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
158107.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 0.00572897 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/2016-04-04T09:57:02.036333/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: 1.54296
Info: TIME FOR READING PDB FILE: 0.390151
Info:
Info: ****************************
Info: STRUCTURE SUMMARY:
Info: 92224 ATOMS
Info: 70660 BONDS
Info: 74136 ANGLES
Info: 74130 DIHEDRALS
Info: 1402 IMPROPERS
Info: 0 CROSSTERMS
Info: 0 EXCLUSIONS
Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE)
Info: 276669 DEGREES OF FREEDOM
Info: 32992 HYDROGEN GROUPS
Info: 4 ATOMS IN LARGEST HYDROGEN GROUP
Info: 32992 MIGRATION GROUPS
Info: 4 ATOMS IN LARGEST MIGRATION GROUP
Info: TOTAL MASS = 553785 amu
Info: TOTAL CHARGE = -14 e
Info: MASS DENSITY = 0.997951 g/cm^3
Info: ATOM DENSITY = 0.100081 atoms/A^3
Info: *****************************
Info:
Info: Entering startup at 3.07091 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.00018005 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.197139 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 0.00097827 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.000109191 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.000380229 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.000103737 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 0.044654 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 0.422879 s, 3167.95 MB of memory in use
Info: Startup phase 8 took 0.00762115 s, 3175.95 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.000485869 s, 3175.95 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.00559232 s, 3175.95 MB of memory in use
Info: Startup phase 11 took 0.000189211 s, 3175.95 MB of memory in use
Info: Startup phase 12 took 0.000222469 s, 3175.95 MB of memory in use
Info: Finished startup at 3.75144 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 -221790.4530 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 -223162.5382 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 -223172.5613 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187
ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5482 28408.4744 0.0000 0.0000 38364.5171 -221841.4601 139.5596 -260205.9772 -223110.9487 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511
ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4721 28840.3575 0.0000 0.0000 43120.5707 -222527.8873 156.8608 -265648.4580 -223112.7584 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064
ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9010 29330.1986 0.0000 0.0000 46274.3874 -222871.0550 168.3335 -269145.4424 -223114.1847 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 -265788.0222 -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 -221933.4201 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 -264473.8517 -223068.8515 153.9085 -264.8020 -408.6301 921491.4634 -264.8020 -408.6301
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 ============== 13.2886
LDB: ============== END OF LOAD BALANCING =============== 13.2887
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 13.2891
TIMING: 20 CPU: 10.4654, 0.475023/step Wall: 10.4654, 0.475023/step, 0.0633365 hours remaining, 3217.484375 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 -348206.1516 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 5329.8150 124.9653 -349366.5698 32291.6370 0.0000 0.0000 42039.3836 -222280.4759 152.9277 -264319.8596 -223063.1337 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204
ENERGY: 22 27739.0451 24128.7772 5344.8281 128.0343 -349763.5536 32625.8383 0.0000 0.0000 37948.0934 -221848.9372 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 -349332.6447 32798.0362 0.0000 0.0000 41280.9383 -222228.9634 150.1687 -263509.9016 -223063.4053 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 -222873.9443 171.4986 -270018.4014 -223056.8662 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533
ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2602 32989.6205 0.0000 0.0000 47486.3028 -222816.2123 172.7421 -270302.5151 -223053.2179 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279
ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8435 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5348 156.5296 769.4264 319.1966 921491.4634 769.4264 319.1966
ENERGY: 27 26456.6583 17946.7066 5557.4986 167.2901 -347403.8184 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1656 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595
ENERGY: 28 21041.4521 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 15396.3271 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 -116.7881 392.2540 921491.4634 -116.7881 392.2540
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2988 33060.9284 0.0000 0.0000 48617.0317 -222863.4083 176.8554 -271480.4400 -223014.4702 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193
ENERGY: 31 27694.5952 21259.1820 5664.2790 184.9293 -348929.5885 33008.3021 0.0000 0.0000 39136.7131 -221981.5878 142.3686 -261118.3009 -223012.7195 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912
ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1901 32843.5147 0.0000 0.0000 35956.7802 -221661.4159 130.8009 -257618.1961 -222879.6160 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667
ENERGY: 33 21814.4413 21866.1208 5662.7076 186.8472 -347503.8047 32533.7071 0.0000 0.0000 43073.5125 -222366.4682 156.6896 -265439.9807 -222875.1215 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050
ENERGY: 34 13147.3107 20822.2764 5661.3995 187.1344 -346393.9752 32190.4000 0.0000 0.0000 51261.5111 -223123.9431 186.4753 -274385.4542 -222873.5746 186.4753 2726.2719 368.4769 921491.4634 2726.2719 368.4769
ENERGY: 35 14939.6595 19533.2380 5664.6046 187.4826 -345707.8425 31926.7433 0.0000 0.0000 50536.7216 -222919.3929 183.8387 -273456.1145 -222870.5854 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950
ENERGY: 36 23992.4070 18619.4977 5673.2513 188.1412 -345737.5536 31727.7259 0.0000 0.0000 43465.0627 -222071.4678 158.1140 -265536.5305 -222792.6598 158.1140 1784.3269 140.1452 921491.4634 1784.3269 140.1452
ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2316 31489.4429 0.0000 0.0000 41035.8278 -221781.5442 149.2771 -262817.3719 -222776.0507 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 -222466.7560 170.4925 -269334.6483 -222782.6199 170.4925 -1003.8463 -364.7808 921491.4634 -1003.8463 -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: 29.4404, 0.474116/step Wall: 29.4404, 0.474116/step, 0.0579476 hours remaining, 3218.781250 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: 38.9111, 0.473531/step Wall: 38.9111, 0.473531/step, 0.0552453 hours remaining, 3218.933594 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 ============== 51.2049
LDB: Largest compute 200 load 0.431239 is 1.2% of average load 36.786816
LDB: Average compute 0.051555 is 0.1% of average load 36.786816
LDB: Partitioning computes with target load 3.678682
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055512
LDB: ============== END OF LOAD BALANCING =============== 51.2071
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 51.208
Info: Initial time: 4 CPUs 0.474043 s/step 5.48661 days/ns 3219.37 MB memory
TIMING: 100 CPU: 48.373, 0.473098/step Wall: 48.373, 0.473098/step, 0.0525664 hours remaining, 3219.371094 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
ENERGY: 100 23587.3020 20475.3728 5773.0376 205.1509 -335896.4623 22125.7987 0.0000 0.0000 41455.8050 -222273.9952 150.8048 -263729.8003 -222326.1727 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880
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LDB: ============== END OF LOAD BALANCING =============== 60.6513
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 60.6517
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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: 86.0815, 0.470538/step Wall: 86.0815, 0.470538/step, 0.0418256 hours remaining, 3220.031250 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 ============== 98.3343
LDB: Largest compute 200 load 0.426986 is 1.2% of average load 36.605199
LDB: Average compute 0.051295 is 0.1% of average load 36.605199
LDB: TIME 98.3362 LOAD: AVG 36.6052 MAX 37.6824 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.41 MB
LDB: TIME 98.3383 LOAD: AVG 36.6052 MAX 37.5322 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.41 MB
LDB: ============== END OF LOAD BALANCING =============== 98.3401
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.3432
Info: Initial time: 4 CPUs 0.471214 s/step 5.45387 days/ns 3221.07 MB memory
TIMING: 200 CPU: 95.5042, 0.471137/step Wall: 95.5042, 0.471137/step, 0.0392614 hours remaining, 3221.066406 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: 202 23622.8116 18850.8450 5722.5980 192.1474 -334305.3006 21243.2752 0.0000 0.0000 42432.5587 -222241.0647 154.3580 -264673.6234 -222096.8291 154.3580 -3005.0518 -2588.0013 921491.4634 -3005.0518 -2588.0013
ENERGY: 203 20743.8944 19130.0391 5729.2400 192.0764 -333501.9372 21215.8254 0.0000 0.0000 44059.6985 -222431.1634 160.2771 -266490.8619 -222093.6427 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: 213 20150.2160 19524.5247 5720.1722 175.9508 -334874.6442 21380.5552 0.0000 0.0000 45418.7805 -222504.4449 165.2210 -267923.2253 -222097.3836 165.2210 -2174.3117 -2725.0841 921491.4634 -2174.3117 -2725.0841
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ENERGY: 216 20973.4717 19522.5062 5756.9571 180.1770 -332560.1062 21436.4836 0.0000 0.0000 42442.1787 -222248.3320 154.3930 -264690.5106 -222073.6158 154.3930 420.9901 -2541.5429 921491.4634 420.9901 -2541.5429
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TIMING: 220 CPU: 104.928, 0.471204/step Wall: 104.928, 0.471204/step, 0.0366492 hours remaining, 3221.066406 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 23735.1223 19085.7308 5717.7679 191.2894 -335388.9915 21700.3077 0.0000 0.0000 42702.0389 -222256.7346 155.3383 -264958.7735 -222075.6641 155.3383 -5368.7278 -2838.7016 921491.4634 -5368.7278 -2838.7016
ENERGY: 223 20286.4335 19110.8426 5708.3528 191.5579 -334633.3914 21665.5242 0.0000 0.0000 45168.7531 -222501.9272 164.3115 -267670.6803 -222072.2460 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
ENERGY: 230 21999.2456 20926.2536 5717.1889 185.9786 -336838.6563 21834.6450 0.0000 0.0000 43751.0551 -222424.2895 159.1543 -266175.3446 -222088.6910 159.1543 -4902.3780 -2766.0557 921491.4634 -4902.3780 -2766.0557
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ENERGY: 233 20035.6404 19318.2042 5703.4910 182.6157 -334889.2831 21760.7376 0.0000 0.0000 45350.0987 -222538.4954 164.9712 -267888.5941 -222089.6823 164.9712 -3899.2116 -2646.7386 921491.4634 -3899.2116 -2646.7386
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ENERGY: 236 20566.0776 18629.1001 5714.2865 178.3391 -332585.8846 21721.5012 0.0000 0.0000 43477.4013 -222299.1788 158.1588 -265776.5800 -222073.0119 158.1588 -108.6481 -2371.7043 921491.4634 -108.6481 -2371.7043
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 -222063.3605 159.6902 -172.1587 -2373.2011 921491.4634 -172.1587 -2373.2011
ENERGY: 238 19419.4413 19404.0885 5740.6977 175.0128 -333964.3152 21778.9044 0.0000 0.0000 44901.2437 -222544.9270 163.3384 -267446.1707 -222065.9778 163.3384 -987.6013 -2425.5309 921491.4634 -987.6013 -2425.5309
ENERGY: 239 20428.8616 19846.5440 5752.8836 173.1946 -334966.8379 21816.7509 0.0000 0.0000 44416.4634 -222532.1397 161.5749 -266948.6031 -222068.9825 161.5749 -2385.1781 -2499.0795 921491.4634 -2385.1781 -2499.0795
TIMING: 240 CPU: 114.344, 0.470783/step Wall: 114.344, 0.470783/step, 0.034001 hours remaining, 3221.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 240 22861.0420 20119.9136 5760.6910 171.4213 -335766.3626 21854.4253 0.0000 0.0000 42641.4776 -222357.3919 155.1180 -264998.8694 -222074.0952 155.1180 -3844.9085 -2568.3896 921491.4634 -3844.9085 -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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TIMING: 260 CPU: 123.75, 0.470296/step Wall: 123.75, 0.470296/step, 0.0313531 hours remaining, 3221.371094 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: 280 CPU: 133.145, 0.469772/step Wall: 133.145, 0.469772/step, 0.0287083 hours remaining, 3221.371094 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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LDB: ============= START OF LOAD BALANCING ============== 145.398
LDB: Largest compute 200 load 0.519206 is 1.1% of average load 45.665590
LDB: Average compute 0.063988 is 0.1% of average load 45.665590
LDB: TIME 145.4 LOAD: AVG 45.6656 MAX 47.0548 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.73 MB
LDB: TIME 145.401 LOAD: AVG 45.6656 MAX 47.0548 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3221.73 MB
LDB: TIME 145.416 LOAD: AVG 45.6656 MAX 46.1869 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.73 MB
LDB: ============== END OF LOAD BALANCING =============== 145.417
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.419
Info: Initial time: 4 CPUs 0.470209 s/step 5.44224 days/ns 3221.73 MB memory
TIMING: 300 CPU: 142.546, 0.470029/step Wall: 142.546, 0.470029/step, 0.0261127 hours remaining, 3221.726562 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 21508.7274 19421.0237 5732.7586 183.9063 -336693.8606 22505.8454 0.0000 0.0000 44871.0065 -222470.5925 163.2284 -267341.5991 -222052.4940 163.2284 -4424.6315 -2515.2222 921491.4634 -4424.6315 -2515.2222
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ENERGY: 312 21894.2737 19475.0867 5727.0397 182.9545 -336390.8678 22507.7147 0.0000 0.0000 44171.5548 -222432.2435 160.6840 -266603.7984 -222064.5097 160.6840 -4390.5735 -2479.7747 921491.4634 -4390.5735 -2479.7747
ENERGY: 313 21935.6982 19529.7471 5717.1322 182.3602 -335633.4776 22483.0128 0.0000 0.0000 43439.9889 -222345.5382 158.0227 -265785.5271 -222050.9859 158.0227 -3324.4414 -2406.1160 921491.4634 -3324.4414 -2406.1160
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ENERGY: 316 18669.4293 19303.6210 5682.5271 180.0732 -334172.3646 22398.3987 0.0000 0.0000 45428.4345 -222509.8808 165.2562 -267938.3152 -222062.0712 165.2562 64.5861 -2251.8060 921491.4634 64.5861 -2251.8060
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ENERGY: 318 21109.3874 19471.3046 5677.4840 178.9393 -335675.6977 22454.1807 0.0000 0.0000 44425.4198 -222358.9819 161.6075 -266784.4018 -222048.7807 161.6075 -1378.4201 -2356.1402 921491.4634 -1378.4201 -2356.1402
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TIMING: 320 CPU: 151.763, 0.460836/step Wall: 151.763, 0.460836/step, 0.0230418 hours remaining, 3221.726562 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 21393.3837 20196.2691 5687.3971 178.9168 -337738.1160 22532.5473 0.0000 0.0000 45250.4874 -222499.1147 164.6088 -267749.6021 -222076.2074 164.6088 -3895.6023 -2553.5002 921491.4634 -3895.6023 -2553.5002
ENERGY: 321 21615.1674 20628.0217 5693.0806 179.5146 -338181.7102 22557.3344 0.0000 0.0000 45018.7803 -222489.8113 163.7659 -267508.5916 -222064.2790 163.7659 -4609.2359 -2621.5363 921491.4634 -4609.2359 -2621.5363
ENERGY: 322 22179.0068 20957.0455 5696.1855 180.4970 -337965.9627 22565.0701 0.0000 0.0000 43989.5238 -222398.6340 160.0218 -266388.1578 -222063.6579 160.0218 -4596.8829 -2640.5013 921491.4634 -4596.8829 -2640.5013
ENERGY: 323 21976.7003 21085.8078 5695.4506 181.8003 -337194.0741 22550.8101 0.0000 0.0000 43361.4902 -222342.0149 157.7372 -265703.5050 -222061.4468 157.7372 -3808.3605 -2616.6944 921491.4634 -3808.3605 -2616.6944
ENERGY: 324 20558.5067 20952.0211 5690.8581 183.3007 -336170.3969 22520.5739 0.0000 0.0000 43857.2497 -222407.8866 159.5406 -266265.1363 -222068.7485 159.5406 -2506.6899 -2573.6931 921491.4634 -2506.6899 -2573.6931
ENERGY: 325 19096.1753 20584.7376 5683.7433 184.8442 -335297.0507 22494.0542 0.0000 0.0000 44763.3949 -222490.1013 162.8369 -267253.4962 -222060.9515 162.8369 -1264.0245 -2529.6546 921491.4634 -1264.0245 -2529.6546
ENERGY: 326 18959.6362 20052.8003 5675.9627 186.2078 -334820.0098 22490.4167 0.0000 0.0000 44971.8217 -222483.1645 163.5951 -267454.9862 -222059.6111 163.5951 -572.2142 -2503.0558 921491.4634 -572.2142 -2503.0558
ENERGY: 327 20020.7820 19506.2793 5669.7116 187.2139 -334851.2525 22513.0144 0.0000 0.0000 44550.7421 -222403.5092 162.0634 -266954.2513 -222059.8763 162.0634 -657.4992 -2506.5014 921491.4634 -657.4992 -2506.5014
ENERGY: 328 20934.1977 19092.0091 5666.7484 187.7399 -335303.4706 22549.7451 0.0000 0.0000 44493.2353 -222379.7951 161.8542 -266873.0304 -222061.7262 161.8542 -1393.2038 -2547.3518 921491.4634 -1393.2038 -2547.3518
ENERGY: 329 21066.6664 18910.0876 5668.0553 187.7546 -335996.4123 22586.9564 0.0000 0.0000 45124.3162 -222452.5758 164.1499 -267576.8920 -222059.3369 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 21142.6835 18933.5042 5673.1988 187.2569 -336566.3114 22617.7578 0.0000 0.0000 45495.0142 -222516.8960 165.4984 -268011.9102 -222062.1154 165.4984 -3602.9589 -2673.3212 921491.4634 -3602.9589 -2673.3212
ENERGY: 331 21864.6855 19091.0591 5680.9136 186.3262 -336735.1749 22637.2713 0.0000 0.0000 44806.2160 -222468.7032 162.9927 -267274.9192 -222063.3975 162.9927 -4373.7648 -2707.8811 921491.4634 -4373.7648 -2707.8811
ENERGY: 332 22513.8605 19292.8541 5689.3391 185.0893 -336383.5021 22636.4042 0.0000 0.0000 43697.6284 -222368.3265 158.9600 -266065.9549 -222061.8465 158.9600 -4514.5071 -2704.7031 921491.4634 -4514.5071 -2704.7031
ENERGY: 333 21854.9973 19482.7898 5696.6505 183.7309 -335681.4583 22608.9728 0.0000 0.0000 43501.2418 -222353.0752 158.2456 -265854.3170 -222052.0757 158.2456 -3943.3087 -2666.2162 921491.4634 -3943.3087 -2666.2162
ENERGY: 334 20023.4849 19603.2616 5701.0454 182.3864 -334880.5303 22564.8641 0.0000 0.0000 44357.3051 -222448.1829 161.3597 -266805.4880 -222049.6964 161.3597 -2855.3039 -2607.1877 921491.4634 -2855.3039 -2607.1877
ENERGY: 335 18726.9584 19647.0450 5701.6423 181.1975 -334325.9458 22528.7344 0.0000 0.0000 45026.6263 -222513.7418 163.7945 -267540.3681 -222047.5436 163.7945 -1753.1270 -2542.6965 921491.4634 -1753.1270 -2542.6965
ENERGY: 336 19127.9135 19639.0996 5698.6021 180.2744 -334271.7859 22519.6996 0.0000 0.0000 44649.6647 -222456.5319 162.4232 -267106.1966 -222055.6205 162.4232 -1093.5006 -2488.8703 921491.4634 -1093.5006 -2488.8703
ENERGY: 337 20420.1634 19649.7064 5693.3319 179.7347 -334824.3562 22536.4221 0.0000 0.0000 43995.5998 -222349.3979 160.0439 -266344.9978 -222040.1028 160.0439 -1064.7184 -2460.5860 921491.4634 -1064.7184 -2460.5860
ENERGY: 338 21007.5746 19722.4643 5687.5590 179.5437 -335808.8624 22564.1942 0.0000 0.0000 44285.9174 -222361.6092 161.1000 -266647.5265 -222041.5961 161.1000 -1500.9499 -2462.8576 921491.4634 -1500.9499 -2462.8576
ENERGY: 339 20742.6011 19892.4865 5683.2969 179.6501 -336924.5163 22593.0216 0.0000 0.0000 45359.3480 -222474.1123 165.0048 -267833.4602 -222043.8633 165.0048 -2199.9376 -2485.1216 921491.4634 -2199.9376 -2485.1216
TIMING: 340 CPU: 160.972, 0.460493/step Wall: 160.972, 0.460493/step, 0.0204664 hours remaining, 3221.726562 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 20139.5372 5681.9995 179.9655 -337821.3683 22621.7134 0.0000 0.0000 45758.5729 -222540.9729 166.4571 -268299.5458 -222070.3957 166.4571 -2966.9709 -2503.9485 921491.4634 -2966.9709 -2503.9485
ENERGY: 341 22051.8627 20407.8962 5684.3134 180.4786 -338209.1666 22646.3196 0.0000 0.0000 44797.5819 -222440.7142 162.9613 -267238.2961 -222054.5352 162.9613 -3585.3814 -2498.5443 921491.4634 -3585.3814 -2498.5443
ENERGY: 342 22895.9213 20582.1011 5689.2419 181.0293 -337942.4474 22653.2569 0.0000 0.0000 43612.4989 -222328.3980 158.6503 -265940.8969 -222054.3607 158.6503 -3711.7547 -2460.9856 921491.4634 -3711.7547 -2460.9856
ENERGY: 343 21993.5594 20596.8906 5695.1198 181.5548 -337132.3417 22633.1270 0.0000 0.0000 43686.5574 -222345.5327 158.9197 -266032.0901 -222053.2453 158.9197 -3217.8264 -2399.3477 921491.4634 -3217.8264 -2399.3477
ENERGY: 344 19898.5079 20447.2067 5699.9573 182.0106 -336095.2674 22596.5926 0.0000 0.0000 44790.9361 -222480.0563 162.9371 -267270.9924 -222071.3581 162.9371 -2338.1161 -2329.7493 921491.4634 -2338.1161 -2329.7493
ENERGY: 345 18694.7359 20199.0882 5702.3270 182.4513 -335224.1272 22568.7534 0.0000 0.0000 45351.4656 -222525.3059 164.9762 -267876.7715 -222058.0558 164.9762 -1576.2391 -2261.7961 921491.4634 -1576.2391 -2261.7961
ENERGY: 346 19350.9889 19892.9542 5701.0894 182.7368 -334783.0719 22565.1334 0.0000 0.0000 44652.5015 -222437.6676 162.4335 -267090.1692 -222056.8259 162.4335 -1239.3023 -2211.7782 921491.4634 -1239.3023 -2211.7782
ENERGY: 347 20669.8294 19583.9410 5696.3949 182.8447 -334881.4383 22581.1979 0.0000 0.0000 43831.1325 -222336.0979 159.4456 -266167.2304 -222056.9477 159.4456 -1358.8146 -2194.9213 921491.4634 -1358.8146 -2194.9213
ENERGY: 348 21062.2470 19315.9902 5689.3479 182.7918 -335425.6667 22604.2198 0.0000 0.0000 44195.9874 -222375.0825 160.7729 -266571.0699 -222064.0953 160.7729 -1766.2767 -2218.9159 921491.4634 -1766.2767 -2218.9159
ENERGY: 349 20718.9515 19143.3230 5681.9007 182.6959 -336197.3781 22630.4371 0.0000 0.0000 45349.6292 -222490.4405 164.9695 -267840.0697 -222056.3114 164.9695 -2336.6408 -2270.6251 921491.4634 -2336.6408 -2270.6251
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3452 19066.8675 5675.7227 182.5405 -336836.8354 22661.9751 0.0000 0.0000 45710.0733 -222530.3110 166.2807 -268240.3843 -222058.0881 166.2807 -2896.5511 -2326.8869 921491.4634 -2896.5511 -2326.8869
ENERGY: 351 22235.3180 19085.8715 5672.3993 182.3762 -337072.3446 22693.2954 0.0000 0.0000 44770.4134 -222432.6709 162.8625 -267203.0843 -222058.6360 162.8625 -3254.0188 -2369.0509 921491.4634 -3254.0188 -2369.0509
ENERGY: 352 22912.9247 19180.1283 5672.7329 182.2243 -336794.7855 22708.6916 0.0000 0.0000 43795.3991 -222342.6845 159.3156 -266138.0835 -222059.3900 159.3156 -3190.0137 -2394.0290 921491.4634 -3190.0137 -2394.0290
ENERGY: 353 21825.9774 19344.0938 5676.6445 182.1014 -336147.6547 22699.4229 0.0000 0.0000 44043.1855 -222376.2294 160.2170 -266419.4148 -222047.6765 160.2170 -2709.1542 -2407.4664 921491.4634 -2709.1542 -2407.4664
ENERGY: 354 19814.0381 19544.5092 5682.7360 181.9868 -335375.1821 22676.8663 0.0000 0.0000 44983.0755 -222491.9702 163.6361 -267475.0457 -222046.2245 163.6361 -2040.9899 -2415.4742 921491.4634 -2040.9899 -2415.4742
ENERGY: 355 18879.8417 19773.7508 5689.2466 181.9196 -334823.9954 22664.4417 0.0000 0.0000 45120.2677 -222514.5273 164.1351 -267634.7950 -222044.8385 164.1351 -1600.3169 -2424.6827 921491.4634 -1600.3169 -2424.6827
ENERGY: 356 19622.4370 20015.8109 5694.4280 181.9402 -334758.7692 22674.4075 0.0000 0.0000 44153.0885 -222416.6570 160.6168 -266569.7456 -222053.0967 160.6168 -1622.0264 -2446.8267 921491.4634 -1622.0264 -2446.8267
ENERGY: 357 20687.2711 20255.1055 5697.1707 182.0215 -335288.0646 22700.2945 0.0000 0.0000 43438.0178 -222328.1835 158.0156 -265766.2014 -222042.2335 158.0156 -2061.3608 -2486.6664 921491.4634 -2061.3608 -2486.6664
ENERGY: 358 20785.4066 20424.8429 5696.9832 182.1295 -336225.9480 22730.2415 0.0000 0.0000 44019.5822 -222386.7621 160.1311 -266406.3443 -222043.9950 160.1311 -2636.8582 -2541.3594 921491.4634 -2636.8582 -2541.3594
ENERGY: 359 20493.6442 20484.4984 5694.4424 182.1894 -337270.5929 22762.0664 0.0000 0.0000 45152.8977 -222500.8544 164.2538 -267653.7521 -222046.1006 164.2538 -3161.2179 -2593.4282 921491.4634 -3161.2179 -2593.4282
TIMING: 360 CPU: 170.176, 0.460178/step Wall: 170.176, 0.460178/step, 0.0178958 hours remaining, 3221.726562 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 20418.0333 5690.9151 182.1442 -338077.5505 22797.1673 0.0000 0.0000 45362.4566 -222514.2525 165.0161 -267876.7091 -222065.3877 165.0161 -3505.9504 -2622.8572 921491.4634 -3505.9504 -2622.8572
ENERGY: 361 22462.8274 20259.6926 5688.3191 181.9496 -338397.1521 22827.2217 0.0000 0.0000 44580.8519 -222396.2898 162.1729 -266977.1418 -222052.4541 162.1729 -3542.5443 -2618.5019 921491.4634 -3542.5443 -2618.5019
ENERGY: 362 22808.6000 20031.2789 5688.3203 181.6679 -338079.7607 22835.7522 0.0000 0.0000 44200.9551 -222333.1863 160.7909 -266534.1414 -222051.2758 160.7909 -3087.0696 -2583.1906 921491.4634 -3087.0696 -2583.1906
ENERGY: 363 21303.6020 19794.1187 5692.1162 181.3427 -337235.0084 22818.0648 0.0000 0.0000 45033.6625 -222412.1016 163.8201 -267445.7640 -222049.5301 163.8201 -2242.6819 -2529.7064 921491.4634 -2242.6819 -2529.7064
ENERGY: 364 19323.8976 19612.6013 5699.8913 181.0103 -336175.1995 22790.5189 0.0000 0.0000 46034.3486 -222532.9316 167.4603 -268567.2802 -222068.5921 167.4603 -1420.0426 -2476.3758 921491.4634 -1420.0426 -2476.3758
ENERGY: 365 18830.5840 19548.3419 5710.7558 180.6857 -335316.0966 22775.7827 0.0000 0.0000 45760.0885 -222509.8580 166.4626 -268269.9465 -222057.4406 166.4626 -1100.2608 -2433.4824 921491.4634 -1100.2608 -2433.4824
ENERGY: 366 19854.2637 19578.5648 5722.5902 180.3919 -334923.1925 22780.3498 0.0000 0.0000 44422.2470 -222384.7852 161.5959 -266807.0321 -222057.2780 161.5959 -1392.6927 -2417.6865 921491.4634 -1392.6927 -2417.6865
ENERGY: 367 20741.0595 19662.8834 5732.9484 180.1165 -335098.3155 22794.3490 0.0000 0.0000 43662.6183 -222324.3404 158.8326 -265986.9587 -222058.3717 158.8326 -2104.1275 -2437.9270 921491.4634 -2104.1275 -2437.9270
ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0872 22808.6648 0.0000 0.0000 44272.8404 -222417.2796 161.0524 -266690.1201 -222068.2915 161.0524 -2928.4887 -2487.3071 921491.4634 -2928.4887 -2487.3071
ENERGY: 369 20346.9679 19812.6206 5741.6369 179.5048 -336580.3306 22825.3355 0.0000 0.0000 45155.6305 -222518.6344 164.2638 -267674.2649 -222061.1004 164.2638 -3666.9892 -2542.4574 921491.4634 -3666.9892 -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 21302.3706 19815.7283 5738.6028 179.1429 -337296.0553 22846.3046 0.0000 0.0000 44920.4941 -222493.4119 163.4084 -267413.9061 -222062.2629 163.4084 -4081.4436 -2576.8190 921491.4634 -4081.4436 -2576.8190
ENERGY: 371 22799.2771 19758.4808 5731.5881 178.8004 -337606.4369 22861.3507 0.0000 0.0000 43904.8961 -222372.0437 159.7139 -266276.9398 -222061.9342 159.7139 -3956.1480 -2578.2818 921491.4634 -3956.1480 -2578.2818
ENERGY: 372 22964.3596 19665.2851 5722.4283 178.5955 -337391.7866 22854.0833 0.0000 0.0000 43672.6555 -222334.3793 158.8691 -266007.0348 -222060.3197 158.8691 -3189.3382 -2552.6173 921491.4634 -3189.3382 -2552.6173
ENERGY: 373 21253.1597 19603.3417 5713.4759 178.7080 -336784.3110 22822.4877 0.0000 0.0000 44782.9950 -222430.1430 162.9082 -267213.1380 -222050.3115 162.9082 -2037.0649 -2511.6657 921491.4634 -2037.0649 -2511.6657
ENERGY: 374 19285.9366 19613.0720 5706.5680 179.1985 -336019.1231 22785.5044 0.0000 0.0000 45912.3279 -222536.5157 167.0164 -268448.8436 -222048.2691 167.0164 -983.4306 -2469.0311 921491.4634 -983.4306 -2469.0311
ENERGY: 375 18893.7028 19735.2394 5703.0316 180.0533 -335443.7682 22766.6829 0.0000 0.0000 45660.9721 -222504.0862 166.1021 -268165.0583 -222047.0945 166.1021 -539.4861 -2439.8662 921491.4634 -539.4861 -2439.8662
ENERGY: 376 19884.0273 19962.1763 5703.2010 181.1433 -335321.8629 22772.8696 0.0000 0.0000 44434.3277 -222384.1177 161.6399 -266818.4454 -222050.5531 161.6399 -874.6223 -2439.6904 921491.4634 -874.6223 -2439.6904
ENERGY: 377 20646.4609 20251.1592 5706.5521 182.3248 -335763.5800 22794.3769 0.0000 0.0000 43848.2755 -222334.4304 159.5080 -266182.7060 -222041.4014 159.5080 -1819.5859 -2472.4987 921491.4634 -1819.5859 -2472.4987
ENERGY: 378 20473.8101 20495.6594 5711.4639 183.2952 -336584.2277 22821.5832 0.0000 0.0000 44474.7537 -222423.6623 161.7869 -266898.4159 -222044.3969 161.7869 -2972.9875 -2523.3500 921491.4634 -2972.9875 -2523.3500
ENERGY: 379 20419.4578 20623.8791 5716.2160 183.8420 -337495.6095 22854.5148 0.0000 0.0000 45185.6414 -222512.0584 164.3729 -267697.6998 -222047.0131 164.3729 -3997.4174 -2563.3074 921491.4634 -3997.4174 -2563.3074
TIMING: 380 CPU: 179.371, 0.459742/step Wall: 179.371, 0.459742/step, 0.0153247 hours remaining, 3221.726562 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 20605.4120 5719.3306 183.8284 -338176.3451 22892.6525 0.0000 0.0000 44833.7903 -222483.2182 163.0930 -267317.0085 -222063.6481 163.0930 -4580.2703 -2564.2102 921491.4634 -4580.2703 -2564.2102
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 191.442
LDB: Largest compute 230 load 0.526073 is 1.2% of average load 45.638775
LDB: Average compute 0.063944 is 0.1% of average load 45.638775
LDB: TIME 191.444 LOAD: AVG 45.6388 MAX 46.0235 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.73 MB
LDB: TIME 191.445 LOAD: AVG 45.6388 MAX 46.0235 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.73 MB
LDB: TIME 191.445 LOAD: AVG 45.6388 MAX 46.0235 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.73 MB
LDB: ============== END OF LOAD BALANCING =============== 191.445
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.446
Info: Benchmark time: 4 CPUs 0.460178 s/step 5.32613 days/ns 3221.73 MB memory
TIMING: 400 CPU: 188.568, 0.459843/step Wall: 188.568, 0.459843/step, 0.0127734 hours remaining, 3221.726562 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 402 22444.0479 19835.9108 5715.8942 173.8391 -338107.6286 23109.6378 0.0000 0.0000 44436.8096 -222391.4892 161.6489 -266828.2988 -222049.2228 161.6489 -4939.3794 -2681.7025 921491.4634 -4939.3794 -2681.7025
ENERGY: 403 20784.9694 19778.4827 5715.7218 174.2695 -337239.9783 23077.8402 0.0000 0.0000 45225.5960 -222483.0986 164.5183 -267708.6946 -222046.6856 164.5183 -3613.5977 -2605.7428 921491.4634 -3613.5977 -2605.7428
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 416 19942.3169 20661.9897 5710.0857 195.6953 -336157.5861 23063.1714 0.0000 0.0000 44200.2847 -222384.0424 160.7885 -266584.3271 -222052.9647 160.7885 -282.7614 -2224.6897 921491.4634 -282.7614 -2224.6897
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TIMING: 420 CPU: 197.744, 0.458824/step Wall: 197.744, 0.458824/step, 0.0101961 hours remaining, 3221.726562 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 438 19935.1532 20278.6096 5724.6883 179.3848 -336899.4575 23173.5517 0.0000 0.0000 45148.1323 -222459.9375 164.2365 -267608.0697 -222051.5670 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881
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TIMING: 440 CPU: 206.912, 0.458393/step Wall: 206.912, 0.458393/step, 0.00763989 hours remaining, 3221.726562 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 19914.2851 19416.0206 5722.2107 191.8641 -335769.4401 23282.7455 0.0000 0.0000 44816.5089 -222425.8051 163.0301 -267242.3141 -222046.8344 163.0301 -1993.3113 -2253.0603 921491.4634 -1993.3113 -2253.0603
ENERGY: 448 20187.5923 19583.6797 5722.5764 188.5554 -336503.1805 23303.8901 0.0000 0.0000 45065.6679 -222451.2187 163.9365 -267516.8866 -222059.3482 163.9365 -2372.1880 -2303.7899 921491.4634 -2372.1880 -2303.7899
ENERGY: 449 20877.4059 19832.6984 5723.5712 184.8596 -337500.9079 23334.5921 0.0000 0.0000 45101.1685 -222446.6121 164.0657 -267547.7806 -222047.7101 164.0657 -2827.1083 -2356.1408 921491.4634 -2827.1083 -2356.1408
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 20108.1299 5724.4776 181.0898 -338419.3259 23364.6241 0.0000 0.0000 44854.3104 -222432.2088 163.1677 -267286.5192 -222048.7862 163.1677 -3116.6758 -2394.3897 921491.4634 -3116.6758 -2394.3897
ENERGY: 451 22355.5904 20357.7256 5724.7144 177.6517 -338952.0920 23381.8006 0.0000 0.0000 44542.6992 -222411.9102 162.0341 -266954.6094 -222048.8247 162.0341 -3074.2534 -2405.7798 921491.4634 -3074.2534 -2405.7798
ENERGY: 452 22246.2017 20536.0136 5723.8953 174.8859 -338927.1550 23378.0943 0.0000 0.0000 44452.9201 -222415.1440 161.7075 -266868.0641 -222059.6371 161.7075 -2659.9606 -2384.7569 921491.4634 -2659.9606 -2384.7569
ENERGY: 453 21399.8727 20641.1314 5722.2878 173.1350 -338392.7947 23354.5908 0.0000 0.0000 44683.7040 -222418.0731 162.5470 -267101.7771 -222043.5372 162.5470 -2048.3339 -2342.4669 921491.4634 -2048.3339 -2342.4669
ENERGY: 454 20248.3380 20654.1377 5720.2217 172.3637 -337567.1428 23320.6902 0.0000 0.0000 45008.1473 -222443.2442 163.7273 -267451.3915 -222041.8392 163.7273 -1453.4579 -2293.1451 921491.4634 -1453.4579 -2293.1451
ENERGY: 455 19486.7907 20584.7123 5718.4844 172.5169 -336790.6466 23290.4024 0.0000 0.0000 45086.5795 -222451.1604 164.0126 -267537.7398 -222040.8571 164.0126 -1151.8824 -2255.8572 921491.4634 -1151.8824 -2255.8572
ENERGY: 456 19493.3724 20440.6802 5717.7556 173.4249 -336350.1089 23274.9632 0.0000 0.0000 44811.4730 -222438.4397 163.0118 -267249.9127 -222055.3488 163.0118 -1305.5005 -2245.5824 921491.4634 -1305.5005 -2245.5824
ENERGY: 457 20047.4931 20251.9436 5718.5580 174.9241 -336395.8178 23277.8276 0.0000 0.0000 44521.8708 -222403.2005 161.9583 -266925.0713 -222049.4135 161.9583 -1906.4166 -2263.5014 921491.4634 -1906.4166 -2263.5014
ENERGY: 458 20585.8436 20019.2723 5720.7061 176.6081 -336835.0971 23294.7175 0.0000 0.0000 44632.7893 -222405.1601 162.3618 -267037.9495 -222051.2825 162.3618 -2684.6989 -2301.0428 921491.4634 -2684.6989 -2301.0428
ENERGY: 459 20903.4946 19784.9690 5724.0021 178.1985 -337468.1654 23318.6986 0.0000 0.0000 45113.9372 -222444.8655 164.1121 -267558.8027 -222053.1414 164.1121 -3350.5834 -2341.5797 921491.4634 -3350.5834 -2341.5797
TIMING: 460 CPU: 216.064, 0.457618/step Wall: 216.064, 0.457618/step, 0.00508464 hours remaining, 3221.726562 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6140 19597.9063 5728.0972 179.4910 -338014.3774 23341.8005 0.0000 0.0000 45423.8568 -222480.6117 165.2395 -267904.4685 -222064.6836 165.2395 -3669.8203 -2365.2412 921491.4634 -3669.8203 -2365.2412
ENERGY: 461 21862.8765 19507.1074 5732.5753 180.4333 -338251.6221 23355.3939 0.0000 0.0000 45154.6137 -222458.6219 164.2601 -267613.2357 -222058.0507 164.2601 -3556.1666 -2361.1799 921491.4634 -3556.1666 -2361.1799
ENERGY: 462 22264.2257 19487.8108 5736.4823 180.9531 -337988.7172 23351.1090 0.0000 0.0000 44559.9289 -222408.2074 162.0968 -266968.1364 -222056.7214 162.0968 -2954.8199 -2323.4250 921491.4634 -2954.8199 -2323.4250
ENERGY: 463 21821.1790 19513.9014 5738.9361 181.1160 -337284.1028 23326.9482 0.0000 0.0000 44313.4569 -222388.5652 161.2002 -266702.0222 -222054.6242 161.2002 -2012.4422 -2264.0777 921491.4634 -2012.4422 -2264.0777
ENERGY: 464 20535.2457 19559.9270 5739.2518 181.0096 -336389.3840 23291.1946 0.0000 0.0000 44654.0266 -222428.7287 162.4391 -267082.7553 -222058.5731 162.4391 -1050.9225 -2205.5268 921491.4634 -1050.9225 -2205.5268
ENERGY: 465 19322.7825 19631.8851 5737.2899 180.7155 -335701.1533 23259.7396 0.0000 0.0000 45094.5686 -222474.1722 164.0416 -267568.7408 -222052.9390 164.0416 -512.3345 -2174.4008 921491.4634 -512.3345 -2174.4008
ENERGY: 466 19088.4511 19708.3578 5733.2107 180.2808 -335443.7726 23245.0609 0.0000 0.0000 45020.7904 -222467.6208 163.7733 -267488.4113 -222052.9787 163.7733 -630.3314 -2182.6710 921491.4634 -630.3314 -2182.6710
ENERGY: 467 19841.8071 19783.1740 5727.6704 179.7757 -335721.0953 23249.4535 0.0000 0.0000 44523.6662 -222415.5484 161.9649 -266939.2146 -222054.3497 161.9649 -1393.6030 -2232.5924 921491.4634 -1393.6030 -2232.5924
ENERGY: 468 20761.8482 19845.4941 5721.5089 179.2779 -336451.5672 23265.8131 0.0000 0.0000 44291.6583 -222385.9667 161.1209 -266677.6250 -222056.3595 161.1209 -2508.6716 -2314.1340 921491.4634 -2508.6716 -2314.1340
ENERGY: 469 21236.3016 19910.2021 5715.6824 178.8504 -337458.3210 23284.3967 0.0000 0.0000 44720.3200 -222412.5678 162.6802 -267132.8878 -222046.0755 162.6802 -3596.7408 -2405.7973 921491.4634 -3596.7408 -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 21411.1732 19972.8935 5710.9491 178.5947 -338383.2517 23297.0678 0.0000 0.0000 45346.4571 -222466.1161 164.9579 -267812.5733 -222047.6094 164.9579 -4259.6997 -2477.6832 921491.4634 -4259.6997 -2477.6832
ENERGY: 471 21732.8680 20054.6838 5707.9626 178.5890 -338913.2462 23297.5091 0.0000 0.0000 45471.3362 -222470.2975 165.4122 -267941.6338 -222047.5364 165.4122 -4290.5684 -2504.3176 921491.4634 -4290.5684 -2504.3176
ENERGY: 472 22081.2362 20161.5555 5707.0091 178.9047 -338870.6774 23279.4497 0.0000 0.0000 45028.5293 -222433.9930 163.8014 -267462.5222 -222059.5059 163.8014 -3659.7359 -2479.9183 921491.4634 -3659.7359 -2479.9183
ENERGY: 473 21866.1361 20289.3430 5707.9843 179.6165 -338307.7199 23240.7369 0.0000 0.0000 44634.5172 -222389.3860 162.3681 -267023.9031 -222043.8540 162.3681 -2556.3614 -2408.1657 921491.4634 -2556.3614 -2408.1657
ENERGY: 474 20842.9702 20372.0990 5710.2160 180.7466 -337438.4561 23189.2353 0.0000 0.0000 44733.2307 -222409.9582 162.7272 -267143.1889 -222041.2620 162.7272 -1295.5522 -2316.2728 921491.4634 -1295.5522 -2316.2728
ENERGY: 475 19674.2080 20371.7677 5712.9876 182.2512 -336604.2323 23142.3823 0.0000 0.0000 45070.2140 -222450.4217 163.9531 -267520.6356 -222039.4531 163.9531 -344.6447 -2232.2125 921491.4634 -344.6447 -2232.2125
ENERGY: 476 19235.7863 20282.0276 5715.7683 184.0125 -336100.0916 23115.8471 0.0000 0.0000 45106.0636 -222460.5863 164.0835 -267566.6498 -222053.6139 164.0835 -92.4049 -2183.0653 921491.4634 -92.4049 -2183.0653
ENERGY: 477 19704.7252 20145.9813 5718.4976 185.9230 -336101.8803 23114.2943 0.0000 0.0000 44812.3213 -222420.1376 163.0149 -267232.4589 -222044.8413 163.0149 -667.4947 -2171.8229 921491.4634 -667.4947 -2171.8229
ENERGY: 478 20493.4778 19974.7637 5721.0254 187.7262 -336537.4051 23131.2464 0.0000 0.0000 44627.0340 -222402.1316 162.3409 -267029.1656 -222047.4108 162.3409 -1807.1606 -2198.7957 921491.4634 -1807.1606 -2198.7957
ENERGY: 479 21125.3060 19793.3954 5723.3295 189.2099 -337215.5852 23156.6775 0.0000 0.0000 44802.1586 -222425.5084 162.9779 -267227.6670 -222050.5461 162.9779 -3089.8519 -2246.7918 921491.4634 -3089.8519 -2246.7918
TIMING: 480 CPU: 225.219, 0.457737/step Wall: 225.219, 0.457737/step, 0.00254299 hours remaining, 3221.726562 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 19623.1962 5725.3111 190.1900 -337854.6794 23181.5121 0.0000 0.0000 45051.6822 -222458.7549 163.8856 -267510.4371 -222064.6208 163.8856 -4077.7328 -2291.4891 921491.4634 -4077.7328 -2291.4891
ENERGY: 481 22092.4857 19510.0430 5727.0952 190.6351 -338199.2488 23196.7961 0.0000 0.0000 45041.3375 -222440.8561 163.8480 -267482.1936 -222052.5264 163.8480 -4466.2395 -2305.6733 921491.4634 -4466.2395 -2305.6733
ENERGY: 482 22186.3470 19466.6791 5728.4963 190.3597 -338044.5424 23192.7476 0.0000 0.0000 44865.8528 -222414.0598 163.2096 -267279.9126 -222051.4111 163.2096 -4059.3098 -2278.0615 921491.4634 -4059.3098 -2278.0615
ENERGY: 483 21553.1413 19511.5742 5729.5660 189.3226 -337426.2189 23165.8741 0.0000 0.0000 44861.8979 -222414.8428 163.1953 -267276.7407 -222048.7670 163.1953 -2964.1721 -2216.4116 921491.4634 -2964.1721 -2216.4116
ENERGY: 484 20460.8925 19631.1936 5730.2465 187.5455 -336590.8894 23126.1352 0.0000 0.0000 45003.6041 -222451.2721 163.7107 -267454.8762 -222059.8746 163.7107 -1565.2425 -2143.1852 921491.4634 -1565.2425 -2143.1852
ENERGY: 485 19688.7721 19800.2988 5730.5256 185.2458 -335902.5876 23092.8471 0.0000 0.0000 44955.5733 -222449.3249 163.5360 -267404.8982 -222045.9609 163.5360 -422.1570 -2086.8738 921491.4634 -422.1570 -2086.8738
ENERGY: 486 19602.5429 19954.8173 5729.7197 182.4662 -335612.3578 23080.3808 0.0000 0.0000 44645.9124 -222416.5185 162.4096 -267062.4308 -222044.6764 162.4096 87.3179 -2070.0984 921491.4634 87.3179 -2070.0984
ENERGY: 487 19881.0928 20072.0211 5727.4347 179.4360 -335846.4494 23091.0544 0.0000 0.0000 44503.3500 -222392.0603 161.8910 -266895.4103 -222045.2410 161.8910 -192.2349 -2106.8843 921491.4634 -192.2349 -2106.8843
ENERGY: 488 20125.2099 20156.1362 5723.5441 176.4338 -336552.5462 23118.8617 0.0000 0.0000 44827.0564 -222425.3041 163.0685 -267252.3606 -222057.1939 163.0685 -1145.7536 -2194.6680 921491.4634 -1145.7536 -2194.6680
ENERGY: 489 20526.8872 20236.4611 5718.5748 173.8639 -337540.4665 23156.7310 0.0000 0.0000 45266.1011 -222461.8473 164.6656 -267727.9484 -222045.6086 164.6656 -2511.2407 -2316.7067 921491.4634 -2511.2407 -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 -338458.1371 23196.4878 0.0000 0.0000 45213.5633 -222459.6994 164.4745 -267673.2627 -222048.2208 164.4745 -3823.4041 -2437.4156 921491.4634 -3823.4041 -2437.4156
ENERGY: 491 22430.4642 20312.1366 5707.3795 170.5404 -338984.5802 23226.0937 0.0000 0.0000 44733.0091 -222404.9569 162.7264 -267137.9659 -222049.4638 162.7264 -4629.6935 -2524.6215 921491.4634 -4629.6935 -2524.6215
ENERGY: 492 22612.9548 20289.6816 5702.9944 170.0208 -338937.5823 23232.7206 0.0000 0.0000 44542.1951 -222387.0150 162.0323 -266929.2101 -222060.3860 162.0323 -4606.8524 -2557.4730 921491.4634 -4606.8524 -2557.4730
ENERGY: 493 21558.2186 20260.7379 5700.7779 170.3200 -338358.0638 23214.0537 0.0000 0.0000 45033.8231 -222420.1325 163.8207 -267453.9556 -222046.5900 163.8207 -3796.3818 -2540.0996 921491.4634 -3796.3818 -2540.0996
ENERGY: 494 20068.3364 20225.0265 5700.9806 171.2193 -337454.3839 23183.0796 0.0000 0.0000 45622.2476 -222483.4939 165.9612 -268105.7415 -222044.0867 165.9612 -2500.8990 -2482.1068 921491.4634 -2500.8990 -2482.1068
ENERGY: 495 19383.2462 20186.8303 5703.5926 172.5416 -336566.9889 23159.4627 0.0000 0.0000 45484.1231 -222477.1925 165.4587 -267961.3155 -222041.5563 165.4587 -1249.6835 -2407.3056 921491.4634 -1249.6835 -2407.3056
ENERGY: 496 19722.4834 20130.6472 5708.0350 174.0933 -335998.7157 23154.2638 0.0000 0.0000 44699.5270 -222409.6659 162.6046 -267109.1928 -222049.0669 162.6046 -478.8996 -2343.4750 921491.4634 -478.8996 -2343.4750
ENERGY: 497 20212.6669 20059.9174 5713.4613 175.7242 -335952.5043 23166.3548 0.0000 0.0000 44261.0289 -222363.3509 161.0095 -266624.3798 -222042.7499 161.0095 -421.0232 -2316.7927 921491.4634 -421.0232 -2316.7927
ENERGY: 498 20182.0165 19957.1212 5718.5597 177.2604 -336366.4935 23189.3588 0.0000 0.0000 44728.2536 -222413.9232 162.7091 -267142.1768 -222044.5218 162.7091 -993.4680 -2331.6472 921491.4634 -993.4680 -2331.6472
ENERGY: 499 20158.0680 19847.7305 5722.4090 178.6361 -337058.4827 23219.2408 0.0000 0.0000 45439.2646 -222493.1338 165.2956 -267932.3984 -222047.2061 165.2956 -2020.8689 -2376.3389 921491.4634 -2020.8689 -2376.3389
Info: Benchmark time: 4 CPUs 0.457328 s/step 5.29315 days/ns 3221.73 MB memory
TIMING: 500 CPU: 234.301, 0.454076/step Wall: 234.301, 0.454076/step, 0 hours remaining, 3221.726562 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 20974.8939 19756.6580 5724.4523 179.8271 -337741.4200 23251.1013 0.0000 0.0000 45359.0780 -222495.4093 165.0039 -267854.4873 -222061.0911 165.0039 -3197.5170 -2425.4142 921491.4634 -3197.5170 -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, 3226.664 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3226.664 MB of memory in use
====================================================
WallClock: 238.061401 CPUTime: 238.061401 Memory: 3226.664062 MB
[Partition 0][Node 0] End of program
Application 287095 resources: utime ~940s, stime ~13s, Rss ~126376, inblocks ~66494, outblocks ~71264
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson2231246416969547303.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}
