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
158095.jyc
['/scratch/jenkins/applications/namd/2.10']
/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2)
Charm++> Running on Gemini (GNI) with 4 processes
Charm++> static SMSG
Charm++> SMSG memory: 19.8KB
Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit)
Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB
Charm++> Cray TLB page size: 2048K
Charm++> Running in non-SMP mode: numPes 4
Charm++> Using recursive bisection (scheme 3) for topology aware partitions
Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 1 unique compute nodes (32-way SMP).
Info: NAMD 2.10 for CRAY-XT-ugni
Info:
Info: Please visit http://www.ks.uiuc.edu/Research/namd/
Info: for updates, documentation, and support information.
Info:
Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005)
Info: in all publications reporting results obtained with NAMD.
Info:
Info: Based on Charm++/Converse 60601 for gni-crayxc
Info: Built Sun Apr 3 22:39:39 CDT 2016 by inca on jyc1
Info: Running on 4 processors, 4 nodes, 1 physical nodes.
Info: CPU topology information available.
Info: Charm++/Converse parallel runtime startup completed at 0.006233 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/2016-04-03T23:57:02.040736/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: 1.49057
Info: TIME FOR READING PDB FILE: 0.339684
Info:
Info: ****************************
Info: STRUCTURE SUMMARY:
Info: 92224 ATOMS
Info: 70660 BONDS
Info: 74136 ANGLES
Info: 74130 DIHEDRALS
Info: 1402 IMPROPERS
Info: 0 CROSSTERMS
Info: 0 EXCLUSIONS
Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE)
Info: 276669 DEGREES OF FREEDOM
Info: 32992 HYDROGEN GROUPS
Info: 4 ATOMS IN LARGEST HYDROGEN GROUP
Info: 32992 MIGRATION GROUPS
Info: 4 ATOMS IN LARGEST MIGRATION GROUP
Info: TOTAL MASS = 553785 amu
Info: TOTAL CHARGE = -14 e
Info: MASS DENSITY = 0.997951 g/cm^3
Info: ATOM DENSITY = 0.100081 atoms/A^3
Info: *****************************
Info:
Info: Entering startup at 2.78533 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.000180882 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.196511 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 0.000993454 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.00011146 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.000376663 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.000103985 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 0.0450365 s, 3168.38 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 0.424567 s, 3168.38 MB of memory in use
Info: Startup phase 8 took 0.00753831 s, 3176.38 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.000483782 s, 3176.38 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.00562603 s, 3176.38 MB of memory in use
Info: Startup phase 11 took 0.000193067 s, 3176.38 MB of memory in use
Info: Startup phase 12 took 0.000204727 s, 3176.38 MB of memory in use
Info: Finished startup at 3.46726 s, 3176.38 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 -355303.8941 24849.5776 0.0000 0.0000 58070.8721 -222575.0716 211.2459 -280645.9437 -223447.0523 211.2459 -3364.1641 -3048.1295 921491.4634 -3364.1641 -3048.1295
ENERGY: 5 13036.3492 26178.7950 4962.9626 158.6498 -352372.2979 25088.6262 0.0000 0.0000 59867.7844 -223079.1307 217.7825 -282946.9151 -223360.7370 217.7825 -2383.2338 -2851.6449 921491.4634 -2383.2338 -2851.6449
ENERGY: 6 18385.4956 25630.3461 5063.5878 191.5051 -349783.2221 25459.6294 0.0000 0.0000 52507.9934 -222544.6647 191.0096 -275052.6580 -223356.7151 191.0096 -2314.8217 -2605.9946 921491.4634 -2314.8217 -2605.9946
ENERGY: 7 27980.6007 23734.7915 5141.9525 220.6179 -347598.0128 25887.6534 0.0000 0.0000 42953.1287 -221679.2682 156.2517 -264632.3968 -223352.8553 156.2517 -2593.7691 -2341.6010 921491.4634 -2593.7691 -2341.6010
ENERGY: 8 28660.4003 21173.3706 5194.4399 243.5492 -345793.3011 26266.0174 0.0000 0.0000 42465.0707 -221790.4530 154.4763 -264255.5237 -223296.4332 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011
ENERGY: 9 20060.8538 18806.4011 5223.1938 258.7496 -344109.9404 26591.7245 0.0000 0.0000 50541.8171 -222627.2006 183.8572 -273169.0177 -223230.8088 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 14350.7487 17395.0176 5234.2194 265.4605 -342745.2673 26963.6414 0.0000 0.0000 55373.6415 -223162.5383 201.4341 -278536.1797 -223232.0105 201.4341 -586.8335 -1656.6310 921491.4634 -586.8335 -1656.6310
ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0268 27435.0793 0.0000 0.0000 49899.6949 -222651.4171 181.5214 -272551.1120 -223231.3830 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296
ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2134 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4816 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187
ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5484 28408.4744 0.0000 0.0000 38364.5171 -221841.4602 139.5596 -260205.9773 -223110.9489 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511
ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4722 28840.3575 0.0000 0.0000 43120.5707 -222527.8874 156.8608 -265648.4581 -223112.7586 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064
ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9011 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4425 -223114.1848 168.3335 -276.1129 -654.0185 921491.4634 -276.1129 -654.0185
ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7437 29909.1296 0.0000 0.0000 43310.7888 -222477.2333 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016
ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0862 -223067.7882 144.9912 -418.5179 -445.9262 921491.4634 -418.5179 -445.9262
ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8515 153.9085 -264.8020 -408.6301 921491.4634 -264.8020 -408.6301
ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5495 31434.4322 0.0000 0.0000 47714.3022 -222798.8270 173.5715 -270513.1292 -223071.3656 173.5715 41.9015 -392.2664 921491.4634 41.9015 -392.2664
LDB: ============= START OF LOAD BALANCING ============== 12.9874
LDB: ============== END OF LOAD BALANCING =============== 12.9875
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 12.988
TIMING: 20 CPU: 10.445, 0.474088/step Wall: 10.445, 0.474088/step, 0.0632117 hours remaining, 3217.539062 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 17965.5060 22054.9968 5321.8173 125.9640 -348206.1516 31862.6111 0.0000 0.0000 47960.4282 -222914.8282 174.4669 -270875.2564 -223082.7607 174.4669 -133.8116 -346.5459 921491.4634 -133.8116 -346.5459
ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5698 32291.6370 0.0000 0.0000 42039.3837 -222280.4759 152.9277 -264319.8596 -223063.1337 152.9277 -740.3955 -247.6204 921491.4634 -740.3955 -247.6204
ENERGY: 22 27739.0451 24128.7771 5344.8281 128.0343 -349763.5536 32625.8383 0.0000 0.0000 37948.0934 -221848.9372 138.0447 -259797.0306 -223062.3008 138.0447 -901.2301 -130.9897 921491.4634 -901.2301 -130.9897
ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6446 32798.0362 0.0000 0.0000 41280.9382 -222228.9633 150.1687 -263509.9016 -223063.4053 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474
ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3085 32880.6042 0.0000 0.0000 47144.4570 -222873.9442 171.4986 -270018.4012 -223056.8661 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533
ENERGY: 25 16917.9801 21778.2434 5454.8988 151.0023 -347594.2600 32989.6205 0.0000 0.0000 47486.3028 -222816.2121 172.7421 -270302.5149 -223053.2177 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279
ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8433 33136.3761 0.0000 0.0000 43029.5317 -222160.8744 156.5296 -265190.4061 -223051.5347 156.5296 769.4264 319.1966 921491.4634 769.4264 319.1966
ENERGY: 27 26456.6583 17946.7065 5557.4986 167.2901 -347403.8182 33225.3823 0.0000 0.0000 42147.2259 -221903.0565 153.3200 -264050.2824 -223051.1654 153.3200 220.6606 393.1595 921491.4634 220.6606 393.1595
ENERGY: 28 21041.4521 17329.1339 5601.2360 173.7564 -347813.2805 33197.2135 0.0000 0.0000 47975.5932 -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 -223138.0798 192.1348 -275955.3829 -223013.8479 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 30 18751.3178 19659.9906 5655.0732 182.5488 -348790.2988 33060.9284 0.0000 0.0000 48617.0317 -222863.4083 176.8554 -271480.4401 -223014.4702 176.8554 -820.6935 415.3193 921491.4634 -820.6935 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 -1451.9809 460.8912 921491.4634 -1451.9809 460.8912
ENERGY: 32 30068.2854 22087.7452 5665.1959 186.2529 -348469.1901 32843.5147 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1960 -222879.6159 130.8009 -898.8257 477.0667 921491.4634 -898.8257 477.0667
ENERGY: 33 21814.4413 21866.1208 5662.7076 186.8472 -347503.8046 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9806 -222875.1214 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050
ENERGY: 34 13147.3107 20822.2765 5661.3995 187.1344 -346393.9751 32190.4000 0.0000 0.0000 51261.5111 -223123.9430 186.4753 -274385.4541 -222873.5745 186.4753 2726.2719 368.4769 921491.4634 2726.2719 368.4769
ENERGY: 35 14939.6595 19533.2381 5664.6046 187.4826 -345707.8424 31926.7432 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5853 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950
ENERGY: 36 23992.4070 18619.4978 5673.2513 188.1412 -345737.5535 31727.7259 0.0000 0.0000 43465.0627 -222071.4677 158.1140 -265536.5304 -222792.6597 158.1140 1784.3269 140.1452 921491.4634 1784.3269 140.1452
ENERGY: 37 27662.2270 18555.9997 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5441 149.2771 -262817.3719 -222776.0506 149.2771 189.9687 -80.8845 921491.4634 189.9687 -80.8845
ENERGY: 38 21417.9356 19485.8051 5699.4394 190.5896 -347297.8749 31169.4569 0.0000 0.0000 46867.8924 -222466.7559 170.4925 -269334.6482 -222782.6198 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: 29.3843, 0.473195/step Wall: 29.3843, 0.473195/step, 0.0578349 hours remaining, 3218.832031 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: 38.8355, 0.472563/step Wall: 38.8355, 0.472563/step, 0.0551323 hours remaining, 3218.984375 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 50.8264
LDB: Largest compute 200 load 0.427546 is 1.2% of average load 36.803547
LDB: Average compute 0.051575 is 0.1% of average load 36.803547
LDB: Partitioning computes with target load 3.680355
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.056124
LDB: ============== END OF LOAD BALANCING =============== 50.8286
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 50.8295
Info: Initial time: 4 CPUs 0.473088 s/step 5.47556 days/ns 3219.42 MB memory
TIMING: 100 CPU: 48.276, 0.472021/step Wall: 48.276, 0.472021/step, 0.0524468 hours remaining, 3219.421875 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 ================ 60.2546
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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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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 180 CPU: 85.9057, 0.469523/step Wall: 85.9057, 0.469523/step, 0.0417354 hours remaining, 3220.050781 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 97.8526
LDB: Largest compute 200 load 0.423868 is 1.2% of average load 36.615142
LDB: Average compute 0.051311 is 0.1% of average load 36.615142
LDB: TIME 97.8545 LOAD: AVG 36.6151 MAX 37.5979 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.42 MB
LDB: TIME 97.8566 LOAD: AVG 36.6151 MAX 37.4914 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.42 MB
LDB: ============== END OF LOAD BALANCING =============== 97.8584
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 97.8615
Info: Initial time: 4 CPUs 0.470191 s/step 5.44203 days/ns 3221.25 MB memory
TIMING: 200 CPU: 95.3049, 0.469958/step Wall: 95.3049, 0.469958/step, 0.0391632 hours remaining, 3221.250000 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: 220 CPU: 104.734, 0.471476/step Wall: 104.734, 0.471476/step, 0.0366703 hours remaining, 3221.250000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 237 20196.0059 18940.2031 5726.8243 176.7459 -333068.3186 21749.0155 0.0000 0.0000 43898.3779 -222381.1460 159.6902 -266279.5239 -222063.3606 159.6902 -172.1589 -2373.2012 921491.4634 -172.1589 -2373.2012
ENERGY: 238 19419.4415 19404.0884 5740.6977 175.0128 -333964.3152 21778.9042 0.0000 0.0000 44901.2435 -222544.9271 163.3384 -267446.1706 -222065.9778 163.3384 -987.6015 -2425.5310 921491.4634 -987.6015 -2425.5310
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TIMING: 240 CPU: 114.153, 0.470912/step Wall: 114.153, 0.470912/step, 0.0340103 hours remaining, 3221.250000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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TIMING: 260 CPU: 123.564, 0.470558/step Wall: 123.564, 0.470558/step, 0.0313705 hours remaining, 3221.656250 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: 132.958, 0.469721/step Wall: 132.958, 0.469721/step, 0.0287052 hours remaining, 3221.656250 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 ============== 144.92
LDB: Largest compute 200 load 0.526217 is 1.2% of average load 45.700355
LDB: Average compute 0.064051 is 0.1% of average load 45.700355
LDB: TIME 144.922 LOAD: AVG 45.7004 MAX 47.059 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.08 MB
LDB: TIME 144.923 LOAD: AVG 45.7004 MAX 47.059 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3222.08 MB
LDB: TIME 144.928 LOAD: AVG 45.7004 MAX 46.2046 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.08 MB
LDB: ============== END OF LOAD BALANCING =============== 144.929
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 144.93
Info: Initial time: 4 CPUs 0.470286 s/step 5.44312 days/ns 3222.08 MB memory
TIMING: 300 CPU: 142.343, 0.46925/step Wall: 142.343, 0.46925/step, 0.0260694 hours remaining, 3222.078125 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 -336693.8612 22505.8456 0.0000 0.0000 44871.0068 -222470.5928 163.2284 -267341.5996 -222052.4942 163.2284 -4424.6315 -2515.2223 921491.4634 -4424.6315 -2515.2223
ENERGY: 311 21459.6723 19421.2606 5732.5580 183.4896 -336798.7868 22515.0559 0.0000 0.0000 44986.9608 -222499.7896 163.6502 -267486.7504 -222053.3072 163.6502 -4795.7695 -2523.0993 921491.4634 -4795.7695 -2523.0993
ENERGY: 312 21894.2737 19475.0867 5727.0398 182.9545 -336390.8679 22507.7149 0.0000 0.0000 44171.5549 -222432.2435 160.6840 -266603.7984 -222064.5096 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746
ENERGY: 313 21935.6982 19529.7471 5717.1323 182.3602 -335633.4778 22483.0130 0.0000 0.0000 43439.9889 -222345.5381 158.0227 -265785.5270 -222050.9858 158.0227 -3324.4413 -2406.1160 921491.4634 -3324.4413 -2406.1160
ENERGY: 314 20774.0371 19507.1857 5704.6248 181.6523 -334801.1008 22445.5164 0.0000 0.0000 43813.5136 -222374.5709 159.3815 -266188.0845 -222048.2695 159.3815 -1862.2381 -2326.9766 921491.4634 -1862.2381 -2326.9766
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ENERGY: 316 18669.4292 19303.6209 5682.5271 180.0732 -334172.3648 22398.3989 0.0000 0.0000 45428.4346 -222509.8809 165.2562 -267938.3155 -222062.0713 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059
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ENERGY: 318 21109.3876 19471.3045 5677.4840 178.9393 -335675.6981 22454.1810 0.0000 0.0000 44425.4197 -222358.9821 161.6075 -266784.4018 -222048.7808 161.6075 -1378.4202 -2356.1402 921491.4634 -1378.4202 -2356.1402
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TIMING: 320 CPU: 151.563, 0.460987/step Wall: 151.563, 0.460987/step, 0.0230493 hours remaining, 3222.078125 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 320 21393.3836 20196.2691 5687.3971 178.9168 -337738.1160 22532.5475 0.0000 0.0000 45250.4874 -222499.1144 164.6088 -267749.6019 -222076.2071 164.6088 -3895.6021 -2553.5001 921491.4634 -3895.6021 -2553.5001
ENERGY: 321 21615.1672 20628.0218 5693.0806 179.5146 -338181.7102 22557.3346 0.0000 0.0000 45018.7803 -222489.8111 163.7659 -267508.5914 -222064.2788 163.7659 -4609.2357 -2621.5361 921491.4634 -4609.2357 -2621.5361
ENERGY: 322 22179.0068 20957.0456 5696.1855 180.4970 -337965.9627 22565.0703 0.0000 0.0000 43989.5237 -222398.6337 160.0218 -266388.1574 -222063.6577 160.0218 -4596.8826 -2640.5011 921491.4634 -4596.8826 -2640.5011
ENERGY: 323 21976.7004 21085.8079 5695.4506 181.8003 -337194.0741 22550.8104 0.0000 0.0000 43361.4901 -222342.0146 157.7372 -265703.5047 -222061.4465 157.7372 -3808.3602 -2616.6942 921491.4634 -3808.3602 -2616.6942
ENERGY: 324 20558.5067 20952.0212 5690.8582 183.3007 -336170.3972 22520.5741 0.0000 0.0000 43857.2497 -222407.8865 159.5406 -266265.1363 -222068.7484 159.5406 -2506.6898 -2573.6930 921491.4634 -2506.6898 -2573.6930
ENERGY: 325 19096.1752 20584.7376 5683.7433 184.8441 -335297.0510 22494.0544 0.0000 0.0000 44763.3951 -222490.1012 162.8369 -267253.4964 -222060.9514 162.8369 -1264.0244 -2529.6545 921491.4634 -1264.0244 -2529.6545
ENERGY: 326 18959.6361 20052.8003 5675.9627 186.2078 -334820.0101 22490.4169 0.0000 0.0000 44971.8219 -222483.1644 163.5951 -267454.9864 -222059.6111 163.5951 -572.2142 -2503.0558 921491.4634 -572.2142 -2503.0558
ENERGY: 327 20020.7821 19506.2793 5669.7116 187.2139 -334851.2528 22513.0146 0.0000 0.0000 44550.7422 -222403.5091 162.0634 -266954.2513 -222059.8762 162.0634 -657.4992 -2506.5013 921491.4634 -657.4992 -2506.5013
ENERGY: 328 20934.1979 19092.0091 5666.7484 187.7399 -335303.4710 22549.7453 0.0000 0.0000 44493.2353 -222379.7951 161.8542 -266873.0304 -222061.7262 161.8542 -1393.2039 -2547.3518 921491.4634 -1393.2039 -2547.3518
ENERGY: 329 21066.6665 18910.0876 5668.0553 187.7546 -335996.4127 22586.9566 0.0000 0.0000 45124.3163 -222452.5758 164.1499 -267576.8920 -222059.3369 164.1499 -2499.2291 -2610.9951 921491.4634 -2499.2291 -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 18933.5042 5673.1988 187.2569 -336566.3118 22617.7580 0.0000 0.0000 45495.0144 -222516.8960 165.4984 -268011.9103 -222062.1153 165.4984 -3602.9589 -2673.3212 921491.4634 -3602.9589 -2673.3212
ENERGY: 331 21864.6855 19091.0592 5680.9136 186.3262 -336735.1752 22637.2716 0.0000 0.0000 44806.2161 -222468.7031 162.9927 -267274.9192 -222063.3974 162.9927 -4373.7647 -2707.8811 921491.4634 -4373.7647 -2707.8811
ENERGY: 332 22513.8606 19292.8541 5689.3391 185.0892 -336383.5022 22636.4045 0.0000 0.0000 43697.6283 -222368.3264 158.9600 -266065.9547 -222061.8463 158.9600 -4514.5069 -2704.7030 921491.4634 -4514.5069 -2704.7030
ENERGY: 333 21854.9973 19482.7898 5696.6505 183.7309 -335681.4583 22608.9730 0.0000 0.0000 43501.2416 -222353.0751 158.2456 -265854.3167 -222052.0755 158.2456 -3943.3085 -2666.2161 921491.4634 -3943.3085 -2666.2161
ENERGY: 334 20023.4848 19603.2616 5701.0454 182.3864 -334880.5302 22564.8643 0.0000 0.0000 44357.3050 -222448.1828 161.3597 -266805.4877 -222049.6963 161.3597 -2855.3037 -2607.1876 921491.4634 -2855.3037 -2607.1876
ENERGY: 335 18726.9582 19647.0451 5701.6423 181.1975 -334325.9456 22528.7346 0.0000 0.0000 45026.6262 -222513.7417 163.7945 -267540.3679 -222047.5434 163.7945 -1753.1268 -2542.6964 921491.4634 -1753.1268 -2542.6964
ENERGY: 336 19127.9134 19639.0997 5698.6022 180.2744 -334271.7857 22519.6998 0.0000 0.0000 44649.6645 -222456.5318 162.4232 -267106.1963 -222055.6203 162.4232 -1093.5005 -2488.8702 921491.4634 -1093.5005 -2488.8702
ENERGY: 337 20420.1634 19649.7065 5693.3319 179.7347 -334824.3560 22536.4223 0.0000 0.0000 43995.5994 -222349.3978 160.0439 -266344.9973 -222040.1027 160.0439 -1064.7183 -2460.5859 921491.4634 -1064.7183 -2460.5859
ENERGY: 338 21007.5746 19722.4644 5687.5590 179.5437 -335808.8623 22564.1945 0.0000 0.0000 44285.9169 -222361.6090 161.1000 -266647.5260 -222041.5960 161.1000 -1500.9499 -2462.8576 921491.4634 -1500.9499 -2462.8576
ENERGY: 339 20742.6010 19892.4866 5683.2969 179.6501 -336924.5162 22593.0218 0.0000 0.0000 45359.3476 -222474.1122 165.0048 -267833.4598 -222043.8632 165.0048 -2199.9376 -2485.1215 921491.4634 -2199.9376 -2485.1215
TIMING: 340 CPU: 160.776, 0.46063/step Wall: 160.776, 0.46063/step, 0.0204724 hours remaining, 3222.078125 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 340 20898.6068 20139.5373 5681.9995 179.9656 -337821.3683 22621.7137 0.0000 0.0000 45758.5727 -222540.9728 166.4571 -268299.5455 -222070.3956 166.4571 -2966.9709 -2503.9485 921491.4634 -2966.9709 -2503.9485
ENERGY: 341 22051.8627 20407.8962 5684.3134 180.4786 -338209.1666 22646.3199 0.0000 0.0000 44797.5817 -222440.7141 162.9613 -267238.2958 -222054.5351 162.9613 -3585.3814 -2498.5443 921491.4634 -3585.3814 -2498.5443
ENERGY: 342 22895.9214 20582.1010 5689.2420 181.0293 -337942.4474 22653.2571 0.0000 0.0000 43612.4987 -222328.3979 158.6503 -265940.8966 -222054.3605 158.6503 -3711.7547 -2460.9855 921491.4634 -3711.7547 -2460.9855
ENERGY: 343 21993.5595 20596.8904 5695.1198 181.5548 -337132.3417 22633.1273 0.0000 0.0000 43686.5573 -222345.5326 158.9197 -266032.0899 -222053.2452 158.9197 -3217.8263 -2399.3476 921491.4634 -3217.8263 -2399.3476
ENERGY: 344 19898.5078 20447.2065 5699.9573 182.0106 -336095.2673 22596.5928 0.0000 0.0000 44790.9362 -222480.0560 162.9371 -267270.9923 -222071.3579 162.9371 -2338.1158 -2329.7491 921491.4634 -2338.1158 -2329.7491
ENERGY: 345 18694.7357 20199.0880 5702.3270 182.4513 -335224.1271 22568.7536 0.0000 0.0000 45351.4659 -222525.3056 164.9762 -267876.7715 -222058.0556 164.9762 -1576.2388 -2261.7959 921491.4634 -1576.2388 -2261.7959
ENERGY: 346 19350.9888 19892.9540 5701.0894 182.7368 -334783.0719 22565.1336 0.0000 0.0000 44652.5018 -222437.6674 162.4335 -267090.1691 -222056.8256 162.4335 -1239.3020 -2211.7780 921491.4634 -1239.3020 -2211.7780
ENERGY: 347 20669.8294 19583.9408 5696.3950 182.8447 -334881.4384 22581.1981 0.0000 0.0000 43831.1327 -222336.0976 159.4456 -266167.2303 -222056.9474 159.4456 -1358.8144 -2194.9211 921491.4634 -1358.8144 -2194.9211
ENERGY: 348 21062.2471 19315.9901 5689.3479 182.7918 -335425.6670 22604.2200 0.0000 0.0000 44195.9877 -222375.0823 160.7729 -266571.0700 -222064.0951 160.7729 -1766.2766 -2218.9157 921491.4634 -1766.2766 -2218.9157
ENERGY: 349 20718.9515 19143.3230 5681.9008 182.6959 -336197.3786 22630.4374 0.0000 0.0000 45349.6297 -222490.4404 164.9695 -267840.0700 -222056.3113 164.9695 -2336.6408 -2270.6250 921491.4634 -2336.6408 -2270.6250
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3452 19066.8675 5675.7227 182.5405 -336836.8360 22661.9754 0.0000 0.0000 45710.0738 -222530.3110 166.2807 -268240.3848 -222058.0880 166.2807 -2896.5510 -2326.8868 921491.4634 -2896.5510 -2326.8868
ENERGY: 351 22235.3181 19085.8715 5672.3994 182.3761 -337072.3453 22693.2956 0.0000 0.0000 44770.4139 -222432.6708 162.8625 -267203.0847 -222058.6359 162.8625 -3254.0188 -2369.0508 921491.4634 -3254.0188 -2369.0508
ENERGY: 352 22912.9249 19180.1283 5672.7329 182.2243 -336794.7864 22708.6918 0.0000 0.0000 43795.3995 -222342.6846 159.3156 -266138.0840 -222059.3902 159.3156 -3190.0138 -2394.0290 921491.4634 -3190.0138 -2394.0290
ENERGY: 353 21825.9775 19344.0939 5676.6445 182.1014 -336147.6556 22699.4231 0.0000 0.0000 44043.1859 -222376.2295 160.2170 -266419.4153 -222047.6766 160.2170 -2709.1542 -2407.4664 921491.4634 -2709.1542 -2407.4664
ENERGY: 354 19814.0379 19544.5094 5682.7361 181.9868 -335375.1829 22676.8664 0.0000 0.0000 44983.0760 -222491.9703 163.6361 -267475.0463 -222046.2246 163.6361 -2040.9898 -2415.4742 921491.4634 -2040.9898 -2415.4742
ENERGY: 355 18879.8415 19773.7511 5689.2466 181.9196 -334823.9961 22664.4418 0.0000 0.0000 45120.2682 -222514.5275 164.1351 -267634.7956 -222044.8386 164.1351 -1600.3168 -2424.6827 921491.4634 -1600.3168 -2424.6827
ENERGY: 356 19622.4368 20015.8111 5694.4280 181.9402 -334758.7696 22674.4076 0.0000 0.0000 44153.0888 -222416.6569 160.6168 -266569.7457 -222053.0965 160.6168 -1622.0262 -2446.8267 921491.4634 -1622.0262 -2446.8267
ENERGY: 357 20687.2711 20255.1057 5697.1708 182.0215 -335288.0650 22700.2946 0.0000 0.0000 43438.0179 -222328.1834 158.0156 -265766.2014 -222042.2334 158.0156 -2061.3607 -2486.6663 921491.4634 -2061.3607 -2486.6663
ENERGY: 358 20785.4066 20424.8431 5696.9833 182.1295 -336225.9484 22730.2415 0.0000 0.0000 44019.5824 -222386.7620 160.1311 -266406.3444 -222043.9949 160.1311 -2636.8582 -2541.3594 921491.4634 -2636.8582 -2541.3594
ENERGY: 359 20493.6442 20484.4986 5694.4425 182.1894 -337270.5934 22762.0664 0.0000 0.0000 45152.8980 -222500.8544 164.2538 -267653.7524 -222046.1005 164.2538 -3161.2179 -2593.4282 921491.4634 -3161.2179 -2593.4282
TIMING: 360 CPU: 169.98, 0.460242/step Wall: 169.98, 0.460242/step, 0.0178983 hours remaining, 3222.078125 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 21112.5812 20418.0335 5690.9152 182.1442 -338077.5510 22797.1674 0.0000 0.0000 45362.4570 -222514.2526 165.0162 -267876.7096 -222065.3878 165.0162 -3505.9505 -2622.8573 921491.4634 -3505.9505 -2622.8573
ENERGY: 361 22462.8275 20259.6926 5688.3192 181.9496 -338397.1527 22827.2217 0.0000 0.0000 44580.8522 -222396.2899 162.1729 -266977.1421 -222052.4542 162.1729 -3542.5444 -2618.5020 921491.4634 -3542.5444 -2618.5020
ENERGY: 362 22808.6002 20031.2790 5688.3204 181.6678 -338079.7612 22835.7522 0.0000 0.0000 44200.9553 -222333.1863 160.7909 -266534.1416 -222051.2759 160.7909 -3087.0697 -2583.1906 921491.4634 -3087.0697 -2583.1906
ENERGY: 363 21303.6020 19794.1188 5692.1162 181.3427 -337235.0088 22818.0648 0.0000 0.0000 45033.6627 -222412.1016 163.8201 -267445.7643 -222049.5302 163.8201 -2242.6819 -2529.7065 921491.4634 -2242.6819 -2529.7065
ENERGY: 364 19323.8974 19612.6013 5699.8913 181.0103 -336175.1999 22790.5190 0.0000 0.0000 46034.3489 -222532.9316 167.4603 -268567.2805 -222068.5921 167.4603 -1420.0425 -2476.3758 921491.4634 -1420.0425 -2476.3758
ENERGY: 365 18830.5837 19548.3419 5710.7559 180.6856 -335316.0969 22775.7828 0.0000 0.0000 45760.0889 -222509.8580 166.4626 -268269.9470 -222057.4406 166.4626 -1100.2606 -2433.4824 921491.4634 -1100.2606 -2433.4824
ENERGY: 366 19854.2635 19578.5648 5722.5903 180.3919 -334923.1929 22780.3499 0.0000 0.0000 44422.2473 -222384.7852 161.5959 -266807.0325 -222057.2780 161.5959 -1392.6925 -2417.6864 921491.4634 -1392.6925 -2417.6864
ENERGY: 367 20741.0595 19662.8834 5732.9484 180.1165 -335098.3159 22794.3492 0.0000 0.0000 43662.6186 -222324.3404 158.8326 -265986.9589 -222058.3717 158.8326 -2104.1274 -2437.9269 921491.4634 -2104.1274 -2437.9269
ENERGY: 368 20561.5938 19748.2120 5739.6691 179.8275 -335728.0876 22808.6650 0.0000 0.0000 44272.8407 -222417.2796 161.0524 -266690.1203 -222068.2915 161.0524 -2928.4887 -2487.3071 921491.4634 -2928.4887 -2487.3071
ENERGY: 369 20346.9679 19812.6207 5741.6370 179.5048 -336580.3312 22825.3357 0.0000 0.0000 45155.6309 -222518.6343 164.2638 -267674.2652 -222061.1004 164.2638 -3666.9893 -2542.4575 921491.4634 -3666.9893 -2542.4575
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3706 19815.7285 5738.6028 179.1429 -337296.0560 22846.3048 0.0000 0.0000 44920.4945 -222493.4119 163.4084 -267413.9064 -222062.2629 163.4084 -4081.4438 -2576.8190 921491.4634 -4081.4438 -2576.8190
ENERGY: 371 22799.2772 19758.4810 5731.5881 178.8004 -337606.4376 22861.3509 0.0000 0.0000 43904.8963 -222372.0436 159.7139 -266276.9399 -222061.9341 159.7139 -3956.1482 -2578.2818 921491.4634 -3956.1482 -2578.2818
ENERGY: 372 22964.3598 19665.2853 5722.4284 178.5955 -337391.7876 22854.0835 0.0000 0.0000 43672.6556 -222334.3796 158.8691 -266007.0352 -222060.3199 158.8691 -3189.3382 -2552.6173 921491.4634 -3189.3382 -2552.6173
ENERGY: 373 21253.1597 19603.3420 5713.4759 178.7080 -336784.3119 22822.4879 0.0000 0.0000 44782.9951 -222430.1432 162.9082 -267213.1383 -222050.3118 162.9082 -2037.0649 -2511.6657 921491.4634 -2037.0649 -2511.6657
ENERGY: 374 19285.9364 19613.0723 5706.5680 179.1985 -336019.1239 22785.5047 0.0000 0.0000 45912.3280 -222536.5159 167.0164 -268448.8439 -222048.2693 167.0164 -983.4305 -2469.0310 921491.4634 -983.4305 -2469.0310
ENERGY: 375 18893.7025 19735.2397 5703.0316 180.0533 -335443.7689 22766.6832 0.0000 0.0000 45660.9722 -222504.0864 166.1021 -268165.0586 -222047.0947 166.1021 -539.4859 -2439.8661 921491.4634 -539.4859 -2439.8661
ENERGY: 376 19884.0270 19962.1766 5703.2011 181.1433 -335321.8634 22772.8700 0.0000 0.0000 44434.3276 -222384.1178 161.6399 -266818.4455 -222050.5532 161.6399 -874.6220 -2439.6903 921491.4634 -874.6220 -2439.6903
ENERGY: 377 20646.4608 20251.1595 5706.5522 182.3249 -335763.5804 22794.3772 0.0000 0.0000 43848.2753 -222334.4305 159.5080 -266182.7058 -222041.4015 159.5080 -1819.5857 -2472.4986 921491.4634 -1819.5857 -2472.4986
ENERGY: 378 20473.8100 20495.6596 5711.4639 183.2952 -336584.2281 22821.5836 0.0000 0.0000 44474.7534 -222423.6623 161.7869 -266898.4158 -222044.3970 161.7869 -2972.9873 -2523.3499 921491.4634 -2972.9873 -2523.3499
ENERGY: 379 20419.4576 20623.8793 5716.2160 183.8420 -337495.6097 22854.5152 0.0000 0.0000 45185.6412 -222512.0585 164.3729 -267697.6997 -222047.0131 164.3729 -3997.4173 -2563.3072 921491.4634 -3997.4173 -2563.3072
TIMING: 380 CPU: 179.183, 0.460146/step Wall: 179.183, 0.460146/step, 0.0153382 hours remaining, 3222.078125 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 21458.1130 20605.4120 5719.3306 183.8284 -338176.3452 22892.6528 0.0000 0.0000 44833.7901 -222483.2183 163.0930 -267317.0083 -222063.6481 163.0930 -4580.2702 -2564.2100 921491.4634 -4580.2702 -2564.2100
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ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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LDB: ============= START OF LOAD BALANCING ============== 190.974
LDB: Largest compute 230 load 0.524463 is 1.1% of average load 45.662805
LDB: Average compute 0.063969 is 0.1% of average load 45.662805
LDB: TIME 190.976 LOAD: AVG 45.6628 MAX 46.0438 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.08 MB
LDB: TIME 190.976 LOAD: AVG 45.6628 MAX 46.0438 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.08 MB
LDB: TIME 190.976 LOAD: AVG 45.6628 MAX 46.0438 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.08 MB
LDB: ============== END OF LOAD BALANCING =============== 190.977
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 190.978
Info: Benchmark time: 4 CPUs 0.460363 s/step 5.32828 days/ns 3222.08 MB memory
TIMING: 400 CPU: 188.384, 0.460016/step Wall: 188.384, 0.460016/step, 0.0127782 hours remaining, 3222.078125 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 22444.0481 19835.9107 5715.8942 173.8391 -338107.6287 23109.6378 0.0000 0.0000 44436.8097 -222391.4890 161.6489 -266828.2987 -222049.2226 161.6489 -4939.3796 -2681.7025 921491.4634 -4939.3796 -2681.7025
ENERGY: 403 20784.9694 19778.4826 5715.7218 174.2695 -337239.9782 23077.8402 0.0000 0.0000 45225.5962 -222483.0984 164.5183 -267708.6946 -222046.6854 164.5183 -3613.5978 -2605.7428 921491.4634 -3613.5978 -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
ENERGY: 410 21850.5208 19470.1804 5687.6649 194.4179 -337813.1846 23106.2028 0.0000 0.0000 45077.0714 -222427.1262 163.9780 -267504.1976 -222054.6429 163.9780 -3838.6212 -2402.0240 921491.4634 -3838.6212 -2402.0240
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ENERGY: 413 21130.1416 20138.5251 5699.9334 199.7191 -337872.5318 23125.1115 0.0000 0.0000 45113.2139 -222465.8872 164.1095 -267579.1011 -222055.3456 164.1095 -3850.6269 -2398.9549 921491.4634 -3850.6269 -2398.9549
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ENERGY: 416 19942.3167 20661.9898 5710.0857 195.6954 -336157.5858 23063.1713 0.0000 0.0000 44200.2847 -222384.0422 160.7885 -266584.3268 -222052.9645 160.7885 -282.7612 -2224.6897 921491.4634 -282.7612 -2224.6897
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ENERGY: 418 20154.6648 20457.0910 5705.5847 188.6537 -336970.7864 23098.6724 0.0000 0.0000 44915.1420 -222450.9779 163.3889 -267366.1198 -222046.7094 163.3889 -671.8547 -2269.9921 921491.4634 -671.8547 -2269.9921
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TIMING: 420 CPU: 197.563, 0.458979/step Wall: 197.563, 0.458979/step, 0.0101995 hours remaining, 3222.078125 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 20278.6097 5724.6883 179.3848 -336899.4583 23173.5518 0.0000 0.0000 45148.1327 -222459.9376 164.2365 -267608.0703 -222051.5671 164.2365 -1493.0943 -2145.0882 921491.4634 -1493.0943 -2145.0882
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TIMING: 440 CPU: 206.733, 0.458468/step Wall: 206.733, 0.458468/step, 0.00764114 hours remaining, 3222.078125 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
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ENERGY: 447 19914.2848 19416.0214 5722.2107 191.8641 -335769.4395 23282.7460 0.0000 0.0000 44816.5072 -222425.8053 163.0301 -267242.3125 -222046.8346 163.0301 -1993.3112 -2253.0602 921491.4634 -1993.3112 -2253.0602
ENERGY: 448 20187.5920 19583.6803 5722.5764 188.5554 -336503.1797 23303.8906 0.0000 0.0000 45065.6660 -222451.2190 163.9365 -267516.8849 -222059.3485 163.9365 -2372.1879 -2303.7899 921491.4634 -2372.1879 -2303.7899
ENERGY: 449 20877.4058 19832.6988 5723.5712 184.8596 -337500.9067 23334.5924 0.0000 0.0000 45101.1665 -222446.6124 164.0656 -267547.7789 -222047.7104 164.0656 -2827.1082 -2356.1408 921491.4634 -2827.1082 -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 21754.4852 20108.1301 5724.4776 181.0898 -338419.3244 23364.6243 0.0000 0.0000 44854.3083 -222432.2091 163.1676 -267286.5174 -222048.7865 163.1676 -3116.6757 -2394.3897 921491.4634 -3116.6757 -2394.3897
ENERGY: 451 22355.5902 20357.7256 5724.7143 177.6517 -338952.0903 23381.8007 0.0000 0.0000 44542.6974 -222411.9104 162.0341 -266954.6078 -222048.8250 162.0341 -3074.2534 -2405.7798 921491.4634 -3074.2534 -2405.7798
ENERGY: 452 22246.2013 20536.0135 5723.8953 174.8859 -338927.1531 23378.0943 0.0000 0.0000 44452.9185 -222415.1443 161.7075 -266868.0629 -222059.6374 161.7075 -2659.9606 -2384.7569 921491.4634 -2659.9606 -2384.7569
ENERGY: 453 21399.8723 20641.1311 5722.2878 173.1350 -338392.7928 23354.5906 0.0000 0.0000 44683.7026 -222418.0734 162.5470 -267101.7761 -222043.5376 162.5470 -2048.3339 -2342.4669 921491.4634 -2048.3339 -2342.4669
ENERGY: 454 20248.3377 20654.1374 5720.2217 172.3637 -337567.1411 23320.6899 0.0000 0.0000 45008.1461 -222443.2446 163.7273 -267451.3907 -222041.8395 163.7273 -1453.4580 -2293.1451 921491.4634 -1453.4580 -2293.1451
ENERGY: 455 19486.7905 20584.7121 5718.4844 172.5169 -336790.6451 23290.4020 0.0000 0.0000 45086.5785 -222451.1607 164.0126 -267537.7392 -222040.8574 164.0126 -1151.8826 -2255.8573 921491.4634 -1151.8826 -2255.8573
ENERGY: 456 19493.3723 20440.6801 5717.7555 173.4249 -336350.1075 23274.9627 0.0000 0.0000 44811.4723 -222438.4396 163.0118 -267249.9120 -222055.3487 163.0118 -1305.5006 -2245.5824 921491.4634 -1305.5006 -2245.5824
ENERGY: 457 20047.4931 20251.9434 5718.5580 174.9241 -336395.8166 23277.8270 0.0000 0.0000 44521.8707 -222403.2003 161.9583 -266925.0710 -222049.4134 161.9583 -1906.4167 -2263.5014 921491.4634 -1906.4167 -2263.5014
ENERGY: 458 20585.8435 20019.2722 5720.7060 176.6081 -336835.0961 23294.7167 0.0000 0.0000 44632.7895 -222405.1600 162.3618 -267037.9495 -222051.2823 162.3618 -2684.6990 -2301.0429 921491.4634 -2684.6990 -2301.0429
ENERGY: 459 20903.4945 19784.9689 5724.0021 178.1985 -337468.1646 23318.6976 0.0000 0.0000 45113.9377 -222444.8654 164.1121 -267558.8031 -222053.1412 164.1121 -3350.5835 -2341.5799 921491.4634 -3350.5835 -2341.5799
TIMING: 460 CPU: 215.892, 0.457991/step Wall: 215.892, 0.457991/step, 0.00508878 hours remaining, 3222.078125 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 5728.0971 179.4910 -338014.3770 23341.7994 0.0000 0.0000 45423.8576 -222480.6117 165.2395 -267904.4692 -222064.6836 165.2395 -3669.8205 -2365.2415 921491.4634 -3669.8205 -2365.2415
ENERGY: 461 21862.8765 19507.1076 5732.5752 180.4333 -338251.6219 23355.3927 0.0000 0.0000 45154.6148 -222458.6219 164.2601 -267613.2367 -222058.0507 164.2601 -3556.1670 -2361.1803 921491.4634 -3556.1670 -2361.1803
ENERGY: 462 22264.2258 19487.8110 5736.4822 180.9531 -337988.7173 23351.1077 0.0000 0.0000 44559.9301 -222408.2074 162.0968 -266968.1375 -222056.7214 162.0968 -2954.8204 -2323.4254 921491.4634 -2954.8204 -2323.4254
ENERGY: 463 21821.1792 19513.9018 5738.9361 181.1160 -337284.1031 23326.9467 0.0000 0.0000 44313.4581 -222388.5652 161.2002 -266702.0234 -222054.6242 161.2002 -2012.4428 -2264.0782 921491.4634 -2012.4428 -2264.0782
ENERGY: 464 20535.2460 19559.9275 5739.2518 181.0096 -336389.3846 23291.1931 0.0000 0.0000 44654.0277 -222428.7288 162.4391 -267082.7565 -222058.5733 162.4391 -1050.9231 -2205.5272 921491.4634 -1050.9231 -2205.5272
ENERGY: 465 19322.7828 19631.8857 5737.2898 180.7155 -335701.1538 23259.7380 0.0000 0.0000 45094.5697 -222474.1723 164.0417 -267568.7420 -222052.9392 164.0417 -512.3351 -2174.4012 921491.4634 -512.3351 -2174.4012
ENERGY: 466 19088.4512 19708.3584 5733.2107 180.2808 -335443.7728 23245.0592 0.0000 0.0000 45020.7916 -222467.6210 163.7733 -267488.4126 -222052.9789 163.7733 -630.3318 -2182.6715 921491.4634 -630.3318 -2182.6715
ENERGY: 467 19841.8070 19783.1745 5727.6703 179.7757 -335721.0952 23249.4517 0.0000 0.0000 44523.6674 -222415.5486 161.9649 -266939.2160 -222054.3499 161.9649 -1393.6034 -2232.5929 921491.4634 -1393.6034 -2232.5929
ENERGY: 468 20761.8481 19845.4944 5721.5089 179.2779 -336451.5664 23265.8112 0.0000 0.0000 44291.6594 -222385.9665 161.1209 -266677.6259 -222056.3593 161.1209 -2508.6719 -2314.1345 921491.4634 -2508.6719 -2314.1345
ENERGY: 469 21236.3014 19910.2023 5715.6824 178.8504 -337458.3198 23284.3947 0.0000 0.0000 44720.3211 -222412.5675 162.6802 -267132.8885 -222046.0752 162.6802 -3596.7411 -2405.7977 921491.4634 -3596.7411 -2405.7977
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1730 19972.8936 5710.9491 178.5947 -338383.2502 23297.0658 0.0000 0.0000 45346.4581 -222466.1159 164.9580 -267812.5740 -222047.6091 164.9580 -4259.7000 -2477.6836 921491.4634 -4259.7000 -2477.6836
ENERGY: 471 21732.8678 20054.6836 5707.9626 178.5890 -338913.2446 23297.5070 0.0000 0.0000 45471.3373 -222470.2973 165.4122 -267941.6346 -222047.5361 165.4122 -4290.5689 -2504.3180 921491.4634 -4290.5689 -2504.3180
ENERGY: 472 22081.2361 20161.5552 5707.0091 178.9047 -338870.6762 23279.4477 0.0000 0.0000 45028.5303 -222433.9932 163.8014 -267462.5235 -222059.5061 163.8014 -3659.7366 -2479.9189 921491.4634 -3659.7366 -2479.9189
ENERGY: 473 21866.1361 20289.3425 5707.9843 179.6165 -338307.7186 23240.7349 0.0000 0.0000 44634.5180 -222389.3862 162.3681 -267023.9043 -222043.8543 162.3681 -2556.3622 -2408.1663 921491.4634 -2556.3622 -2408.1663
ENERGY: 474 20842.9703 20372.0985 5710.2160 180.7466 -337438.4547 23189.2334 0.0000 0.0000 44733.2313 -222409.9585 162.7272 -267143.1898 -222041.2623 162.7272 -1295.5531 -2316.2733 921491.4634 -1295.5531 -2316.2733
ENERGY: 475 19674.2080 20371.7672 5712.9876 182.2512 -336604.2307 23142.3805 0.0000 0.0000 45070.2143 -222450.4220 163.9531 -267520.6363 -222039.4533 163.9531 -344.6455 -2232.2131 921491.4634 -344.6455 -2232.2131
ENERGY: 476 19235.7862 20282.0272 5715.7683 184.0125 -336100.0896 23115.8454 0.0000 0.0000 45106.0636 -222460.5864 164.0835 -267566.6500 -222053.6141 164.0835 -92.4054 -2183.0656 921491.4634 -92.4054 -2183.0656
ENERGY: 477 19704.7249 20145.9811 5718.4976 185.9230 -336101.8782 23114.2927 0.0000 0.0000 44812.3211 -222420.1377 163.0149 -267232.4588 -222044.8414 163.0149 -667.4950 -2171.8232 921491.4634 -667.4950 -2171.8232
ENERGY: 478 20493.4774 19974.7637 5721.0254 187.7262 -336537.4028 23131.2448 0.0000 0.0000 44627.0336 -222402.1318 162.3409 -267029.1653 -222047.4110 162.3409 -1807.1607 -2198.7959 921491.4634 -1807.1607 -2198.7959
ENERGY: 479 21125.3055 19793.3956 5723.3295 189.2099 -337215.5830 23156.6761 0.0000 0.0000 44802.1579 -222425.5086 162.9779 -267227.6665 -222050.5463 162.9779 -3089.8518 -2246.7920 921491.4634 -3089.8518 -2246.7920
TIMING: 480 CPU: 225.049, 0.457823/step Wall: 225.049, 0.457823/step, 0.00254346 hours remaining, 3222.078125 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 19623.1965 5725.3111 190.1901 -337854.6776 23181.5108 0.0000 0.0000 45051.6814 -222458.7552 163.8856 -267510.4366 -222064.6211 163.8856 -4077.7328 -2291.4894 921491.4634 -4077.7328 -2291.4894
ENERGY: 481 22092.4853 19510.0435 5727.0952 190.6351 -338199.2472 23196.7950 0.0000 0.0000 45041.3366 -222440.8564 163.8480 -267482.1930 -222052.5267 163.8480 -4466.2395 -2305.6734 921491.4634 -4466.2395 -2305.6734
ENERGY: 482 22186.3467 19466.6797 5728.4964 190.3598 -338044.5411 23192.7466 0.0000 0.0000 44865.8518 -222414.0602 163.2096 -267279.9120 -222051.4114 163.2096 -4059.3099 -2278.0617 921491.4634 -4059.3099 -2278.0617
ENERGY: 483 21553.1411 19511.5749 5729.5660 189.3227 -337426.2179 23165.8733 0.0000 0.0000 44861.8969 -222414.8431 163.1953 -267276.7400 -222048.7674 163.1953 -2964.1723 -2216.4117 921491.4634 -2964.1723 -2216.4117
ENERGY: 484 20460.8923 19631.1943 5730.2465 187.5455 -336590.8878 23126.1344 0.0000 0.0000 45003.6031 -222451.2717 163.7107 -267454.8748 -222059.8742 163.7107 -1565.2425 -2143.1851 921491.4634 -1565.2425 -2143.1851
ENERGY: 485 19688.7719 19800.2995 5730.5256 185.2458 -335902.5861 23092.8464 0.0000 0.0000 44955.5723 -222449.3246 163.5360 -267404.8969 -222045.9606 163.5360 -422.1570 -2086.8736 921491.4634 -422.1570 -2086.8736
ENERGY: 486 19602.5426 19954.8179 5729.7198 182.4662 -335612.3563 23080.3801 0.0000 0.0000 44645.9115 -222416.5182 162.4096 -267062.4297 -222044.6761 162.4096 87.3180 -2070.0983 921491.4634 87.3180 -2070.0983
ENERGY: 487 19881.0924 20072.0216 5727.4347 179.4360 -335846.4478 23091.0538 0.0000 0.0000 44503.3493 -222392.0600 161.8910 -266895.4092 -222045.2407 161.8910 -192.2347 -2106.8841 921491.4634 -192.2347 -2106.8841
ENERGY: 488 20125.2096 20156.1364 5723.5441 176.4338 -336552.5451 23118.8611 0.0000 0.0000 44827.0558 -222425.3043 163.0685 -267252.3601 -222057.1941 163.0685 -1145.7535 -2194.6681 921491.4634 -1145.7535 -2194.6681
ENERGY: 489 20526.8869 20236.4610 5718.5749 173.8639 -337540.4655 23156.7306 0.0000 0.0000 45266.1006 -222461.8475 164.6656 -267727.9481 -222045.6088 164.6656 -2511.2405 -2316.7067 921491.4634 -2511.2405 -2316.7067
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7489 20292.9022 5712.8912 171.8438 -338458.1362 23196.4874 0.0000 0.0000 45213.5631 -222459.6996 164.4745 -267673.2626 -222048.2210 164.4745 -3823.4039 -2437.4155 921491.4634 -3823.4039 -2437.4155
ENERGY: 491 22430.4641 20312.1360 5707.3795 170.5404 -338984.5796 23226.0934 0.0000 0.0000 44733.0091 -222404.9571 162.7264 -267137.9662 -222049.4640 162.7264 -4629.6934 -2524.6214 921491.4634 -4629.6934 -2524.6214
ENERGY: 492 22612.9548 20289.6809 5702.9944 170.0207 -338937.5821 23232.7203 0.0000 0.0000 44542.1954 -222387.0154 162.0323 -266929.2108 -222060.3864 162.0323 -4606.8524 -2557.4730 921491.4634 -4606.8524 -2557.4730
ENERGY: 493 21558.2188 20260.7373 5700.7779 170.3200 -338358.0639 23214.0536 0.0000 0.0000 45033.8234 -222420.1330 163.8207 -267453.9564 -222046.5904 163.8207 -3796.3819 -2540.0996 921491.4634 -3796.3819 -2540.0996
ENERGY: 494 20068.3366 20225.0260 5700.9805 171.2192 -337454.3842 23183.0795 0.0000 0.0000 45622.2480 -222483.4943 165.9612 -268105.7423 -222044.0871 165.9612 -2500.8992 -2482.1068 921491.4634 -2500.8992 -2482.1068
ENERGY: 495 19383.2463 20186.8300 5703.5926 172.5416 -336566.9893 23159.4625 0.0000 0.0000 45484.1235 -222477.1929 165.4587 -267961.3164 -222041.5567 165.4587 -1249.6837 -2407.3055 921491.4634 -1249.6837 -2407.3055
ENERGY: 496 19722.4834 20130.6473 5708.0350 174.0933 -335998.7160 23154.2636 0.0000 0.0000 44699.5273 -222409.6661 162.6046 -267109.1934 -222049.0671 162.6046 -478.8996 -2343.4749 921491.4634 -478.8996 -2343.4749
ENERGY: 497 20212.6667 20059.9178 5713.4613 175.7241 -335952.5047 23166.3547 0.0000 0.0000 44261.0291 -222363.3511 161.0095 -266624.3802 -222042.7501 161.0095 -421.0230 -2316.7926 921491.4634 -421.0230 -2316.7926
ENERGY: 498 20182.0163 19957.1218 5718.5596 177.2604 -336366.4938 23189.3587 0.0000 0.0000 44728.2536 -222413.9234 162.7091 -267142.1770 -222044.5220 162.7091 -993.4677 -2331.6471 921491.4634 -993.4677 -2331.6471
ENERGY: 499 20158.0676 19847.7312 5722.4089 178.6361 -337058.4830 23219.2407 0.0000 0.0000 45439.2645 -222493.1340 165.2956 -267932.3985 -222047.2063 165.2956 -2020.8685 -2376.3388 921491.4634 -2020.8685 -2376.3388
Info: Benchmark time: 4 CPUs 0.457522 s/step 5.2954 days/ns 3222.08 MB memory
TIMING: 500 CPU: 234.136, 0.454357/step Wall: 234.136, 0.454357/step, 0 hours remaining, 3222.078125 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 20974.8935 19756.6588 5724.4523 179.8271 -337741.4205 23251.1013 0.0000 0.0000 45359.0779 -222495.4097 165.0039 -267854.4875 -222061.0915 165.0039 -3197.5166 -2425.4141 921491.4634 -3197.5166 -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, 3227.332 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3227.332 MB of memory in use
====================================================
WallClock: 237.612854 CPUTime: 237.612854 Memory: 3227.332031 MB
[Partition 0][Node 0] End of program
Application 287071 resources: utime ~939s, stime ~13s, Rss ~127024, inblocks ~66575, outblocks ~71264
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson3328922449729122837.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}
