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
158092.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 18:39:39 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 0.0066321 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/2016-04-03T21:57:02.027340/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: 1.55153
Info: TIME FOR READING PDB FILE: 0.392533
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 3.08686 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.000210234 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.19756 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 0.000995521 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.000114095 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.00039322 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.000111067 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 0.0447727 s, 3168.22 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 0.423724 s, 3168.22 MB of memory in use
Info: Startup phase 8 took 0.00753964 s, 3176.22 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.000474128 s, 3176.22 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.00561191 s, 3176.22 MB of memory in use
Info: Startup phase 11 took 0.000210511 s, 3176.22 MB of memory in use
Info: Startup phase 12 took 0.000198141 s, 3176.22 MB of memory in use
Info: Finished startup at 3.76877 s, 3176.22 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 -223172.5614 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 -223110.9488 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 -222871.0550 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 -341073.7439 29909.1296 0.0000 0.0000 43310.7888 -222477.2334 157.5527 -265788.0222 -223107.6654 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016
ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3077 30497.9364 0.0000 0.0000 39857.6662 -221933.4201 144.9912 -261791.0863 -223067.7883 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 42309.0085 -222164.8432 153.9085 -264473.8517 -223068.8516 153.9085 -264.8020 -408.6302 921491.4634 -264.8020 -408.6302
ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5497 31434.4322 0.0000 0.0000 47714.3022 -222798.8272 173.5715 -270513.1293 -223071.3657 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664
LDB: ============= START OF LOAD BALANCING ============== 13.3142
LDB: ============== END OF LOAD BALANCING =============== 13.3143
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 13.3147
TIMING: 20 CPU: 10.4708, 0.475368/step Wall: 10.4708, 0.475368/step, 0.0633824 hours remaining, 3217.503906 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1515 31862.6111 0.0000 0.0000 47960.4282 -222914.8281 174.4669 -270875.2563 -223082.7606 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459
ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5696 32291.6370 0.0000 0.0000 42039.3837 -222280.4758 152.9277 -264319.8595 -223063.1336 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204
ENERGY: 22 27739.0450 24128.7772 5344.8281 128.0343 -349763.5535 32625.8383 0.0000 0.0000 37948.0934 -221848.9371 138.0447 -259797.0305 -223062.3007 138.0447 -901.2300 -130.9897 921491.4634 -901.2300 -130.9897
ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6445 32798.0362 0.0000 0.0000 41280.9382 -222228.9632 150.1687 -263509.9015 -223063.4052 150.1687 -121.6533 -27.8473 921491.4634 -121.6533 -27.8473
ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3086 32880.6042 0.0000 0.0000 47144.4570 -222873.9442 171.4986 -270018.4013 -223056.8661 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533
ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2601 32989.6205 0.0000 0.0000 47486.3028 -222816.2121 172.7421 -270302.5150 -223053.2178 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 -222160.8745 156.5296 -265190.4062 -223051.5347 156.5296 769.4263 319.1966 921491.4634 769.4263 319.1966
ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8183 33225.3823 0.0000 0.0000 42147.2259 -221903.0566 153.3200 -264050.2825 -223051.1654 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595
ENERGY: 28 21041.4522 17329.1339 5601.2360 173.7564 -347813.2808 33197.2135 0.0000 0.0000 47975.5933 -222494.8956 174.5220 -270470.4888 -223001.5675 174.5220 79.1065 399.7476 921491.4634 79.1065 399.7476
ENERGY: 29 15396.3271 18061.9472 5634.3634 178.8635 -348340.9355 33114.0513 0.0000 0.0000 52817.3032 -223138.0799 192.1348 -275955.3831 -223013.8480 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 -348790.2990 33060.9284 0.0000 0.0000 48617.0317 -222863.4085 176.8554 -271480.4403 -223014.4704 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193
ENERGY: 31 27694.5951 21259.1820 5664.2790 184.9293 -348929.5886 33008.3021 0.0000 0.0000 39136.7131 -221981.5880 142.3686 -261118.3011 -223012.7197 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912
ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1899 32843.5147 0.0000 0.0000 35956.7802 -221661.4157 130.8009 -257618.1959 -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 -346393.9750 32190.4000 0.0000 0.0000 51261.5111 -223123.9430 186.4753 -274385.4541 -222873.5744 186.4753 2726.2719 368.4769 921491.4634 2726.2719 368.4769
ENERGY: 35 14939.6596 19533.2380 5664.6046 187.4826 -345707.8423 31926.7433 0.0000 0.0000 50536.7216 -222919.3927 183.8387 -273456.1143 -222870.5852 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950
ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5537 31727.7259 0.0000 0.0000 43465.0627 -222071.4679 158.1140 -265536.5305 -222792.6598 158.1140 1784.3268 140.1452 921491.4634 1784.3268 140.1452
ENERGY: 37 27662.2271 18555.9996 5686.0165 189.1736 -346400.2317 31489.4429 0.0000 0.0000 41035.8278 -221781.5442 149.2771 -262817.3720 -222776.0508 149.2771 189.9686 -80.8845 921491.4634 189.9686 -80.8845
ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8751 31169.4569 0.0000 0.0000 46867.8923 -222466.7560 170.4925 -269334.6484 -222782.6200 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: 29.4631, 0.47447/step Wall: 29.4631, 0.47447/step, 0.0579908 hours remaining, 3218.671875 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: 38.9425, 0.47397/step Wall: 38.9425, 0.47397/step, 0.0552965 hours remaining, 3219.000000 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 ============== 51.2602
LDB: Largest compute 200 load 0.429626 is 1.2% of average load 36.746155
LDB: Average compute 0.051491 is 0.1% of average load 36.746155
LDB: Partitioning computes with target load 3.674616
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055602
LDB: ============== END OF LOAD BALANCING =============== 51.2624
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 51.2633
Info: Initial time: 4 CPUs 0.474427 s/step 5.49105 days/ns 3219.33 MB memory
TIMING: 100 CPU: 48.41, 0.473373/step Wall: 48.41, 0.473373/step, 0.052597 hours remaining, 3219.328125 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: =============== DONE WITH MIGRATION ================ 60.7142
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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: 86.1468, 0.4709/step Wall: 86.1468, 0.4709/step, 0.0418578 hours remaining, 3219.937500 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 ============== 98.4214
LDB: Largest compute 200 load 0.424055 is 1.2% of average load 36.562907
LDB: Average compute 0.051233 is 0.1% of average load 36.562907
LDB: TIME 98.4233 LOAD: AVG 36.5629 MAX 37.7072 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.28 MB
LDB: TIME 98.4254 LOAD: AVG 36.5629 MAX 37.4994 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.28 MB
LDB: ============== END OF LOAD BALANCING =============== 98.4273
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.4304
Info: Initial time: 4 CPUs 0.471503 s/step 5.45721 days/ns 3221.52 MB memory
TIMING: 200 CPU: 95.5701, 0.471167/step Wall: 95.5701, 0.471167/step, 0.0392639 hours remaining, 3221.515625 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 20743.8946 19130.0391 5729.2400 192.0764 -333501.9374 21215.8254 0.0000 0.0000 44059.6986 -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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ENERGY: 216 20973.4717 19522.5060 5756.9571 180.1770 -332560.1060 21436.4836 0.0000 0.0000 42442.1788 -222248.3318 154.3930 -264690.5106 -222073.6156 154.3930 420.9902 -2541.5428 921491.4634 420.9902 -2541.5428
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TIMING: 220 CPU: 104.977, 0.47034/step Wall: 104.977, 0.47034/step, 0.036582 hours remaining, 3221.515625 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: 233 20035.6404 19318.2041 5703.4910 182.6157 -334889.2831 21760.7376 0.0000 0.0000 45350.0987 -222538.4954 164.9712 -267888.5942 -222089.6823 164.9712 -3899.2116 -2646.7386 921491.4634 -3899.2116 -2646.7386
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ENERGY: 237 20196.0058 18940.2030 5726.8243 176.7459 -333068.3187 21749.0156 0.0000 0.0000 43898.3780 -222381.1460 159.6902 -266279.5240 -222063.3606 159.6902 -172.1588 -2373.2012 921491.4634 -172.1588 -2373.2012
ENERGY: 238 19419.4413 19404.0884 5740.6977 175.0128 -333964.3154 21778.9043 0.0000 0.0000 44901.2437 -222544.9271 163.3384 -267446.1708 -222065.9779 163.3384 -987.6013 -2425.5310 921491.4634 -987.6013 -2425.5310
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TIMING: 240 CPU: 114.376, 0.469963/step Wall: 114.376, 0.469963/step, 0.0339418 hours remaining, 3221.515625 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 240 22861.0421 20119.9136 5760.6910 171.4213 -335766.3626 21854.4253 0.0000 0.0000 42641.4776 -222357.3918 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: 123.766, 0.469512/step Wall: 123.766, 0.469512/step, 0.0313008 hours remaining, 3221.820312 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 280 CPU: 133.145, 0.468932/step Wall: 133.145, 0.468932/step, 0.0286569 hours remaining, 3221.820312 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 145.401
LDB: Largest compute 200 load 0.517681 is 1.1% of average load 45.692869
LDB: Average compute 0.064024 is 0.1% of average load 45.692869
LDB: TIME 145.402 LOAD: AVG 45.6929 MAX 46.97 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.02 MB
LDB: TIME 145.403 LOAD: AVG 45.6929 MAX 46.97 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3222.02 MB
LDB: TIME 145.419 LOAD: AVG 45.6929 MAX 46.2034 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.02 MB
LDB: ============== END OF LOAD BALANCING =============== 145.42
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.422
Info: Initial time: 4 CPUs 0.469436 s/step 5.43329 days/ns 3222.02 MB memory
TIMING: 300 CPU: 142.535, 0.469501/step Wall: 142.535, 0.469501/step, 0.0260834 hours remaining, 3222.019531 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 21508.7275 19421.0236 5732.7586 183.9063 -336693.8603 22505.8456 0.0000 0.0000 44871.0064 -222470.5923 163.2284 -267341.5986 -222052.4937 163.2284 -4424.6314 -2515.2222 921491.4634 -4424.6314 -2515.2222
ENERGY: 311 21459.6723 19421.2605 5732.5580 183.4896 -336798.7859 22515.0559 0.0000 0.0000 44986.9605 -222499.7891 163.6502 -267486.7496 -222053.3067 163.6502 -4795.7694 -2523.0992 921491.4634 -4795.7694 -2523.0992
ENERGY: 312 21894.2736 19475.0866 5727.0398 182.9545 -336390.8673 22507.7149 0.0000 0.0000 44171.5548 -222432.2431 160.6840 -266603.7979 -222064.5093 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746
ENERGY: 313 21935.6982 19529.7470 5717.1323 182.3602 -335633.4773 22483.0129 0.0000 0.0000 43439.9889 -222345.5378 158.0227 -265785.5267 -222050.9854 158.0227 -3324.4413 -2406.1159 921491.4634 -3324.4413 -2406.1159
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ENERGY: 316 18669.4293 19303.6210 5682.5270 180.0732 -334172.3647 22398.3989 0.0000 0.0000 45428.4346 -222509.8806 165.2562 -267938.3152 -222062.0710 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059
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ENERGY: 318 21109.3875 19471.3047 5677.4840 178.9393 -335675.6979 22454.1809 0.0000 0.0000 44425.4198 -222358.9818 161.6075 -266784.4016 -222048.7806 161.6075 -1378.4200 -2356.1402 921491.4634 -1378.4200 -2356.1402
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TIMING: 320 CPU: 151.741, 0.460298/step Wall: 151.741, 0.460298/step, 0.0230149 hours remaining, 3222.019531 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 320 21393.3836 20196.2692 5687.3971 178.9168 -337738.1157 22532.5474 0.0000 0.0000 45250.4874 -222499.1142 164.6088 -267749.6016 -222076.2069 164.6088 -3895.6020 -2553.5001 921491.4634 -3895.6020 -2553.5001
ENERGY: 321 21615.1672 20628.0218 5693.0806 179.5146 -338181.7099 22557.3345 0.0000 0.0000 45018.7804 -222489.8108 163.7660 -267508.5912 -222064.2785 163.7660 -4609.2357 -2621.5362 921491.4634 -4609.2357 -2621.5362
ENERGY: 322 22179.0067 20957.0455 5696.1855 180.4970 -337965.9624 22565.0702 0.0000 0.0000 43989.5239 -222398.6335 160.0218 -266388.1574 -222063.6574 160.0218 -4596.8827 -2640.5011 921491.4634 -4596.8827 -2640.5011
ENERGY: 323 21976.7003 21085.8077 5695.4506 181.8003 -337194.0738 22550.8102 0.0000 0.0000 43361.4903 -222342.0144 157.7372 -265703.5047 -222061.4463 157.7372 -3808.3604 -2616.6942 921491.4634 -3808.3604 -2616.6942
ENERGY: 324 20558.5068 20952.0210 5690.8581 183.3007 -336170.3969 22520.5740 0.0000 0.0000 43857.2498 -222407.8863 159.5406 -266265.1362 -222068.7482 159.5406 -2506.6900 -2573.6930 921491.4634 -2506.6900 -2573.6930
ENERGY: 325 19096.1753 20584.7374 5683.7433 184.8441 -335297.0506 22494.0543 0.0000 0.0000 44763.3951 -222490.1011 162.8369 -267253.4962 -222060.9513 162.8369 -1264.0245 -2529.6545 921491.4634 -1264.0245 -2529.6545
ENERGY: 326 18959.6362 20052.8000 5675.9627 186.2078 -334820.0098 22490.4168 0.0000 0.0000 44971.8220 -222483.1643 163.5951 -267454.9863 -222059.6109 163.5951 -572.2142 -2503.0557 921491.4634 -572.2142 -2503.0557
ENERGY: 327 20020.7820 19506.2791 5669.7116 187.2139 -334851.2524 22513.0144 0.0000 0.0000 44550.7423 -222403.5090 162.0634 -266954.2513 -222059.8761 162.0634 -657.4991 -2506.5013 921491.4634 -657.4991 -2506.5013
ENERGY: 328 20934.1978 19092.0089 5666.7484 187.7399 -335303.4701 22549.7452 0.0000 0.0000 44493.2354 -222379.7946 161.8542 -266873.0300 -222061.7257 161.8542 -1393.2037 -2547.3517 921491.4634 -1393.2037 -2547.3517
ENERGY: 329 21066.6665 18910.0874 5668.0553 187.7546 -335996.4118 22586.9565 0.0000 0.0000 45124.3162 -222452.5753 164.1499 -267576.8915 -222059.3364 164.1499 -2499.2289 -2610.9951 921491.4634 -2499.2289 -2610.9951
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 330 21142.6834 18933.5041 5673.1988 187.2569 -336566.3109 22617.7578 0.0000 0.0000 45495.0143 -222516.8955 165.4984 -268011.9098 -222062.1148 165.4984 -3602.9588 -2673.3211 921491.4634 -3602.9588 -2673.3211
ENERGY: 331 21864.6854 19091.0590 5680.9136 186.3262 -336735.1743 22637.2714 0.0000 0.0000 44806.2162 -222468.7026 162.9927 -267274.9188 -222063.3969 162.9927 -4373.7646 -2707.8810 921491.4634 -4373.7646 -2707.8810
ENERGY: 332 22513.8604 19292.8540 5689.3391 185.0893 -336383.5018 22636.4043 0.0000 0.0000 43697.6286 -222368.3261 158.9600 -266065.9547 -222061.8460 158.9600 -4514.5070 -2704.7030 921491.4634 -4514.5070 -2704.7030
ENERGY: 333 21854.9974 19482.7898 5696.6505 183.7309 -335681.4580 22608.9728 0.0000 0.0000 43501.2418 -222353.0747 158.2456 -265854.3166 -222052.0751 158.2456 -3943.3087 -2666.2161 921491.4634 -3943.3087 -2666.2161
ENERGY: 334 20023.4851 19603.2616 5701.0454 182.3864 -334880.5300 22564.8641 0.0000 0.0000 44357.3050 -222448.1824 161.3597 -266805.4874 -222049.6959 161.3597 -2855.3039 -2607.1877 921491.4634 -2855.3039 -2607.1877
ENERGY: 335 18726.9585 19647.0451 5701.6423 181.1975 -334325.9455 22528.7344 0.0000 0.0000 45026.6263 -222513.7413 163.7945 -267540.3676 -222047.5431 163.7945 -1753.1270 -2542.6964 921491.4634 -1753.1270 -2542.6964
ENERGY: 336 19127.9134 19639.0997 5698.6022 180.2744 -334271.7857 22519.6996 0.0000 0.0000 44649.6648 -222456.5316 162.4232 -267106.1963 -222055.6201 162.4232 -1093.5007 -2488.8703 921491.4634 -1093.5007 -2488.8703
ENERGY: 337 20420.1633 19649.7066 5693.3319 179.7347 -334824.3559 22536.4221 0.0000 0.0000 43995.5997 -222349.3977 160.0439 -266344.9974 -222040.1025 160.0439 -1064.7184 -2460.5860 921491.4634 -1064.7184 -2460.5860
ENERGY: 338 21007.5745 19722.4645 5687.5590 179.5437 -335808.8620 22564.1943 0.0000 0.0000 44285.9171 -222361.6089 161.1000 -266647.5260 -222041.5958 161.1000 -1500.9499 -2462.8576 921491.4634 -1500.9499 -2462.8576
ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5159 22593.0216 0.0000 0.0000 45359.3477 -222474.1120 165.0048 -267833.4597 -222043.8630 165.0048 -2199.9375 -2485.1215 921491.4634 -2199.9375 -2485.1215
TIMING: 340 CPU: 160.943, 0.460089/step Wall: 160.943, 0.460089/step, 0.0204484 hours remaining, 3222.019531 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 20139.5372 5681.9995 179.9655 -337821.3678 22621.7135 0.0000 0.0000 45758.5728 -222540.9725 166.4571 -268299.5453 -222070.3953 166.4571 -2966.9707 -2503.9484 921491.4634 -2966.9707 -2503.9484
ENERGY: 341 22051.8625 20407.8962 5684.3134 180.4786 -338209.1661 22646.3197 0.0000 0.0000 44797.5820 -222440.7138 162.9613 -267238.2958 -222054.5348 162.9613 -3585.3812 -2498.5442 921491.4634 -3585.3812 -2498.5442
ENERGY: 342 22895.9212 20582.1009 5689.2420 181.0293 -337942.4470 22653.2570 0.0000 0.0000 43612.4990 -222328.3976 158.6503 -265940.8966 -222054.3602 158.6503 -3711.7546 -2460.9855 921491.4634 -3711.7546 -2460.9855
ENERGY: 343 21993.5595 20596.8904 5695.1198 181.5548 -337132.3414 22633.1271 0.0000 0.0000 43686.5574 -222345.5323 158.9197 -266032.0897 -222053.2449 158.9197 -3217.8263 -2399.3475 921491.4634 -3217.8263 -2399.3475
ENERGY: 344 19898.5082 20447.2065 5699.9573 182.0106 -336095.2671 22596.5927 0.0000 0.0000 44790.9361 -222480.0557 162.9371 -267270.9919 -222071.3576 162.9371 -2338.1161 -2329.7492 921491.4634 -2338.1161 -2329.7492
ENERGY: 345 18694.7360 20199.0879 5702.3270 182.4513 -335224.1270 22568.7535 0.0000 0.0000 45351.4658 -222525.3054 164.9762 -267876.7711 -222058.0553 164.9762 -1576.2391 -2261.7959 921491.4634 -1576.2391 -2261.7959
ENERGY: 346 19350.9890 19892.9540 5701.0894 182.7368 -334783.0717 22565.1336 0.0000 0.0000 44652.5018 -222437.6671 162.4335 -267090.1689 -222056.8254 162.4335 -1239.3022 -2211.7780 921491.4634 -1239.3022 -2211.7780
ENERGY: 347 20669.8295 19583.9408 5696.3950 182.8447 -334881.4381 22581.1981 0.0000 0.0000 43831.1328 -222336.0974 159.4456 -266167.2301 -222056.9472 159.4456 -1358.8145 -2194.9211 921491.4634 -1358.8145 -2194.9211
ENERGY: 348 21062.2471 19315.9901 5689.3479 182.7918 -335425.6666 22604.2200 0.0000 0.0000 44195.9876 -222375.0821 160.7729 -266571.0697 -222064.0949 160.7729 -1766.2765 -2218.9157 921491.4634 -1766.2765 -2218.9157
ENERGY: 349 20718.9515 19143.3229 5681.9008 182.6959 -336197.3781 22630.4374 0.0000 0.0000 45349.6295 -222490.4401 164.9695 -267840.0696 -222056.3110 164.9695 -2336.6405 -2270.6249 921491.4634 -2336.6405 -2270.6249
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 -336836.8355 22661.9754 0.0000 0.0000 45710.0737 -222530.3107 166.2807 -268240.3844 -222058.0878 166.2807 -2896.5507 -2326.8867 921491.4634 -2896.5507 -2326.8867
ENERGY: 351 22235.3178 19085.8714 5672.3994 182.3762 -337072.3448 22693.2957 0.0000 0.0000 44770.4139 -222432.6705 162.8625 -267203.0844 -222058.6357 162.8625 -3254.0185 -2369.0507 921491.4634 -3254.0185 -2369.0507
ENERGY: 352 22912.9247 19180.1283 5672.7329 182.2243 -336794.7860 22708.6919 0.0000 0.0000 43795.3995 -222342.6843 159.3156 -266138.0838 -222059.3899 159.3156 -3190.0136 -2394.0290 921491.4634 -3190.0136 -2394.0290
ENERGY: 353 21825.9775 19344.0939 5676.6445 182.1014 -336147.6554 22699.4232 0.0000 0.0000 44043.1857 -222376.2293 160.2170 -266419.4149 -222047.6764 160.2170 -2709.1542 -2407.4664 921491.4634 -2709.1542 -2407.4664
ENERGY: 354 19814.0383 19544.5094 5682.7360 181.9868 -335375.1829 22676.8666 0.0000 0.0000 44983.0757 -222491.9701 163.6361 -267475.0458 -222046.2244 163.6361 -2040.9900 -2415.4742 921491.4634 -2040.9900 -2415.4742
ENERGY: 355 18879.8419 19773.7511 5689.2466 181.9196 -334823.9963 22664.4420 0.0000 0.0000 45120.2679 -222514.5272 164.1351 -267634.7951 -222044.8384 164.1351 -1600.3171 -2424.6827 921491.4634 -1600.3171 -2424.6827
ENERGY: 356 19622.4371 20015.8111 5694.4280 181.9402 -334758.7697 22674.4078 0.0000 0.0000 44153.0887 -222416.6567 160.6168 -266569.7453 -222053.0963 160.6168 -1622.0265 -2446.8266 921491.4634 -1622.0265 -2446.8266
ENERGY: 357 20687.2712 20255.1057 5697.1708 182.0215 -335288.0649 22700.2948 0.0000 0.0000 43438.0179 -222328.1832 158.0156 -265766.2010 -222042.2331 158.0156 -2061.3608 -2486.6663 921491.4634 -2061.3608 -2486.6663
ENERGY: 358 20785.4067 20424.8430 5696.9833 182.1295 -336225.9480 22730.2417 0.0000 0.0000 44019.5822 -222386.7617 160.1311 -266406.3438 -222043.9946 160.1311 -2636.8580 -2541.3593 921491.4634 -2636.8580 -2541.3593
ENERGY: 359 20493.6442 20484.4984 5694.4425 182.1894 -337270.5927 22762.0666 0.0000 0.0000 45152.8977 -222500.8541 164.2538 -267653.7517 -222046.1002 164.2538 -3161.2176 -2593.4281 921491.4634 -3161.2176 -2593.4281
TIMING: 360 CPU: 170.14, 0.459877/step Wall: 170.14, 0.459877/step, 0.0178841 hours remaining, 3222.019531 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 20418.0333 5690.9152 182.1442 -338077.5501 22797.1676 0.0000 0.0000 45362.4567 -222514.2522 165.0161 -267876.7089 -222065.3874 165.0161 -3505.9500 -2622.8571 921491.4634 -3505.9500 -2622.8571
ENERGY: 361 22462.8272 20259.6925 5688.3192 181.9496 -338397.1517 22827.2219 0.0000 0.0000 44580.8519 -222396.2895 162.1729 -266977.1414 -222052.4538 162.1729 -3542.5440 -2618.5018 921491.4634 -3542.5440 -2618.5018
ENERGY: 362 22808.6000 20031.2788 5688.3204 181.6678 -338079.7603 22835.7524 0.0000 0.0000 44200.9548 -222333.1859 160.7909 -266534.1408 -222051.2755 160.7909 -3087.0695 -2583.1905 921491.4634 -3087.0695 -2583.1905
ENERGY: 363 21303.6022 19794.1186 5692.1162 181.3427 -337235.0080 22818.0650 0.0000 0.0000 45033.6620 -222412.1012 163.8201 -267445.7632 -222049.5298 163.8201 -2242.6818 -2529.7063 921491.4634 -2242.6818 -2529.7063
ENERGY: 364 19323.8978 19612.6012 5699.8913 181.0103 -336175.1991 22790.5191 0.0000 0.0000 46034.3481 -222532.9312 167.4603 -268567.2793 -222068.5917 167.4603 -1420.0427 -2476.3756 921491.4634 -1420.0427 -2476.3756
ENERGY: 365 18830.5840 19548.3418 5710.7559 180.6857 -335316.0960 22775.7829 0.0000 0.0000 45760.0882 -222509.8576 166.4626 -268269.9458 -222057.4402 166.4626 -1100.2608 -2433.4822 921491.4634 -1100.2608 -2433.4822
ENERGY: 366 19854.2637 19578.5646 5722.5903 180.3919 -334923.1919 22780.3500 0.0000 0.0000 44422.2467 -222384.7848 161.5959 -266807.0315 -222057.2776 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863
ENERGY: 367 20741.0595 19662.8831 5732.9484 180.1165 -335098.3148 22794.3492 0.0000 0.0000 43662.6180 -222324.3400 158.8326 -265986.9579 -222058.3712 158.8326 -2104.1273 -2437.9268 921491.4634 -2104.1273 -2437.9268
ENERGY: 368 20561.5938 19748.2117 5739.6691 179.8275 -335728.0864 22808.6650 0.0000 0.0000 44272.8400 -222417.2792 161.0524 -266690.1192 -222068.2911 161.0524 -2928.4884 -2487.3069 921491.4634 -2928.4884 -2487.3069
ENERGY: 369 20346.9678 19812.6204 5741.6370 179.5048 -336580.3298 22825.3357 0.0000 0.0000 45155.6303 -222518.6339 164.2638 -267674.2641 -222061.0999 164.2638 -3666.9888 -2542.4572 921491.4634 -3666.9888 -2542.4572
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3704 19815.7283 5738.6028 179.1429 -337296.0546 22846.3047 0.0000 0.0000 44920.4940 -222493.4115 163.4084 -267413.9055 -222062.2624 163.4084 -4081.4432 -2576.8188 921491.4634 -4081.4432 -2576.8188
ENERGY: 371 22799.2768 19758.4809 5731.5881 178.8004 -337606.4362 22861.3508 0.0000 0.0000 43904.8959 -222372.0432 159.7139 -266276.9391 -222061.9337 159.7139 -3956.1477 -2578.2816 921491.4634 -3956.1477 -2578.2816
ENERGY: 372 22964.3596 19665.2852 5722.4284 178.5955 -337391.7867 22854.0834 0.0000 0.0000 43672.6552 -222334.3793 158.8691 -266007.0346 -222060.3197 158.8691 -3189.3382 -2552.6174 921491.4634 -3189.3382 -2552.6174
ENERGY: 373 21253.1600 19603.3419 5713.4759 178.7080 -336784.3111 22822.4878 0.0000 0.0000 44782.9946 -222430.1430 162.9082 -267213.1375 -222050.3115 162.9082 -2037.0651 -2511.6657 921491.4634 -2037.0651 -2511.6657
ENERGY: 374 19285.9368 19613.0722 5706.5680 179.1985 -336019.1233 22785.5045 0.0000 0.0000 45912.3275 -222536.5157 167.0164 -268448.8432 -222048.2691 167.0164 -983.4309 -2469.0311 921491.4634 -983.4309 -2469.0311
ENERGY: 375 18893.7029 19735.2395 5703.0316 180.0533 -335443.7684 22766.6830 0.0000 0.0000 45660.9719 -222504.0862 166.1021 -268165.0581 -222047.0945 166.1021 -539.4863 -2439.8662 921491.4634 -539.4863 -2439.8662
ENERGY: 376 19884.0272 19962.1764 5703.2011 181.1433 -335321.8626 22772.8697 0.0000 0.0000 44434.3275 -222384.1174 161.6399 -266818.4449 -222050.5528 161.6399 -874.6223 -2439.6903 921491.4634 -874.6223 -2439.6903
ENERGY: 377 20646.4608 20251.1592 5706.5522 182.3248 -335763.5794 22794.3770 0.0000 0.0000 43848.2753 -222334.4301 159.5080 -266182.7054 -222041.4011 159.5080 -1819.5857 -2472.4986 921491.4634 -1819.5857 -2472.4986
ENERGY: 378 20473.8101 20495.6593 5711.4639 183.2952 -336584.2270 22821.5833 0.0000 0.0000 44474.7533 -222423.6619 161.7869 -266898.4152 -222044.3966 161.7869 -2972.9872 -2523.3499 921491.4634 -2972.9872 -2523.3499
ENERGY: 379 20419.4577 20623.8790 5716.2160 183.8420 -337495.6086 22854.5149 0.0000 0.0000 45185.6410 -222512.0580 164.3729 -267697.6991 -222047.0127 164.3729 -3997.4170 -2563.3072 921491.4634 -3997.4170 -2563.3072
TIMING: 380 CPU: 179.33, 0.459496/step Wall: 179.33, 0.459496/step, 0.0153165 hours remaining, 3222.019531 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 20605.4118 5719.3306 183.8284 -338176.3444 22892.6525 0.0000 0.0000 44833.7900 -222483.2182 163.0930 -267317.0081 -222063.6480 163.0930 -4580.2700 -2564.2101 921491.4634 -4580.2700 -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 ============== 191.413
LDB: Largest compute 230 load 0.523781 is 1.1% of average load 45.572127
LDB: Average compute 0.063841 is 0.1% of average load 45.572127
LDB: TIME 191.415 LOAD: AVG 45.5721 MAX 45.991 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.02 MB
LDB: TIME 191.415 LOAD: AVG 45.5721 MAX 45.991 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.02 MB
LDB: TIME 191.415 LOAD: AVG 45.5721 MAX 45.991 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.02 MB
LDB: ============== END OF LOAD BALANCING =============== 191.416
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.417
Info: Benchmark time: 4 CPUs 0.459854 s/step 5.32238 days/ns 3222.02 MB memory
TIMING: 400 CPU: 188.524, 0.459712/step Wall: 188.524, 0.459712/step, 0.0127698 hours remaining, 3222.019531 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 22444.0480 19835.9106 5715.8942 173.8391 -338107.6277 23109.6368 0.0000 0.0000 44436.8100 -222391.4889 161.6489 -266828.2989 -222049.2225 161.6489 -4939.3797 -2681.7027 921491.4634 -4939.3797 -2681.7027
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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 20661.9893 5710.0857 195.6953 -336157.5850 23063.1707 0.0000 0.0000 44200.2851 -222384.0420 160.7885 -266584.3270 -222052.9643 160.7885 -282.7616 -2224.6898 921491.4634 -282.7616 -2224.6898
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ENERGY: 418 20154.6649 20457.0906 5705.5848 188.6536 -336970.7853 23098.6718 0.0000 0.0000 44915.1419 -222450.9777 163.3889 -267366.1196 -222046.7091 163.3889 -671.8547 -2269.9923 921491.4634 -671.8547 -2269.9923
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TIMING: 420 CPU: 197.687, 0.458103/step Wall: 197.687, 0.458103/step, 0.0101801 hours remaining, 3222.019531 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 438 19935.1533 20278.6094 5724.6884 179.3848 -336899.4561 23173.5512 0.0000 0.0000 45148.1318 -222459.9372 164.2365 -267608.0690 -222051.5667 164.2365 -1493.0941 -2145.0881 921491.4634 -1493.0941 -2145.0881
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TIMING: 440 CPU: 206.849, 0.45811/step Wall: 206.849, 0.45811/step, 0.00763517 hours remaining, 3222.019531 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 447 19914.2850 19416.0210 5722.2107 191.8641 -335769.4395 23282.7453 0.0000 0.0000 44816.5085 -222425.8049 163.0301 -267242.3133 -222046.8342 163.0301 -1993.3114 -2253.0604 921491.4634 -1993.3114 -2253.0604
ENERGY: 448 20187.5923 19583.6799 5722.5765 188.5554 -336503.1795 23303.8899 0.0000 0.0000 45065.6672 -222451.2184 163.9365 -267516.8856 -222059.3480 163.9365 -2372.1879 -2303.7899 921491.4634 -2372.1879 -2303.7899
ENERGY: 449 20877.4058 19832.6984 5723.5713 184.8596 -337500.9066 23334.5918 0.0000 0.0000 45101.1678 -222446.6119 164.0657 -267547.7796 -222047.7099 164.0657 -2827.1080 -2356.1408 921491.4634 -2827.1080 -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 21754.4850 20108.1297 5724.4776 181.0898 -338419.3243 23364.6238 0.0000 0.0000 44854.3098 -222432.2086 163.1677 -267286.5184 -222048.7860 163.1677 -3116.6755 -2394.3897 921491.4634 -3116.6755 -2394.3897
ENERGY: 451 22355.5899 20357.7252 5724.7144 177.6517 -338952.0902 23381.8002 0.0000 0.0000 44542.6988 -222411.9100 162.0341 -266954.6088 -222048.8245 162.0341 -3074.2533 -2405.7798 921491.4634 -3074.2533 -2405.7798
ENERGY: 452 22246.2015 20536.0131 5723.8953 174.8859 -338927.1535 23378.0939 0.0000 0.0000 44452.9196 -222415.1442 161.7075 -266868.0637 -222059.6373 161.7075 -2659.9607 -2384.7570 921491.4634 -2659.9607 -2384.7570
ENERGY: 453 21399.8728 20641.1308 5722.2879 173.1350 -338392.7932 23354.5903 0.0000 0.0000 44683.7032 -222418.0732 162.5470 -267101.7765 -222043.5374 162.5470 -2048.3341 -2342.4670 921491.4634 -2048.3341 -2342.4670
ENERGY: 454 20248.3382 20654.1371 5720.2218 172.3637 -337567.1414 23320.6897 0.0000 0.0000 45008.1465 -222443.2444 163.7273 -267451.3909 -222041.8394 163.7273 -1453.4582 -2293.1452 921491.4634 -1453.4582 -2293.1452
ENERGY: 455 19486.7907 20584.7118 5718.4844 172.5169 -336790.6453 23290.4019 0.0000 0.0000 45086.5790 -222451.1606 164.0126 -267537.7395 -222040.8572 164.0126 -1151.8827 -2255.8573 921491.4634 -1151.8827 -2255.8573
ENERGY: 456 19493.3722 20440.6798 5717.7556 173.4249 -336350.1073 23274.9627 0.0000 0.0000 44811.4726 -222438.4395 163.0118 -267249.9121 -222055.3485 163.0118 -1305.5006 -2245.5824 921491.4634 -1305.5006 -2245.5824
ENERGY: 457 20047.4931 20251.9432 5718.5580 174.9241 -336395.8162 23277.8271 0.0000 0.0000 44521.8705 -222403.2002 161.9583 -266925.0707 -222049.4132 161.9583 -1906.4166 -2263.5014 921491.4634 -1906.4166 -2263.5014
ENERGY: 458 20585.8436 20019.2721 5720.7061 176.6081 -336835.0956 23294.7169 0.0000 0.0000 44632.7889 -222405.1599 162.3618 -267037.9488 -222051.2822 162.3618 -2684.6988 -2301.0428 921491.4634 -2684.6988 -2301.0428
ENERGY: 459 20903.4944 19784.9688 5724.0022 178.1985 -337468.1641 23318.6980 0.0000 0.0000 45113.9370 -222444.8652 164.1121 -267558.8022 -222053.1411 164.1121 -3350.5832 -2341.5797 921491.4634 -3350.5832 -2341.5797
TIMING: 460 CPU: 216.006, 0.457862/step Wall: 216.006, 0.457862/step, 0.00508735 hours remaining, 3222.019531 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 21262.6136 19597.9063 5728.0972 179.4910 -338014.3765 23341.7998 0.0000 0.0000 45423.8569 -222480.6116 165.2395 -267904.4686 -222064.6836 165.2395 -3669.8201 -2365.2413 921491.4634 -3669.8201 -2365.2413
ENERGY: 461 21862.8762 19507.1076 5732.5753 180.4333 -338251.6215 23355.3932 0.0000 0.0000 45154.6140 -222458.6219 164.2601 -267613.2359 -222058.0507 164.2601 -3556.1666 -2361.1801 921491.4634 -3556.1666 -2361.1801
ENERGY: 462 22264.2258 19487.8111 5736.4823 180.9531 -337988.7170 23351.1083 0.0000 0.0000 44559.9290 -222408.2074 162.0968 -266968.1364 -222056.7214 162.0968 -2954.8201 -2323.4252 921491.4634 -2954.8201 -2323.4252
ENERGY: 463 21821.1795 19513.9018 5738.9361 181.1160 -337284.1029 23326.9475 0.0000 0.0000 44313.4568 -222388.5652 161.2002 -266702.0220 -222054.6242 161.2002 -2012.4426 -2264.0779 921491.4634 -2012.4426 -2264.0779
ENERGY: 464 20535.2462 19559.9275 5739.2518 181.0096 -336389.3839 23291.1939 0.0000 0.0000 44654.0266 -222428.7283 162.4391 -267082.7548 -222058.5727 162.4391 -1050.9228 -2205.5268 921491.4634 -1050.9228 -2205.5268
ENERGY: 465 19322.7827 19631.8856 5737.2899 180.7155 -335701.1531 23259.7389 0.0000 0.0000 45094.5688 -222474.1718 164.0416 -267568.7406 -222052.9386 164.0416 -512.3347 -2174.4008 921491.4634 -512.3347 -2174.4008
ENERGY: 466 19088.4511 19708.3581 5733.2107 180.2808 -335443.7721 23245.0602 0.0000 0.0000 45020.7907 -222467.6204 163.7733 -267488.4112 -222052.9783 163.7733 -630.3315 -2182.6710 921491.4634 -630.3315 -2182.6710
ENERGY: 467 19841.8071 19783.1740 5727.6704 179.7757 -335721.0944 23249.4528 0.0000 0.0000 44523.6664 -222415.5480 161.9649 -266939.2144 -222054.3493 161.9649 -1393.6029 -2232.5923 921491.4634 -1393.6029 -2232.5923
ENERGY: 468 20761.8482 19845.4939 5721.5090 179.2779 -336451.5658 23265.8124 0.0000 0.0000 44291.6584 -222385.9662 161.1209 -266677.6246 -222056.3590 161.1209 -2508.6713 -2314.1340 921491.4634 -2508.6713 -2314.1340
ENERGY: 469 21236.3013 19910.2016 5715.6824 178.8504 -337458.3192 23284.3960 0.0000 0.0000 44720.3202 -222412.5672 162.6802 -267132.8874 -222046.0749 162.6802 -3596.7405 -2405.7972 921491.4634 -3596.7405 -2405.7972
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1728 19972.8929 5710.9491 178.5947 -338383.2497 23297.0671 0.0000 0.0000 45346.4575 -222466.1156 164.9579 -267812.5731 -222047.6088 164.9579 -4259.6994 -2477.6831 921491.4634 -4259.6994 -2477.6831
ENERGY: 471 21732.8677 20054.6829 5707.9627 178.5890 -338913.2441 23297.5083 0.0000 0.0000 45471.3366 -222470.2970 165.4122 -267941.6336 -222047.5358 165.4122 -4290.5683 -2504.3175 921491.4634 -4290.5683 -2504.3175
ENERGY: 472 22081.2363 20161.5546 5707.0091 178.9047 -338870.6760 23279.4490 0.0000 0.0000 45028.5294 -222433.9930 163.8014 -267462.5224 -222059.5059 163.8014 -3659.7361 -2479.9184 921491.4634 -3659.7361 -2479.9184
ENERGY: 473 21866.1365 20289.3420 5707.9843 179.6165 -338307.7185 23240.7362 0.0000 0.0000 44634.5171 -222389.3860 162.3681 -267023.9031 -222043.8540 162.3681 -2556.3617 -2408.1658 921491.4634 -2556.3617 -2408.1658
ENERGY: 474 20842.9705 20372.0980 5710.2161 180.7466 -337438.4548 23189.2347 0.0000 0.0000 44733.2306 -222409.9583 162.7272 -267143.1889 -222041.2620 162.7272 -1295.5526 -2316.2728 921491.4634 -1295.5526 -2316.2728
ENERGY: 475 19674.2081 20371.7668 5712.9876 182.2512 -336604.2310 23142.3817 0.0000 0.0000 45070.2139 -222450.4217 163.9531 -267520.6357 -222039.4531 163.9531 -344.6451 -2232.2126 921491.4634 -344.6451 -2232.2126
ENERGY: 476 19235.7863 20282.0270 5715.7683 184.0125 -336100.0901 23115.8465 0.0000 0.0000 45106.0634 -222460.5862 164.0835 -267566.6495 -222053.6138 164.0835 -92.4051 -2183.0653 921491.4634 -92.4051 -2183.0653
ENERGY: 477 19704.7251 20145.9810 5718.4976 185.9230 -336101.8789 23114.2938 0.0000 0.0000 44812.3208 -222420.1375 163.0149 -267232.4583 -222044.8412 163.0149 -667.4946 -2171.8229 921491.4634 -667.4946 -2171.8229
ENERGY: 478 20493.4777 19974.7636 5721.0254 187.7262 -336537.4036 23131.2458 0.0000 0.0000 44627.0334 -222402.1315 162.3409 -267029.1649 -222047.4107 162.3409 -1807.1604 -2198.7957 921491.4634 -1807.1604 -2198.7957
ENERGY: 479 21125.3056 19793.3956 5723.3295 189.2099 -337215.5839 23156.6770 0.0000 0.0000 44802.1580 -222425.5083 162.9779 -267227.6664 -222050.5460 162.9779 -3089.8515 -2246.7918 921491.4634 -3089.8515 -2246.7918
TIMING: 480 CPU: 225.155, 0.457458/step Wall: 225.155, 0.457458/step, 0.00254143 hours remaining, 3222.019531 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0325 19623.1966 5725.3111 190.1901 -337854.6789 23181.5116 0.0000 0.0000 45051.6818 -222458.7553 163.8856 -267510.4371 -222064.6212 163.8856 -4077.7327 -2291.4894 921491.4634 -4077.7327 -2291.4894
ENERGY: 481 22092.4854 19510.0435 5727.0953 190.6351 -338199.2485 23196.7956 0.0000 0.0000 45041.3371 -222440.8566 163.8480 -267482.1936 -222052.5268 163.8480 -4466.2396 -2305.6735 921491.4634 -4466.2396 -2305.6735
ENERGY: 482 22186.3470 19466.6796 5728.4964 190.3598 -338044.5424 23192.7471 0.0000 0.0000 44865.8522 -222414.0603 163.2096 -267279.9125 -222051.4115 163.2096 -4059.3101 -2278.0618 921491.4634 -4059.3101 -2278.0618
ENERGY: 483 21553.1416 19511.5746 5729.5660 189.3227 -337426.2192 23165.8737 0.0000 0.0000 44861.8973 -222414.8432 163.1953 -267276.7406 -222048.7675 163.1953 -2964.1726 -2216.4119 921491.4634 -2964.1726 -2216.4119
ENERGY: 484 20460.8927 19631.1939 5730.2465 187.5455 -336590.8888 23126.1348 0.0000 0.0000 45003.6037 -222451.2717 163.7107 -267454.8754 -222059.8741 163.7107 -1565.2426 -2143.1850 921491.4634 -1565.2426 -2143.1850
ENERGY: 485 19688.7722 19800.2990 5730.5256 185.2458 -335902.5868 23092.8467 0.0000 0.0000 44955.5730 -222449.3246 163.5360 -267404.8976 -222045.9606 163.5360 -422.1571 -2086.8736 921491.4634 -422.1571 -2086.8736
ENERGY: 486 19602.5429 19954.8173 5729.7198 182.4662 -335612.3568 23080.3804 0.0000 0.0000 44645.9121 -222416.5181 162.4096 -267062.4303 -222044.6760 162.4096 87.3179 -2070.0983 921491.4634 87.3179 -2070.0983
ENERGY: 487 19881.0927 20072.0209 5727.4348 179.4360 -335846.4480 23091.0540 0.0000 0.0000 44503.3498 -222392.0599 161.8910 -266895.4097 -222045.2407 161.8910 -192.2347 -2106.8841 921491.4634 -192.2347 -2106.8841
ENERGY: 488 20125.2098 20156.1357 5723.5441 176.4338 -336552.5449 23118.8613 0.0000 0.0000 44827.0562 -222425.3041 163.0685 -267252.3603 -222057.1938 163.0685 -1145.7533 -2194.6680 921491.4634 -1145.7533 -2194.6680
ENERGY: 489 20526.8869 20236.4604 5718.5749 173.8639 -337540.4651 23156.7307 0.0000 0.0000 45266.1010 -222461.8473 164.6656 -267727.9483 -222045.6086 164.6656 -2511.2403 -2316.7066 921491.4634 -2511.2403 -2316.7066
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7487 20292.9017 5712.8912 171.8438 -338458.1357 23196.4875 0.0000 0.0000 45213.5634 -222459.6994 164.4745 -267673.2628 -222048.2208 164.4745 -3823.4037 -2437.4154 921491.4634 -3823.4037 -2437.4154
ENERGY: 491 22430.4640 20312.1356 5707.3795 170.5404 -338984.5791 23226.0935 0.0000 0.0000 44733.0092 -222404.9568 162.7264 -267137.9661 -222049.4638 162.7264 -4629.6933 -2524.6214 921491.4634 -4629.6933 -2524.6214
ENERGY: 492 22612.9549 20289.6807 5702.9944 170.0207 -338937.5815 23232.7204 0.0000 0.0000 44542.1953 -222387.0150 162.0323 -266929.2103 -222060.3860 162.0323 -4606.8524 -2557.4729 921491.4634 -4606.8524 -2557.4729
ENERGY: 493 21558.2189 20260.7372 5700.7779 170.3200 -338358.0634 23214.0536 0.0000 0.0000 45033.8232 -222420.1326 163.8207 -267453.9558 -222046.5900 163.8207 -3796.3820 -2540.0996 921491.4634 -3796.3820 -2540.0996
ENERGY: 494 20068.3367 20225.0260 5700.9806 171.2193 -337454.3838 23183.0795 0.0000 0.0000 45622.2479 -222483.4939 165.9612 -268105.7418 -222044.0867 165.9612 -2500.8994 -2482.1068 921491.4634 -2500.8994 -2482.1068
ENERGY: 495 19383.2464 20186.8301 5703.5926 172.5416 -336566.9890 23159.4625 0.0000 0.0000 45484.1233 -222477.1925 165.4587 -267961.3158 -222041.5563 165.4587 -1249.6839 -2407.3055 921491.4634 -1249.6839 -2407.3055
ENERGY: 496 19722.4836 20130.6474 5708.0350 174.0933 -335998.7156 23154.2636 0.0000 0.0000 44699.5269 -222409.6657 162.6046 -267109.1926 -222049.0667 162.6046 -478.8997 -2343.4749 921491.4634 -478.8997 -2343.4749
ENERGY: 497 20212.6670 20059.9179 5713.4613 175.7242 -335952.5041 23166.3546 0.0000 0.0000 44261.0285 -222363.3507 161.0095 -266624.3792 -222042.7497 161.0095 -421.0231 -2316.7926 921491.4634 -421.0231 -2316.7926
ENERGY: 498 20182.0164 19957.1220 5718.5597 177.2604 -336366.4931 23189.3586 0.0000 0.0000 44728.2530 -222413.9230 162.7091 -267142.1761 -222044.5217 162.7091 -993.4676 -2331.6470 921491.4634 -993.4676 -2331.6470
ENERGY: 499 20158.0674 19847.7314 5722.4090 178.6361 -337058.4821 23219.2405 0.0000 0.0000 45439.2641 -222493.1336 165.2956 -267932.3977 -222047.2059 165.2956 -2020.8683 -2376.3388 921491.4634 -2020.8683 -2376.3388
Info: Benchmark time: 4 CPUs 0.457077 s/step 5.29024 days/ns 3222.02 MB memory
TIMING: 500 CPU: 234.232, 0.453857/step Wall: 234.232, 0.453857/step, 0 hours remaining, 3222.019531 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 20974.8932 19756.6589 5724.4523 179.8271 -337741.4193 23251.1010 0.0000 0.0000 45359.0774 -222495.4092 165.0039 -267854.4867 -222061.0910 165.0039 -3197.5165 -2425.4141 921491.4634 -3197.5165 -2425.4141
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500
WRITING COORDINATES TO OUTPUT FILE AT STEP 500
The last position output (seq=-2) takes 0.002 seconds, 3227.469 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3227.469 MB of memory in use
====================================================
WallClock: 238.011047 CPUTime: 238.011047 Memory: 3227.468750 MB
[Partition 0][Node 0] End of program
Application 287065 resources: utime ~939s, stime ~14s, Rss ~126944, inblocks ~66494, outblocks ~71264
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson280823038294547979.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}
