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
158097.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 Sun Apr 3 22:39:39 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 0.00576726 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/2016-04-04T01:57:02.053108/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: 1.49685
Info: TIME FOR READING PDB FILE: 0.345918
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 2.83869 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.000190663 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.195857 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 0.000980638 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.00011054 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.000375573 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.000112711 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 0.0448102 s, 3168.01 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 0.423036 s, 3168.01 MB of memory in use
Info: Startup phase 8 took 0.00762483 s, 3176.01 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.000475203 s, 3176.01 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.00561267 s, 3176.01 MB of memory in use
Info: Startup phase 11 took 0.00018981 s, 3176.01 MB of memory in use
Info: Startup phase 12 took 0.000216348 s, 3176.01 MB of memory in use
Info: Finished startup at 3.51829 s, 3176.01 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 -223230.8086 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 -342745.2672 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 -221906.7861 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 -221841.4601 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 -341073.7437 29909.1296 0.0000 0.0000 43310.7888 -222477.2332 157.5527 -265788.0220 -223107.6652 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016
ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6662 -221933.4199 144.9912 -261791.0862 -223067.7881 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262
ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8514 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 -223071.3655 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664
LDB: ============= START OF LOAD BALANCING ============== 13.0451
LDB: ============== END OF LOAD BALANCING =============== 13.0451
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 13.0456
TIMING: 20 CPU: 10.4544, 0.474474/step Wall: 10.4544, 0.474474/step, 0.0632631 hours remaining, 3217.507812 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 22054.9969 5321.8173 125.9640 -348206.1516 31862.6111 0.0000 0.0000 47960.4281 -222914.8283 174.4669 -270875.2564 -223082.7607 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459
ENERGY: 21 24039.1423 23261.1505 5329.8151 124.9653 -349366.5698 32291.6370 0.0000 0.0000 42039.3836 -222280.4760 152.9277 -264319.8596 -223063.1338 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204
ENERGY: 22 27739.0450 24128.7772 5344.8281 128.0343 -349763.5536 32625.8383 0.0000 0.0000 37948.0934 -221848.9373 138.0447 -259797.0307 -223062.3008 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 -222228.9634 150.1687 -263509.9016 -223063.4053 150.1687 -121.6533 -27.8474 921491.4634 -121.6533 -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 21778.2433 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 -347249.8435 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5349 156.5296 769.4263 319.1965 921491.4634 769.4263 319.1965
ENERGY: 27 26456.6584 17946.7065 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 393.1594 921491.4634 220.6605 393.1594
ENERGY: 28 21041.4522 17329.1339 5601.2360 173.7564 -347813.2806 33197.2135 0.0000 0.0000 47975.5933 -222494.8955 174.5220 -270470.4887 -223001.5674 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476
ENERGY: 29 15396.3270 18061.9471 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 -348790.2987 33060.9284 0.0000 0.0000 48617.0317 -222863.4084 176.8554 -271480.4401 -223014.4703 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 -261118.3010 -223012.7195 142.3686 -1451.9807 460.8912 921491.4634 -1451.9807 460.8912
ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1899 32843.5146 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6158 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667
ENERGY: 33 21814.4412 21866.1208 5662.7076 186.8472 -347503.8045 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 -274385.4541 -222873.5745 186.4753 2726.2718 368.4768 921491.4634 2726.2718 368.4768
ENERGY: 35 14939.6596 19533.2380 5664.6046 187.4826 -345707.8424 31926.7432 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5852 183.8387 3009.1611 277.1950 921491.4634 3009.1611 277.1950
ENERGY: 36 23992.4072 18619.4977 5673.2513 188.1412 -345737.5537 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 27662.2271 18555.9997 5686.0165 189.1736 -346400.2316 31489.4429 0.0000 0.0000 41035.8279 -221781.5441 149.2771 -262817.3719 -222776.0506 149.2771 189.9686 -80.8845 921491.4634 189.9686 -80.8845
ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8750 31169.4569 0.0000 0.0000 46867.8924 -222466.7559 170.4925 -269334.6483 -222782.6198 170.4925 -1003.8464 -364.7808 921491.4634 -1003.8464 -364.7808
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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: 29.412, 0.473639/step Wall: 29.412, 0.473639/step, 0.0578892 hours remaining, 3218.855469 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: 38.872, 0.473002/step Wall: 38.872, 0.473002/step, 0.0551835 hours remaining, 3219.058594 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 ============== 50.9217
LDB: Largest compute 200 load 0.429198 is 1.2% of average load 36.876343
LDB: Average compute 0.051680 is 0.1% of average load 36.876343
LDB: Partitioning computes with target load 3.687634
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.056032
LDB: ============== END OF LOAD BALANCING =============== 50.9239
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 50.9248
Info: Initial time: 4 CPUs 0.473527 s/step 5.48064 days/ns 3219.38 MB memory
TIMING: 100 CPU: 48.3216, 0.472478/step Wall: 48.3216, 0.472478/step, 0.0524975 hours remaining, 3219.378906 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 =============== 60.3581
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LDB: =============== DONE WITH MIGRATION ================ 60.3586
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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: 85.9918, 0.47002/step Wall: 85.9918, 0.47002/step, 0.0417796 hours remaining, 3220.140625 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 ============== 97.9956
LDB: Largest compute 200 load 0.424219 is 1.2% of average load 36.692205
LDB: Average compute 0.051421 is 0.1% of average load 36.692205
LDB: TIME 97.9976 LOAD: AVG 36.6922 MAX 37.637 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.48 MB
LDB: TIME 97.9997 LOAD: AVG 36.6922 MAX 37.6328 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.48 MB
LDB: ============== END OF LOAD BALANCING =============== 98.0015
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.0046
Info: Initial time: 4 CPUs 0.470642 s/step 5.44725 days/ns 3221.57 MB memory
TIMING: 200 CPU: 95.3956, 0.470188/step Wall: 95.3956, 0.470188/step, 0.0391823 hours remaining, 3221.570312 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 203 20743.8945 19130.0390 5729.2400 192.0764 -333501.9373 21215.8253 0.0000 0.0000 44059.6987 -222431.1634 160.2771 -266490.8621 -222093.6427 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: 104.846, 0.472511/step Wall: 104.846, 0.472511/step, 0.0367509 hours remaining, 3221.570312 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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: 237 20196.0057 18940.2031 5726.8243 176.7459 -333068.3182 21749.0156 0.0000 0.0000 43898.3781 -222381.1456 159.6902 -266279.5237 -222063.3602 159.6902 -172.1587 -2373.2011 921491.4634 -172.1587 -2373.2011
ENERGY: 238 19419.4413 19404.0884 5740.6977 175.0128 -333964.3148 21778.9043 0.0000 0.0000 44901.2437 -222544.9266 163.3384 -267446.1704 -222065.9774 163.3384 -987.6012 -2425.5309 921491.4634 -987.6012 -2425.5309
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TIMING: 240 CPU: 114.288, 0.47211/step Wall: 114.288, 0.47211/step, 0.0340968 hours remaining, 3221.570312 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 260 CPU: 123.721, 0.471663/step Wall: 123.721, 0.471663/step, 0.0314442 hours remaining, 3221.875000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 280 CPU: 133.141, 0.470986/step Wall: 133.141, 0.470986/step, 0.0287825 hours remaining, 3221.875000 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 ============== 145.18
LDB: Largest compute 200 load 0.521689 is 1.1% of average load 45.767155
LDB: Average compute 0.064145 is 0.1% of average load 45.767155
LDB: TIME 145.182 LOAD: AVG 45.7672 MAX 47.1757 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.07 MB
LDB: TIME 145.183 LOAD: AVG 45.7672 MAX 47.1757 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3222.07 MB
LDB: TIME 145.198 LOAD: AVG 45.7672 MAX 46.2777 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB
LDB: ============== END OF LOAD BALANCING =============== 145.199
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.201
Info: Initial time: 4 CPUs 0.47143 s/step 5.45637 days/ns 3222.07 MB memory
TIMING: 300 CPU: 142.559, 0.470911/step Wall: 142.559, 0.470911/step, 0.0261617 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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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 19421.0238 5732.7586 183.9063 -336693.8607 22505.8457 0.0000 0.0000 44871.0067 -222470.5922 163.2284 -267341.5989 -222052.4937 163.2284 -4424.6313 -2515.2222 921491.4634 -4424.6313 -2515.2222
ENERGY: 311 21459.6722 19421.2607 5732.5580 183.4896 -336798.7863 22515.0560 0.0000 0.0000 44986.9608 -222499.7891 163.6502 -267486.7499 -222053.3067 163.6502 -4795.7694 -2523.0992 921491.4634 -4795.7694 -2523.0992
ENERGY: 312 21894.2737 19475.0867 5727.0398 182.9545 -336390.8675 22507.7149 0.0000 0.0000 44171.5549 -222432.2430 160.6840 -266603.7979 -222064.5092 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746
ENERGY: 313 21935.6983 19529.7470 5717.1323 182.3602 -335633.4774 22483.0130 0.0000 0.0000 43439.9890 -222345.5376 158.0227 -265785.5266 -222050.9853 158.0227 -3324.4414 -2406.1159 921491.4634 -3324.4414 -2406.1159
ENERGY: 314 20774.0372 19507.1855 5704.6248 181.6523 -334801.1004 22445.5164 0.0000 0.0000 43813.5137 -222374.5704 159.3815 -266188.0841 -222048.2690 159.3815 -1862.2383 -2326.9766 921491.4634 -1862.2383 -2326.9766
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ENERGY: 316 18669.4292 19303.6207 5682.5271 180.0732 -334172.3643 22398.3989 0.0000 0.0000 45428.4348 -222509.8803 165.2562 -267938.3151 -222062.0707 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059
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ENERGY: 318 21109.3875 19471.3043 5677.4840 178.9393 -335675.6974 22454.1809 0.0000 0.0000 44425.4199 -222358.9814 161.6075 -266784.4014 -222048.7802 161.6075 -1378.4200 -2356.1401 921491.4634 -1378.4200 -2356.1401
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TIMING: 320 CPU: 151.769, 0.460486/step Wall: 151.769, 0.460486/step, 0.0230243 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 320 21393.3835 20196.2691 5687.3971 178.9168 -337738.1157 22532.5474 0.0000 0.0000 45250.4877 -222499.1142 164.6088 -267749.6018 -222076.2069 164.6088 -3895.6021 -2553.5001 921491.4634 -3895.6021 -2553.5001
ENERGY: 321 21615.1672 20628.0218 5693.0806 179.5146 -338181.7100 22557.3345 0.0000 0.0000 45018.7806 -222489.8108 163.7660 -267508.5914 -222064.2785 163.7660 -4609.2357 -2621.5362 921491.4634 -4609.2357 -2621.5362
ENERGY: 322 22179.0067 20957.0457 5696.1855 180.4970 -337965.9626 22565.0702 0.0000 0.0000 43989.5240 -222398.6335 160.0218 -266388.1574 -222063.6574 160.0218 -4596.8827 -2640.5012 921491.4634 -4596.8827 -2640.5012
ENERGY: 323 21976.7004 21085.8080 5695.4506 181.8003 -337194.0741 22550.8102 0.0000 0.0000 43361.4903 -222342.0143 157.7372 -265703.5046 -222061.4462 157.7372 -3808.3604 -2616.6943 921491.4634 -3808.3604 -2616.6943
ENERGY: 324 20558.5068 20952.0213 5690.8582 183.3007 -336170.3972 22520.5740 0.0000 0.0000 43857.2500 -222407.8863 159.5406 -266265.1363 -222068.7482 159.5406 -2506.6900 -2573.6931 921491.4634 -2506.6900 -2573.6931
ENERGY: 325 19096.1752 20584.7377 5683.7433 184.8442 -335297.0511 22494.0543 0.0000 0.0000 44763.3954 -222490.1010 162.8369 -267253.4964 -222060.9512 162.8369 -1264.0246 -2529.6546 921491.4634 -1264.0246 -2529.6546
ENERGY: 326 18959.6361 20052.8004 5675.9627 186.2078 -334820.0102 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 19506.2794 5669.7116 187.2139 -334851.2528 22513.0144 0.0000 0.0000 44550.7425 -222403.5089 162.0634 -266954.2514 -222059.8760 162.0634 -657.4993 -2506.5014 921491.4634 -657.4993 -2506.5014
ENERGY: 328 20934.1978 19092.0092 5666.7484 187.7399 -335303.4708 22549.7451 0.0000 0.0000 44493.2356 -222379.7948 161.8542 -266873.0303 -222061.7259 161.8542 -1393.2039 -2547.3518 921491.4634 -1393.2039 -2547.3518
ENERGY: 329 21066.6664 18910.0877 5668.0553 187.7546 -335996.4124 22586.9564 0.0000 0.0000 45124.3165 -222452.5755 164.1499 -267576.8920 -222059.3366 164.1499 -2499.2290 -2610.9952 921491.4634 -2499.2290 -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 21142.6833 18933.5042 5673.1988 187.2569 -336566.3114 22617.7578 0.0000 0.0000 45495.0146 -222516.8957 165.4984 -268011.9103 -222062.1150 165.4984 -3602.9589 -2673.3213 921491.4634 -3602.9589 -2673.3213
ENERGY: 331 21864.6854 19091.0591 5680.9136 186.3262 -336735.1747 22637.2713 0.0000 0.0000 44806.2164 -222468.7029 162.9927 -267274.9192 -222063.3972 162.9927 -4373.7647 -2707.8812 921491.4634 -4373.7647 -2707.8812
ENERGY: 332 22513.8605 19292.8540 5689.3391 185.0892 -336383.5017 22636.4042 0.0000 0.0000 43697.6287 -222368.3260 158.9600 -266065.9547 -222061.8460 158.9600 -4514.5070 -2704.7031 921491.4634 -4514.5070 -2704.7031
ENERGY: 333 21854.9974 19482.7896 5696.6505 183.7309 -335681.4579 22608.9728 0.0000 0.0000 43501.2420 -222353.0747 158.2456 -265854.3167 -222052.0751 158.2456 -3943.3087 -2666.2162 921491.4634 -3943.3087 -2666.2162
ENERGY: 334 20023.4849 19603.2613 5701.0454 182.3864 -334880.5298 22564.8640 0.0000 0.0000 44357.3054 -222448.1824 161.3597 -266805.4878 -222049.6959 161.3597 -2855.3039 -2607.1877 921491.4634 -2855.3039 -2607.1877
ENERGY: 335 18726.9583 19647.0447 5701.6423 181.1975 -334325.9453 22528.7343 0.0000 0.0000 45026.6267 -222513.7413 163.7945 -267540.3680 -222047.5431 163.7945 -1753.1271 -2542.6965 921491.4634 -1753.1271 -2542.6965
ENERGY: 336 19127.9134 19639.0994 5698.6022 180.2744 -334271.7853 22519.6995 0.0000 0.0000 44649.6651 -222456.5314 162.4232 -267106.1965 -222055.6199 162.4232 -1093.5007 -2488.8703 921491.4634 -1093.5007 -2488.8703
ENERGY: 337 20420.1634 19649.7062 5693.3319 179.7347 -334824.3557 22536.4220 0.0000 0.0000 43995.6000 -222349.3974 160.0439 -266344.9974 -222040.1023 160.0439 -1064.7185 -2460.5860 921491.4634 -1064.7185 -2460.5860
ENERGY: 338 21007.5746 19722.4643 5687.5590 179.5437 -335808.8619 22564.1942 0.0000 0.0000 44285.9175 -222361.6086 161.1000 -266647.5261 -222041.5956 161.1000 -1500.9500 -2462.8576 921491.4634 -1500.9500 -2462.8576
ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5159 22593.0215 0.0000 0.0000 45359.3481 -222474.1118 165.0048 -267833.4599 -222043.8628 165.0048 -2199.9376 -2485.1216 921491.4634 -2199.9376 -2485.1216
TIMING: 340 CPU: 160.97, 0.460048/step Wall: 160.97, 0.460048/step, 0.0204466 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 340 20898.6067 20139.5374 5681.9995 179.9655 -337821.3680 22621.7133 0.0000 0.0000 45758.5731 -222540.9724 166.4571 -268299.5456 -222070.3952 166.4571 -2966.9709 -2503.9486 921491.4634 -2966.9709 -2503.9486
ENERGY: 341 22051.8626 20407.8964 5684.3134 180.4786 -338209.1664 22646.3196 0.0000 0.0000 44797.5822 -222440.7137 162.9613 -267238.2959 -222054.5347 162.9613 -3585.3813 -2498.5443 921491.4634 -3585.3813 -2498.5443
ENERGY: 342 22895.9213 20582.1013 5689.2419 181.0293 -337942.4472 22653.2568 0.0000 0.0000 43612.4991 -222328.3975 158.6503 -265940.8966 -222054.3602 158.6503 -3711.7546 -2460.9856 921491.4634 -3711.7546 -2460.9856
ENERGY: 343 21993.5595 20596.8907 5695.1198 181.5548 -337132.3416 22633.1270 0.0000 0.0000 43686.5576 -222345.5322 158.9197 -266032.0898 -222053.2448 158.9197 -3217.8263 -2399.3477 921491.4634 -3217.8263 -2399.3477
ENERGY: 344 19898.5079 20447.2068 5699.9573 182.0106 -336095.2673 22596.5925 0.0000 0.0000 44790.9365 -222480.0557 162.9371 -267270.9922 -222071.3576 162.9371 -2338.1160 -2329.7493 921491.4634 -2338.1160 -2329.7493
ENERGY: 345 18694.7358 20199.0882 5702.3270 182.4513 -335224.1271 22568.7533 0.0000 0.0000 45351.4661 -222525.3054 164.9762 -267876.7714 -222058.0553 164.9762 -1576.2391 -2261.7960 921491.4634 -1576.2391 -2261.7960
ENERGY: 346 19350.9889 19892.9543 5701.0894 182.7368 -334783.0717 22565.1333 0.0000 0.0000 44652.5019 -222437.6671 162.4335 -267090.1690 -222056.8254 162.4335 -1239.3023 -2211.7781 921491.4634 -1239.3023 -2211.7781
ENERGY: 347 20669.8295 19583.9410 5696.3949 182.8447 -334881.4380 22581.1978 0.0000 0.0000 43831.1327 -222336.0973 159.4456 -266167.2301 -222056.9472 159.4456 -1358.8147 -2194.9212 921491.4634 -1358.8147 -2194.9212
ENERGY: 348 21062.2471 19315.9903 5689.3479 182.7918 -335425.6664 22604.2197 0.0000 0.0000 44195.9875 -222375.0820 160.7729 -266571.0696 -222064.0948 160.7729 -1766.2768 -2218.9158 921491.4634 -1766.2768 -2218.9158
ENERGY: 349 20718.9515 19143.3230 5681.9007 182.6959 -336197.3777 22630.4371 0.0000 0.0000 45349.6294 -222490.4401 164.9695 -267840.0695 -222056.3110 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 21009.3450 19066.8674 5675.7227 182.5405 -336836.8350 22661.9751 0.0000 0.0000 45710.0736 -222530.3106 166.2807 -268240.3842 -222058.0877 166.2807 -2896.5509 -2326.8868 921491.4634 -2896.5509 -2326.8868
ENERGY: 351 22235.3179 19085.8713 5672.3993 182.3761 -337072.3441 22693.2953 0.0000 0.0000 44770.4136 -222432.6705 162.8625 -267203.0841 -222058.6356 162.8625 -3254.0185 -2369.0508 921491.4634 -3254.0185 -2369.0508
ENERGY: 352 22912.9248 19180.1281 5672.7329 182.2243 -336794.7849 22708.6916 0.0000 0.0000 43795.3993 -222342.6840 159.3156 -266138.0833 -222059.3896 159.3156 -3190.0136 -2394.0290 921491.4634 -3190.0136 -2394.0290
ENERGY: 353 21825.9774 19344.0936 5676.6445 182.1014 -336147.6543 22699.4229 0.0000 0.0000 44043.1857 -222376.2289 160.2170 -266419.4146 -222047.6760 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664
ENERGY: 354 19814.0380 19544.5090 5682.7360 181.9868 -335375.1817 22676.8662 0.0000 0.0000 44983.0759 -222491.9697 163.6361 -267475.0455 -222046.2240 163.6361 -2040.9899 -2415.4742 921491.4634 -2040.9899 -2415.4742
ENERGY: 355 18879.8417 19773.7508 5689.2466 181.9196 -334823.9951 22664.4417 0.0000 0.0000 45120.2680 -222514.5268 164.1351 -267634.7948 -222044.8380 164.1351 -1600.3170 -2424.6827 921491.4634 -1600.3170 -2424.6827
ENERGY: 356 19622.4371 20015.8109 5694.4280 181.9402 -334758.7689 22674.4075 0.0000 0.0000 44153.0887 -222416.6565 160.6168 -266569.7452 -222053.0962 160.6168 -1622.0265 -2446.8266 921491.4634 -1622.0265 -2446.8266
ENERGY: 357 20687.2712 20255.1055 5697.1707 182.0215 -335288.0644 22700.2945 0.0000 0.0000 43438.0179 -222328.1830 158.0156 -265766.2009 -222042.2330 158.0156 -2061.3609 -2486.6663 921491.4634 -2061.3609 -2486.6663
ENERGY: 358 20785.4066 20424.8430 5696.9832 182.1295 -336225.9477 22730.2415 0.0000 0.0000 44019.5823 -222386.7616 160.1311 -266406.3439 -222043.9945 160.1311 -2636.8583 -2541.3593 921491.4634 -2636.8583 -2541.3593
ENERGY: 359 20493.6441 20484.4985 5694.4424 182.1894 -337270.5927 22762.0664 0.0000 0.0000 45152.8979 -222500.8540 164.2538 -267653.7518 -222046.1001 164.2538 -3161.2178 -2593.4282 921491.4634 -3161.2178 -2593.4282
TIMING: 360 CPU: 170.166, 0.459803/step Wall: 170.166, 0.459803/step, 0.0178812 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 360 21112.5811 20418.0335 5690.9152 182.1442 -338077.5502 22797.1674 0.0000 0.0000 45362.4569 -222514.2520 165.0162 -267876.7089 -222065.3873 165.0162 -3505.9502 -2622.8571 921491.4634 -3505.9502 -2622.8571
ENERGY: 361 22462.8273 20259.6927 5688.3191 181.9496 -338397.1519 22827.2217 0.0000 0.0000 44580.8522 -222396.2893 162.1729 -266977.1415 -222052.4536 162.1729 -3542.5440 -2618.5018 921491.4634 -3542.5440 -2618.5018
ENERGY: 362 22808.6000 20031.2790 5688.3204 181.6678 -338079.7606 22835.7523 0.0000 0.0000 44200.9553 -222333.1858 160.7909 -266534.1410 -222051.2753 160.7909 -3087.0694 -2583.1905 921491.4634 -3087.0694 -2583.1905
ENERGY: 363 21303.6020 19794.1188 5692.1162 181.3427 -337235.0083 22818.0649 0.0000 0.0000 45033.6627 -222412.1011 163.8201 -267445.7637 -222049.5296 163.8201 -2242.6817 -2529.7064 921491.4634 -2242.6817 -2529.7064
ENERGY: 364 19323.8975 19612.6014 5699.8913 181.0103 -336175.1992 22790.5191 0.0000 0.0000 46034.3489 -222532.9308 167.4603 -268567.2796 -222068.5913 167.4603 -1420.0424 -2476.3756 921491.4634 -1420.0424 -2476.3756
ENERGY: 365 18830.5840 19548.3420 5710.7559 180.6857 -335316.0963 22775.7828 0.0000 0.0000 45760.0888 -222509.8572 166.4626 -268269.9460 -222057.4397 166.4626 -1100.2606 -2433.4822 921491.4634 -1100.2606 -2433.4822
ENERGY: 366 19854.2638 19578.5648 5722.5903 180.3919 -334923.1923 22780.3500 0.0000 0.0000 44422.2471 -222384.7844 161.5959 -266807.0315 -222057.2772 161.5959 -1392.6926 -2417.6862 921491.4634 -1392.6926 -2417.6862
ENERGY: 367 20741.0597 19662.8834 5732.9484 180.1165 -335098.3152 22794.3492 0.0000 0.0000 43662.6184 -222324.3395 158.8326 -265986.9579 -222058.3708 158.8326 -2104.1274 -2437.9267 921491.4634 -2104.1274 -2437.9267
ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0871 22808.6650 0.0000 0.0000 44272.8406 -222417.2791 161.0524 -266690.1197 -222068.2910 161.0524 -2928.4887 -2487.3070 921491.4634 -2928.4887 -2487.3070
ENERGY: 369 20346.9677 19812.6206 5741.6370 179.5048 -336580.3305 22825.3357 0.0000 0.0000 45155.6308 -222518.6338 164.2638 -267674.2647 -222061.0999 164.2638 -3666.9891 -2542.4574 921491.4634 -3666.9891 -2542.4574
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3704 19815.7283 5738.6028 179.1429 -337296.0551 22846.3048 0.0000 0.0000 44920.4945 -222493.4114 163.4084 -267413.9059 -222062.2624 163.4084 -4081.4435 -2576.8190 921491.4634 -4081.4435 -2576.8190
ENERGY: 371 22799.2770 19758.4808 5731.5881 178.8004 -337606.4367 22861.3509 0.0000 0.0000 43904.8963 -222372.0432 159.7139 -266276.9395 -222061.9336 159.7139 -3956.1478 -2578.2817 921491.4634 -3956.1478 -2578.2817
ENERGY: 372 22964.3596 19665.2850 5722.4284 178.5955 -337391.7866 22854.0835 0.0000 0.0000 43672.6557 -222334.3789 158.8691 -266007.0346 -222060.3193 158.8691 -3189.3379 -2552.6172 921491.4634 -3189.3379 -2552.6172
ENERGY: 373 21253.1597 19603.3416 5713.4759 178.7080 -336784.3110 22822.4880 0.0000 0.0000 44782.9952 -222430.1426 162.9082 -267213.1378 -222050.3111 162.9082 -2037.0648 -2511.6656 921491.4634 -2037.0648 -2511.6656
ENERGY: 374 19285.9365 19613.0720 5706.5680 179.1985 -336019.1231 22785.5047 0.0000 0.0000 45912.3282 -222536.5153 167.0164 -268448.8434 -222048.2687 167.0164 -983.4305 -2469.0310 921491.4634 -983.4305 -2469.0310
ENERGY: 375 18893.7028 19735.2394 5703.0316 180.0533 -335443.7684 22766.6832 0.0000 0.0000 45660.9723 -222504.0858 166.1021 -268165.0581 -222047.0941 166.1021 -539.4861 -2439.8661 921491.4634 -539.4861 -2439.8661
ENERGY: 376 19884.0273 19962.1764 5703.2011 181.1433 -335321.8629 22772.8699 0.0000 0.0000 44434.3278 -222384.1172 161.6399 -266818.4450 -222050.5526 161.6399 -874.6224 -2439.6903 921491.4634 -874.6224 -2439.6903
ENERGY: 377 20646.4609 20251.1593 5706.5522 182.3248 -335763.5799 22794.3772 0.0000 0.0000 43848.2756 -222334.4299 159.5080 -266182.7055 -222041.4009 159.5080 -1819.5859 -2472.4986 921491.4634 -1819.5859 -2472.4986
ENERGY: 378 20473.8100 20495.6594 5711.4639 183.2952 -336584.2276 22821.5835 0.0000 0.0000 44474.7538 -222423.6617 161.7869 -266898.4156 -222044.3964 161.7869 -2972.9874 -2523.3499 921491.4634 -2972.9874 -2523.3499
ENERGY: 379 20419.4576 20623.8791 5716.2160 183.8420 -337495.6093 22854.5151 0.0000 0.0000 45185.6417 -222512.0579 164.3729 -267697.6996 -222047.0125 164.3729 -3997.4172 -2563.3073 921491.4634 -3997.4172 -2563.3073
TIMING: 380 CPU: 179.355, 0.459457/step Wall: 179.355, 0.459457/step, 0.0153152 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 380 21458.1129 20605.4119 5719.3306 183.8284 -338176.3451 22892.6528 0.0000 0.0000 44833.7906 -222483.2179 163.0930 -267317.0085 -222063.6478 163.0930 -4580.2701 -2564.2101 921491.4634 -4580.2701 -2564.2101
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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 ============== 191.191
LDB: Largest compute 230 load 0.526079 is 1.1% of average load 45.749366
LDB: Average compute 0.064102 is 0.1% of average load 45.749366
LDB: TIME 191.193 LOAD: AVG 45.7494 MAX 45.9908 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.07 MB
LDB: TIME 191.194 LOAD: AVG 45.7494 MAX 45.9908 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB
LDB: TIME 191.194 LOAD: AVG 45.7494 MAX 45.9908 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB
LDB: ============== END OF LOAD BALANCING =============== 191.194
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.195
Info: Benchmark time: 4 CPUs 0.459841 s/step 5.32223 days/ns 3222.07 MB memory
TIMING: 400 CPU: 188.547, 0.459615/step Wall: 188.547, 0.459615/step, 0.0127671 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 401 23053.7070 19909.1478 5715.0562 174.0724 -338477.1023 23114.9568 0.0000 0.0000 44157.6678 -222352.4942 160.6335 -266510.1621 -222050.1989 160.6335 -5384.8813 -2700.1793 921491.4634 -5384.8813 -2700.1793
ENERGY: 402 22444.0479 19835.9109 5715.8942 173.8391 -338107.6288 23109.6380 0.0000 0.0000 44436.8097 -222391.4889 161.6489 -266828.2986 -222049.2225 161.6489 -4939.3793 -2681.7024 921491.4634 -4939.3793 -2681.7024
ENERGY: 403 20784.9695 19778.4829 5715.7218 174.2695 -337239.9785 23077.8404 0.0000 0.0000 45225.5961 -222483.0983 164.5183 -267708.6944 -222046.6853 164.5183 -3613.5977 -2605.7427 921491.4634 -3613.5977 -2605.7427
ENERGY: 404 19687.5953 19735.4029 5713.8114 175.5084 -336169.1139 23038.2902 0.0000 0.0000 45313.8392 -222504.6665 164.8393 -267818.5057 -222060.2367 164.8393 -1967.0746 -2494.0437 921491.4634 -1967.0746 -2494.0437
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ENERGY: 408 19735.8471 19387.6642 5692.2152 187.5226 -335902.8218 23017.8175 0.0000 0.0000 45394.4122 -222487.3430 165.1324 -267881.7551 -222063.5309 165.1324 -920.8281 -2294.1555 921491.4634 -920.8281 -2294.1555
ENERGY: 409 20350.1187 19376.4605 5688.4775 191.1593 -336896.6845 23057.9924 0.0000 0.0000 45733.6060 -222498.8701 166.3663 -268232.4761 -222051.6702 166.3663 -2367.4918 -2346.9324 921491.4634 -2367.4918 -2346.9324
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 410 21850.5209 19470.1801 5687.6650 194.4179 -337813.1843 23106.2030 0.0000 0.0000 45077.0717 -222427.1258 163.9780 -267504.1975 -222054.6425 163.9780 -3838.6209 -2402.0239 921491.4634 -3838.6209 -2402.0239
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ENERGY: 413 21130.1418 20138.5248 5699.9334 199.7191 -337872.5316 23125.1117 0.0000 0.0000 45113.2143 -222465.8865 164.1095 -267579.1008 -222055.3449 164.1095 -3850.6269 -2398.9548 921491.4634 -3850.6269 -2398.9548
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ENERGY: 415 19745.2666 20572.1259 5708.7452 198.1487 -336456.1971 23071.1992 0.0000 0.0000 44733.2275 -222427.4841 162.7272 -267160.7116 -222049.0342 162.7272 -1174.6453 -2266.5615 921491.4634 -1174.6453 -2266.5615
ENERGY: 416 19942.3169 20661.9896 5710.0857 195.6953 -336157.5860 23063.1715 0.0000 0.0000 44200.2852 -222384.0418 160.7885 -266584.3270 -222052.9641 160.7885 -282.7614 -2224.6896 921491.4634 -282.7614 -2224.6896
ENERGY: 417 20031.3750 20631.3209 5709.0494 192.4696 -336373.1074 23072.1098 0.0000 0.0000 44338.4621 -222398.3206 161.2911 -266736.7827 -222044.6990 161.2911 -112.4554 -2227.1699 921491.4634 -112.4554 -2227.1699
ENERGY: 418 20154.6648 20457.0909 5705.5847 188.6536 -336970.7866 23098.6725 0.0000 0.0000 44915.1425 -222450.9775 163.3889 -267366.1199 -222046.7089 163.3889 -671.8546 -2269.9921 921491.4634 -671.8546 -2269.9921
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TIMING: 420 CPU: 197.709, 0.458089/step Wall: 197.709, 0.458089/step, 0.0101798 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 424 20531.3309 19270.7817 5692.6543 170.6563 -336406.2757 23140.4642 0.0000 0.0000 45151.0458 -222449.3426 164.2471 -267600.3884 -222060.4122 164.2471 -3030.1609 -2370.2033 921491.4634 -3030.1609 -2370.2033
ENERGY: 425 19942.3360 19314.5608 5697.3263 169.6876 -335607.5199 23103.7916 0.0000 0.0000 44956.0483 -222423.7692 163.5377 -267379.8176 -222050.7958 163.5377 -1980.9654 -2297.0090 921491.4634 -1980.9654 -2297.0090
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 438 19935.1533 20278.6097 5724.6884 179.3849 -336899.4577 23173.5516 0.0000 0.0000 45148.1325 -222459.9374 164.2365 -267608.0699 -222051.5669 164.2365 -1493.0944 -2145.0884 921491.4634 -1493.0944 -2145.0884
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TIMING: 440 CPU: 206.88, 0.458523/step Wall: 206.88, 0.458523/step, 0.00764204 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 447 19914.2849 19416.0208 5722.2107 191.8641 -335769.4398 23282.7456 0.0000 0.0000 44816.5088 -222425.8048 163.0301 -267242.3136 -222046.8341 163.0301 -1993.3114 -2253.0604 921491.4634 -1993.3114 -2253.0604
ENERGY: 448 20187.5921 19583.6799 5722.5764 188.5554 -336503.1797 23303.8902 0.0000 0.0000 45065.6675 -222451.2182 163.9365 -267516.8857 -222059.3477 163.9365 -2372.1878 -2303.7899 921491.4634 -2372.1878 -2303.7899
ENERGY: 449 20877.4059 19832.6986 5723.5712 184.8596 -337500.9068 23334.5920 0.0000 0.0000 45101.1679 -222446.6116 164.0657 -267547.7795 -222047.7096 164.0657 -2827.1081 -2356.1407 921491.4634 -2827.1081 -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 21754.4853 20108.1300 5724.4776 181.0897 -338419.3246 23364.6240 0.0000 0.0000 44854.3097 -222432.2083 163.1677 -267286.5179 -222048.7857 163.1677 -3116.6757 -2394.3897 921491.4634 -3116.6757 -2394.3897
ENERGY: 451 22355.5902 20357.7256 5724.7144 177.6517 -338952.0905 23381.8004 0.0000 0.0000 44542.6986 -222411.9097 162.0341 -266954.6083 -222048.8242 162.0341 -3074.2533 -2405.7798 921491.4634 -3074.2533 -2405.7798
ENERGY: 452 22246.2015 20536.0135 5723.8953 174.8859 -338927.1534 23378.0940 0.0000 0.0000 44452.9197 -222415.1435 161.7075 -266868.0632 -222059.6366 161.7075 -2659.9605 -2384.7568 921491.4634 -2659.9605 -2384.7568
ENERGY: 453 21399.8725 20641.1312 5722.2878 173.1350 -338392.7931 23354.5904 0.0000 0.0000 44683.7035 -222418.0726 162.5470 -267101.7762 -222043.5367 162.5470 -2048.3339 -2342.4668 921491.4634 -2048.3339 -2342.4668
ENERGY: 454 20248.3380 20654.1375 5720.2217 172.3637 -337567.1412 23320.6898 0.0000 0.0000 45008.1468 -222443.2438 163.7273 -267451.3906 -222041.8387 163.7273 -1453.4579 -2293.1450 921491.4634 -1453.4579 -2293.1450
ENERGY: 455 19486.7907 20584.7121 5718.4844 172.5169 -336790.6451 23290.4020 0.0000 0.0000 45086.5790 -222451.1599 164.0126 -267537.7390 -222040.8566 164.0126 -1151.8825 -2255.8572 921491.4634 -1151.8825 -2255.8572
ENERGY: 456 19493.3722 20440.6802 5717.7556 173.4248 -336350.1075 23274.9628 0.0000 0.0000 44811.4727 -222438.4392 163.0118 -267249.9119 -222055.3483 163.0118 -1305.5006 -2245.5825 921491.4634 -1305.5006 -2245.5825
ENERGY: 457 20047.4929 20251.9436 5718.5580 174.9241 -336395.8164 23277.8271 0.0000 0.0000 44521.8706 -222403.1999 161.9583 -266925.0706 -222049.4130 161.9583 -1906.4167 -2263.5015 921491.4634 -1906.4167 -2263.5015
ENERGY: 458 20585.8434 20019.2725 5720.7061 176.6081 -336835.0957 23294.7169 0.0000 0.0000 44632.7891 -222405.1596 162.3618 -267037.9487 -222051.2819 162.3618 -2684.6989 -2301.0429 921491.4634 -2684.6989 -2301.0429
ENERGY: 459 20903.4945 19784.9692 5724.0021 178.1985 -337468.1640 23318.6979 0.0000 0.0000 45113.9369 -222444.8650 164.1121 -267558.8019 -222053.1408 164.1121 -3350.5833 -2341.5798 921491.4634 -3350.5833 -2341.5798
TIMING: 460 CPU: 216.055, 0.458771/step Wall: 216.055, 0.458771/step, 0.00509745 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6139 19597.9065 5728.0971 179.4910 -338014.3764 23341.7998 0.0000 0.0000 45423.8567 -222480.6114 165.2395 -267904.4681 -222064.6833 165.2395 -3669.8203 -2365.2414 921491.4634 -3669.8203 -2365.2414
ENERGY: 461 21862.8764 19507.1077 5732.5753 180.4333 -338251.6212 23355.3931 0.0000 0.0000 45154.6139 -222458.6217 164.2601 -267613.2355 -222058.0504 164.2601 -3556.1667 -2361.1801 921491.4634 -3556.1667 -2361.1801
ENERGY: 462 22264.2256 19487.8110 5736.4822 180.9531 -337988.7166 23351.1082 0.0000 0.0000 44559.9292 -222408.2072 162.0968 -266968.1364 -222056.7211 162.0968 -2954.8202 -2323.4252 921491.4634 -2954.8202 -2323.4252
ENERGY: 463 21821.1791 19513.9016 5738.9361 181.1160 -337284.1024 23326.9474 0.0000 0.0000 44313.4572 -222388.5650 161.2002 -266702.0222 -222054.6239 161.2002 -2012.4425 -2264.0779 921491.4634 -2012.4425 -2264.0779
ENERGY: 464 20535.2460 19559.9272 5739.2518 181.0096 -336389.3835 23291.1938 0.0000 0.0000 44654.0268 -222428.7283 162.4391 -267082.7551 -222058.5727 162.4391 -1050.9228 -2205.5270 921491.4634 -1050.9228 -2205.5270
ENERGY: 465 19322.7827 19631.8854 5737.2899 180.7155 -335701.1528 23259.7388 0.0000 0.0000 45094.5688 -222474.1717 164.0416 -267568.7406 -222052.9386 164.0416 -512.3348 -2174.4009 921491.4634 -512.3348 -2174.4009
ENERGY: 466 19088.4511 19708.3581 5733.2107 180.2808 -335443.7719 23245.0600 0.0000 0.0000 45020.7908 -222467.6204 163.7733 -267488.4112 -222052.9783 163.7733 -630.3315 -2182.6711 921491.4634 -630.3315 -2182.6711
ENERGY: 467 19841.8069 19783.1742 5727.6704 179.7757 -335721.0944 23249.4526 0.0000 0.0000 44523.6666 -222415.5480 161.9649 -266939.2146 -222054.3493 161.9649 -1393.6031 -2232.5925 921491.4634 -1393.6031 -2232.5925
ENERGY: 468 20761.8480 19845.4942 5721.5089 179.2779 -336451.5656 23265.8122 0.0000 0.0000 44291.6587 -222385.9658 161.1209 -266677.6244 -222056.3586 161.1209 -2508.6714 -2314.1340 921491.4634 -2508.6714 -2314.1340
ENERGY: 469 21236.3014 19910.2022 5715.6824 178.8504 -337458.3193 23284.3958 0.0000 0.0000 44720.3204 -222412.5667 162.6802 -267132.8871 -222046.0745 162.6802 -3596.7406 -2405.7973 921491.4634 -3596.7406 -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 21411.1731 19972.8934 5710.9491 178.5947 -338383.2501 23297.0669 0.0000 0.0000 45346.4576 -222466.1151 164.9579 -267812.5727 -222047.6083 164.9579 -4259.6996 -2477.6832 921491.4634 -4259.6996 -2477.6832
ENERGY: 471 21732.8679 20054.6835 5707.9626 178.5890 -338913.2447 23297.5082 0.0000 0.0000 45471.3369 -222470.2965 165.4122 -267941.6334 -222047.5354 165.4122 -4290.5684 -2504.3176 921491.4634 -4290.5684 -2504.3176
ENERGY: 472 22081.2362 20161.5551 5707.0091 178.9047 -338870.6766 23279.4489 0.0000 0.0000 45028.5301 -222433.9927 163.8014 -267462.5227 -222059.5055 163.8014 -3659.7362 -2479.9185 921491.4634 -3659.7362 -2479.9185
ENERGY: 473 21866.1362 20289.3425 5707.9843 179.6165 -338307.7192 23240.7361 0.0000 0.0000 44634.5179 -222389.3856 162.3681 -267023.9036 -222043.8537 162.3681 -2556.3618 -2408.1659 921491.4634 -2556.3618 -2408.1659
ENERGY: 474 20842.9703 20372.0985 5710.2160 180.7466 -337438.4554 23189.2347 0.0000 0.0000 44733.2313 -222409.9579 162.7272 -267143.1892 -222041.2617 162.7272 -1295.5526 -2316.2730 921491.4634 -1295.5526 -2316.2730
ENERGY: 475 19674.2080 20371.7674 5712.9876 182.2512 -336604.2315 23142.3816 0.0000 0.0000 45070.2144 -222450.4214 163.9531 -267520.6357 -222039.4527 163.9531 -344.6451 -2232.2127 921491.4634 -344.6451 -2232.2127
ENERGY: 476 19235.7862 20282.0274 5715.7683 184.0125 -336100.0905 23115.8465 0.0000 0.0000 45106.0638 -222460.5858 164.0835 -267566.6495 -222053.6134 164.0835 -92.4050 -2183.0654 921491.4634 -92.4050 -2183.0654
ENERGY: 477 19704.7250 20145.9814 5718.4976 185.9230 -336101.8792 23114.2938 0.0000 0.0000 44812.3213 -222420.1371 163.0149 -267232.4584 -222044.8408 163.0149 -667.4947 -2171.8230 921491.4634 -667.4947 -2171.8230
ENERGY: 478 20493.4776 19974.7639 5721.0254 187.7262 -336537.4039 23131.2459 0.0000 0.0000 44627.0338 -222402.1311 162.3409 -267029.1649 -222047.4103 162.3409 -1807.1605 -2198.7957 921491.4634 -1807.1605 -2198.7957
ENERGY: 479 21125.3058 19793.3957 5723.3295 189.2099 -337215.5841 23156.6770 0.0000 0.0000 44802.1583 -222425.5079 162.9779 -267227.6662 -222050.5456 162.9779 -3089.8517 -2246.7919 921491.4634 -3089.8517 -2246.7919
TIMING: 480 CPU: 225.227, 0.458617/step Wall: 225.227, 0.458617/step, 0.00254787 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0328 19623.1965 5725.3111 190.1900 -337854.6789 23181.5117 0.0000 0.0000 45051.6819 -222458.7549 163.8856 -267510.4368 -222064.6208 163.8856 -4077.7328 -2291.4893 921491.4634 -4077.7328 -2291.4893
ENERGY: 481 22092.4855 19510.0434 5727.0952 190.6351 -338199.2484 23196.7958 0.0000 0.0000 45041.3373 -222440.8562 163.8480 -267482.1934 -222052.5264 163.8480 -4466.2395 -2305.6734 921491.4634 -4466.2395 -2305.6734
ENERGY: 482 22186.3467 19466.6794 5728.4964 190.3598 -338044.5421 23192.7473 0.0000 0.0000 44865.8526 -222414.0599 163.2096 -267279.9125 -222051.4111 163.2096 -4059.3099 -2278.0616 921491.4634 -4059.3099 -2278.0616
ENERGY: 483 21553.1412 19511.5745 5729.5660 189.3227 -337426.2187 23165.8739 0.0000 0.0000 44861.8976 -222414.8429 163.1953 -267276.7405 -222048.7671 163.1953 -2964.1723 -2216.4117 921491.4634 -2964.1723 -2216.4117
ENERGY: 484 20460.8924 19631.1939 5730.2465 187.5455 -336590.8880 23126.1350 0.0000 0.0000 45003.6038 -222451.2709 163.7107 -267454.8747 -222059.8734 163.7107 -1565.2423 -2143.1848 921491.4634 -1565.2423 -2143.1848
ENERGY: 485 19688.7720 19800.2991 5730.5256 185.2458 -335902.5861 23092.8469 0.0000 0.0000 44955.5730 -222449.3238 163.5360 -267404.8968 -222045.9598 163.5360 -422.1568 -2086.8734 921491.4634 -422.1568 -2086.8734
ENERGY: 486 19602.5426 19954.8176 5729.7198 182.4662 -335612.3563 23080.3806 0.0000 0.0000 44645.9121 -222416.5174 162.4096 -267062.4295 -222044.6753 162.4096 87.3182 -2070.0981 921491.4634 87.3182 -2070.0981
ENERGY: 487 19881.0925 20072.0212 5727.4348 179.4360 -335846.4477 23091.0542 0.0000 0.0000 44503.3498 -222392.0592 161.8910 -266895.4090 -222045.2399 161.8910 -192.2346 -2106.8839 921491.4634 -192.2346 -2106.8839
ENERGY: 488 20125.2098 20156.1361 5723.5441 176.4338 -336552.5452 23118.8615 0.0000 0.0000 44827.0562 -222425.3037 163.0685 -267252.3599 -222057.1935 163.0685 -1145.7534 -2194.6680 921491.4634 -1145.7534 -2194.6680
ENERGY: 489 20526.8872 20236.4609 5718.5749 173.8639 -337540.4656 23156.7308 0.0000 0.0000 45266.1009 -222461.8469 164.6656 -267727.9479 -222045.6082 164.6656 -2511.2405 -2316.7067 921491.4634 -2511.2405 -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 21410.7492 20292.9022 5712.8912 171.8438 -338458.1363 23196.4875 0.0000 0.0000 45213.5634 -222459.6990 164.4745 -267673.2623 -222048.2204 164.4745 -3823.4039 -2437.4155 921491.4634 -3823.4039 -2437.4155
ENERGY: 491 22430.4642 20312.1361 5707.3795 170.5404 -338984.5795 23226.0935 0.0000 0.0000 44733.0094 -222404.9565 162.7264 -267137.9658 -222049.4634 162.7264 -4629.6935 -2524.6215 921491.4634 -4629.6935 -2524.6215
ENERGY: 492 22612.9548 20289.6812 5702.9945 170.0208 -338937.5817 23232.7203 0.0000 0.0000 44542.1955 -222387.0148 162.0323 -266929.2102 -222060.3857 162.0323 -4606.8525 -2557.4730 921491.4634 -4606.8525 -2557.4730
ENERGY: 493 21558.2188 20260.7376 5700.7779 170.3200 -338358.0633 23214.0534 0.0000 0.0000 45033.8233 -222420.1323 163.8207 -267453.9556 -222046.5897 163.8207 -3796.3820 -2540.0997 921491.4634 -3796.3820 -2540.0997
ENERGY: 494 20068.3366 20225.0264 5700.9806 171.2193 -337454.3833 23183.0792 0.0000 0.0000 45622.2477 -222483.4936 165.9612 -268105.7413 -222044.0864 165.9612 -2500.8993 -2482.1069 921491.4634 -2500.8993 -2482.1069
ENERGY: 495 19383.2463 20186.8304 5703.5926 172.5416 -336566.9882 23159.4621 0.0000 0.0000 45484.1230 -222477.1922 165.4587 -267961.3152 -222041.5560 165.4587 -1249.6837 -2407.3056 921491.4634 -1249.6837 -2407.3056
ENERGY: 496 19722.4833 20130.6475 5708.0350 174.0933 -335998.7151 23154.2632 0.0000 0.0000 44699.5269 -222409.6659 162.6046 -267109.1928 -222049.0669 162.6046 -478.8999 -2343.4752 921491.4634 -478.8999 -2343.4752
ENERGY: 497 20212.6665 20059.9178 5713.4613 175.7242 -335952.5037 23166.3541 0.0000 0.0000 44261.0287 -222363.3510 161.0095 -266624.3797 -222042.7500 161.0095 -421.0234 -2316.7930 921491.4634 -421.0234 -2316.7930
ENERGY: 498 20182.0162 19957.1217 5718.5597 177.2604 -336366.4927 23189.3581 0.0000 0.0000 44728.2533 -222413.9233 162.7091 -267142.1766 -222044.5219 162.7091 -993.4681 -2331.6474 921491.4634 -993.4681 -2331.6474
ENERGY: 499 20158.0677 19847.7309 5722.4090 178.6361 -337058.4817 23219.2400 0.0000 0.0000 45439.2641 -222493.1339 165.2956 -267932.3980 -222047.2062 165.2956 -2020.8689 -2376.3392 921491.4634 -2020.8689 -2376.3392
Info: Benchmark time: 4 CPUs 0.457776 s/step 5.29833 days/ns 3222.07 MB memory
TIMING: 500 CPU: 234.325, 0.454888/step Wall: 234.325, 0.454888/step, 0 hours remaining, 3222.074219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 500 20974.8937 19756.6584 5724.4523 179.8271 -337741.4185 23251.1005 0.0000 0.0000 45359.0774 -222495.4090 165.0039 -267854.4864 -222061.0909 165.0039 -3197.5168 -2425.4142 921491.4634 -3197.5168 -2425.4142
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, 3227.168 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3227.168 MB of memory in use
====================================================
WallClock: 237.852966 CPUTime: 237.852966 Memory: 3227.167969 MB
[Partition 0][Node 0] End of program
Application 287075 resources: utime ~940s, stime ~13s, Rss ~126424, inblocks ~66494, outblocks ~71264
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson8449442687138538123.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}
