0366975 hours remaining, 3221.199219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 222 23735.1224 19085.7308 5717.7679 191.2893 -335388.9915 21700.3077 0.0000 0.0000 42702.0389 -222256.7344 155.3383 -264958.7733 -222075.6639 155.3383 -5368.7279 -2838.7016 921491.4634 -5368.7279 -2838.7016
ENERGY: 223 20286.4336 19110.8426 5708.3528 191.5579 -334633.3913 21665.5243 0.0000 0.0000 45168.7532 -222501.9270 164.3115 -267670.6802 -222072.2458 164.3115 -3322.8075 -2753.9474 921491.4634 -3322.8075 -2753.9474
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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: 233 20035.6404 19318.2043 5703.4910 182.6157 -334889.2831 21760.7376 0.0000 0.0000 45350.0987 -222538.4953 164.9712 -267888.5940 -222089.6822 164.9712 -3899.2116 -2646.7386 921491.4634 -3899.2116 -2646.7386
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ENERGY: 236 20566.0775 18629.1001 5714.2865 178.3391 -332585.8846 21721.5012 0.0000 0.0000 43477.4013 -222299.1788 158.1588 -265776.5801 -222073.0119 158.1588 -108.6479 -2371.7042 921491.4634 -108.6479 -2371.7042
ENERGY: 237 20196.0057 18940.2031 5726.8243 176.7459 -333068.3185 21749.0157 0.0000 0.0000 43898.3779 -222381.1460 159.6902 -266279.5238 -222063.3606 159.6902 -172.1586 -2373.2011 921491.4634 -172.1586 -2373.2011
ENERGY: 238 19419.4413 19404.0885 5740.6977 175.0128 -333964.3152 21778.9043 0.0000 0.0000 44901.2436 -222544.9271 163.3384 -267446.1706 -222065.9778 163.3384 -987.6013 -2425.5309 921491.4634 -987.6013 -2425.5309
ENERGY: 239 20428.8617 19846.5441 5752.8836 173.1946 -334966.8379 21816.7509 0.0000 0.0000 44416.4633 -222532.1398 161.5749 -266948.6031 -222068.9826 161.5749 -2385.1782 -2499.0795 921491.4634 -2385.1782 -2499.0795
TIMING: 240 CPU: 114.517, 0.471568/step Wall: 114.517, 0.471568/step, 0.0340577 hours remaining, 3221.199219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 240 22861.0421 20119.9136 5760.6909 171.4213 -335766.3627 21854.4253 0.0000 0.0000 42641.4775 -222357.3920 155.1180 -264998.8695 -222074.0954 155.1180 -3844.9087 -2568.3896 921491.4634 -3844.9087 -2568.3896
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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: 133.35, 0.470613/step Wall: 133.35, 0.470613/step, 0.0287597 hours remaining, 3221.503906 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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 ============== 145.359
LDB: Largest compute 200 load 0.521395 is 1.1% of average load 45.721434
LDB: Average compute 0.064066 is 0.1% of average load 45.721434
LDB: TIME 145.361 LOAD: AVG 45.7214 MAX 47.1284 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.9 MB
LDB: TIME 145.361 LOAD: AVG 45.7214 MAX 47.1284 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3221.9 MB
LDB: TIME 145.375 LOAD: AVG 45.7214 MAX 46.1769 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.9 MB
LDB: ============== END OF LOAD BALANCING =============== 145.375
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.377
Info: Initial time: 4 CPUs 0.470949 s/step 5.4508 days/ns 3221.9 MB memory
TIMING: 300 CPU: 142.762, 0.47062/step Wall: 142.762, 0.47062/step, 0.0261456 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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 21508.7276 19421.0239 5732.7586 183.9063 -336693.8612 22505.8455 0.0000 0.0000 44871.0067 -222470.5925 163.2284 -267341.5992 -222052.4940 163.2284 -4424.6316 -2515.2223 921491.4634 -4424.6316 -2515.2223
ENERGY: 311 21459.6725 19421.2608 5732.5580 183.4896 -336798.7868 22515.0559 0.0000 0.0000 44986.9606 -222499.7894 163.6502 -267486.7500 -222053.3070 163.6502 -4795.7696 -2523.0993 921491.4634 -4795.7696 -2523.0993
ENERGY: 312 21894.2738 19475.0870 5727.0398 182.9545 -336390.8677 22507.7148 0.0000 0.0000 44171.5547 -222432.2431 160.6840 -266603.7979 -222064.5093 160.6840 -4390.5736 -2479.7746 921491.4634 -4390.5736 -2479.7746
ENERGY: 313 21935.6982 19529.7473 5717.1323 182.3602 -335633.4775 22483.0129 0.0000 0.0000 43439.9888 -222345.5378 158.0227 -265785.5266 -222050.9855 158.0227 -3324.4414 -2406.1160 921491.4634 -3324.4414 -2406.1160
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ENERGY: 316 18669.4292 19303.6208 5682.5271 180.0732 -334172.3640 22398.3988 0.0000 0.0000 45428.4346 -222509.8803 165.2562 -267938.3149 -222062.0707 165.2562 64.5864 -2251.8059 921491.4634 64.5864 -2251.8059
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ENERGY: 318 21109.3874 19471.3043 5677.4840 178.9393 -335675.6973 22454.1809 0.0000 0.0000 44425.4199 -222358.9815 161.6075 -266784.4014 -222048.7803 161.6075 -1378.4199 -2356.1401 921491.4634 -1378.4199 -2356.1401
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TIMING: 320 CPU: 151.975, 0.460611/step Wall: 151.975, 0.460611/step, 0.0230306 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 320 21393.3838 20196.2691 5687.3971 178.9168 -337738.1156 22532.5474 0.0000 0.0000 45250.4873 -222499.1141 164.6088 -267749.6014 -222076.2068 164.6088 -3895.6022 -2553.5001 921491.4634 -3895.6022 -2553.5001
ENERGY: 321 21615.1675 20628.0219 5693.0806 179.5146 -338181.7099 22557.3345 0.0000 0.0000 45018.7801 -222489.8107 163.7659 -267508.5908 -222064.2784 163.7659 -4609.2359 -2621.5362 921491.4634 -4609.2359 -2621.5362
ENERGY: 322 22179.0069 20957.0457 5696.1855 180.4970 -337965.9624 22565.0703 0.0000 0.0000 43989.5236 -222398.6334 160.0218 -266388.1570 -222063.6573 160.0218 -4596.8829 -2640.5011 921491.4634 -4596.8829 -2640.5011
ENERGY: 323 21976.7004 21085.8080 5695.4506 181.8003 -337194.0739 22550.8103 0.0000 0.0000 43361.4901 -222342.0143 157.7372 -265703.5044 -222061.4462 157.7372 -3808.3604 -2616.6942 921491.4634 -3808.3604 -2616.6942
ENERGY: 324 20558.5066 20952.0213 5690.8581 183.3007 -336170.3970 22520.5741 0.0000 0.0000 43857.2498 -222407.8863 159.5406 -266265.1361 -222068.7482 159.5406 -2506.6898 -2573.6930 921491.4634 -2506.6898 -2573.6930
ENERGY: 325 19096.1751 20584.7377 5683.7433 184.8441 -335297.0508 22494.0544 0.0000 0.0000 44763.3952 -222490.1010 162.8369 -267253.4962 -222060.9512 162.8369 -1264.0242 -2529.6545 921491.4634 -1264.0242 -2529.6545
ENERGY: 326 18959.6361 20052.8004 5675.9627 186.2078 -334820.0100 22490.4168 0.0000 0.0000 44971.8221 -222483.1642 163.5951 -267454.9863 -222059.6108 163.5951 -572.2140 -2503.0557 921491.4634 -572.2140 -2503.0557
ENERGY: 327 20020.7820 19506.2794 5669.7116 187.2139 -334851.2527 22513.0145 0.0000 0.0000 44550.7424 -222403.5089 162.0634 -266954.2513 -222059.8760 162.0634 -657.4990 -2506.5013 921491.4634 -657.4990 -2506.5013
ENERGY: 328 20934.1977 19092.0093 5666.7484 187.7399 -335303.4708 22549.7452 0.0000 0.0000 44493.2355 -222379.7947 161.8542 -266873.0303 -222061.7258 161.8542 -1393.2037 -2547.3517 921491.4634 -1393.2037 -2547.3517
ENERGY: 329 21066.6665 18910.0878 5668.0553 187.7546 -335996.4125 22586.9566 0.0000 0.0000 45124.3164 -222452.5754 164.1499 -267576.8918 -222059.3366 164.1499 -2499.2290 -2610.9951 921491.4634 -2499.2290 -2610.9951
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 330 21142.6836 18933.5044 5673.1988 187.2569 -336566.3116 22617.7579 0.0000 0.0000 45495.0143 -222516.8956 165.4984 -268011.9100 -222062.1150 165.4984 -3602.9590 -2673.3212 921491.4634 -3602.9590 -2673.3212
ENERGY: 331 21864.6857 19091.0593 5680.9136 186.3262 -336735.1750 22637.2715 0.0000 0.0000 44806.2160 -222468.7028 162.9927 -267274.9188 -222063.3971 162.9927 -4373.7648 -2707.8810 921491.4634 -4373.7648 -2707.8810
ENERGY: 332 22513.8607 19292.8541 5689.3391 185.0892 -336383.5020 22636.4044 0.0000 0.0000 43697.6285 -222368.3260 158.9600 -266065.9545 -222061.8459 158.9600 -4514.5070 -2704.7030 921491.4634 -4514.5070 -2704.7030
ENERGY: 333 21854.9974 19482.7897 5696.6505 183.7309 -335681.4581 22608.9730 0.0000 0.0000 43501.2419 -222353.0747 158.2456 -265854.3166 -222052.0751 158.2456 -3943.3086 -2666.2161 921491.4634 -3943.3086 -2666.2161
ENERGY: 334 20023.4848 19603.2613 5701.0454 182.3864 -334880.5299 22564.8642 0.0000 0.0000 44357.3053 -222448.1824 161.3597 -266805.4877 -222049.6959 161.3597 -2855.3037 -2607.1876 921491.4634 -2855.3037 -2607.1876
ENERGY: 335 18726.9583 19647.0447 5701.6423 181.1975 -334325.9452 22528.7346 0.0000 0.0000 45026.6265 -222513.7413 163.7945 -267540.3678 -222047.5430 163.7945 -1753.1267 -2542.6963 921491.4634 -1753.1267 -2542.6963
ENERGY: 336 19127.9134 19639.0993 5698.6022 180.2744 -334271.7854 22519.6998 0.0000 0.0000 44649.6649 -222456.5314 162.4232 -267106.1963 -222055.6200 162.4232 -1093.5004 -2488.8701 921491.4634 -1093.5004 -2488.8701
ENERGY: 337 20420.1632 19649.7062 5693.3319 179.7347 -334824.3557 22536.4223 0.0000 0.0000 43995.5999 -222349.3974 160.0439 -266344.9973 -222040.1023 160.0439 -1064.7182 -2460.5859 921491.4634 -1064.7182 -2460.5859
ENERGY: 338 21007.5745 19722.4643 5687.5590 179.5437 -335808.8620 22564.1945 0.0000 0.0000 44285.9173 -222361.6087 161.1000 -266647.5260 -222041.5956 161.1000 -1500.9498 -2462.8575 921491.4634 -1500.9498 -2462.8575
ENERGY: 339 20742.6011 19892.4866 5683.2969 179.6501 -336924.5160 22593.0218 0.0000 0.0000 45359.3478 -222474.1118 165.0048 -267833.4596 -222043.8628 165.0048 -2199.9376 -2485.1215 921491.4634 -2199.9376 -2485.1215
TIMING: 340 CPU: 161.177, 0.460139/step Wall: 161.177, 0.460139/step, 0.0204506 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 340 20898.6069 20139.5374 5681.9995 179.9655 -337821.3681 22621.7137 0.0000 0.0000 45758.5728 -222540.9723 166.4571 -268299.5450 -222070.3951 166.4571 -2966.9709 -2503.9484 921491.4634 -2966.9709 -2503.9484
ENERGY: 341 22051.8628 20407.8964 5684.3134 180.4786 -338209.1665 22646.3199 0.0000 0.0000 44797.5819 -222440.7135 162.9613 -267238.2954 -222054.5345 162.9613 -3585.3814 -2498.5442 921491.4634 -3585.3814 -2498.5442
ENERGY: 342 22895.9214 20582.1012 5689.2420 181.0293 -337942.4473 22653.2572 0.0000 0.0000 43612.4990 -222328.3973 158.6503 -265940.8963 -222054.3600 158.6503 -3711.7547 -2460.9855 921491.4634 -3711.7547 -2460.9855
ENERGY: 343 21993.5594 20596.8906 5695.1198 181.5548 -337132.3416 22633.1273 0.0000 0.0000 43686.5576 -222345.5320 158.9197 -266032.0897 -222053.2446 158.9197 -3217.8262 -2399.3475 921491.4634 -3217.8262 -2399.3475
ENERGY: 344 19898.5079 20447.2067 5699.9573 182.0106 -336095.2674 22596.5929 0.0000 0.0000 44790.9365 -222480.0557 162.9371 -267270.9922 -222071.3575 162.9371 -2338.1158 -2329.7491 921491.4634 -2338.1158 -2329.7491
ENERGY: 345 18694.7358 20199.0882 5702.3270 182.4513 -335224.1273 22568.7537 0.0000 0.0000 45351.4660 -222525.3053 164.9762 -267876.7713 -222058.0553 164.9762 -1576.2388 -2261.7959 921491.4634 -1576.2388 -2261.7959
ENERGY: 346 19350.9889 19892.9542 5701.0894 182.7368 -334783.0720 22565.1337 0.0000 0.0000 44652.5019 -222437.6670 162.4335 -267090.1690 -222056.8253 162.4335 -1239.3020 -2211.7780 921491.4634 -1239.3020 -2211.7780
ENERGY: 347 20669.8294 19583.9411 5696.3949 182.8447 -334881.4385 22581.1982 0.0000 0.0000 43831.1329 -222336.0973 159.4456 -266167.2302 -222056.9471 159.4456 -1358.8144 -2194.9211 921491.4634 -1358.8144 -2194.9211
ENERGY: 348 21062.2471 19315.9904 5689.3479 182.7918 -335425.6673 22604.2201 0.0000 0.0000 44195.9878 -222375.0821 160.7729 -266571.0699 -222064.0949 160.7729 -1766.2767 -2218.9158 921491.4634 -1766.2767 -2218.9158
ENERGY: 349 20718.9516 19143.3233 5681.9008 182.6959 -336197.3788 22630.4375 0.0000 0.0000 45349.6296 -222490.4402 164.9695 -267840.0698 -222056.3111 164.9695 -2336.6408 -2270.6250 921491.4634 -2336.6408 -2270.6250
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3453 19066.8677 5675.7227 182.5405 -336836.8362 22661.9755 0.0000 0.0000 45710.0737 -222530.3108 166.2807 -268240.3845 -222058.0878 166.2807 -2896.5510 -2326.8868 921491.4634 -2896.5510 -2326.8868
ENERGY: 351 22235.3181 19085.8716 5672.3994 182.3761 -337072.3454 22693.2958 0.0000 0.0000 44770.4139 -222432.6706 162.8625 -267203.0845 -222058.6357 162.8625 -3254.0187 -2369.0508 921491.4634 -3254.0187 -2369.0508
ENERGY: 352 22912.9249 19180.1283 5672.7329 182.2243 -336794.7863 22708.6920 0.0000 0.0000 43795.3997 -222342.6842 159.3156 -266138.0839 -222059.3898 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290
ENERGY: 353 21825.9774 19344.0937 5676.6445 182.1014 -336147.6555 22699.4233 0.0000 0.0000 44043.1861 -222376.2292 160.2170 -266419.4153 -222047.6763 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664
ENERGY: 354 19814.0380 19544.5092 5682.7360 181.9868 -335375.1828 22676.8666 0.0000 0.0000 44983.0762 -222491.9700 163.6361 -267475.0462 -222046.2243 163.6361 -2040.9898 -2415.4742 921491.4634 -2040.9898 -2415.4742
ENERGY: 355 18879.8417 19773.7509 5689.2466 181.9196 -334823.9961 22664.4420 0.0000 0.0000 45120.2682 -222514.5271 164.1351 -267634.7953 -222044.8383 164.1351 -1600.3168 -2424.6827 921491.4634 -1600.3168 -2424.6827
ENERGY: 356 19622.4370 20015.8110 5694.4280 181.9402 -334758.7694 22674.4079 0.0000 0.0000 44153.0888 -222416.6564 160.6168 -266569.7452 -222053.0960 160.6168 -1622.0262 -2446.8265 921491.4634 -1622.0262 -2446.8265
ENERGY: 357 20687.2711 20255.1057 5697.1708 182.0215 -335288.0648 22700.2948 0.0000 0.0000 43438.0180 -222328.1829 158.0156 -265766.2009 -222042.2328 158.0156 -2061.3606 -2486.6662 921491.4634 -2061.3606 -2486.6662
ENERGY: 358 20785.4067 20424.8431 5696.9833 182.1295 -336225.9482 22730.2418 0.0000 0.0000 44019.5824 -222386.7614 160.1311 -266406.3439 -222043.9944 160.1311 -2636.8581 -2541.3592 921491.4634 -2636.8581 -2541.3592
ENERGY: 359 20493.6442 20484.4986 5694.4425 182.1894 -337270.5932 22762.0667 0.0000 0.0000 45152.8979 -222500.8538 164.2538 -267653.7517 -222046.1000 164.2538 -3161.2177 -2593.4280 921491.4634 -3161.2177 -2593.4280
TIMING: 360 CPU: 170.378, 0.460014/step Wall: 170.378, 0.460015/step, 0.0178895 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 360 21112.5813 20418.0335 5690.9152 182.1442 -338077.5510 22797.1677 0.0000 0.0000 45362.4569 -222514.2521 165.0162 -267876.7091 -222065.3874 165.0162 -3505.9503 -2622.8571 921491.4634 -3505.9503 -2622.8571
ENERGY: 361 22462.8275 20259.6927 5688.3192 181.9496 -338397.1527 22827.2220 0.0000 0.0000 44580.8523 -222396.2895 162.1729 -266977.1417 -222052.4538 162.1729 -3542.5441 -2618.5017 921491.4634 -3542.5441 -2618.5017
ENERGY: 362 22808.6001 20031.2790 5688.3204 181.6678 -338079.7613 22835.7526 0.0000 0.0000 44200.9555 -222333.1859 160.7909 -266534.1414 -222051.2754 160.7909 -3087.0694 -2583.1904 921491.4634 -3087.0694 -2583.1904
ENERGY: 363 21303.6020 19794.1188 5692.1162 181.3427 -337235.0090 22818.0652 0.0000 0.0000 45033.6629 -222412.1012 163.8201 -267445.7641 -222049.5297 163.8201 -2242.6816 -2529.7063 921491.4634 -2242.6816 -2529.7063
ENERGY: 364 19323.8976 19612.6015 5699.8913 181.0103 -336175.2000 22790.5194 0.0000 0.0000 46034.3489 -222532.9311 167.4603 -268567.2800 -222068.5916 167.4603 -1420.0424 -2476.3756 921491.4634 -1420.0424 -2476.3756
ENERGY: 365 18830.5840 19548.3421 5710.7559 180.6856 -335316.0970 22775.7832 0.0000 0.0000 45760.0888 -222509.8575 166.4626 -268269.9462 -222057.4400 166.4626 -1100.2606 -2433.4822 921491.4634 -1100.2606 -2433.4822
ENERGY: 366 19854.2638 19578.5650 5722.5903 180.3919 -334923.1930 22780.3504 0.0000 0.0000 44422.2471 -222384.7846 161.5959 -266807.0317 -222057.2775 161.5959 -1392.6925 -2417.6862 921491.4634 -1392.6925 -2417.6862
ENERGY: 367 20741.0596 19662.8837 5732.9484 180.1165 -335098.3159 22794.3496 0.0000 0.0000 43662.6183 -222324.3398 158.8326 -265986.9581 -222058.3711 158.8326 -2104.1273 -2437.9268 921491.4634 -2104.1273 -2437.9268
ENERGY: 368 20561.5938 19748.2122 5739.6691 179.8275 -335728.0875 22808.6655 0.0000 0.0000 44272.8404 -222417.2790 161.0524 -266690.1194 -222068.2909 161.0524 -2928.4885 -2487.3068 921491.4634 -2928.4885 -2487.3068
ENERGY: 369 20346.9679 19812.6208 5741.6370 179.5048 -336580.3310 22825.3362 0.0000 0.0000 45155.6306 -222518.6337 164.2638 -267674.2643 -222061.0998 164.2638 -3666.9889 -2542.4572 921491.4634 -3666.9889 -2542.4572
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3707 19815.7284 5738.6028 179.1429 -337296.0556 22846.3053 0.0000 0.0000 44920.4942 -222493.4113 163.4084 -267413.9055 -222062.2623 163.4084 -4081.4434 -2576.8187 921491.4634 -4081.4434 -2576.8187
ENERGY: 371 22799.2772 19758.4808 5731.5881 178.8004 -337606.4371 22861.3514 0.0000 0.0000 43904.8961 -222372.0430 159.7139 -266276.9392 -222061.9335 159.7139 -3956.1478 -2578.2815 921491.4634 -3956.1478 -2578.2815
ENERGY: 372 22964.3597 19665.2850 5722.4284 178.5955 -337391.7874 22854.0841 0.0000 0.0000 43672.6556 -222334.3792 158.8691 -266007.0348 -222060.3196 158.8691 -3189.3380 -2552.6172 921491.4634 -3189.3380 -2552.6172
ENERGY: 373 21253.1597 19603.3416 5713.4759 178.7080 -336784.3117 22822.4885 0.0000 0.0000 44782.9950 -222430.1428 162.9082 -267213.1379 -222050.3114 162.9082 -2037.0648 -2511.6655 921491.4634 -2037.0648 -2511.6655
ENERGY: 374 19285.9366 19613.0720 5706.5680 179.1985 -336019.1237 22785.5053 0.0000 0.0000 45912.3278 -222536.5155 167.0164 -268448.8433 -222048.2690 167.0164 -983.4304 -2469.0309 921491.4634 -983.4304 -2469.0309
ENERGY: 375 18893.7028 19735.2395 5703.0316 180.0533 -335443.7689 22766.6837 0.0000 0.0000 45660.9718 -222504.0861 166.1021 -268165.0578 -222047.0944 166.1021 -539.4859 -2439.8660 921491.4634 -539.4859 -2439.8660
ENERGY: 376 19884.0273 19962.1766 5703.2010 181.1433 -335321.8633 22772.8705 0.0000 0.0000 44434.3272 -222384.1174 161.6399 -266818.4446 -222050.5528 161.6399 -874.6220 -2439.6902 921491.4634 -874.6220 -2439.6902
ENERGY: 377 20646.4609 20251.1595 5706.5522 182.3248 -335763.5803 22794.3778 0.0000 0.0000 43848.2751 -222334.4301 159.5080 -266182.7052 -222041.4011 159.5080 -1819.5856 -2472.4985 921491.4634 -1819.5856 -2472.4985
ENERGY: 378 20473.8101 20495.6596 5711.4639 183.2952 -336584.2281 22821.5841 0.0000 0.0000 44474.7532 -222423.6619 161.7869 -266898.4151 -222044.3966 161.7869 -2972.9872 -2523.3497 921491.4634 -2972.9872 -2523.3497
ENERGY: 379 20419.4578 20623.8793 5716.2160 183.8420 -337495.6098 22854.5157 0.0000 0.0000 45185.6410 -222512.0580 164.3729 -267697.6990 -222047.0127 164.3729 -3997.4170 -2563.3071 921491.4634 -3997.4170 -2563.3071
TIMING: 380 CPU: 179.569, 0.459579/step Wall: 179.569, 0.459579/step, 0.0153193 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 380 21458.1131 20605.4121 5719.3306 183.8284 -338176.3455 22892.6534 0.0000 0.0000 44833.7899 -222483.2180 163.0930 -267317.0079 -222063.6479 163.0930 -4580.2700 -2564.2100 921491.4634 -4580.2700 -2564.2100
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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: 398 19692.8117 20133.3594 5716.9814 176.0456 -336812.3381 23014.0585 0.0000 0.0000 45592.7324 -222486.3492 165.8538 -268079.0815 -222045.7218 165.8538 -1710.2236 -2443.6965 921491.4634 -1710.2236 -2443.6965
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LDB: ============= START OF LOAD BALANCING ============== 191.377
LDB: Largest compute 230 load 0.523981 is 1.1% of average load 45.718969
LDB: Average compute 0.064043 is 0.1% of average load 45.718969
LDB: TIME 191.379 LOAD: AVG 45.719 MAX 46.0004 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.9 MB
LDB: TIME 191.38 LOAD: AVG 45.719 MAX 46.0004 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.9 MB
LDB: TIME 191.38 LOAD: AVG 45.719 MAX 46.0004 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.9 MB
LDB: ============== END OF LOAD BALANCING =============== 191.38
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.381
Info: Benchmark time: 4 CPUs 0.459944 s/step 5.32343 days/ns 3221.9 MB memory
TIMING: 400 CPU: 188.761, 0.45958/step Wall: 188.761, 0.45958/step, 0.0127661 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 401 23053.7073 19909.1477 5715.0562 174.0724 -338477.1026 23114.9566 0.0000 0.0000 44157.6684 -222352.4941 160.6335 -266510.1625 -222050.1988 160.6335 -5384.8816 -2700.1794 921491.4634 -5384.8816 -2700.1794
ENERGY: 402 22444.0481 19835.9108 5715.8942 173.8391 -338107.6290 23109.6377 0.0000 0.0000 44436.8103 -222391.4888 161.6489 -266828.2991 -222049.2224 161.6489 -4939.3796 -2681.7025 921491.4634 -4939.3796 -2681.7025
ENERGY: 403 20784.9697 19778.4828 5715.7218 174.2695 -337239.9787 23077.8400 0.0000 0.0000 45225.5967 -222483.0982 164.5183 -267708.6948 -222046.6852 164.5183 -3613.5980 -2605.7429 921491.4634 -3613.5980 -2605.7429
ENERGY: 404 19687.5955 19735.4028 5713.8114 175.5084 -336169.1142 23038.2898 0.0000 0.0000 45313.8397 -222504.6666 164.8393 -267818.5063 -222060.2368 164.8393 -1967.0748 -2494.0440 921491.4634 -1967.0748 -2494.0440
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ENERGY: 408 19735.8471 19387.6642 5692.2152 187.5226 -335902.8219 23017.8170 0.0000 0.0000 45394.4128 -222487.3430 165.1324 -267881.7558 -222063.5310 165.1324 -920.8282 -2294.1557 921491.4634 -920.8282 -2294.1557
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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: 410 21850.5211 19470.1800 5687.6650 194.4179 -337813.1848 23106.2026 0.0000 0.0000 45077.0724 -222427.1259 163.9780 -267504.1983 -222054.6426 163.9780 -3838.6214 -2402.0242 921491.4634 -3838.6214 -2402.0242
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ENERGY: 413 21130.1420 20138.5250 5699.9334 199.7191 -337872.5321 23125.1113 0.0000 0.0000 45113.2146 -222465.8867 164.1095 -267579.1014 -222055.3451 164.1095 -3850.6272 -2398.9550 921491.4634 -3850.6272 -2398.9550
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ENERGY: 416 19942.3168 20661.9897 5710.0857 195.6953 -336157.5861 23063.1711 0.0000 0.0000 44200.2854 -222384.0419 160.7885 -266584.3274 -222052.9642 160.7885 -282.7614 -2224.6898 921491.4634 -282.7614 -2224.6898
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ENERGY: 418 20154.6648 20457.0909 5705.5847 188.6536 -336970.7865 23098.6723 0.0000 0.0000 44915.1426 -222450.9777 163.3889 -267366.1202 -222046.7091 163.3889 -671.8546 -2269.9922 921491.4634 -671.8546 -2269.9922
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TIMING: 420 CPU: 197.928, 0.458366/step Wall: 197.928, 0.458366/step, 0.0101859 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 424 20531.3311 19270.7818 5692.6543 170.6563 -336406.2763 23140.4645 0.0000 0.0000 45151.0454 -222449.3430 164.2471 -267600.3885 -222060.4127 164.2471 -3030.1609 -2370.2033 921491.4634 -3030.1609 -2370.2033
ENERGY: 425 19942.3360 19314.5610 5697.3263 169.6876 -335607.5205 23103.7919 0.0000 0.0000 44956.0479 -222423.7697 163.5377 -267379.8176 -222050.7963 163.5377 -1980.9653 -2297.0090 921491.4634 -1980.9653 -2297.0090
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ENERGY: 427 19598.5315 19595.2899 5707.1504 168.7509 -335498.4319 23074.5006 0.0000 0.0000 44915.2776 -222438.9310 163.3894 -267354.2086 -222048.7338 163.3894 -741.9008 -2207.6355 921491.4634 -741.9008 -2207.6355
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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: 436 19670.9243 20349.9983 5717.2346 173.0864 -336303.8820 23119.9080 0.0000 0.0000 44847.0989 -222425.6316 163.1414 -267272.7305 -222059.6958 163.1414 -1520.6597 -2145.1617 921491.4634 -1520.6597 -2145.1617
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ENERGY: 438 19935.1533 20278.6097 5724.6884 179.3849 -336899.4587 23173.5522 0.0000 0.0000 45148.1329 -222459.9373 164.2365 -267608.0702 -222051.5668 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881
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TIMING: 440 CPU: 207.091, 0.458158/step Wall: 207.091, 0.458158/step, 0.00763596 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 447 19914.2850 19416.0207 5722.2107 191.8641 -335769.4408 23282.7463 0.0000 0.0000 44816.5089 -222425.8049 163.0301 -267242.3139 -222046.8342 163.0301 -1993.3111 -2253.0602 921491.4634 -1993.3111 -2253.0602
ENERGY: 448 20187.5923 19583.6799 5722.5764 188.5554 -336503.1809 23303.8909 0.0000 0.0000 45065.6675 -222451.2185 163.9365 -267516.8860 -222059.3481 163.9365 -2372.1878 -2303.7898 921491.4634 -2372.1878 -2303.7898
ENERGY: 449 20877.4061 19832.6986 5723.5712 184.8596 -337500.9081 23334.5928 0.0000 0.0000 45101.1677 -222446.6119 164.0657 -267547.7797 -222047.7099 164.0657 -2827.1082 -2356.1407 921491.4634 -2827.1082 -2356.1407
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 450 21754.4855 20108.1302 5724.4776 181.0897 -338419.3259 23364.6248 0.0000 0.0000 44854.3095 -222432.2087 163.1676 -267286.5181 -222048.7861 163.1676 -3116.6758 -2394.3896 921491.4634 -3116.6758 -2394.3896
ENERGY: 451 22355.5904 20357.7258 5724.7144 177.6517 -338952.0918 23381.8012 0.0000 0.0000 44542.6983 -222411.9100 162.0341 -266954.6083 -222048.8246 162.0341 -3074.2534 -2405.7797 921491.4634 -3074.2534 -2405.7797
ENERGY: 452 22246.2016 20536.0137 5723.8953 174.8859 -338927.1546 23378.0949 0.0000 0.0000 44452.9192 -222415.1439 161.7075 -266868.0631 -222059.6370 161.7075 -2659.9606 -2384.7567 921491.4634 -2659.9606 -2384.7567
ENERGY: 453 21399.8727 20641.1313 5722.2878 173.1350 -338392.7942 23354.5913 0.0000 0.0000 44683.7031 -222418.0729 162.5470 -267101.7761 -222043.5371 162.5470 -2048.3338 -2342.4667 921491.4634 -2048.3338 -2342.4667
ENERGY: 454 20248.3380 20654.1375 5720.2217 172.3637 -337567.1422 23320.6907 0.0000 0.0000 45008.1465 -222443.2441 163.7273 -267451.3906 -222041.8391 163.7273 -1453.4577 -2293.1449 921491.4634 -1453.4577 -2293.1449
ENERGY: 455 19486.7906 20584.7120 5718.4844 172.5169 -336790.6459 23290.4029 0.0000 0.0000 45086.5789 -222451.1603 164.0126 -267537.7391 -222040.8569 164.0126 -1151.8822 -2255.8571 921491.4634 -1151.8822 -2255.8571
ENERGY: 456 19493.3722 20440.6800 5717.7556 173.4248 -336350.1084 23274.9637 0.0000 0.0000 44811.4725 -222438.4396 163.0118 -267249.9121 -222055.3487 163.0118 -1305.5002 -2245.5822 921491.4634 -1305.5002 -2245.5822
ENERGY: 457 20047.4930 20251.9435 5718.5580 174.9241 -336395.8173 23277.8280 0.0000 0.0000 44521.8704 -222403.2004 161.9583 -266925.0707 -222049.4134 161.9583 -1906.4164 -2263.5012 921491.4634 -1906.4164 -2263.5012
ENERGY: 458 20585.8436 20019.2724 5720.7061 176.6081 -336835.0968 23294.7178 0.0000 0.0000 44632.7888 -222405.1601 162.3618 -267037.9488 -222051.2824 162.3618 -2684.6987 -2301.0426 921491.4634 -2684.6987 -2301.0426
ENERGY: 459 20903.4947 19784.9691 5724.0021 178.1985 -337468.1652 23318.6988 0.0000 0.0000 45113.9366 -222444.8654 164.1121 -267558.8020 -222053.1413 164.1121 -3350.5833 -2341.5796 921491.4634 -3350.5833 -2341.5796
TIMING: 460 CPU: 216.241, 0.457482/step Wall: 216.241, 0.457482/step, 0.00508314 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6141 19597.9065 5728.0971 179.4910 -338014.3776 23341.8006 0.0000 0.0000 45423.8564 -222480.6119 165.2395 -267904.4683 -222064.6838 165.2395 -3669.8204 -2365.2412 921491.4634 -3669.8204 -2365.2412
ENERGY: 461 21862.8765 19507.1076 5732.5753 180.4333 -338251.6224 23355.3939 0.0000 0.0000 45154.6136 -222458.6222 164.2601 -267613.2358 -222058.0509 164.2601 -3556.1668 -2361.1800 921491.4634 -3556.1668 -2361.1800
ENERGY: 462 22264.2257 19487.8109 5736.4822 180.9531 -337988.7176 23351.1090 0.0000 0.0000 44559.9291 -222408.2077 162.0968 -266968.1367 -222056.7216 162.0968 -2954.8202 -2323.4251 921491.4634 -2954.8202 -2323.4251
ENERGY: 463 21821.1791 19513.9014 5738.9361 181.1160 -337284.1034 23326.9481 0.0000 0.0000 44313.4572 -222388.5655 161.2002 -266702.0227 -222054.6244 161.2002 -2012.4424 -2264.0779 921491.4634 -2012.4424 -2264.0779
ENERGY: 464 20535.2459 19559.9270 5739.2518 181.0096 -336389.3845 23291.1945 0.0000 0.0000 44654.0270 -222428.7287 162.4391 -267082.7556 -222058.5731 162.4391 -1050.9226 -2205.5269 921491.4634 -1050.9226 -2205.5269
ENERGY: 465 19322.7827 19631.8852 5737.2899 180.7155 -335701.1538 23259.7395 0.0000 0.0000 45094.5691 -222474.1721 164.0416 -267568.7412 -222052.9390 164.0416 -512.3345 -2174.4009 921491.4634 -512.3345 -2174.4009
ENERGY: 466 19088.4512 19708.3579 5733.2107 180.2808 -335443.7731 23245.0607 0.0000 0.0000 45020.7910 -222467.6208 163.7733 -267488.4118 -222052.9787 163.7733 -630.3313 -2182.6711 921491.4634 -630.3313 -2182.6711
ENERGY: 467 19841.8071 19783.1742 5727.6704 179.7757 -335721.0957 23249.4532 0.0000 0.0000 44523.6666 -222415.5484 161.9649 -266939.2151 -222054.3497 161.9649 -1393.6030 -2232.5925 921491.4634 -1393.6030 -2232.5925
ENERGY: 468 20761.8483 19845.4944 5721.5089 179.2779 -336451.5673 23265.8128 0.0000 0.0000 44291.6586 -222385.9664 161.1209 -266677.6250 -222056.3592 161.1209 -2508.6716 -2314.1341 921491.4634 -2508.6716 -2314.1341
ENERGY: 469 21236.3017 19910.2024 5715.6824 178.8504 -337458.3209 23284.3964 0.0000 0.0000 44720.3202 -222412.5674 162.6802 -267132.8876 -222046.0752 162.6802 -3596.7409 -2405.7973 921491.4634 -3596.7409 -2405.7973
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1733 19972.8937 5710.9491 178.5947 -338383.2514 23297.0675 0.0000 0.0000 45346.4574 -222466.1158 164.9579 -267812.5732 -222047.6090 164.9579 -4259.6999 -2477.6832 921491.4634 -4259.6999 -2477.6832
ENERGY: 471 21732.8679 20054.6837 5707.9626 178.5890 -338913.2459 23297.5087 0.0000 0.0000 45471.3367 -222470.2972 165.4122 -267941.6339 -222047.5361 165.4122 -4290.5686 -2504.3177 921491.4634 -4290.5686 -2504.3177
ENERGY: 472 22081.2361 20161.5552 5707.0091 178.9047 -338870.6772 23279.4493 0.0000 0.0000 45028.5299 -222433.9929 163.8014 -267462.5229 -222059.5058 163.8014 -3659.7361 -2479.9184 921491.4634 -3659.7361 -2479.9184
ENERGY: 473 21866.1361 20289.3425 5707.9843 179.6165 -338307.7196 23240.7365 0.0000 0.0000 44634.5179 -222389.3859 162.3681 -267023.9038 -222043.8540 162.3681 -2556.3615 -2408.1658 921491.4634 -2556.3615 -2408.1658
ENERGY: 474 20842.9702 20372.0984 5710.2160 180.7466 -337438.4557 23189.2349 0.0000 0.0000 44733.2313 -222409.9582 162.7272 -267143.1895 -222041.2620 162.7272 -1295.5523 -2316.2729 921491.4634 -1295.5523 -2316.2729
ENERGY: 475 19674.2080 20371.7671 5712.9876 182.2512 -336604.2318 23142.3818 0.0000 0.0000 45070.2144 -222450.4216 163.9531 -267520.6361 -222039.4530 163.9531 -344.6448 -2232.2126 921491.4634 -344.6448 -2232.2126
ENERGY: 476 19235.7863 20282.0273 5715.7683 184.0125 -336100.0910 23115.8467 0.0000 0.0000 45106.0638 -222460.5862 164.0835 -267566.6500 -222053.6138 164.0835 -92.4049 -2183.0653 921491.4634 -92.4049 -2183.0653
ENERGY: 477 19704.7251 20145.9813 5718.4976 185.9230 -336101.8798 23114.2940 0.0000 0.0000 44812.3213 -222420.1375 163.0149 -267232.4588 -222044.8412 163.0149 -667.4946 -2171.8229 921491.4634 -667.4946 -2171.8229
ENERGY: 478 20493.4777 19974.7639 5721.0254 187.7262 -336537.4047 23131.2460 0.0000 0.0000 44627.0339 -222402.1315 162.3409 -267029.1654 -222047.4107 162.3409 -1807.1606 -2198.7957 921491.4634 -1807.1606 -2198.7957
ENERGY: 479 21125.3059 19793.3957 5723.3295 189.2099 -337215.5851 23156.6772 0.0000 0.0000 44802.1585 -222425.5083 162.9779 -267227.6668 -222050.5461 162.9779 -3089.8518 -2246.7918 921491.4634 -3089.8518 -2246.7918
TIMING: 480 CPU: 225.39, 0.45746/step Wall: 225.39, 0.45746/step, 0.00254144 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0330 19623.1966 5725.3111 190.1901 -337854.6799 23181.5118 0.0000 0.0000 45051.6822 -222458.7552 163.8856 -267510.4374 -222064.6211 163.8856 -4077.7329 -2291.4893 921491.4634 -4077.7329 -2291.4893
ENERGY: 481 22092.4856 19510.0433 5727.0952 190.6351 -338199.2495 23196.7958 0.0000 0.0000 45041.3378 -222440.8565 163.8480 -267482.1943 -222052.5267 163.8480 -4466.2396 -2305.6734 921491.4634 -4466.2396 -2305.6734
ENERGY: 482 22186.3468 19466.6794 5728.4964 190.3598 -338044.5432 23192.7473 0.0000 0.0000 44865.8534 -222414.0602 163.2096 -267279.9136 -222051.4114 163.2096 -4059.3099 -2278.0616 921491.4634 -4059.3099 -2278.0616
ENERGY: 483 21553.1412 19511.5744 5729.5660 189.3227 -337426.2199 23165.8739 0.0000 0.0000 44861.8985 -222414.8432 163.1953 -267276.7417 -222048.7674 163.1953 -2964.1722 -2216.4117 921491.4634 -2964.1722 -2216.4117
ENERGY: 484 20460.8925 19631.1939 5730.2465 187.5455 -336590.8897 23126.1350 0.0000 0.0000 45003.6047 -222451.2717 163.7107 -267454.8764 -222059.8741 163.7107 -1565.2424 -2143.1851 921491.4634 -1565.2424 -2143.1851
ENERGY: 485 19688.7721 19800.2992 5730.5256 185.2458 -335902.5879 23092.8469 0.0000 0.0000 44955.5738 -222449.3245 163.5360 -267404.8983 -222045.9605 163.5360 -422.1569 -2086.8737 921491.4634 -422.1569 -2086.8737
ENERGY: 486 19602.5429 19954.8179 5729.7198 182.4662 -335612.3581 23080.3806 0.0000 0.0000 44645.9127 -222416.5180 162.4096 -267062.4308 -222044.6759 162.4096 87.3180 -2070.0983 921491.4634 87.3180 -2070.0983
ENERGY: 487 19881.0926 20072.0217 5727.4347 179.4360 -335846.4495 23091.0543 0.0000 0.0000 44503.3504 -222392.0598 161.8910 -266895.4102 -222045.2406 161.8910 -192.2348 -2106.8841 921491.4634 -192.2348 -2106.8841
ENERGY: 488 20125.2098 20156.1366 5723.5441 176.4338 -336552.5466 23118.8615 0.0000 0.0000 44827.0567 -222425.3041 163.0685 -267252.3607 -222057.1938 163.0685 -1145.7536 -2194.6681 921491.4634 -1145.7536 -2194.6681
ENERGY: 489 20526.8872 20236.4614 5718.5749 173.8639 -337540.4669 23156.7309 0.0000 0.0000 45266.1014 -222461.8473 164.6656 -267727.9487 -222045.6085 164.6656 -2511.2406 -2316.7067 921491.4634 -2511.2406 -2316.7067
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7491 20292.9025 5712.8912 171.8438 -338458.1374 23196.4877 0.0000 0.0000 45213.5638 -222459.6993 164.4745 -267673.2631 -222048.2207 164.4745 -3823.4040 -2437.4155 921491.4634 -3823.4040 -2437.4155
ENERGY: 491 22430.4641 20312.1363 5707.3795 170.5404 -338984.5805 23226.0937 0.0000 0.0000 44733.0098 -222404.9568 162.7264 -267137.9666 -222049.4638 162.7264 -4629.6934 -2524.6215 921491.4634 -4629.6934 -2524.6215
ENERGY: 492 22612.9547 20289.6812 5702.9944 170.0207 -338937.5825 23232.7205 0.0000 0.0000 44542.1960 -222387.0150 162.0323 -266929.2109 -222060.3859 162.0323 -4606.8523 -2557.4729 921491.4634 -4606.8523 -2557.4729
ENERGY: 493 21558.2186 20260.7375 5700.7779 170.3200 -338358.0641 23214.0537 0.0000 0.0000 45033.8238 -222420.1325 163.8207 -267453.9563 -222046.5899 163.8207 -3796.3816 -2540.0995 921491.4634 -3796.3816 -2540.0995
ENERGY: 494 20068.3365 20225.0262 5700.9806 171.2193 -337454.3841 23183.0796 0.0000 0.0000 45622.2481 -222483.4938 165.9612 -268105.7419 -222044.0866 165.9612 -2500.8989 -2482.1067 921491.4634 -2500.8989 -2482.1067
ENERGY: 495 19383.2463 20186.8303 5703.5926 172.5416 -336566.9891 23159.4626 0.0000 0.0000 45484.1233 -222477.1924 165.4587 -267961.3157 -222041.5562 165.4587 -1249.6835 -2407.3054 921491.4634 -1249.6835 -2407.3054
ENERGY: 496 19722.4834 20130.6476 5708.0350 174.0933 -335998.7163 23154.2638 0.0000 0.0000 44699.5270 -222409.6662 162.6046 -267109.1932 -222049.0672 162.6046 -478.8997 -2343.4750 921491.4634 -478.8997 -2343.4750
ENERGY: 497 20212.6668 20059.9180 5713.4613 175.7242 -335952.5051 23166.3548 0.0000 0.0000 44261.0287 -222363.3513 161.0095 -266624.3800 -222042.7503 161.0095 -421.0232 -2316.7927 921491.4634 -421.0232 -2316.7927
ENERGY: 498 20182.0165 19957.1219 5718.5597 177.2604 -336366.4943 23189.3588 0.0000 0.0000 44728.2534 -222413.9236 162.7091 -267142.1770 -222044.5222 162.7091 -993.4679 -2331.6472 921491.4634 -993.4679 -2331.6472
ENERGY: 499 20158.0679 19847.7311 5722.4090 178.6361 -337058.4834 23219.2408 0.0000 0.0000 45439.2645 -222493.1342 165.2956 -267932.3986 -222047.2065 165.2956 -2020.8687 -2376.3389 921491.4634 -2020.8687 -2376.3389
Info: Benchmark time: 4 CPUs 0.457041 s/step 5.28982 days/ns 3221.9 MB memory
TIMING: 500 CPU: 234.465, 0.453745/step Wall: 234.465, 0.453745/step, 0 hours remaining, 3221.898438 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 500 20974.8938 19756.6585 5724.4523 179.8271 -337741.4199 23251.1013 0.0000 0.0000 45359.0780 -222495.4089 165.0039 -267854.4869 -222061.0908 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 0.002 seconds, 3227.152 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3227.152 MB of memory in use
====================================================
WallClock: 237.973618 CPUTime: 237.973618 Memory: 3227.152344 MB
[Partition 0][Node 0] End of program
Application 287091 resources: utime ~940s, stime ~13s, Rss ~126692, inblocks ~66494, outblocks ~71264
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson4106908679381642502.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}
