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
158100.jyc
['/scratch/jenkins/applications/namd/2.10']
/scratch/jenkins/applications/namd/2.10/cle5.2_gnu5.1.0/retest : batch submitted (2)
Charm++> Running on Gemini (GNI) with 4 processes
Charm++> static SMSG
Charm++> SMSG memory: 19.8KB
Charm++> memory pool init block size: 8MB, total memory pool limit 0MB (0 means no limit)
Charm++> memory pool registered memory limit: 200000MB, send limit: 100000MB
Charm++> Cray TLB page size: 2048K
Charm++> Running in non-SMP mode: numPes 4
Charm++> Using recursive bisection (scheme 3) for topology aware partitions
Converse/Charm++ Commit ID: v6.6.1-rc1-1-gba7c3c3-namd-charm-6.6.1-build-2014-Dec-08-28969
CharmLB> Load balancer assumes all CPUs are same.
Charm++> Running on 1 unique compute nodes (32-way SMP).
Info: NAMD 2.10 for CRAY-XT-ugni
Info:
Info: Please visit http://www.ks.uiuc.edu/Research/namd/
Info: for updates, documentation, and support information.
Info:
Info: Please cite Phillips et al., J. Comp. Chem. 26:1781-1802 (2005)
Info: in all publications reporting results obtained with NAMD.
Info:
Info: Based on Charm++/Converse 60601 for gni-crayxc
Info: Built Mon Apr 4 02:39:38 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 0.00571435 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/2016-04-04T03:57:02.031443/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: 1.48085
Info: TIME FOR READING PDB FILE: 0.323732
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 2.80862 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.000200266 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.196288 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 0.00100727 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.000109135 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.000379733 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.000106108 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 0.044794 s, 3168.01 MB of memory in use
Info: PME using 4 and 4 processors for FFT and reciprocal sum.
Info: PME GRID LOCATIONS: 0 1 2 3
Info: PME TRANS LOCATIONS: 0 1 2 3
Info: PME USING 4 GRID NODES AND 4 TRANS NODES
Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done.
Info: Startup phase 7 took 0.425305 s, 3168.01 MB of memory in use
Info: Startup phase 8 took 0.00752268 s, 3176.01 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.000484279 s, 3176.01 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.00560601 s, 3176.01 MB of memory in use
Info: Startup phase 11 took 0.000210521 s, 3176.01 MB of memory in use
Info: Startup phase 12 took 0.000190101 s, 3176.01 MB of memory in use
Info: Finished startup at 3.49082 s, 3176.01 MB of memory in use
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 12352.4560 14603.1480 4549.0710 48.1064 -362073.7644 24229.5343 0.0000 0.0000 82752.2738 -223539.1750 301.0300 -306291.4487 -223524.8476 301.0300 -2568.6725 -3582.2555 921491.4634 -2568.6725 -3582.2555
ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8137 24319.4022 0.0000 0.0000 75223.8495 -222872.4573 273.6437 -298096.3067 -223478.1937 273.6437 -3192.4049 -3497.3102 921491.4634 -3192.4049 -3497.3102
ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7682 24512.0178 0.0000 0.0000 61082.0538 -221790.8268 222.1997 -282872.8806 -223476.2576 222.1997 -4269.6708 -3354.1998 921491.4634 -4269.6708 -3354.1998
ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2897 24689.8970 0.0000 0.0000 54714.9832 -221665.5378 199.0381 -276380.5211 -223477.2859 199.0381 -4381.8243 -3200.6937 921491.4634 -4381.8243 -3200.6937
ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8942 24849.5776 0.0000 0.0000 58070.8721 -222575.0717 211.2459 -280645.9438 -223447.0524 211.2459 -3364.1641 -3048.1295 921491.4634 -3364.1641 -3048.1295
ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2980 25088.6262 0.0000 0.0000 59867.7844 -223079.1309 217.7825 -282946.9152 -223360.7371 217.7825 -2383.2339 -2851.6449 921491.4634 -2383.2339 -2851.6449
ENERGY: 6 18385.4957 25630.3461 5063.5878 191.5051 -349783.2223 25459.6294 0.0000 0.0000 52507.9933 -222544.6648 191.0096 -275052.6582 -223356.7152 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946
ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0130 25887.6534 0.0000 0.0000 42953.1286 -221679.2683 156.2517 -264632.3969 -223352.8554 156.2517 -2593.7691 -2341.6011 921491.4634 -2593.7691 -2341.6011
ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3011 26266.0174 0.0000 0.0000 42465.0707 -221790.4529 154.4763 -264255.5237 -223296.4331 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011
ENERGY: 9 20060.8537 18806.4011 5223.1938 258.7496 -344109.9403 26591.7245 0.0000 0.0000 50541.8171 -222627.2005 183.8572 -273169.0176 -223230.8086 183.8572 -1151.0633 -1886.9948 921491.4634 -1151.0633 -1886.9948
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 10 14350.7486 17395.0176 5234.2194 265.4605 -342745.2672 26963.6414 0.0000 0.0000 55373.6415 -223162.5381 201.4341 -278536.1796 -223232.0104 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309
ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0266 27435.0793 0.0000 0.0000 49899.6949 -222651.4170 181.5214 -272551.1119 -223231.3829 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296
ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2133 27945.8074 0.0000 0.0000 40727.6954 -221906.7861 148.1562 -262634.4815 -223172.5613 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187
ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5483 28408.4744 0.0000 0.0000 38364.5171 -221841.4601 139.5596 -260205.9772 -223110.9488 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511
ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4722 28840.3575 0.0000 0.0000 43120.5707 -222527.8873 156.8608 -265648.4580 -223112.7585 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064
ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9011 29330.1986 0.0000 0.0000 46274.3875 -222871.0550 168.3335 -269145.4425 -223114.1847 168.3335 -276.1130 -654.0185 921491.4634 -276.1130 -654.0185
ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7438 29909.1296 0.0000 0.0000 43310.7888 -222477.2333 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016
ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3076 30497.9364 0.0000 0.0000 39857.6662 -221933.4200 144.9912 -261791.0862 -223067.7882 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262
ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8515 153.9085 -264.8020 -408.6302 921491.4634 -264.8020 -408.6302
ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5495 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 ============== 13.0523
LDB: ============== END OF LOAD BALANCING =============== 13.0524
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 13.0528
TIMING: 20 CPU: 10.4864, 0.476105/step Wall: 10.4864, 0.476105/step, 0.0634807 hours remaining, 3217.445312 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 20 17965.5059 22054.9968 5321.8173 125.9640 -348206.1516 31862.6111 0.0000 0.0000 47960.4282 -222914.8283 174.4669 -270875.2565 -223082.7608 174.4669 -133.8115 -346.5459 921491.4634 -133.8115 -346.5459
ENERGY: 21 24039.1423 23261.1505 5329.8150 124.9653 -349366.5698 32291.6370 0.0000 0.0000 42039.3837 -222280.4760 152.9277 -264319.8596 -223063.1338 152.9277 -740.3954 -247.6204 921491.4634 -740.3954 -247.6204
ENERGY: 22 27739.0450 24128.7772 5344.8281 128.0343 -349763.5537 32625.8383 0.0000 0.0000 37948.0934 -221848.9373 138.0447 -259797.0307 -223062.3009 138.0447 -901.2300 -130.9897 921491.4634 -901.2300 -130.9897
ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6447 32798.0362 0.0000 0.0000 41280.9383 -222228.9634 150.1687 -263509.9017 -223063.4053 150.1687 -121.6533 -27.8474 921491.4634 -121.6533 -27.8474
ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3086 32880.6042 0.0000 0.0000 47144.4570 -222873.9443 171.4986 -270018.4013 -223056.8662 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533
ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2601 32989.6205 0.0000 0.0000 47486.3028 -222816.2122 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 -347249.8434 33136.3761 0.0000 0.0000 43029.5317 -222160.8745 156.5296 -265190.4062 -223051.5348 156.5296 769.4263 319.1966 921491.4634 769.4263 319.1966
ENERGY: 27 26456.6583 17946.7066 5557.4986 167.2901 -347403.8183 33225.3823 0.0000 0.0000 42147.2259 -221903.0566 153.3200 -264050.2825 -223051.1655 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595
ENERGY: 28 21041.4521 17329.1339 5601.2360 173.7564 -347813.2806 33197.2135 0.0000 0.0000 47975.5933 -222494.8955 174.5220 -270470.4887 -223001.5673 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476
ENERGY: 29 15396.3270 18061.9472 5634.3634 178.8635 -348340.9353 33114.0513 0.0000 0.0000 52817.3032 -223138.0798 192.1348 -275955.3830 -223013.8479 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 30 18751.3177 19659.9906 5655.0732 182.5488 -348790.2988 33060.9284 0.0000 0.0000 48617.0317 -222863.4084 176.8554 -271480.4401 -223014.4703 176.8554 -820.6934 415.3193 921491.4634 -820.6934 415.3193
ENERGY: 31 27694.5951 21259.1820 5664.2790 184.9293 -348929.5885 33008.3021 0.0000 0.0000 39136.7131 -221981.5879 142.3686 -261118.3010 -223012.7195 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912
ENERGY: 32 30068.2853 22087.7452 5665.1959 186.2529 -348469.1900 32843.5147 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1961 -222879.6159 130.8009 -898.8256 477.0667 921491.4634 -898.8256 477.0667
ENERGY: 33 21814.4412 21866.1208 5662.7076 186.8472 -347503.8046 32533.7071 0.0000 0.0000 43073.5125 -222366.4682 156.6896 -265439.9807 -222875.1214 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050
ENERGY: 34 13147.3107 20822.2764 5661.3994 187.1344 -346393.9751 32190.4000 0.0000 0.0000 51261.5111 -223123.9431 186.4753 -274385.4542 -222873.5745 186.4753 2726.2718 368.4769 921491.4634 2726.2718 368.4769
ENERGY: 35 14939.6595 19533.2380 5664.6046 187.4826 -345707.8425 31926.7433 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5853 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950
ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5538 31727.7259 0.0000 0.0000 43465.0627 -222071.4679 158.1140 -265536.5306 -222792.6599 158.1140 1784.3269 140.1452 921491.4634 1784.3269 140.1452
ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2317 31489.4429 0.0000 0.0000 41035.8279 -221781.5442 149.2771 -262817.3721 -222776.0508 149.2771 189.9686 -80.8845 921491.4634 189.9686 -80.8845
ENERGY: 38 21417.9356 19485.8051 5699.4394 190.5896 -347297.8751 31169.4569 0.0000 0.0000 46867.8924 -222466.7560 170.4925 -269334.6484 -222782.6200 170.4925 -1003.8464 -364.7808 921491.4634 -1003.8464 -364.7808
ENERGY: 39 14905.2240 21194.3324 5709.6116 192.2159 -348062.9364 30838.9348 0.0000 0.0000 52072.4157 -223150.2022 189.4251 -275222.6178 -222787.6444 189.4251 -2066.3976 -633.0732 921491.4634 -2066.3976 -633.0732
TIMING: 40 CPU: 20.0059, 0.475974/step Wall: 20.0059, 0.475974/step, 0.0608189 hours remaining, 3218.335938 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: 40 18175.3607 23091.9465 5712.9374 193.7351 -348398.4384 30569.2891 0.0000 0.0000 47793.1194 -222862.0502 173.8582 -270655.1696 -222794.4438 173.8582 -3285.9429 -815.4643 921491.4634 -3285.9429 -815.4643
ENERGY: 41 27454.8769 24388.3754 5707.1933 194.7033 -347996.2242 30319.6952 0.0000 0.0000 37998.4751 -221932.9050 138.2280 -259931.3801 -222755.1649 138.2280 -3958.3724 -910.5637 921491.4634 -3958.3724 -910.5637
ENERGY: 42 30245.9365 24360.9625 5691.6440 194.6822 -346664.6375 29990.2515 0.0000 0.0000 34554.7186 -221626.4422 125.7006 -256181.1607 -222751.8057 125.7006 -2976.0494 -957.7117 921491.4634 -2976.0494 -957.7117
ENERGY: 43 22419.9626 22840.1581 5668.3987 193.3183 -344561.3429 29565.6875 0.0000 0.0000 41572.6525 -222301.1652 151.2299 -263873.8177 -222749.5271 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641
ENERGY: 44 13688.4096 20366.1989 5642.0670 190.5057 -342301.7067 29147.7409 0.0000 0.0000 50206.1687 -223060.6159 182.6362 -273266.7845 -222789.1128 182.6362 2147.6094 -988.8248 921491.4634 2147.6094 -988.8248
ENERGY: 45 14321.4099 17966.5587 5618.8540 186.4749 -340529.7786 28826.5124 0.0000 0.0000 50723.4105 -222886.5583 184.5178 -273609.9687 -222752.6209 184.5178 3021.8265 -984.7720 921491.4634 3021.8265 -984.7720
ENERGY: 46 21810.6587 16543.1497 5604.0209 181.6747 -339671.2258 28584.9900 0.0000 0.0000 44777.2512 -222169.4805 162.8873 -266946.7317 -222751.4824 162.8873 1989.9578 -1018.5225 921491.4634 1989.9578 -1018.5225
ENERGY: 47 25437.8368 16504.7275 5601.0153 176.7222 -339657.9449 28339.0468 0.0000 0.0000 41682.3532 -221916.2432 151.6289 -263598.5965 -222754.8497 151.6289 54.8289 -1124.4910 921491.4634 54.8289 -1124.4910
ENERGY: 48 21357.5060 17642.4096 5610.4033 172.2811 -340167.0770 28053.2905 0.0000 0.0000 44880.0446 -222451.1419 163.2613 -267331.1865 -222747.8061 163.2613 -1888.5356 -1283.7457 921491.4634 -1888.5356 -1283.7457
ENERGY: 49 16985.3515 19390.5976 5630.3277 169.0122 -340784.2164 27774.0614 0.0000 0.0000 47923.0135 -222911.8524 174.3308 -270834.8659 -222725.3128 174.3308 -3676.9793 -1433.1005 921491.4634 -3676.9793 -1433.1005
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 50 19512.3275 21075.3037 5656.6882 167.3307 -341202.9166 27544.8543 0.0000 0.0000 44585.1128 -222661.2995 162.1884 -267246.4123 -222726.3509 162.1884 -5131.5005 -1515.5730 921491.4634 -5131.5005 -1515.5730
ENERGY: 51 25615.9433 22157.8701 5684.9275 167.4747 -341126.1280 27328.9661 0.0000 0.0000 38129.3340 -222041.6124 138.7040 -260170.9463 -222724.6097 138.7040 -5492.8749 -1521.8809 921491.4634 -5492.8749 -1521.8809
ENERGY: 52 26599.5776 22300.8007 5710.5529 169.4115 -340421.7969 27055.6870 0.0000 0.0000 36644.3526 -221941.4146 133.3021 -258585.7673 -222664.4105 133.3021 -4033.2857 -1479.3806 921491.4634 -4033.2857 -1479.3806
ENERGY: 53 20876.6368 21508.4524 5730.1472 172.8903 -339217.4845 26725.0591 0.0000 0.0000 41780.5338 -222423.7648 151.9861 -264204.2987 -222626.8757 151.9861 -1166.2843 -1403.6007 921491.4634 -1166.2843 -1403.6007
ENERGY: 54 15863.6306 20168.3229 5741.5298 177.3856 -338073.5151 26417.7964 0.0000 0.0000 46874.2685 -222830.5812 170.5157 -269704.8497 -222622.2852 170.5157 1612.1874 -1309.5972 921491.4634 1612.1874 -1309.5972
ENERGY: 55 17325.1625 18996.7298 5745.1677 182.3524 -337579.2205 26194.8264 0.0000 0.0000 46522.3671 -222612.6146 169.2356 -269134.9817 -222618.0515 169.2356 2924.0341 -1225.8965 921491.4634 2924.0341 -1225.8965
ENERGY: 56 21834.7094 18663.5591 5743.6590 187.2691 -338017.4583 26036.1975 0.0000 0.0000 43350.8709 -222201.1933 157.6986 -265552.0642 -222594.3334 157.6986 2523.1283 -1193.8778 921491.4634 2523.1283 -1193.8778
ENERGY: 57 22701.7346 19414.2156 5740.7572 191.7056 -339107.6098 25882.7605 0.0000 0.0000 42990.4501 -222185.9862 156.3874 -265176.4362 -222571.6336 156.3874 977.8011 -1232.6113 921491.4634 977.8011 -1232.6113
ENERGY: 58 19883.4031 20861.6710 5739.1627 195.2453 -340404.3081 25718.1138 0.0000 0.0000 45412.5622 -222594.1500 165.1984 -268006.7122 -222577.8453 165.1984 -1125.6285 -1313.5157 921491.4634 -1125.6285 -1313.5157
ENERGY: 59 19374.3744 22284.0260 5740.2029 197.5683 -341451.8758 25574.1727 0.0000 0.0000 45544.2647 -222737.2668 165.6775 -268281.5315 -222582.7241 165.6775 -3411.1338 -1378.9660 921491.4634 -3411.1338 -1378.9660
TIMING: 60 CPU: 29.513, 0.475357/step Wall: 29.513, 0.475357/step, 0.0580992 hours remaining, 3218.644531 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: 60 23449.5631 23017.6821 5743.3644 198.4364 -341915.2509 25462.3565 0.0000 0.0000 41666.5932 -222377.2553 151.5716 -264043.8485 -222570.6178 151.5716 -5200.1105 -1391.6025 921491.4634 -5200.1105 -1391.6025
ENERGY: 61 26674.7927 22795.6787 5746.9986 197.7625 -341507.2980 25336.2700 0.0000 0.0000 38754.3266 -222001.4690 140.9776 -260755.7956 -222554.3354 140.9776 -5512.1721 -1343.6393 921491.4634 -5512.1721 -1343.6393
ENERGY: 62 23713.3996 21736.8997 5748.3994 195.5102 -340178.4242 25148.9603 0.0000 0.0000 41422.2907 -222212.9642 150.6829 -263635.2549 -222552.0909 150.6829 -3887.3628 -1256.6182 921491.4634 -3887.3628 -1256.6182
ENERGY: 63 17514.2895 20290.2285 5745.1998 191.8569 -338254.7871 24925.5375 0.0000 0.0000 46858.5845 -222729.0903 170.4587 -269587.6749 -222547.7678 170.4587 -1126.2163 -1146.3290 921491.4634 -1126.2163 -1146.3290
ENERGY: 64 15617.7658 18981.2685 5735.7991 187.1747 -336395.9951 24738.7760 0.0000 0.0000 48293.1729 -222842.0380 175.6773 -271135.2109 -222561.4986 175.6773 1265.5618 -1044.2088 921491.4634 1265.5618 -1044.2088
ENERGY: 65 19705.6387 18234.5067 5720.3377 182.0597 -335286.5203 24621.7011 0.0000 0.0000 44429.9444 -222392.3321 161.6239 -266822.2765 -222559.5545 161.6239 2327.6924 -981.2890 921491.4634 2327.6924 -981.2890
ENERGY: 66 23379.3197 18178.8888 5700.6416 177.0884 -335167.4130 24541.0361 0.0000 0.0000 41150.1725 -222040.2659 149.6930 -263190.4384 -222559.7128 149.6930 2143.8306 -1012.9653 921491.4634 2143.8306 -1012.9653
ENERGY: 67 21519.5824 18700.7266 5680.7505 172.8625 -335835.2248 24451.2304 0.0000 0.0000 43013.1052 -222296.9671 156.4699 -265310.0723 -222563.8337 156.4699 1146.4322 -1149.3075 921491.4634 1146.4322 -1149.3075
ENERGY: 68 17680.6162 19473.4215 5665.6119 169.8446 -336816.7450 24355.0772 0.0000 0.0000 46695.1030 -222777.0706 169.8640 -269472.1736 -222563.1959 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483
ENERGY: 69 18842.4751 20094.5656 5659.7335 168.3399 -337777.7071 24286.5633 0.0000 0.0000 45946.9669 -222779.0628 167.1424 -268726.0297 -222564.0334 167.1424 -2779.5017 -1554.6030 921491.4634 -2779.5017 -1554.6030
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 70 24924.5823 20195.1315 5665.1982 168.3680 -338344.4667 24244.1912 0.0000 0.0000 40895.8147 -222251.1808 148.7677 -263146.9955 -222565.8442 148.7677 -4812.4045 -1724.3819 921491.4634 -4812.4045 -1724.3819
ENERGY: 71 28189.8263 19687.0901 5681.7657 169.8512 -338280.6763 24173.9254 0.0000 0.0000 38448.3173 -221929.9003 139.8644 -260378.2176 -222566.4520 139.8644 -5473.5667 -1853.2190 921491.4634 -5473.5667 -1853.2190
ENERGY: 72 23727.6572 18857.6814 5706.8665 172.6037 -337528.2066 24038.3798 0.0000 0.0000 42738.3503 -222286.6677 155.4704 -265025.0180 -222525.8449 155.4704 -4315.3029 -1947.4862 921491.4634 -4315.3029 -1947.4862
ENERGY: 73 16493.2848 18282.5326 5736.5768 176.3701 -336410.7713 23875.1232 0.0000 0.0000 48993.3019 -222853.5817 178.2242 -271846.8836 -222501.3403 178.2242 -2196.1795 -1993.4479 921491.4634 -2196.1795 -1993.4479
ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2340 23754.9617 0.0000 0.0000 49505.8491 -222885.9809 180.0887 -272391.8300 -222496.3764 180.0887 -495.0838 -2003.1168 921491.4634 -495.0838 -2003.1168
ENERGY: 75 19899.6434 19448.4298 5789.8058 185.2404 -335174.0288 23698.7353 0.0000 0.0000 43811.0535 -222341.1206 159.3726 -266152.1741 -222492.3613 159.3726 105.3885 -2013.1492 921491.4634 105.3885 -2013.1492
ENERGY: 76 24088.0852 20909.5964 5804.9698 189.4305 -335690.6754 23665.5789 0.0000 0.0000 39065.9954 -221967.0191 142.1114 -261033.0145 -222445.7222 142.1114 -89.2494 -2070.9252 921491.4634 -89.2494 -2070.9252
ENERGY: 77 22199.2675 22223.0497 5809.9321 192.8995 -336701.6737 23613.9740 0.0000 0.0000 40464.2915 -222198.2595 147.1980 -262662.5510 -222417.3392 147.1980 -599.8258 -2169.1062 921491.4634 -599.8258 -2169.1062
ENERGY: 78 17886.0019 22851.3491 5805.4285 195.2662 -337741.3158 23553.3821 0.0000 0.0000 44753.0527 -222696.8352 162.7993 -267449.8879 -222421.1607 162.7993 -1412.5336 -2278.9368 921491.4634 -1412.5336 -2278.9368
ENERGY: 79 18108.1444 22595.1005 5794.6681 196.2478 -338412.9960 23516.3124 0.0000 0.0000 45459.4052 -222743.1175 165.3688 -268202.5228 -222423.9075 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764
TIMING: 80 CPU: 39.0054, 0.474621/step Wall: 39.0054, 0.474621/step, 0.0553724 hours remaining, 3218.953125 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: 80 23193.1683 21560.0611 5781.8893 195.6591 -338486.0880 23496.1344 0.0000 0.0000 41930.4061 -222328.7697 152.5313 -264259.1758 -222421.6002 152.5313 -3928.2140 -2382.1056 921491.4634 -3928.2140 -2382.1056
ENERGY: 81 26423.0615 20084.9471 5771.1022 193.5009 -337763.9086 23440.7321 0.0000 0.0000 39839.6519 -222010.9129 144.9257 -261850.5648 -222384.6117 144.9257 -4377.6860 -2356.2322 921491.4634 -4377.6860 -2356.2322
ENERGY: 82 23281.9358 18596.7908 5764.2397 189.9463 -336325.0808 23318.6738 0.0000 0.0000 42895.4653 -222278.0292 156.0419 -265173.4944 -222383.3809 156.0419 -3616.8099 -2297.6228 921491.4634 -3616.8099 -2297.6228
ENERGY: 83 17463.4116 17611.3785 5761.4800 185.4557 -334548.5449 23165.5264 0.0000 0.0000 47631.4997 -222729.7931 173.2703 -270361.2928 -222380.7999 173.2703 -2245.6201 -2209.9239 921491.4634 -2245.6201 -2209.9239
ENERGY: 84 15692.0180 17521.7595 5761.2958 180.7102 -333070.6343 23043.3534 0.0000 0.0000 48072.9174 -222798.5801 174.8761 -270871.4974 -222420.9190 174.8761 -1264.6407 -2119.1646 921491.4634 -1264.6407 -2119.1646
ENERGY: 85 19034.4748 18377.7083 5761.3316 176.5397 -332350.3363 22972.2187 0.0000 0.0000 43641.9416 -222386.1215 158.7574 -266028.0631 -222396.4596 158.7574 -1101.4911 -2031.8233 921491.4634 -1101.4911 -2031.8233
ENERGY: 86 22361.2995 19720.3242 5758.5583 173.6091 -332514.8437 22921.5212 0.0000 0.0000 39480.2342 -222099.2972 143.6182 -261579.5314 -222396.4727 143.6182 -1408.4308 -1992.0456 921491.4634 -1408.4308 -1992.0456
ENERGY: 87 21898.5873 20858.8154 5750.7775 172.4431 -333299.4427 22859.7331 0.0000 0.0000 39513.3018 -222245.7845 143.7385 -261759.0863 -222398.3220 143.7385 -1739.2135 -2002.6067 921491.4634 -1739.2135 -2002.6067
ENERGY: 88 19807.2124 21236.1263 5737.2297 173.3188 -334313.4196 22793.0785 0.0000 0.0000 42007.3338 -222559.1200 152.8111 -264566.4538 -222408.9129 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955
ENERGY: 89 20138.2922 20745.5547 5719.3133 176.3160 -335202.8323 22743.6988 0.0000 0.0000 43113.7497 -222565.9076 156.8360 -265679.6573 -222389.0014 156.8360 -2409.8247 -2071.1686 921491.4634 -2409.8247 -2071.1686
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 90 22711.6047 19691.0677 5699.8921 181.1111 -335712.1132 22705.2746 0.0000 0.0000 42377.6758 -222345.4871 154.1583 -264723.1629 -222389.2093 154.1583 -2670.9832 -2080.5818 921491.4634 -2670.9832 -2080.5818
ENERGY: 91 23737.5988 18627.1145 5683.0577 187.2277 -335678.4158 22643.5819 0.0000 0.0000 42539.3830 -222260.4522 154.7466 -264799.8352 -222388.3581 154.7466 -2499.0954 -2078.8099 921491.4634 -2499.0954 -2078.8099
ENERGY: 92 21523.8221 18060.4536 5672.6738 194.0387 -335129.0784 22543.7115 0.0000 0.0000 44665.3078 -222469.0709 162.4801 -267134.3787 -222389.6058 162.4801 -1910.9683 -2078.9076 921491.4634 -1910.9683 -2078.9076
ENERGY: 93 18788.3598 18281.5994 5671.3717 200.9119 -334319.2923 22433.7892 0.0000 0.0000 46311.8833 -222631.3770 168.4699 -268943.2603 -222367.8861 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565
ENERGY: 94 18530.9328 19242.9914 5679.4418 207.1113 -333693.3060 22351.2077 0.0000 0.0000 45144.9171 -222536.7040 164.2248 -267681.6210 -222367.0864 164.2248 -1347.2600 -2063.4575 921491.4634 -1347.2600 -2063.4575
ENERGY: 95 20040.4585 20654.3435 5695.3527 212.0383 -333603.6975 22302.2586 0.0000 0.0000 42387.6997 -222311.5462 154.1948 -264699.2460 -222367.4633 154.1948 -1793.7082 -2083.6407 921491.4634 -1793.7082 -2083.6407
ENERGY: 96 20584.1063 22050.3787 5716.0483 215.1945 -334091.8989 22265.7316 0.0000 0.0000 40970.7076 -222289.7317 149.0402 -263260.4393 -222356.3661 149.0402 -2389.6990 -2142.8256 921491.4634 -2389.6990 -2142.8256
ENERGY: 97 19809.1309 22949.2010 5737.7476 216.2279 -334886.9638 22225.8322 0.0000 0.0000 41505.2398 -222443.5845 150.9847 -263948.8243 -222346.5815 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665
ENERGY: 98 19979.7557 22958.8352 5756.3117 214.8681 -335616.8430 22188.2114 0.0000 0.0000 41993.4226 -222525.4382 152.7605 -264518.8608 -222347.6398 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421
ENERGY: 99 22029.8952 22024.0794 5768.5777 211.0972 -336009.8228 22159.4701 0.0000 0.0000 41425.1769 -222391.5264 150.6934 -263816.7032 -222348.0705 150.6934 -3235.8098 -2296.7688 921491.4634 -3235.8098 -2296.7688
LDB: ============= START OF LOAD BALANCING ============== 51.0628
LDB: Largest compute 200 load 0.429206 is 1.2% of average load 36.914759
LDB: Average compute 0.051737 is 0.1% of average load 36.914759
LDB: Partitioning computes with target load 3.691476
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055707
LDB: ============== END OF LOAD BALANCING =============== 51.065
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 51.0658
Info: Initial time: 4 CPUs 0.475218 s/step 5.50021 days/ns 3219.31 MB memory
TIMING: 100 CPU: 48.4899, 0.474222/step Wall: 48.4899, 0.474222/step, 0.0526913 hours remaining, 3219.308594 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 100 23587.3020 20475.3729 5773.0376 205.1510 -335896.4623 22125.7987 0.0000 0.0000 41455.8051 -222273.9952 150.8048 -263729.8003 -222326.1727 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880
ENERGY: 101 22287.2999 18933.8501 5770.3900 197.5201 -335238.2413 22065.3980 0.0000 0.0000 43590.2956 -222393.4876 158.5695 -265983.7832 -222319.4708 158.5695 -1880.2674 -2262.6847 921491.4634 -1880.2674 -2262.6847
ENERGY: 102 19420.3335 17951.6561 5762.8059 188.8891 -334088.2235 21980.7895 0.0000 0.0000 46153.7218 -222630.0275 167.8946 -268783.7493 -222317.3983 167.8946 -924.5795 -2215.2272 921491.4634 -924.5795 -2215.2272
ENERGY: 103 18429.6589 17794.2511 5753.5002 180.0834 -332765.4447 21898.9792 0.0000 0.0000 46061.5883 -222647.3835 167.5594 -268708.9719 -222315.0116 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475
ENERGY: 104 20135.5161 18313.1192 5745.4365 171.9705 -331716.6193 21838.6802 0.0000 0.0000 43114.8219 -222397.0749 156.8399 -265511.8967 -222300.0343 156.8399 -904.7452 -2132.5694 921491.4634 -904.7452 -2132.5694
ENERGY: 105 21674.8146 19112.5120 5740.5773 165.3638 -331353.5905 21791.8563 0.0000 0.0000 40663.3131 -222205.1534 147.9220 -262868.4665 -222297.2862 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925
ENERGY: 106 20688.3525 19760.1604 5739.0355 160.9482 -331684.6912 21743.4748 0.0000 0.0000 41270.8908 -222321.8290 150.1322 -263592.7198 -222299.8103 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737
ENERGY: 107 18828.1851 20041.3661 5739.7936 159.1631 -332486.5660 21693.8616 0.0000 0.0000 43452.4230 -222571.7736 158.0680 -266024.1966 -222302.3924 158.0680 -3435.4055 -2264.9714 921491.4634 -3435.4055 -2264.9714
ENERGY: 108 19374.7527 19955.6335 5740.9974 160.1493 -333435.9263 21654.4583 0.0000 0.0000 43952.1727 -222597.7626 159.8859 -266549.9352 -222305.0564 159.8859 -3989.5484 -2325.7046 921491.4634 -3989.5484 -2325.7046
ENERGY: 109 22394.0521 19651.8555 5740.7059 163.7566 -334323.6678 21623.9120 0.0000 0.0000 42380.9037 -222368.4820 154.1701 -264749.3857 -222289.2483 154.1701 -4162.2877 -2354.5142 921491.4634 -4162.2877 -2354.5142
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 110 24310.7312 19315.3191 5736.8740 169.5643 -334907.1600 21583.6717 0.0000 0.0000 41568.0397 -222222.9600 151.2131 -263790.9998 -222288.3778 151.2131 -3608.1962 -2356.1915 921491.4634 -3608.1962 -2356.1915
ENERGY: 111 22660.5936 19186.3867 5728.6091 176.9885 -335028.8260 21518.8536 0.0000 0.0000 43385.4034 -222371.9911 157.8242 -265757.3945 -222286.8997 157.8242 -2331.3777 -2338.2311 921491.4634 -2331.3777 -2338.2311
ENERGY: 112 19381.8200 19463.5169 5716.4074 185.3624 -334677.6373 21440.9489 0.0000 0.0000 45860.8184 -222628.7634 166.8291 -268489.5818 -222302.4569 166.8291 -894.2293 -2309.1963 921491.4634 -894.2293 -2309.1963
ENERGY: 113 18216.1582 20180.8083 5702.4491 194.0323 -334046.4824 21376.2232 0.0000 0.0000 45761.5814 -222615.2300 166.4681 -268376.8114 -222273.7401 166.4681 -55.6424 -2273.8625 921491.4634 -55.6424 -2273.8625
ENERGY: 114 19843.9972 21062.4094 5689.3793 202.2945 -333472.4287 21337.7637 0.0000 0.0000 42964.6870 -222371.8977 156.2937 -265336.5847 -222272.2453 156.2937 -128.5963 -2261.6571 921491.4634 -128.5963 -2261.6571
ENERGY: 115 21448.4484 21679.6561 5680.2429 209.5308 -333239.9678 21316.4508 0.0000 0.0000 40710.1056 -222195.5332 148.0922 -262905.6388 -222272.7007 148.0922 -905.3247 -2296.5621 921491.4634 -905.3247 -2296.5621
ENERGY: 116 20838.2582 21694.4196 5677.2615 215.2237 -333429.0366 21301.4964 0.0000 0.0000 41385.0931 -222317.2843 150.5476 -263702.3773 -222276.5257 150.5476 -2000.5239 -2380.1423 921491.4634 -2000.5239 -2380.1423
ENERGY: 117 19309.7303 21105.1712 5681.4214 219.0426 -333858.2252 21295.0742 0.0000 0.0000 43733.0002 -222514.7854 159.0886 -266247.7856 -222254.7024 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443
ENERGY: 118 19488.7485 20180.1711 5691.5867 220.7069 -334305.8416 21303.6951 0.0000 0.0000 44852.5144 -222568.4190 163.1611 -267420.9334 -222257.5957 163.1611 -4287.8518 -2560.8626 921491.4634 -4287.8518 -2560.8626
ENERGY: 119 21608.8169 19327.4369 5705.7183 220.1523 -334582.5766 21318.6507 0.0000 0.0000 43971.5398 -222430.2617 159.9564 -266401.8015 -222258.7219 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635
LDB: ============= START OF LOAD BALANCING ============== 60.5331
LDB: ============== END OF LOAD BALANCING =============== 60.5332
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 60.5336
TIMING: 120 CPU: 57.9543, 0.473222/step Wall: 57.9543, 0.473222/step, 0.0499513 hours remaining, 3219.566406 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: 120 23278.7482 18843.5009 5721.1111 217.5091 -334559.3220 21317.8986 0.0000 0.0000 42838.0030 -222342.5510 155.8329 -265180.5541 -222260.9693 155.8329 -4802.3839 -2609.8233 921491.4634 -4802.3839 -2609.8233
ENERGY: 121 22753.8286 18833.9840 5735.1155 213.1885 -334109.3887 21287.1663 0.0000 0.0000 42902.9083 -222383.1976 156.0690 -265286.1058 -222238.8455 156.0690 -3789.7329 -2573.0323 921491.4634 -3789.7329 -2573.0323
ENERGY: 122 20911.3204 19183.7911 5744.9150 207.6395 -333246.0911 21235.0876 0.0000 0.0000 43471.2678 -222492.0697 158.1365 -265963.3376 -222236.2048 158.1365 -2259.2351 -2503.9466 921491.4634 -2259.2351 -2503.9466
ENERGY: 123 19716.6567 19702.2262 5748.9495 201.5075 -332195.6666 21181.3173 0.0000 0.0000 43159.1486 -222485.8609 157.0011 -265645.0096 -222233.3016 157.0011 -827.7758 -2423.1752 921491.4634 -827.7758 -2423.1752
ENERGY: 124 19701.7330 20151.8503 5747.1965 195.4812 -331340.9826 21138.0468 0.0000 0.0000 42008.6530 -222398.0218 152.8159 -264406.6748 -222234.8509 152.8159 8.3516 -2371.2952 921491.4634 8.3516 -2371.2952
ENERGY: 125 19961.8489 20319.7043 5741.5018 190.2907 -331002.3876 21106.9631 0.0000 0.0000 41347.6161 -222334.4629 150.4113 -263682.0789 -222218.5352 150.4113 16.1240 -2370.5229 921491.4634 16.1240 -2370.5229
ENERGY: 126 19913.8781 20060.3741 5734.4101 186.3237 -331257.3388 21089.4917 0.0000 0.0000 41888.6056 -222384.2556 152.3792 -264272.8613 -222220.0404 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872
ENERGY: 127 20034.1247 19457.5519 5728.8730 183.8513 -331985.2681 21088.4980 0.0000 0.0000 43047.2720 -222445.0973 156.5941 -265492.3693 -222223.2518 156.5941 -2122.5054 -2533.3235 921491.4634 -2122.5054 -2533.3235
ENERGY: 128 20681.9268 18818.3078 5727.0308 182.9174 -332977.2826 21101.0436 0.0000 0.0000 44006.3124 -222459.7437 160.0829 -266466.0562 -222232.5707 160.0829 -3698.9566 -2655.1908 921491.4634 -3698.9566 -2655.1908
ENERGY: 129 21368.2885 18554.7976 5729.8505 183.4688 -333997.8248 21115.0501 0.0000 0.0000 44607.0893 -222439.2801 162.2683 -267046.3695 -222215.2565 162.2683 -4993.9820 -2763.9222 921491.4634 -4993.9820 -2763.9222
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 130 21553.6086 18898.7761 5736.4508 185.0194 -334776.0135 21118.0423 0.0000 0.0000 44811.1497 -222472.9667 163.0106 -267284.1164 -222216.5364 163.0106 -5536.0555 -2842.3154 921491.4634 -5536.0555 -2842.3154
ENERGY: 131 21530.9955 19804.6627 5745.0872 187.0957 -335083.2641 21105.7069 0.0000 0.0000 44221.5102 -222488.2059 160.8657 -266709.7161 -222215.1804 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597
ENERGY: 132 21696.5184 20951.9796 5753.4447 189.2233 -334841.7367 21081.3851 0.0000 0.0000 42732.1265 -222437.0591 155.4477 -265169.1856 -222222.8147 155.4477 -4015.6410 -2856.5553 921491.4634 -4015.6410 -2856.5553
ENERGY: 133 21569.7011 21939.4304 5759.4053 191.1377 -334187.7138 21049.8506 0.0000 0.0000 41346.5714 -222331.6173 150.4075 -263678.1887 -222209.0243 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333
ENERGY: 134 20380.1718 22407.7420 5761.0449 192.4922 -333420.8524 21018.0949 0.0000 0.0000 41320.1609 -222341.1456 150.3114 -263661.3065 -222206.0448 150.3114 -846.9781 -2759.4267 921491.4634 -846.9781 -2759.4267
ENERGY: 135 18735.1492 22221.9399 5757.7067 193.2251 -332860.3439 20999.0422 0.0000 0.0000 42497.1277 -222456.1531 154.5929 -264953.2808 -222204.4871 154.5929 191.9083 -2745.1432 921491.4634 191.9083 -2745.1432
ENERGY: 136 18381.4539 21453.0791 5750.0867 193.4037 -332655.7485 21006.3295 0.0000 0.0000 43348.3540 -222523.0417 157.6894 -265871.3956 -222211.0692 157.6894 198.1852 -2776.3542 921491.4634 198.1852 -2776.3542
ENERGY: 137 19975.5715 20347.8313 5740.3098 193.2572 -332832.5915 21040.1067 0.0000 0.0000 43092.4468 -222443.0682 156.7585 -265535.5150 -222209.8936 156.7585 -927.2501 -2841.0684 921491.4634 -927.2501 -2841.0684
ENERGY: 138 21874.8524 19195.4802 5730.8549 192.8766 -333203.4341 21083.5324 0.0000 0.0000 42784.9638 -222340.8737 155.6399 -265125.8376 -222213.1814 155.6399 -2704.7054 -2927.3524 921491.4634 -2704.7054 -2927.3524
ENERGY: 139 22116.0294 18330.1125 5724.2506 192.4679 -333575.3360 21115.6333 0.0000 0.0000 43705.6789 -222391.1634 158.9892 -266096.8423 -222217.3487 158.9892 -4443.4106 -3015.1527 921491.4634 -4443.4106 -3015.1527
TIMING: 140 CPU: 67.4132, 0.472945/step Wall: 67.4132, 0.472945/step, 0.0472945 hours remaining, 3219.710938 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: 140 20992.5975 17997.1578 5722.1741 192.2140 -333726.9443 21127.4061 0.0000 0.0000 45144.2514 -222551.1434 164.2224 -267695.3948 -222224.0363 164.2224 -5617.7627 -3080.3638 921491.4634 -5617.7627 -3080.3638
ENERGY: 141 20605.2147 18251.9196 5725.3083 192.2642 -333525.1326 21120.3061 0.0000 0.0000 45039.8864 -222590.2333 163.8427 -267630.1197 -222215.3921 163.8427 -6017.5038 -3087.0005 921491.4634 -6017.5038 -3087.0005
ENERGY: 142 21702.7400 18860.4299 5732.9228 192.6003 -332879.0282 21093.2714 0.0000 0.0000 42868.0674 -222428.9964 155.9422 -265297.0638 -222213.3922 155.9422 -5532.0376 -3029.5546 921491.4634 -5532.0376 -3029.5546
ENERGY: 143 22457.6179 19468.7637 5743.5741 193.1827 -331957.5934 21040.0378 0.0000 0.0000 40797.9948 -222256.4225 148.4119 -263054.4173 -222209.6225 148.4119 -4179.8277 -2928.5086 921491.4634 -4179.8277 -2928.5086
ENERGY: 144 21007.3339 19787.0058 5755.2166 193.9151 -331097.8397 20965.2215 0.0000 0.0000 41087.3103 -222301.8365 149.4643 -263389.1468 -222194.0941 149.4643 -2265.2408 -2825.3503 921491.4634 -2265.2408 -2825.3503
ENERGY: 145 18390.7599 19760.7603 5765.7577 194.6436 -330692.1923 20892.9233 0.0000 0.0000 43191.0818 -222496.2656 157.1173 -265687.3474 -222180.9593 157.1173 -495.5029 -2742.5238 921491.4634 -495.5029 -2742.5238
ENERGY: 146 17494.3905 19517.0964 5773.0763 195.1974 -330883.4475 20850.7305 0.0000 0.0000 44468.0626 -222584.8937 161.7626 -267052.9563 -222180.0853 161.7626 380.5832 -2698.3695 921491.4634 380.5832 -2698.3695
ENERGY: 147 19349.0815 19284.4052 5776.1299 195.3841 -331633.2791 20843.7953 0.0000 0.0000 43729.9297 -222454.5534 159.0775 -266184.4831 -222180.7856 159.0775 12.4496 -2697.6200 921491.4634 12.4496 -2697.6200
ENERGY: 148 21731.1608 19240.1451 5775.1361 195.0156 -332748.3461 20852.0478 0.0000 0.0000 42647.1433 -222307.6974 155.1386 -264954.8406 -222173.9044 155.1386 -1313.5162 -2742.2255 921491.4634 -1313.5162 -2742.2255
ENERGY: 149 22154.0980 19476.6232 5771.6403 193.9272 -333952.9656 20853.5364 0.0000 0.0000 43165.2619 -222337.8787 157.0234 -265503.1406 -222149.8014 157.0234 -2998.4811 -2814.2281 921491.4634 -2998.4811 -2814.2281
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 150 21015.8991 19956.3834 5767.3089 192.0924 -334899.3754 20845.5771 0.0000 0.0000 44606.5897 -222515.5248 162.2665 -267122.1145 -222153.2669 162.2665 -4472.9373 -2881.9211 921491.4634 -4472.9373 -2881.9211
ENERGY: 151 20656.1099 20586.9275 5763.7530 189.5631 -335303.4338 20835.7247 0.0000 0.0000 44710.6378 -222560.7179 162.6450 -267271.3556 -222155.1382 162.6450 -5407.8406 -2907.6330 921491.4634 -5407.8406 -2907.6330
ENERGY: 152 21757.0223 21203.4202 5761.8055 186.4838 -335072.1085 20820.7501 0.0000 0.0000 42914.6704 -222427.9563 156.1118 -265342.6267 -222175.0515 156.1118 -5552.0271 -2878.0875 921491.4634 -5552.0271 -2878.0875
ENERGY: 153 22396.4537 21618.6021 5761.5688 183.0547 -334307.6858 20787.1624 0.0000 0.0000 41296.2810 -222264.5631 150.2245 -263560.8441 -222152.0203 150.2245 -4765.4777 -2800.4121 921491.4634 -4765.4777 -2800.4121
ENERGY: 154 20952.1344 21640.3345 5761.9239 179.5647 -333344.9133 20735.3659 0.0000 0.0000 41746.1291 -222329.4608 151.8609 -264075.5899 -222148.7915 151.8609 -3178.1875 -2707.3605 921491.4634 -3178.1875 -2707.3605
ENERGY: 155 18734.5491 21249.5939 5761.4993 176.3183 -332564.0954 20691.4724 0.0000 0.0000 43448.4574 -222502.2051 158.0535 -265950.6625 -222145.9854 158.0535 -1408.3064 -2623.9032 921491.4634 -1408.3064 -2623.9032
ENERGY: 156 18312.4483 20599.9073 5758.8570 173.6449 -332218.9145 20684.3829 0.0000 0.0000 44137.5522 -222552.1219 160.5603 -266689.6740 -222166.8048 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313
ENERGY: 157 20043.0837 19943.2665 5753.0947 171.8900 -332363.0657 20715.7865 0.0000 0.0000 43325.6933 -222410.2510 157.6070 -265735.9443 -222155.5009 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665
ENERGY: 158 21695.0845 19425.3239 5743.5667 171.3409 -332829.8100 20761.5805 0.0000 0.0000 42713.6820 -222319.2315 155.3806 -265032.9135 -222157.3220 155.3806 -715.5935 -2586.7969 921491.4634 -715.5935 -2586.7969
ENERGY: 159 21695.6534 19084.6410 5730.9315 172.1899 -333376.4005 20800.7929 0.0000 0.0000 43483.6004 -222408.5913 158.1814 -265892.1917 -222160.0969 158.1814 -1882.1012 -2660.7875 921491.4634 -1882.1012 -2660.7875
TIMING: 160 CPU: 76.8565, 0.472161/step Wall: 76.8565, 0.472161/step, 0.044593 hours remaining, 3220.046875 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: 160 21093.2842 18859.3047 5717.0749 174.4915 -333735.9156 20833.5471 0.0000 0.0000 44515.8596 -222542.3535 161.9365 -267058.2131 -222175.6788 161.9365 -3202.8705 -2752.7604 921491.4634 -3202.8705 -2752.7604
ENERGY: 161 21561.6001 18685.5961 5704.9782 178.2042 -333710.7599 20865.7132 0.0000 0.0000 44220.7113 -222493.9568 160.8628 -266714.6681 -222160.9740 160.8628 -4385.1102 -2823.4852 921491.4634 -4385.1102 -2823.4852
ENERGY: 162 22512.8125 18508.1494 5697.2826 183.0024 -333202.6499 20887.8856 0.0000 0.0000 43070.6067 -222342.9106 156.6790 -265413.5173 -222161.4908 156.6790 -5004.1554 -2859.8871 921491.4634 -5004.1554 -2859.8871
ENERGY: 163 21937.9852 18346.8658 5696.1509 188.4544 -332368.8227 20884.6196 0.0000 0.0000 43005.6962 -222309.0507 156.4429 -265314.7468 -222160.7803 156.4429 -4776.8220 -2868.7270 921491.4634 -4776.8220 -2868.7270
ENERGY: 164 19652.8065 18261.0401 5702.5306 194.0206 -331567.4471 20861.9109 0.0000 0.0000 44426.5344 -222468.6039 161.6115 -266895.1383 -222170.9034 161.6115 -3836.1733 -2870.4449 921491.4634 -3836.1733 -2870.4449
ENERGY: 165 18074.0951 18343.8151 5716.1638 199.2019 -331183.0466 20849.6742 0.0000 0.0000 45425.8564 -222574.2401 165.2468 -268000.0965 -222153.1699 165.2468 -2737.5186 -2867.1447 921491.4634 -2737.5186 -2867.1447
ENERGY: 166 18979.7069 18650.1654 5734.9735 203.3281 -331407.1002 20870.8939 0.0000 0.0000 44483.6888 -222484.3436 161.8194 -266968.0324 -222151.2327 161.8194 -1964.3636 -2870.3839 921491.4634 -1964.3636 -2870.3839
ENERGY: 167 21026.8306 19216.2867 5755.9248 205.8794 -332212.1859 20917.6388 0.0000 0.0000 42775.8061 -222313.8196 155.6066 -265089.6256 -222150.5298 155.6066 -1671.2498 -2889.5868 921491.4634 -1671.2498 -2889.5868
ENERGY: 168 21619.4180 19999.6889 5775.3367 206.4584 -333382.4925 20963.4338 0.0000 0.0000 42492.3349 -222325.8219 154.5754 -264818.1568 -222149.7710 154.5754 -1735.9904 -2933.5976 921491.4634 -1735.9904 -2933.5976
ENERGY: 169 20648.4663 20870.4068 5789.9166 204.9287 -334596.5069 20994.5722 0.0000 0.0000 43600.1909 -222488.0254 158.6055 -266088.2162 -222133.5318 158.6055 -2095.8775 -2988.7947 921491.4634 -2095.8775 -2988.7947
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 170 20485.0012 21574.3799 5797.0542 201.1981 -335480.2499 21017.8094 0.0000 0.0000 43834.2687 -222570.5384 159.4570 -266404.8072 -222135.2423 159.4570 -2696.1966 -3030.4960 921491.4634 -2696.1966 -3030.4960
ENERGY: 171 22225.3640 21884.1725 5796.1347 195.5169 -335757.0013 21036.7488 0.0000 0.0000 42205.8538 -222413.2107 153.5333 -264619.0644 -222135.5894 153.5333 -3373.1625 -3035.3578 921491.4634 -3373.1625 -3035.3578
ENERGY: 172 23612.5241 21689.2903 5788.4217 188.3823 -335345.7505 21036.2039 0.0000 0.0000 40787.7255 -222243.2027 148.3745 -263030.9282 -222132.3043 148.3745 -3754.4379 -3004.4812 921491.4634 -3754.4379 -3004.4812
ENERGY: 173 22089.5491 21081.4670 5776.7002 180.5475 -334414.6775 21003.0505 0.0000 0.0000 41986.3985 -222296.9647 152.7350 -264283.3632 -222121.1462 152.7350 -3608.5986 -2944.3813 921491.4634 -3608.5986 -2944.3813
ENERGY: 174 18699.8472 20250.6916 5763.7521 172.7179 -333314.9340 20954.5022 0.0000 0.0000 44924.4952 -222548.9279 163.4230 -267473.4231 -222120.6680 163.4230 -3086.0087 -2871.4630 921491.4634 -3086.0087 -2871.4630
ENERGY: 175 17219.9375 19455.5735 5752.1494 165.6559 -332464.6995 20928.3118 0.0000 0.0000 46291.0144 -222652.0570 168.3940 -268943.0714 -222120.1887 168.3940 -2676.4055 -2794.4451 921491.4634 -2676.4055 -2794.4451
ENERGY: 176 19195.1038 18891.7629 5743.5896 160.0071 -332124.2127 20943.2095 0.0000 0.0000 44722.5119 -222468.0278 162.6882 -267190.5397 -222127.3370 162.6882 -2658.3221 -2727.5044 921491.4634 -2658.3221 -2727.5044
ENERGY: 177 21863.3195 18664.1736 5738.9484 156.2659 -332371.2411 20981.6518 0.0000 0.0000 42714.2624 -222252.6196 155.3827 -264966.8820 -222125.5137 155.3827 -2870.6845 -2681.8089 921491.4634 -2870.6845 -2681.8089
ENERGY: 178 21917.7898 18733.9560 5737.6245 154.5770 -332975.2975 21015.2133 0.0000 0.0000 43101.1545 -222314.9825 156.7902 -265416.1369 -222126.1322 156.7902 -2936.2255 -2665.7682 921491.4634 -2936.2255 -2665.7682
ENERGY: 179 20058.5718 19018.0841 5738.2698 154.9022 -333648.1818 21038.3004 0.0000 0.0000 45070.9164 -222569.1372 163.9556 -267640.0536 -222127.1793 163.9556 -2805.2707 -2668.3444 921491.4634 -2805.2707 -2668.3444
TIMING: 180 CPU: 86.2917, 0.471763/step Wall: 86.2917, 0.471763/step, 0.0419345 hours remaining, 3220.046875 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: 180 19770.2942 19384.7965 5738.8341 156.9935 -334084.3523 21065.2916 0.0000 0.0000 45324.2214 -222643.9211 164.8771 -267968.1425 -222142.6344 164.8771 -2684.8628 -2671.3560 921491.4634 -2684.8628 -2671.3560
ENERGY: 181 22122.8094 19693.8084 5737.3498 160.4696 -334134.1968 21097.1423 0.0000 0.0000 42906.0429 -222416.5745 156.0804 -265322.6174 -222134.4681 156.0804 -2655.0377 -2656.7563 921491.4634 -2655.0377 -2656.7563
ENERGY: 182 23922.3456 19800.0773 5732.0748 164.8150 -333691.2984 21109.5294 0.0000 0.0000 40770.0179 -222192.4383 148.3101 -262962.4562 -222132.7634 148.3101 -2461.5986 -2635.7203 921491.4634 -2461.5986 -2635.7203
ENERGY: 183 22149.3487 19677.1535 5722.7616 169.5349 -332921.8738 21084.4911 0.0000 0.0000 41834.8234 -222283.7606 152.1836 -264118.5840 -222131.2589 152.1836 -1990.8046 -2626.5157 921491.4634 -1990.8046 -2626.5157
ENERGY: 184 18376.8756 19424.9916 5710.5469 174.1844 -332181.9084 21042.4479 0.0000 0.0000 44880.5527 -222572.3093 163.2631 -267452.8620 -222144.6145 163.2631 -1576.6177 -2645.2275 921491.4634 -1576.6177 -2645.2275
ENERGY: 185 16957.7744 19234.6873 5697.7241 178.4155 -331895.6965 21023.9443 0.0000 0.0000 46149.4987 -222653.6521 167.8792 -268803.1508 -222128.1659 167.8792 -1752.9885 -2679.2078 921491.4634 -1752.9885 -2679.2078
ENERGY: 186 19266.0405 19234.9571 5686.4352 181.9571 -332240.0940 21043.7459 0.0000 0.0000 44391.5886 -222435.3694 161.4844 -266826.9580 -222129.2891 161.4844 -2596.4733 -2731.4264 921491.4634 -2596.4733 -2731.4264
ENERGY: 187 22073.2967 19471.4303 5678.7398 184.6336 -333156.1128 21076.9265 0.0000 0.0000 42449.0055 -222222.0804 154.4178 -264671.0859 -222130.9083 154.4178 -3641.8536 -2802.0867 921491.4634 -3641.8536 -2802.0867
ENERGY: 188 22101.1829 19886.6772 5676.0120 186.3502 -334382.7608 21093.9045 0.0000 0.0000 43113.1614 -222325.4726 156.8338 -265438.6340 -222135.3908 156.8338 -4316.2654 -2887.0591 921491.4634 -4316.2654 -2887.0591
ENERGY: 189 20394.2461 20391.8600 5678.8863 187.1154 -335558.5036 21096.5840 0.0000 0.0000 45245.6387 -222564.1731 164.5912 -267809.8118 -222116.4323 164.5912 -4451.6369 -2950.0786 921491.4634 -4451.6369 -2950.0786
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 190 20342.0725 20848.4446 5686.3597 187.0164 -336318.7428 21106.5488 0.0000 0.0000 45533.2633 -222615.0374 165.6375 -268148.3007 -222116.1590 165.6375 -4141.9210 -2962.8209 921491.4634 -4141.9210 -2962.8209
ENERGY: 191 22534.8505 21157.2824 5696.5257 186.2614 -336419.5246 21124.8644 0.0000 0.0000 43330.7335 -222389.0066 157.6253 -265719.7402 -222114.1140 157.6253 -3471.5976 -2915.5481 921491.4634 -3471.5976 -2915.5481
ENERGY: 192 23768.4830 21244.3746 5706.8010 185.1520 -335814.4789 21125.1404 0.0000 0.0000 41560.2537 -222224.2742 151.1848 -263784.5279 -222108.6419 151.1848 -2412.4655 -2830.7902 921491.4634 -2412.4655 -2830.7902
ENERGY: 193 21710.8594 21097.1072 5714.9848 184.0569 -334711.3257 21092.9042 0.0000 0.0000 42578.8348 -222332.5783 154.8901 -264911.4131 -222093.8904 154.8901 -1181.4695 -2735.1546 921491.4634 -1181.4695 -2735.1546
ENERGY: 194 18383.3649 20711.5282 5719.3482 183.2863 -333492.4631 21054.1040 0.0000 0.0000 44867.8135 -222573.0180 163.2168 -267440.8315 -222092.1689 163.2168 -314.8316 -2651.4482 921491.4634 -314.8316 -2651.4482
ENERGY: 195 17581.7011 20169.9816 5719.7968 183.0839 -332603.8309 21048.2209 0.0000 0.0000 45307.7484 -222593.2981 164.8171 -267901.0465 -222091.6062 164.8171 -398.0879 -2592.7756 921491.4634 -398.0879 -2592.7756
ENERGY: 196 19755.8662 19594.9321 5717.4229 183.5644 -332319.6952 21082.8579 0.0000 0.0000 43603.6154 -222381.4363 158.6180 -265985.0517 -222096.3129 158.6180 -1480.5941 -2574.8092 921491.4634 -1480.5941 -2574.8092
ENERGY: 197 21700.3669 19122.7581 5714.1451 184.7200 -332668.2732 21129.4587 0.0000 0.0000 42574.3654 -222242.4589 154.8738 -264816.8243 -222086.7182 154.8738 -3040.7437 -2596.5495 921491.4634 -3040.7437 -2596.5495
ENERGY: 198 21224.0059 18800.3007 5711.3574 186.3640 -333385.4999 21161.1533 0.0000 0.0000 43911.2863 -222391.0323 159.7372 -266302.3186 -222090.4394 159.7372 -4381.6808 -2646.7680 921491.4634 -4381.6808 -2646.7680
ENERGY: 199 20113.4047 18634.4041 5710.3429 188.2374 -334151.8588 21182.1777 0.0000 0.0000 45722.9588 -222600.3332 166.3276 -268323.2921 -222093.2753 166.3276 -5152.2284 -2691.5412 921491.4634 -5152.2284 -2691.5412
LDB: ============= START OF LOAD BALANCING ============== 98.3047
LDB: Largest compute 200 load 0.423788 is 1.2% of average load 36.732698
LDB: Average compute 0.051480 is 0.1% of average load 36.732698
LDB: TIME 98.3067 LOAD: AVG 36.7327 MAX 37.771 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.43 MB
LDB: TIME 98.3087 LOAD: AVG 36.7327 MAX 37.5929 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.43 MB
LDB: ============== END OF LOAD BALANCING =============== 98.3106
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.3138
Info: Initial time: 4 CPUs 0.472362 s/step 5.46715 days/ns 3221.56 MB memory
TIMING: 200 CPU: 95.7359, 0.472211/step Wall: 95.7359, 0.472211/step, 0.0393509 hours remaining, 3221.558594 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: 200 21073.6836 18595.6351 5711.8747 190.0258 -334670.2812 21209.9247 0.0000 0.0000 45319.1601 -222569.9773 164.8586 -267889.1373 -222114.5246 164.8586 -5241.8525 -2703.6813 921491.4634 -5241.8525 -2703.6813
ENERGY: 201 23380.1029 18674.3334 5716.2802 191.4189 -334751.7132 21239.1340 0.0000 0.0000 43222.4695 -222327.9743 157.2315 -265550.4438 -222100.1079 157.2315 -4546.2004 -2661.1901 921491.4634 -4546.2004 -2661.1901
ENERGY: 202 23622.8117 18850.8451 5722.5980 192.1474 -334305.3008 21243.2751 0.0000 0.0000 42432.5588 -222241.0648 154.3580 -264673.6235 -222096.8292 154.3580 -3005.0519 -2588.0014 921491.4634 -3005.0519 -2588.0014
ENERGY: 203 20743.8946 19130.0391 5729.2400 192.0764 -333501.9374 21215.8253 0.0000 0.0000 44059.6986 -222431.1635 160.2771 -266490.8621 -222093.6428 160.2771 -1046.8259 -2512.4435 921491.4634 -1046.8259 -2512.4435
ENERGY: 204 17862.6125 19486.9557 5734.1463 191.2124 -332722.2201 21188.8402 0.0000 0.0000 45629.4719 -222628.9812 165.9875 -268258.4530 -222116.7004 165.9875 452.9931 -2462.2930 921491.4634 452.9931 -2462.2930
ENERGY: 205 18189.0791 19868.9414 5735.7153 189.6741 -332398.2552 21197.9185 0.0000 0.0000 44690.7148 -222526.2119 162.5725 -267216.9267 -222099.8063 162.5725 731.8534 -2447.6354 921491.4634 731.8534 -2447.6354
ENERGY: 206 20668.8901 20170.9985 5732.9811 187.6404 -332716.3434 21241.8390 0.0000 0.0000 42439.0584 -222274.9359 154.3816 -264713.9943 -222100.3400 154.3816 -230.6569 -2488.2937 921491.4634 -230.6569 -2488.2937
ENERGY: 207 21693.8031 20338.2889 5726.5434 185.3060 -333603.9790 21289.9000 0.0000 0.0000 42143.6913 -222226.4461 153.3072 -264370.1375 -222103.0934 153.3072 -1896.3478 -2585.9683 921491.4634 -1896.3478 -2585.9683
ENERGY: 208 20293.2701 20371.8902 5718.1572 182.8654 -334789.2376 21322.2409 0.0000 0.0000 44428.6270 -222472.1868 161.6191 -266900.8138 -222122.6317 161.6191 -3669.0642 -2719.7953 921491.4634 -3669.0642 -2719.7953
ENERGY: 209 19428.8169 20325.0057 5710.3389 180.5135 -335910.2411 21349.5043 0.0000 0.0000 46273.6801 -222642.3817 168.3309 -268916.0618 -222106.7903 168.3309 -5197.7273 -2836.6307 921491.4634 -5197.7273 -2836.6307
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 210 21385.1733 20194.2567 5705.3139 178.4614 -336615.7766 21385.1095 0.0000 0.0000 45251.4334 -222516.0284 164.6123 -267767.4618 -222108.2018 164.6123 -6091.3662 -2896.2628 921491.4634 -6091.3662 -2896.2628
ENERGY: 211 24099.1927 19985.8630 5704.9373 176.9105 -336667.8926 21415.1476 0.0000 0.0000 43031.7285 -222254.1130 156.5376 -265285.8415 -222106.8543 156.5376 -5900.2978 -2885.1011 921491.4634 -5900.2978 -2885.1011
ENERGY: 212 23739.2709 19730.8221 5710.0295 176.0352 -336013.6225 21412.5982 0.0000 0.0000 42995.1637 -222249.7027 156.4046 -265244.8665 -222104.2320 156.4046 -4424.1002 -2820.3210 921491.4634 -4424.1002 -2820.3210
ENERGY: 213 20150.2161 19524.5248 5720.1722 175.9508 -334874.6442 21380.5551 0.0000 0.0000 45418.7805 -222504.4448 165.2210 -267923.2253 -222097.3836 165.2210 -2174.3118 -2725.0841 921491.4634 -2174.3118 -2725.0841
ENERGY: 214 17315.5530 19421.7448 5733.3059 176.6827 -333645.3936 21358.4484 0.0000 0.0000 46958.4702 -222681.1886 170.8220 -269639.6588 -222093.7408 170.8220 -143.6687 -2626.0578 921491.4634 -143.6687 -2626.0578
ENERGY: 215 18210.5056 19441.9744 5746.5772 178.1492 -332787.3323 21379.5595 0.0000 0.0000 45302.6745 -222527.8918 164.7987 -267830.5663 -222091.0448 164.7987 784.0013 -2554.0368 921491.4634 784.0013 -2554.0368
ENERGY: 216 20973.4717 19522.5063 5756.9571 180.1770 -332560.1063 21436.4835 0.0000 0.0000 42442.1787 -222248.3320 154.3930 -264690.5107 -222073.6158 154.3930 420.9900 -2541.5429 921491.4634 420.9900 -2541.5429
ENERGY: 217 21778.3867 19581.4822 5762.2416 182.5517 -333010.6759 21497.2704 0.0000 0.0000 41983.6750 -222225.0685 152.7251 -264208.7434 -222064.4467 152.7251 -882.1700 -2598.7244 921491.4634 -882.1700 -2598.7244
ENERGY: 218 20165.9156 19540.0893 5761.2415 184.9927 -333856.1149 21546.6560 0.0000 0.0000 44178.6836 -222478.5363 160.7099 -266657.2198 -222068.8157 160.7099 -2628.0652 -2703.9747 921491.4634 -2628.0652 -2703.9747
ENERGY: 219 19429.8639 19413.3933 5754.3577 187.2447 -334778.0710 21596.8807 0.0000 0.0000 45751.9297 -222644.4009 166.4329 -268396.3307 -222073.1722 166.4329 -4457.7332 -2810.5238 921491.4634 -4457.7332 -2810.5238
TIMING: 220 CPU: 105.198, 0.473107/step Wall: 105.198, 0.473107/step, 0.0367972 hours remaining, 3221.558594 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: 220 21580.9143 19260.1138 5743.1672 189.1021 -335473.8431 21655.3183 0.0000 0.0000 44539.5739 -222505.6535 162.0227 -267045.2274 -222092.6289 162.0227 -5898.3511 -2876.6577 921491.4634 -5898.3511 -2876.6577
ENERGY: 221 24234.7391 19146.8280 5730.1602 190.4777 -335718.7274 21699.4243 0.0000 0.0000 42467.0189 -222250.0792 154.4833 -264717.0982 -222077.7835 154.4833 -6342.7097 -2884.3553 921491.4634 -6342.7097 -2884.3553
ENERGY: 222 23735.1224 19085.7309 5717.7679 191.2894 -335388.9913 21700.3076 0.0000 0.0000 42702.0389 -222256.7343 155.3383 -264958.7732 -222075.6637 155.3383 -5368.7279 -2838.7017 921491.4634 -5368.7279 -2838.7017
ENERGY: 223 20286.4337 19110.8427 5708.3528 191.5579 -334633.3913 21665.5241 0.0000 0.0000 45168.7532 -222501.9269 164.3115 -267670.6801 -222072.2456 164.3115 -3322.8077 -2753.9475 921491.4634 -3322.8077 -2753.9475
ENERGY: 224 17721.9818 19276.3017 5703.4616 191.3517 -333831.1560 21637.4892 0.0000 0.0000 46650.8782 -222649.6918 169.7031 -269300.5700 -222098.2848 169.7031 -1151.0971 -2650.6855 921491.4634 -1151.0971 -2650.6855
ENERGY: 225 18451.5608 19639.7348 5703.5482 190.8347 -333424.4648 21647.4587 0.0000 0.0000 45301.5806 -222489.7470 164.7947 -267791.3276 -222079.9381 164.7947 226.2571 -2563.9721 921491.4634 226.2571 -2563.9721
ENERGY: 226 20569.7732 20147.6374 5707.2430 190.0457 -333606.5694 21686.9379 0.0000 0.0000 43034.1678 -222270.7645 156.5465 -265304.9323 -222078.6805 156.5465 530.9031 -2526.3324 921491.4634 530.9031 -2526.3324
ENERGY: 227 21011.1676 20670.4531 5712.3895 189.0770 -334317.7219 21728.2282 0.0000 0.0000 42721.7945 -222284.6120 155.4101 -265006.4065 -222080.2099 155.4101 -104.6490 -2553.6075 921491.4634 -104.6490 -2553.6075
ENERGY: 228 19866.2928 21035.8342 5716.6482 188.0081 -335312.4264 21761.2922 0.0000 0.0000 44242.5385 -222501.8124 160.9422 -266744.3509 -222102.7893 160.9422 -1440.0182 -2625.9674 921491.4634 -1440.0182 -2625.9674
ENERGY: 229 19874.0812 21137.5585 5718.5477 187.0043 -336264.4464 21796.8118 0.0000 0.0000 44976.5836 -222573.8591 163.6124 -267550.4428 -222086.0490 163.6124 -3234.4608 -2710.7216 921491.4634 -3234.4608 -2710.7216
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 230 21999.2454 20926.2536 5717.1889 185.9786 -336838.6562 21834.6449 0.0000 0.0000 43751.0552 -222424.2894 159.1543 -266175.3447 -222088.6910 159.1543 -4902.3780 -2766.0558 921491.4634 -4902.3780 -2766.0558
ENERGY: 231 23806.6617 20470.3272 5713.0793 184.9073 -336794.0750 21849.7232 0.0000 0.0000 42506.4015 -222262.9748 154.6266 -264769.3762 -222089.4823 154.6266 -5730.6842 -2773.7616 921491.4634 -5730.6842 -2773.7616
ENERGY: 232 22812.6531 19886.6601 5707.7133 183.7520 -336072.1013 21820.0134 0.0000 0.0000 43315.5693 -222345.7401 157.5701 -265661.3094 -222098.2754 157.5701 -5301.5937 -2731.4986 921491.4634 -5301.5937 -2731.4986
ENERGY: 233 20035.6405 19318.2043 5703.4910 182.6157 -334889.2830 21760.7375 0.0000 0.0000 45350.0988 -222538.4952 164.9712 -267888.5940 -222089.6821 164.9712 -3899.2117 -2646.7387 921491.4634 -3899.2117 -2646.7387
ENERGY: 234 18553.6066 18856.0076 5702.3325 181.3395 -333642.4872 21712.9297 0.0000 0.0000 46049.0873 -222587.1839 167.5139 -268636.2712 -222086.3329 167.5139 -2187.7193 -2534.9737 921491.4634 -2187.7193 -2534.9737
ENERGY: 235 19419.0964 18603.4162 5705.8180 179.9133 -332789.1749 21702.6095 0.0000 0.0000 44750.4959 -222427.8257 162.7900 -267178.3215 -222083.1203 162.7900 -820.1737 -2429.4349 921491.4634 -820.1737 -2429.4349
ENERGY: 236 20566.0777 18629.1002 5714.2865 178.3391 -332585.8846 21721.5011 0.0000 0.0000 43477.4014 -222299.1787 158.1588 -265776.5800 -222073.0118 158.1588 -108.6482 -2371.7043 921491.4634 -108.6482 -2371.7043
ENERGY: 237 20196.0057 18940.2032 5726.8243 176.7459 -333068.3184 21749.0155 0.0000 0.0000 43898.3779 -222381.1459 159.6902 -266279.5238 -222063.3604 159.6902 -172.1587 -2373.2011 921491.4634 -172.1587 -2373.2011
ENERGY: 238 19419.4412 19404.0885 5740.6977 175.0128 -333964.3150 21778.9042 0.0000 0.0000 44901.2437 -222544.9269 163.3384 -267446.1706 -222065.9777 163.3384 -987.6012 -2425.5309 921491.4634 -987.6012 -2425.5309
ENERGY: 239 20428.8615 19846.5441 5752.8836 173.1946 -334966.8376 21816.7508 0.0000 0.0000 44416.4634 -222532.1397 161.5749 -266948.6031 -222068.9824 161.5749 -2385.1780 -2499.0795 921491.4634 -2385.1780 -2499.0795
TIMING: 240 CPU: 114.652, 0.472675/step Wall: 114.652, 0.472675/step, 0.0341376 hours remaining, 3221.558594 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 22861.0419 20119.9136 5760.6910 171.4213 -335766.3624 21854.4252 0.0000 0.0000 42641.4776 -222357.3919 155.1180 -264998.8695 -222074.0953 155.1180 -3844.9084 -2568.3896 921491.4634 -3844.9084 -2568.3896
ENERGY: 241 23920.0052 20195.4874 5762.7124 169.9828 -336129.3250 21865.1031 0.0000 0.0000 41957.8935 -222258.1406 152.6313 -264216.0341 -222063.9158 152.6313 -4724.4491 -2616.3453 921491.4634 -4724.4491 -2616.3453
ENERGY: 242 22110.7717 20111.8210 5758.5348 169.0441 -335904.8194 21831.0567 0.0000 0.0000 43526.8718 -222396.7195 158.3388 -265923.5912 -222063.5735 158.3388 -4623.1689 -2633.0913 921491.4634 -4623.1689 -2633.0913
ENERGY: 243 19462.3621 19969.6446 5749.3614 168.8705 -335233.7066 21770.4747 0.0000 0.0000 45537.0688 -222575.9245 165.6513 -268112.9933 -222061.6673 165.6513 -3760.4505 -2614.6992 921491.4634 -3760.4505 -2614.6992
ENERGY: 244 18822.2464 19849.3934 5737.4544 169.6534 -334482.6007 21720.5675 0.0000 0.0000 45629.1661 -222554.1195 165.9864 -268183.2856 -222078.7771 165.9864 -2667.7299 -2573.2149 921491.4634 -2667.7299 -2573.2149
ENERGY: 245 20148.2367 19811.7598 5725.7785 171.4559 -334087.5944 21701.2470 0.0000 0.0000 44168.5247 -222360.5918 160.6730 -266529.1165 -222068.6366 160.6730 -1771.6901 -2533.5454 921491.4634 -1771.6901 -2533.5454
ENERGY: 246 20878.5480 19853.7023 5716.8932 174.1558 -334213.1202 21705.0850 0.0000 0.0000 43600.4181 -222284.3179 158.6063 -265884.7360 -222067.4296 158.6063 -1173.7929 -2523.3912 921491.4634 -1173.7929 -2523.3912
ENERGY: 247 19868.5286 19979.6438 5712.7400 177.5412 -334802.1839 21719.8454 0.0000 0.0000 44912.1910 -222431.6938 163.3782 -267343.8848 -222068.1395 163.3782 -982.9999 -2552.5930 921491.4634 -982.9999 -2552.5930
ENERGY: 248 19035.4924 20164.4294 5713.8450 181.3144 -335623.1348 21746.4310 0.0000 0.0000 46185.9361 -222595.6864 168.0117 -268781.6225 -222090.3126 168.0117 -1359.1246 -2608.3065 921491.4634 -1359.1246 -2608.3065
ENERGY: 249 20484.3303 20353.6192 5719.1623 185.0800 -336433.0062 21788.9033 0.0000 0.0000 45370.8152 -222531.0958 165.0466 -267901.9111 -222082.9710 165.0466 -2308.0285 -2671.2385 921491.4634 -2308.0285 -2671.2385
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 250 23155.2055 20422.5255 5726.1009 188.5682 -336907.4405 21832.9289 0.0000 0.0000 43252.1659 -222329.9456 157.3395 -265582.1116 -222084.2877 157.3395 -3365.2095 -2722.3879 921491.4634 -3365.2095 -2722.3879
ENERGY: 251 24002.1398 20302.5996 5731.6573 191.5295 -336816.8445 21849.8673 0.0000 0.0000 42475.2391 -222263.8120 154.5132 -264739.0511 -222084.8989 154.5132 -3958.0339 -2753.0723 921491.4634 -3958.0339 -2753.0723
ENERGY: 252 21994.9042 20013.1599 5733.2541 193.8023 -336093.2677 21826.9295 0.0000 0.0000 43905.3719 -222425.8457 159.7157 -266331.2176 -222091.3306 159.7157 -3843.4682 -2758.0338 921491.4634 -3843.4682 -2758.0338
ENERGY: 253 19499.8638 19667.1123 5729.5496 195.2411 -334977.1808 21784.0536 0.0000 0.0000 45520.0191 -222581.3413 165.5893 -268101.3604 -222082.7206 165.5893 -3300.1274 -2735.8132 921491.4634 -3300.1274 -2735.8132
ENERGY: 254 19073.0881 19348.2297 5720.5008 195.9622 -333839.8800 21752.6524 0.0000 0.0000 45220.9195 -222528.5273 164.5013 -267749.4468 -222080.4687 164.5013 -2707.1337 -2696.1701 921491.4634 -2707.1337 -2696.1701
ENERGY: 255 20324.2311 19109.4103 5707.6062 196.0620 -333099.9235 21746.1515 0.0000 0.0000 43667.4213 -222349.0411 158.8501 -266016.4624 -222078.3977 158.8501 -2282.5425 -2662.7814 921491.4634 -2282.5425 -2662.7814
ENERGY: 256 20899.4410 18950.9579 5693.4518 195.6570 -332975.5974 21757.6847 0.0000 0.0000 43181.1612 -222297.2438 157.0812 -265478.4050 -222071.2739 157.0812 -2042.2409 -2664.5199 921491.4634 -2042.2409 -2664.5199
ENERGY: 257 20029.5653 18878.1874 5681.1759 194.7976 -333481.0040 21780.2419 0.0000 0.0000 44488.5468 -222428.4891 161.8371 -266917.0359 -222060.1684 161.8371 -2035.5361 -2692.1442 921491.4634 -2035.5361 -2692.1442
ENERGY: 258 19453.5866 18882.0667 5673.2911 193.6684 -334373.1546 21817.5077 0.0000 0.0000 45796.2579 -222556.7762 166.5942 -268353.0341 -222062.0608 166.5942 -2331.2327 -2737.1920 921491.4634 -2331.2327 -2737.1920
ENERGY: 259 20717.7707 18984.1029 5671.3007 192.3773 -335369.5278 21871.0066 0.0000 0.0000 45431.1557 -222501.8139 165.2661 -267932.9696 -222063.7306 165.2661 -2890.3669 -2780.4961 921491.4634 -2890.3669 -2780.4961
TIMING: 260 CPU: 124.096, 0.472199/step Wall: 124.096, 0.472199/step, 0.0314799 hours remaining, 3221.867188 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: 260 22744.9541 19188.2463 5675.1876 191.0393 -336169.7730 21924.7893 0.0000 0.0000 44083.4307 -222362.1257 160.3634 -266445.5565 -222069.6813 160.3634 -3407.4792 -2810.9878 921491.4634 -3407.4792 -2810.9878
ENERGY: 261 23215.5573 19485.4656 5683.6413 189.7700 -336523.9801 21953.3902 0.0000 0.0000 43676.0234 -222320.1324 158.8814 -265996.1558 -222052.8237 158.8814 -3555.3695 -2822.8648 921491.4634 -3555.3695 -2822.8648
ENERGY: 262 21606.2726 19814.6778 5694.0656 188.7122 -336291.7861 21947.6073 0.0000 0.0000 44601.6345 -222438.8161 162.2485 -267040.4506 -222052.4324 162.2485 -3214.7561 -2810.4637 921491.4634 -3214.7561 -2810.4637
ENERGY: 263 19781.1229 20140.5622 5703.8103 187.9445 -335614.9714 21924.4739 0.0000 0.0000 45349.7770 -222527.2805 164.9700 -267877.0575 -222051.1548 164.9700 -2647.8116 -2773.3903 921491.4634 -2647.8116 -2773.3903
ENERGY: 264 19385.2260 20436.4305 5710.6950 187.5052 -334855.9511 21907.7772 0.0000 0.0000 44751.4784 -222476.8388 162.7936 -267228.3172 -222069.1983 162.7936 -2191.1927 -2723.5293 921491.4634 -2191.1927 -2723.5293
ENERGY: 265 19946.8414 20681.9925 5713.6242 187.4392 -334395.6631 21906.0163 0.0000 0.0000 43607.6374 -222352.1121 158.6326 -265959.7495 -222054.3372 158.6326 -2038.0573 -2683.6034 921491.4634 -2038.0573 -2683.6034
ENERGY: 266 20048.7898 20788.8699 5712.1327 187.6137 -334399.4574 21914.4804 0.0000 0.0000 43399.3796 -222348.1912 157.8750 -265747.5708 -222054.3634 157.8750 -2130.7240 -2664.5956 921491.4634 -2130.7240 -2664.5956
ENERGY: 267 19648.0905 20691.2677 5707.0583 187.8501 -334831.4852 21930.8373 0.0000 0.0000 44220.2167 -222446.1646 160.8610 -266666.3813 -222055.6584 160.8610 -2435.4233 -2662.6783 921491.4634 -2435.4233 -2662.6783
ENERGY: 268 19962.9159 20375.7514 5700.1930 187.9286 -335513.7445 21959.1256 0.0000 0.0000 44823.5376 -222504.2924 163.0557 -267327.8300 -222075.9874 163.0557 -2903.2123 -2658.6180 921491.4634 -2903.2123 -2658.6180
ENERGY: 269 21396.7810 19927.1701 5694.0390 187.7639 -336221.0657 21997.2160 0.0000 0.0000 44586.5099 -222431.5857 162.1935 -267018.0957 -222066.1972 162.1935 -3401.4127 -2647.2949 921491.4634 -3401.4127 -2647.2949
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 270 22620.1931 19450.9167 5690.3173 187.1618 -336650.6770 22028.8070 0.0000 0.0000 44308.0075 -222365.2737 161.1804 -266673.2812 -222067.0433 161.1804 -3583.3632 -2617.7582 921491.4634 -3583.3632 -2617.7582
ENERGY: 271 22345.5823 19078.8065 5690.0209 186.1610 -336571.7889 22035.2500 0.0000 0.0000 44829.4470 -222406.5211 163.0772 -267235.9681 -222066.8385 163.0772 -3261.2174 -2569.2622 921491.4634 -3261.2174 -2569.2622
ENERGY: 272 21021.5586 18896.0662 5692.8269 184.9335 -335921.4612 22015.0579 0.0000 0.0000 45607.7073 -222503.3109 165.9083 -268111.0182 -222081.1571 165.9083 -2551.9685 -2501.8804 921491.4634 -2551.9685 -2501.8804
ENERGY: 273 20123.2137 18932.9081 5697.5118 183.8526 -334925.7011 21985.5295 0.0000 0.0000 45502.7158 -222499.9695 165.5264 -268002.6853 -222069.0458 165.5264 -1837.1976 -2434.6760 921491.4634 -1837.1976 -2434.6760
ENERGY: 274 20074.7416 19121.4863 5701.6806 183.0070 -333931.6256 21965.2976 0.0000 0.0000 44478.5174 -222406.8951 161.8006 -266885.4125 -222066.8028 161.8006 -1366.5214 -2384.6634 921491.4634 -1366.5214 -2384.6634
ENERGY: 275 20005.4316 19374.0681 5703.3424 182.5376 -333318.5601 21960.8298 0.0000 0.0000 43741.9682 -222350.3824 159.1213 -266092.3505 -222065.7691 159.1213 -1269.7931 -2374.8869 921491.4634 -1269.7931 -2374.8869
ENERGY: 276 19401.8501 19594.7508 5701.2547 182.4904 -333292.1278 21971.0409 0.0000 0.0000 44028.5270 -222412.2139 160.1637 -266440.7409 -222072.9394 160.1637 -1580.1299 -2417.6040 921491.4634 -1580.1299 -2417.6040
ENERGY: 277 19149.2971 19724.7160 5695.5210 182.9396 -333864.3450 21997.2386 0.0000 0.0000 44632.8109 -222481.8216 162.3619 -267114.6326 -222061.0987 162.3619 -2311.7543 -2498.0544 921491.4634 -2311.7543 -2498.0544
ENERGY: 278 20199.4575 19713.7760 5686.9122 183.6585 -334821.0999 22041.3358 0.0000 0.0000 44532.2539 -222463.7060 161.9961 -266995.9599 -222063.4130 161.9961 -3254.8155 -2593.7696 921491.4634 -3254.8155 -2593.7696
ENERGY: 279 21984.3647 19593.9431 5677.5176 184.5187 -335888.5796 22096.4198 0.0000 0.0000 43975.0880 -222376.7278 159.9693 -266351.8158 -222065.2022 159.9693 -4044.3211 -2682.8389 921491.4634 -4044.3211 -2682.8389
TIMING: 280 CPU: 133.528, 0.4716/step Wall: 133.528, 0.4716/step, 0.02882 hours remaining, 3221.867188 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: 280 22859.3229 19458.4367 5670.0026 185.3899 -336752.6629 22145.1354 0.0000 0.0000 44066.7337 -222367.6418 160.3027 -266434.3755 -222073.4246 160.3027 -4286.3892 -2748.0546 921491.4634 -4286.3892 -2748.0546
ENERGY: 281 22172.5960 19445.1183 5667.0588 186.2206 -337154.6800 22172.1191 0.0000 0.0000 45063.2420 -222448.3252 163.9277 -267511.5672 -222064.8518 163.9277 -3881.2951 -2782.5901 921491.4634 -3881.2951 -2782.5901
ENERGY: 282 20943.7900 19615.5379 5669.9796 186.8360 -336942.5032 22176.7654 0.0000 0.0000 45823.3367 -222526.2576 166.6927 -268349.5944 -222063.3315 166.6927 -2992.3272 -2779.3667 921491.4634 -2992.3272 -2779.3667
ENERGY: 283 20432.1061 19966.6614 5678.8137 187.1634 -336251.9199 22171.0648 0.0000 0.0000 45328.8519 -222487.2586 164.8939 -267816.1105 -222060.8459 164.8939 -2008.7737 -2748.2306 921491.4634 -2008.7737 -2748.2306
ENERGY: 284 20506.3998 20401.8821 5692.0830 187.1346 -335412.6298 22166.2909 0.0000 0.0000 44071.4480 -222387.3914 160.3198 -266458.8393 -222061.5539 160.3198 -1267.2792 -2712.3901 921491.4634 -1267.2792 -2712.3901
ENERGY: 285 20203.3287 20789.9628 5707.3565 186.7145 -334827.1963 22167.0165 0.0000 0.0000 43418.2630 -222354.5544 157.9437 -265772.8174 -222053.5966 157.9437 -1010.8438 -2700.0820 921491.4634 -1010.8438 -2700.0820
ENERGY: 286 19396.6309 20966.5621 5721.5031 185.8229 -334658.1145 22176.6862 0.0000 0.0000 43785.6880 -222425.2211 159.2803 -266210.9091 -222054.0581 159.2803 -1306.7501 -2717.2846 921491.4634 -1306.7501 -2717.2846
ENERGY: 287 19176.1190 20856.7822 5731.9346 184.4714 -334918.1476 22200.2910 0.0000 0.0000 44282.9436 -222485.6058 161.0892 -266768.5494 -222055.7252 161.0892 -2148.9611 -2753.3343 921491.4634 -2148.9611 -2753.3343
ENERGY: 288 20263.2086 20475.2850 5736.9557 182.7335 -335468.3145 22237.9037 0.0000 0.0000 44116.9904 -222455.2376 160.4855 -266572.2280 -222066.9054 160.4855 -3310.5877 -2790.1553 921491.4634 -3310.5877 -2790.1553
ENERGY: 289 21886.4831 19928.6978 5736.1905 180.7560 -336126.9120 22279.0690 0.0000 0.0000 43733.4513 -222382.2642 159.0903 -266115.7155 -222062.2725 159.0903 -4368.9813 -2809.8749 921491.4634 -4368.9813 -2809.8749
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 290 22615.9843 19325.5265 5730.3279 178.6973 -336571.4572 22308.2174 0.0000 0.0000 44027.4234 -222385.2803 160.1597 -266412.7037 -222063.4684 160.1597 -4815.3286 -2796.0390 921491.4634 -4815.3286 -2796.0390
ENERGY: 291 22115.7704 18802.2909 5721.4122 176.7646 -336554.3557 22315.5630 0.0000 0.0000 44963.0863 -222459.4683 163.5634 -267422.5546 -222063.1775 163.5634 -4450.6674 -2738.1108 921491.4634 -4450.6674 -2738.1108
ENERGY: 292 21262.5912 18472.4016 5712.2431 175.1751 -335987.2699 22302.8784 0.0000 0.0000 45560.3451 -222501.6355 165.7360 -268061.9806 -222072.5161 165.7360 -3435.4157 -2639.3512 921491.4634 -3435.4157 -2639.3512
ENERGY: 293 20783.4661 18411.7343 5705.7252 174.1484 -335092.9706 22279.1182 0.0000 0.0000 45283.4159 -222455.3625 164.7286 -267738.7784 -222061.5455 164.7286 -2166.7338 -2517.2544 921491.4634 -2166.7338 -2517.2544
ENERGY: 294 20398.6127 18589.6437 5703.5791 173.8101 -334179.1786 22254.0799 0.0000 0.0000 44662.2337 -222397.2193 162.4689 -267059.4530 -222058.8851 162.4689 -1006.6043 -2405.5592 921491.4634 -1006.6043 -2405.5592
ENERGY: 295 19706.6742 18924.3583 5706.2255 174.2141 -333602.5015 22236.6569 0.0000 0.0000 44449.5911 -222404.7814 161.6954 -266854.3725 -222057.5861 161.6954 -311.5566 -2335.1538 921491.4634 -311.5566 -2335.1538
ENERGY: 296 19122.8991 19301.4533 5712.5929 175.3096 -333576.4724 22236.1189 0.0000 0.0000 44573.6027 -222454.4959 162.1465 -267028.0985 -222067.3938 162.1465 -347.2083 -2322.9740 921491.4634 -347.2083 -2322.9740
ENERGY: 297 19439.7489 19641.8018 5720.7182 176.9777 -334148.9751 22258.2525 0.0000 0.0000 44466.2676 -222445.2085 161.7561 -266911.4761 -222050.8186 161.7561 -1189.5386 -2359.0875 921491.4634 -1189.5386 -2359.0875
ENERGY: 298 20578.5044 19886.6666 5727.8935 178.9488 -335137.5237 22299.1411 0.0000 0.0000 44067.5343 -222398.8350 160.3056 -266466.3693 -222053.6274 160.3056 -2519.0811 -2427.9309 921491.4634 -2519.0811 -2427.9309
ENERGY: 299 21598.9653 20050.9662 5731.9440 180.9390 -336266.8202 22346.0658 0.0000 0.0000 43977.6322 -222380.3077 159.9785 -266357.9399 -222056.3727 159.9785 -3820.1262 -2506.2687 921491.4634 -3820.1262 -2506.2687
LDB: ============= START OF LOAD BALANCING ============== 145.552
LDB: Largest compute 200 load 0.532362 is 1.2% of average load 45.839916
LDB: Average compute 0.064259 is 0.1% of average load 45.839916
LDB: TIME 145.554 LOAD: AVG 45.8399 MAX 47.2383 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.07 MB
LDB: TIME 145.555 LOAD: AVG 45.8399 MAX 47.2383 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3222.07 MB
LDB: TIME 145.57 LOAD: AVG 45.8399 MAX 46.3653 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB
LDB: ============== END OF LOAD BALANCING =============== 145.571
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.573
Info: Initial time: 4 CPUs 0.47205 s/step 5.46355 days/ns 3222.07 MB memory
TIMING: 300 CPU: 142.962, 0.471719/step Wall: 142.962, 0.471719/step, 0.0262066 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 300 21869.9882 20174.1890 5731.6694 182.6816 -337209.9031 22385.4780 0.0000 0.0000 44423.7995 -222442.0974 161.6016 -266865.8969 -222076.5870 161.6016 -4600.9409 -2563.6019 921491.4634 -4600.9409 -2563.6019
ENERGY: 301 21754.7700 20299.7853 5727.3852 184.0330 -337665.1002 22409.6627 0.0000 0.0000 44817.7465 -222471.7175 163.0346 -267289.4640 -222059.2469 163.0346 -4657.8464 -2584.2293 921491.4634 -4657.8464 -2584.2293
ENERGY: 302 21723.0649 20395.7908 5720.2599 184.8676 -337483.0154 22416.9293 0.0000 0.0000 44599.2669 -222442.8361 162.2399 -267042.1030 -222057.3400 162.2399 -3958.8650 -2554.2736 921491.4634 -3958.8650 -2554.2736
ENERGY: 303 21512.5328 20430.0801 5712.5286 185.2198 -336784.9551 22409.2049 0.0000 0.0000 44154.6910 -222380.6980 160.6226 -266535.3890 -222054.2089 160.6226 -2717.2719 -2487.9822 921491.4634 -2717.2719 -2487.9822
ENERGY: 304 20579.5056 20379.6043 5706.6112 185.2163 -335895.7344 22392.3088 0.0000 0.0000 44259.5533 -222392.9350 161.0041 -266652.4883 -222063.7237 161.0041 -1310.8210 -2411.5370 921491.4634 -1310.8210 -2411.5370
ENERGY: 305 19294.2489 20267.1924 5704.5649 185.0761 -335184.3675 22377.9876 0.0000 0.0000 44903.5551 -222451.7426 163.3468 -267355.2977 -222049.0630 163.3468 -285.4665 -2359.8438 921491.4634 -285.4665 -2359.8438
ENERGY: 306 18813.6234 20091.4460 5706.8791 184.8700 -334861.4712 22380.1170 0.0000 0.0000 45195.6068 -222488.9288 164.4092 -267684.5356 -222048.9453 164.4092 -34.4474 -2342.9900 921491.4634 -34.4474 -2342.9900
ENERGY: 307 19699.8291 19880.2869 5712.8835 184.6555 -334994.2778 22404.6079 0.0000 0.0000 44676.1361 -222435.8789 162.5195 -267112.0149 -222050.4564 162.5195 -686.7124 -2362.0195 921491.4634 -686.7124 -2362.0195
ENERGY: 308 21066.5787 19666.1167 5720.7563 184.4262 -335495.7174 22443.3090 0.0000 0.0000 44039.4393 -222375.0911 160.2034 -266414.5304 -222060.2282 160.2034 -1960.6040 -2406.6006 921491.4634 -1960.6040 -2406.6006
ENERGY: 309 21696.0232 19507.1878 5728.2464 184.2113 -336171.4693 22480.8021 0.0000 0.0000 44190.3408 -222384.6578 160.7523 -266574.9986 -222050.0295 160.7523 -3383.0054 -2467.8898 921491.4634 -3383.0054 -2467.8898
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 310 21508.7273 19421.0238 5732.7586 183.9063 -336693.8606 22505.8456 0.0000 0.0000 44871.0066 -222470.5924 163.2284 -267341.5990 -222052.4939 163.2284 -4424.6313 -2515.2222 921491.4634 -4424.6313 -2515.2222
ENERGY: 311 21459.6723 19421.2606 5732.5580 183.4896 -336798.7863 22515.0559 0.0000 0.0000 44986.9606 -222499.7892 163.6502 -267486.7498 -222053.3069 163.6502 -4795.7694 -2523.0992 921491.4634 -4795.7694 -2523.0992
ENERGY: 312 21894.2738 19475.0867 5727.0397 182.9545 -336390.8677 22507.7149 0.0000 0.0000 44171.5547 -222432.2433 160.6840 -266603.7980 -222064.5095 160.6840 -4390.5735 -2479.7746 921491.4634 -4390.5735 -2479.7746
ENERGY: 313 21935.6983 19529.7470 5717.1322 182.3602 -335633.4775 22483.0129 0.0000 0.0000 43439.9888 -222345.5379 158.0227 -265785.5268 -222050.9856 158.0227 -3324.4414 -2406.1159 921491.4634 -3324.4414 -2406.1159
ENERGY: 314 20774.0372 19507.1856 5704.6248 181.6523 -334801.1006 22445.5164 0.0000 0.0000 43813.5136 -222374.5708 159.3815 -266188.0844 -222048.2693 159.3815 -1862.2383 -2326.9766 921491.4634 -1862.2383 -2326.9766
ENERGY: 315 19161.1203 19408.2596 5692.2116 180.8666 -334233.4703 22410.8357 0.0000 0.0000 44907.4427 -222472.7338 163.3609 -267380.1765 -222046.1400 163.3609 -549.3942 -2270.2360 921491.4634 -549.3942 -2270.2360
ENERGY: 316 18669.4293 19303.6208 5682.5270 180.0732 -334172.3645 22398.3988 0.0000 0.0000 45428.4345 -222509.8808 165.2562 -267938.3153 -222062.0712 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059
ENERGY: 317 19739.5966 19309.4453 5677.5265 179.4130 -334705.9337 22416.0668 0.0000 0.0000 44959.2152 -222424.6704 163.5493 -267383.8856 -222046.6271 163.5493 -296.1489 -2282.4174 921491.4634 -296.1489 -2282.4174
ENERGY: 318 21109.3874 19471.3044 5677.4840 178.9392 -335675.6975 22454.1808 0.0000 0.0000 44425.4198 -222358.9820 161.6075 -266784.4018 -222048.7807 161.6075 -1378.4200 -2356.1402 921491.4634 -1378.4200 -2356.1402
ENERGY: 319 21567.4382 19787.0343 5681.4413 178.7485 -336801.6067 22496.5472 0.0000 0.0000 44691.1807 -222399.2164 162.5742 -267090.3971 -222051.9252 162.5742 -2725.8798 -2457.2026 921491.4634 -2725.8798 -2457.2026
TIMING: 320 CPU: 152.21, 0.462417/step Wall: 152.21, 0.462417/step, 0.0231208 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 320 21393.3835 20196.2690 5687.3971 178.9168 -337738.1157 22532.5473 0.0000 0.0000 45250.4875 -222499.1145 164.6088 -267749.6021 -222076.2072 164.6088 -3895.6022 -2553.5002 921491.4634 -3895.6022 -2553.5002
ENERGY: 321 21615.1673 20628.0217 5693.0806 179.5146 -338181.7101 22557.3344 0.0000 0.0000 45018.7804 -222489.8111 163.7660 -267508.5916 -222064.2789 163.7660 -4609.2360 -2621.5363 921491.4634 -4609.2360 -2621.5363
ENERGY: 322 22179.0069 20957.0456 5696.1855 180.4970 -337965.9628 22565.0701 0.0000 0.0000 43989.5239 -222398.6338 160.0218 -266388.1577 -222063.6577 160.0218 -4596.8830 -2640.5013 921491.4634 -4596.8830 -2640.5013
ENERGY: 323 21976.7004 21085.8079 5695.4505 181.8003 -337194.0744 22550.8101 0.0000 0.0000 43361.4904 -222342.0147 157.7372 -265703.5051 -222061.4466 157.7372 -3808.3607 -2616.6944 921491.4634 -3808.3607 -2616.6944
ENERGY: 324 20558.5068 20952.0213 5690.8581 183.3007 -336170.3972 22520.5738 0.0000 0.0000 43857.2501 -222407.8863 159.5406 -266265.1365 -222068.7482 159.5406 -2506.6901 -2573.6931 921491.4634 -2506.6901 -2573.6931
ENERGY: 325 19096.1752 20584.7378 5683.7432 184.8441 -335297.0510 22494.0541 0.0000 0.0000 44763.3954 -222490.1011 162.8369 -267253.4965 -222060.9513 162.8369 -1264.0246 -2529.6546 921491.4634 -1264.0246 -2529.6546
ENERGY: 326 18959.6362 20052.8005 5675.9627 186.2078 -334820.0101 22490.4166 0.0000 0.0000 44971.8222 -222483.1642 163.5951 -267454.9864 -222059.6109 163.5951 -572.2142 -2503.0559 921491.4634 -572.2142 -2503.0559
ENERGY: 327 20020.7821 19506.2795 5669.7116 187.2139 -334851.2527 22513.0142 0.0000 0.0000 44550.7424 -222403.5090 162.0634 -266954.2514 -222059.8761 162.0634 -657.4991 -2506.5014 921491.4634 -657.4991 -2506.5014
ENERGY: 328 20934.1977 19092.0093 5666.7484 187.7399 -335303.4710 22549.7450 0.0000 0.0000 44493.2356 -222379.7952 161.8542 -266873.0308 -222061.7262 161.8542 -1393.2038 -2547.3520 921491.4634 -1393.2038 -2547.3520
ENERGY: 329 21066.6663 18910.0878 5668.0552 187.7546 -335996.4126 22586.9563 0.0000 0.0000 45124.3166 -222452.5759 164.1499 -267576.8925 -222059.3370 164.1499 -2499.2291 -2610.9953 921491.4634 -2499.2291 -2610.9953
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 18933.5043 5673.1988 187.2569 -336566.3117 22617.7576 0.0000 0.0000 45495.0146 -222516.8961 165.4984 -268011.9107 -222062.1154 165.4984 -3602.9591 -2673.3214 921491.4634 -3602.9591 -2673.3214
ENERGY: 331 21864.6856 19091.0591 5680.9136 186.3262 -336735.1752 22637.2712 0.0000 0.0000 44806.2163 -222468.7032 162.9927 -267274.9196 -222063.3975 162.9927 -4373.7650 -2707.8813 921491.4634 -4373.7650 -2707.8813
ENERGY: 332 22513.8607 19292.8540 5689.3391 185.0892 -336383.5021 22636.4041 0.0000 0.0000 43697.6287 -222368.3263 158.9600 -266065.9550 -222061.8463 158.9600 -4514.5072 -2704.7031 921491.4634 -4514.5072 -2704.7031
ENERGY: 333 21854.9975 19482.7896 5696.6505 183.7309 -335681.4582 22608.9727 0.0000 0.0000 43501.2420 -222353.0750 158.2456 -265854.3171 -222052.0755 158.2456 -3943.3089 -2666.2162 921491.4634 -3943.3089 -2666.2162
ENERGY: 334 20023.4849 19603.2613 5701.0454 182.3864 -334880.5300 22564.8639 0.0000 0.0000 44357.3054 -222448.1827 161.3597 -266805.4881 -222049.6962 161.3597 -2855.3040 -2607.1877 921491.4634 -2855.3040 -2607.1877
ENERGY: 335 18726.9584 19647.0448 5701.6423 181.1975 -334325.9454 22528.7342 0.0000 0.0000 45026.6265 -222513.7417 163.7945 -267540.3681 -222047.5434 163.7945 -1753.1270 -2542.6965 921491.4634 -1753.1270 -2542.6965
ENERGY: 336 19127.9135 19639.0994 5698.6021 180.2744 -334271.7853 22519.6995 0.0000 0.0000 44649.6648 -222456.5317 162.4232 -267106.1964 -222055.6203 162.4232 -1093.5005 -2488.8703 921491.4634 -1093.5005 -2488.8703
ENERGY: 337 20420.1633 19649.7063 5693.3319 179.7347 -334824.3555 22536.4220 0.0000 0.0000 43995.5997 -222349.3977 160.0439 -266344.9974 -222040.1026 160.0439 -1064.7183 -2460.5860 921491.4634 -1064.7183 -2460.5860
ENERGY: 338 21007.5743 19722.4643 5687.5590 179.5437 -335808.8617 22564.1941 0.0000 0.0000 44285.9173 -222361.6089 161.1000 -266647.5263 -222041.5959 161.1000 -1500.9497 -2462.8576 921491.4634 -1500.9497 -2462.8576
ENERGY: 339 20742.6007 19892.4865 5683.2969 179.6501 -336924.5157 22593.0215 0.0000 0.0000 45359.3480 -222474.1121 165.0048 -267833.4601 -222043.8631 165.0048 -2199.9375 -2485.1216 921491.4634 -2199.9375 -2485.1216
TIMING: 340 CPU: 161.453, 0.462126/step Wall: 161.453, 0.462126/step, 0.0205389 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 340 20898.6066 20139.5372 5681.9995 179.9655 -337821.3678 22621.7133 0.0000 0.0000 45758.5730 -222540.9725 166.4571 -268299.5455 -222070.3953 166.4571 -2966.9708 -2503.9485 921491.4634 -2966.9708 -2503.9485
ENERGY: 341 22051.8628 20407.8963 5684.3134 180.4786 -338209.1663 22646.3196 0.0000 0.0000 44797.5819 -222440.7138 162.9613 -267238.2957 -222054.5348 162.9613 -3585.3814 -2498.5442 921491.4634 -3585.3814 -2498.5442
ENERGY: 342 22895.9215 20582.1011 5689.2419 181.0293 -337942.4472 22653.2569 0.0000 0.0000 43612.4989 -222328.3976 158.6503 -265940.8965 -222054.3603 158.6503 -3711.7548 -2460.9855 921491.4634 -3711.7548 -2460.9855
ENERGY: 343 21993.5596 20596.8906 5695.1198 181.5548 -337132.3417 22633.1270 0.0000 0.0000 43686.5576 -222345.5323 158.9197 -266032.0898 -222053.2449 158.9197 -3217.8265 -2399.3476 921491.4634 -3217.8265 -2399.3476
ENERGY: 344 19898.5079 20447.2067 5699.9573 182.0106 -336095.2675 22596.5926 0.0000 0.0000 44790.9364 -222480.0560 162.9371 -267270.9924 -222071.3578 162.9371 -2338.1162 -2329.7493 921491.4634 -2338.1162 -2329.7493
ENERGY: 345 18694.7358 20199.0882 5702.3270 182.4513 -335224.1272 22568.7534 0.0000 0.0000 45351.4659 -222525.3055 164.9762 -267876.7714 -222058.0555 164.9762 -1576.2391 -2261.7960 921491.4634 -1576.2391 -2261.7960
ENERGY: 346 19350.9890 19892.9543 5701.0894 182.7368 -334783.0718 22565.1335 0.0000 0.0000 44652.5016 -222437.6673 162.4335 -267090.1689 -222056.8256 162.4335 -1239.3021 -2211.7781 921491.4634 -1239.3021 -2211.7781
ENERGY: 347 20669.8294 19583.9411 5696.3949 182.8447 -334881.4380 22581.1980 0.0000 0.0000 43831.1325 -222336.0975 159.4456 -266167.2300 -222056.9473 159.4456 -1358.8144 -2194.9212 921491.4634 -1358.8144 -2194.9212
ENERGY: 348 21062.2468 19315.9903 5689.3479 182.7918 -335425.6664 22604.2199 0.0000 0.0000 44195.9874 -222375.0823 160.7729 -266571.0697 -222064.0951 160.7729 -1766.2765 -2218.9158 921491.4634 -1766.2765 -2218.9158
ENERGY: 349 20718.9512 19143.3231 5681.9007 182.6959 -336197.3779 22630.4373 0.0000 0.0000 45349.6293 -222490.4404 164.9695 -267840.0696 -222056.3113 164.9695 -2336.6406 -2270.6250 921491.4634 -2336.6406 -2270.6250
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3450 19066.8675 5675.7227 182.5405 -336836.8352 22661.9752 0.0000 0.0000 45710.0733 -222530.3110 166.2807 -268240.3843 -222058.0880 166.2807 -2896.5509 -2326.8868 921491.4634 -2896.5509 -2326.8868
ENERGY: 351 22235.3181 19085.8714 5672.3993 182.3761 -337072.3445 22693.2955 0.0000 0.0000 44770.4133 -222432.6708 162.8625 -267203.0841 -222058.6359 162.8625 -3254.0187 -2369.0508 921491.4634 -3254.0187 -2369.0508
ENERGY: 352 22912.9250 19180.1281 5672.7329 182.2243 -336794.7855 22708.6918 0.0000 0.0000 43795.3990 -222342.6844 159.3156 -266138.0834 -222059.3900 159.3156 -3190.0138 -2394.0290 921491.4634 -3190.0138 -2394.0290
ENERGY: 353 21825.9775 19344.0936 5676.6445 182.1014 -336147.6548 22699.4231 0.0000 0.0000 44043.1855 -222376.2293 160.2170 -266419.4148 -222047.6764 160.2170 -2709.1543 -2407.4664 921491.4634 -2709.1543 -2407.4664
ENERGY: 354 19814.0381 19544.5091 5682.7360 181.9868 -335375.1822 22676.8664 0.0000 0.0000 44983.0756 -222491.9701 163.6361 -267475.0457 -222046.2244 163.6361 -2040.9900 -2415.4742 921491.4634 -2040.9900 -2415.4742
ENERGY: 355 18879.8417 19773.7509 5689.2466 181.9196 -334823.9954 22664.4418 0.0000 0.0000 45120.2676 -222514.5273 164.1351 -267634.7948 -222044.8384 164.1351 -1600.3170 -2424.6827 921491.4634 -1600.3170 -2424.6827
ENERGY: 356 19622.4370 20015.8110 5694.4280 181.9402 -334758.7690 22674.4077 0.0000 0.0000 44153.0882 -222416.6568 160.6168 -266569.7451 -222053.0965 160.6168 -1622.0263 -2446.8266 921491.4634 -1622.0263 -2446.8266
ENERGY: 357 20687.2710 20255.1056 5697.1707 182.0215 -335288.0643 22700.2946 0.0000 0.0000 43438.0176 -222328.1833 158.0156 -265766.2009 -222042.2333 158.0156 -2061.3606 -2486.6663 921491.4634 -2061.3606 -2486.6663
ENERGY: 358 20785.4064 20424.8430 5696.9832 182.1295 -336225.9477 22730.2416 0.0000 0.0000 44019.5821 -222386.7619 160.1311 -266406.3440 -222043.9948 160.1311 -2636.8580 -2541.3593 921491.4634 -2636.8580 -2541.3593
ENERGY: 359 20493.6439 20484.4985 5694.4424 182.1894 -337270.5927 22762.0665 0.0000 0.0000 45152.8978 -222500.8542 164.2538 -267653.7520 -222046.1004 164.2538 -3161.2176 -2593.4282 921491.4634 -3161.2176 -2593.4282
TIMING: 360 CPU: 170.686, 0.461672/step Wall: 170.686, 0.461672/step, 0.0179539 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 360 21112.5811 20418.0334 5690.9151 182.1442 -338077.5506 22797.1674 0.0000 0.0000 45362.4568 -222514.2525 165.0162 -267876.7093 -222065.3878 165.0162 -3505.9503 -2622.8573 921491.4634 -3505.9503 -2622.8573
ENERGY: 361 22462.8275 20259.6926 5688.3191 181.9496 -338397.1524 22827.2218 0.0000 0.0000 44580.8520 -222396.2899 162.1729 -266977.1419 -222052.4542 162.1729 -3542.5443 -2618.5020 921491.4634 -3542.5443 -2618.5020
ENERGY: 362 22808.6002 20031.2790 5688.3203 181.6678 -338079.7612 22835.7523 0.0000 0.0000 44200.9552 -222333.1863 160.7909 -266534.1415 -222051.2758 160.7909 -3087.0698 -2583.1906 921491.4634 -3087.0698 -2583.1906
ENERGY: 363 21303.6021 19794.1188 5692.1162 181.3427 -337235.0089 22818.0649 0.0000 0.0000 45033.6627 -222412.1016 163.8201 -267445.7644 -222049.5301 163.8201 -2242.6821 -2529.7065 921491.4634 -2242.6821 -2529.7065
ENERGY: 364 19323.8976 19612.6014 5699.8913 181.0103 -336175.2000 22790.5190 0.0000 0.0000 46034.3489 -222532.9315 167.4603 -268567.2804 -222068.5920 167.4603 -1420.0428 -2476.3758 921491.4634 -1420.0428 -2476.3758
ENERGY: 365 18830.5840 19548.3420 5710.7558 180.6857 -335316.0969 22775.7827 0.0000 0.0000 45760.0887 -222509.8579 166.4626 -268269.9466 -222057.4405 166.4626 -1100.2608 -2433.4824 921491.4634 -1100.2608 -2433.4824
ENERGY: 366 19854.2638 19578.5648 5722.5902 180.3919 -334923.1927 22780.3499 0.0000 0.0000 44422.2470 -222384.7851 161.5959 -266807.0321 -222057.2779 161.5959 -1392.6926 -2417.6864 921491.4634 -1392.6926 -2417.6864
ENERGY: 367 20741.0595 19662.8834 5732.9484 180.1165 -335098.3155 22794.3491 0.0000 0.0000 43662.6183 -222324.3403 158.8326 -265986.9586 -222058.3716 158.8326 -2104.1273 -2437.9269 921491.4634 -2104.1273 -2437.9269
ENERGY: 368 20561.5936 19748.2119 5739.6691 179.8275 -335728.0870 22808.6649 0.0000 0.0000 44272.8406 -222417.2795 161.0524 -266690.1201 -222068.2914 161.0524 -2928.4885 -2487.3070 921491.4634 -2928.4885 -2487.3070
ENERGY: 369 20346.9677 19812.6205 5741.6369 179.5048 -336580.3303 22825.3355 0.0000 0.0000 45155.6308 -222518.6342 164.2638 -267674.2650 -222061.1003 164.2638 -3666.9889 -2542.4574 921491.4634 -3666.9889 -2542.4574
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3705 19815.7281 5738.6027 179.1429 -337296.0550 22846.3046 0.0000 0.0000 44920.4943 -222493.4118 163.4084 -267413.9061 -222062.2628 163.4084 -4081.4435 -2576.8190 921491.4634 -4081.4435 -2576.8190
ENERGY: 371 22799.2772 19758.4806 5731.5881 178.8004 -337606.4366 22861.3507 0.0000 0.0000 43904.8961 -222372.0436 159.7139 -266276.9396 -222061.9341 159.7139 -3956.1480 -2578.2817 921491.4634 -3956.1480 -2578.2817
ENERGY: 372 22964.3598 19665.2848 5722.4283 178.5955 -337391.7867 22854.0833 0.0000 0.0000 43672.6555 -222334.3795 158.8691 -266007.0350 -222060.3199 158.8691 -3189.3383 -2552.6174 921491.4634 -3189.3383 -2552.6174
ENERGY: 373 21253.1598 19603.3415 5713.4759 178.7080 -336784.3110 22822.4877 0.0000 0.0000 44782.9950 -222430.1432 162.9082 -267213.1382 -222050.3117 162.9082 -2037.0652 -2511.6658 921491.4634 -2037.0652 -2511.6658
ENERGY: 374 19285.9366 19613.0719 5706.5680 179.1985 -336019.1231 22785.5044 0.0000 0.0000 45912.3278 -222536.5159 167.0164 -268448.8437 -222048.2693 167.0164 -983.4309 -2469.0312 921491.4634 -983.4309 -2469.0312
ENERGY: 375 18893.7029 19735.2394 5703.0316 180.0533 -335443.7682 22766.6828 0.0000 0.0000 45660.9718 -222504.0864 166.1021 -268165.0582 -222047.0947 166.1021 -539.4863 -2439.8662 921491.4634 -539.4863 -2439.8662
ENERGY: 376 19884.0273 19962.1763 5703.2010 181.1433 -335321.8624 22772.8696 0.0000 0.0000 44434.3273 -222384.1175 161.6399 -266818.4448 -222050.5529 161.6399 -874.6223 -2439.6904 921491.4634 -874.6223 -2439.6904
ENERGY: 377 20646.4608 20251.1592 5706.5521 182.3248 -335763.5793 22794.3769 0.0000 0.0000 43848.2753 -222334.4302 159.5080 -266182.7055 -222041.4012 159.5080 -1819.5857 -2472.4987 921491.4634 -1819.5857 -2472.4987
ENERGY: 378 20473.8098 20495.6594 5711.4639 183.2952 -336584.2270 22821.5832 0.0000 0.0000 44474.7536 -222423.6620 161.7869 -266898.4157 -222044.3967 161.7869 -2972.9872 -2523.3500 921491.4634 -2972.9872 -2523.3500
ENERGY: 379 20419.4574 20623.8790 5716.2160 183.8420 -337495.6088 22854.5148 0.0000 0.0000 45185.6415 -222512.0582 164.3729 -267697.6996 -222047.0128 164.3729 -3997.4171 -2563.3073 921491.4634 -3997.4171 -2563.3073
TIMING: 380 CPU: 179.918, 0.461571/step Wall: 179.918, 0.461571/step, 0.0153857 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 380 21458.1130 20605.4119 5719.3306 183.8284 -338176.3451 22892.6524 0.0000 0.0000 44833.7903 -222483.2185 163.0930 -267317.0088 -222063.6483 163.0930 -4580.2703 -2564.2104 921491.4634 -4580.2703 -2564.2104
ENERGY: 381 22824.3126 20467.0310 5720.1164 183.2929 -338395.2411 22923.6564 0.0000 0.0000 43906.3006 -222370.5312 159.7191 -266276.8318 -222053.0350 159.7191 -4470.7198 -2514.6124 921491.4634 -4470.7198 -2514.6124
ENERGY: 382 22844.1904 20220.4985 5718.3197 182.2157 -338010.6534 22930.5468 0.0000 0.0000 43766.5300 -222348.3523 159.2106 -266114.8822 -222051.0367 159.2106 -3524.7153 -2418.5491 921491.4634 -3524.7153 -2418.5491
ENERGY: 383 21263.6994 19910.9246 5714.6670 180.7419 -337128.0229 22911.2840 0.0000 0.0000 44707.9445 -222438.7615 162.6352 -267146.7059 -222048.1884 162.6352 -2023.0807 -2294.0135 921491.4634 -2023.0807 -2294.0135
ENERGY: 384 19625.4115 19596.0354 5710.5349 179.0647 -336052.0488 22884.2529 0.0000 0.0000 45539.1833 -222517.5661 165.6590 -268056.7494 -222062.0928 165.6590 -569.2384 -2166.9360 921491.4634 -569.2384 -2166.9360
ENERGY: 385 19327.8183 19356.8912 5707.7751 177.4354 -335210.6402 22871.6139 0.0000 0.0000 45299.7171 -222469.3892 164.7879 -267769.1063 -222051.0996 164.7879 215.3511 -2064.3638 921491.4634 215.3511 -2064.3638
ENERGY: 386 19981.2275 19220.9464 5707.6637 175.9384 -334865.1818 22880.7953 0.0000 0.0000 44519.8586 -222378.7518 161.9510 -266898.6104 -222051.0440 161.9510 122.6667 -2011.2430 921491.4634 122.6667 -2011.2430
ENERGY: 387 20367.2860 19202.4843 5710.9354 174.6759 -335109.8724 22905.2739 0.0000 0.0000 44377.1817 -222372.0352 161.4320 -266749.2168 -222053.0052 161.4320 -738.9586 -2019.1691 921491.4634 -738.9586 -2019.1691
ENERGY: 388 20282.3986 19280.0166 5717.2934 173.7038 -335824.1514 22938.2896 0.0000 0.0000 44972.7762 -222459.6732 163.5986 -267432.4495 -222067.4818 163.5986 -2063.8553 -2076.2822 921491.4634 -2063.8553 -2076.2822
ENERGY: 389 20685.9712 19431.2563 5725.6291 173.0778 -336772.2799 22978.5915 0.0000 0.0000 45279.3794 -222498.3746 164.7139 -267777.7541 -222059.2966 164.7139 -3501.7338 -2158.1993 921491.4634 -3501.7338 -2158.1993
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 390 21929.5051 19598.7447 5733.9032 172.7580 -337596.2508 23021.3358 0.0000 0.0000 44698.9838 -222441.0203 162.6026 -267140.0041 -222061.4796 162.6026 -4540.4923 -2229.7775 921491.4634 -4540.4923 -2229.7775
ENERGY: 391 22937.3143 19764.3495 5740.3107 172.7562 -338017.7273 23051.7295 0.0000 0.0000 43987.0072 -222364.2599 160.0126 -266351.2670 -222061.6922 160.0126 -4746.5207 -2270.9349 921491.4634 -4746.5207 -2270.9349
ENERGY: 392 22488.0359 19924.0528 5743.6080 173.0775 -337898.4679 23055.0069 0.0000 0.0000 44125.3368 -222389.3501 160.5158 -266514.6869 -222067.3165 160.5158 -3965.0288 -2276.9601 921491.4634 -3965.0288 -2276.9601
ENERGY: 393 20924.3596 20087.8868 5743.5041 173.6901 -337346.1121 23032.5722 0.0000 0.0000 44913.3818 -222470.7175 163.3825 -267384.0993 -222058.1706 163.3825 -2525.7428 -2257.0109 921491.4634 -2525.7428 -2257.0109
ENERGY: 394 19713.0846 20210.4903 5740.1180 174.4904 -336587.4360 23002.1139 0.0000 0.0000 45247.1171 -222500.0216 164.5966 -267747.1387 -222054.8625 164.5966 -988.4119 -2227.7232 921491.4634 -988.4119 -2227.7232
ENERGY: 395 19644.4020 20265.5068 5734.3763 175.3161 -335972.1475 22982.1016 0.0000 0.0000 44739.8936 -222430.5511 162.7514 -267170.4447 -222052.2370 162.7514 57.9321 -2215.1747 921491.4634 57.9321 -2215.1747
ENERGY: 396 20000.9211 20248.4506 5727.6303 175.9620 -335765.9667 22978.8835 0.0000 0.0000 44270.3050 -222363.8142 161.0432 -266634.1192 -222050.8949 161.0432 285.8964 -2246.0849 921491.4634 285.8964 -2246.0849
ENERGY: 397 19906.7784 20200.7710 5721.4919 176.2273 -336102.8173 22990.0371 0.0000 0.0000 44712.8675 -222394.6442 162.6531 -267107.5117 -222042.6600 162.6531 -376.0862 -2327.2103 921491.4634 -376.0862 -2327.2103
ENERGY: 398 19692.8115 20133.3591 5716.9814 176.0456 -336812.3377 23014.0582 0.0000 0.0000 45592.7324 -222486.3496 165.8538 -268079.0820 -222045.7222 165.8538 -1710.2236 -2443.6966 921491.4634 -1710.2236 -2443.6966
ENERGY: 399 20395.5106 20061.2890 5714.6367 175.4775 -337634.0283 23050.4584 0.0000 0.0000 45731.2030 -222505.4532 166.3575 -268236.6561 -222049.1603 166.3575 -3349.4391 -2564.3620 921491.4634 -3349.4391 -2564.3620
LDB: ============= START OF LOAD BALANCING ============== 191.762
LDB: Largest compute 230 load 0.526309 is 1.1% of average load 45.772308
LDB: Average compute 0.064131 is 0.1% of average load 45.772308
LDB: TIME 191.764 LOAD: AVG 45.7723 MAX 46.1889 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.07 MB
LDB: TIME 191.764 LOAD: AVG 45.7723 MAX 46.1889 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB
LDB: TIME 191.764 LOAD: AVG 45.7723 MAX 46.1889 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3222.07 MB
LDB: ============== END OF LOAD BALANCING =============== 191.765
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.766
Info: Benchmark time: 4 CPUs 0.46185 s/step 5.34549 days/ns 3222.07 MB memory
TIMING: 400 CPU: 189.151, 0.461666/step Wall: 189.151, 0.461666/step, 0.0128241 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 400 21983.9556 19981.4881 5714.2278 174.7230 -338264.6728 23090.3525 0.0000 0.0000 44890.2685 -222429.6573 163.2985 -267319.9258 -222060.6834 163.2985 -4748.6078 -2656.9999 921491.4634 -4748.6078 -2656.9999
ENERGY: 401 23053.7072 19909.1478 5715.0562 174.0724 -338477.1025 23114.9565 0.0000 0.0000 44157.6679 -222352.4946 160.6335 -266510.1625 -222050.1993 160.6335 -5384.8817 -2700.1795 921491.4634 -5384.8817 -2700.1795
ENERGY: 402 22444.0481 19835.9109 5715.8942 173.8391 -338107.6290 23109.6376 0.0000 0.0000 44436.8098 -222391.4893 161.6489 -266828.2991 -222049.2229 161.6489 -4939.3797 -2681.7025 921491.4634 -4939.3797 -2681.7025
ENERGY: 403 20784.9696 19778.4829 5715.7218 174.2695 -337239.9788 23077.8401 0.0000 0.0000 45225.5962 -222483.0987 164.5183 -267708.6949 -222046.6857 164.5183 -3613.5980 -2605.7429 921491.4634 -3613.5980 -2605.7429
ENERGY: 404 19687.5955 19735.4030 5713.8113 175.5084 -336169.1142 23038.2899 0.0000 0.0000 45313.8392 -222504.6669 164.8393 -267818.5061 -222060.2371 164.8393 -1967.0748 -2494.0439 921491.4634 -1967.0748 -2494.0439
ENERGY: 405 19798.8803 19696.7726 5710.0280 177.6162 -335317.9348 23008.3947 0.0000 0.0000 44511.4434 -222414.7997 161.9204 -266926.2431 -222047.5589 161.9204 -627.4749 -2380.7863 921491.4634 -627.4749 -2380.7863
ENERGY: 406 20210.3504 19614.0444 5704.4964 180.4779 -334953.8236 22994.4762 0.0000 0.0000 43902.7663 -222347.2120 159.7062 -266249.9783 -222046.2403 159.7062 66.0353 -2300.4796 921491.4634 66.0353 -2300.4796
ENERGY: 407 20044.4887 19493.9064 5698.1031 183.8794 -335181.5230 22996.8161 0.0000 0.0000 44376.0634 -222388.2659 161.4279 -266764.3293 -222047.0770 161.4279 -41.3218 -2272.9969 921491.4634 -41.3218 -2272.9969
ENERGY: 408 19735.8469 19387.6643 5692.2151 187.5226 -335902.8214 23017.8174 0.0000 0.0000 45394.4119 -222487.3432 165.1324 -267881.7551 -222063.5311 165.1324 -920.8280 -2294.1555 921491.4634 -920.8280 -2294.1555
ENERGY: 409 20350.1186 19376.4606 5688.4775 191.1593 -336896.6841 23057.9923 0.0000 0.0000 45733.6055 -222498.8704 166.3663 -268232.4759 -222051.6705 166.3663 -2367.4918 -2346.9324 921491.4634 -2367.4918 -2346.9324
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 410 21850.5210 19470.1801 5687.6649 194.4179 -337813.1839 23106.2030 0.0000 0.0000 45077.0711 -222427.1260 163.9780 -267504.1971 -222054.6427 163.9780 -3838.6210 -2402.0239 921491.4634 -3838.6210 -2402.0239
ENERGY: 411 22931.8000 19651.0975 5689.8740 197.0388 -338354.2238 23140.9047 0.0000 0.0000 44380.5342 -222362.9746 161.4442 -266743.5088 -222056.2115 161.4442 -4745.1590 -2436.8800 921491.4634 -4745.1590 -2436.8800
ENERGY: 412 22535.8951 19878.8219 5694.3233 198.8205 -338356.4968 23146.2937 0.0000 0.0000 44499.5079 -222402.8343 161.8770 -266902.3422 -222068.4599 161.8770 -4717.2139 -2436.3027 921491.4634 -4717.2139 -2436.3027
ENERGY: 413 21130.1418 20138.5247 5699.9333 199.7191 -337872.5313 23125.1118 0.0000 0.0000 45113.2136 -222465.8870 164.1095 -267579.1006 -222055.3454 164.1095 -3850.6269 -2398.9548 921491.4634 -3850.6269 -2398.9548
ENERGY: 414 19987.3857 20381.5504 5705.1134 199.5118 -337122.7792 23094.4559 0.0000 0.0000 45271.6521 -222483.1098 164.6858 -267754.7618 -222052.1624 164.6858 -2501.3242 -2333.9463 921491.4634 -2501.3242 -2333.9463
ENERGY: 415 19745.2667 20572.1257 5708.7451 198.1487 -336456.1967 23071.1993 0.0000 0.0000 44733.2267 -222427.4845 162.7272 -267160.7112 -222049.0347 162.7272 -1174.6451 -2266.5614 921491.4634 -1174.6451 -2266.5614
ENERGY: 416 19942.3169 20661.9894 5710.0857 195.6953 -336157.5858 23063.1717 0.0000 0.0000 44200.2845 -222384.0423 160.7885 -266584.3268 -222052.9646 160.7885 -282.7612 -2224.6896 921491.4634 -282.7612 -2224.6896
ENERGY: 417 20031.3749 20631.3207 5709.0493 192.4696 -336373.1073 23072.1100 0.0000 0.0000 44338.4615 -222398.3211 161.2911 -266736.7827 -222044.6995 161.2911 -112.4551 -2227.1698 921491.4634 -112.4551 -2227.1698
ENERGY: 418 20154.6647 20457.0908 5705.5847 188.6536 -336970.7866 23098.6728 0.0000 0.0000 44915.1420 -222450.9780 163.3889 -267366.1200 -222046.7095 163.3889 -671.8544 -2269.9920 921491.4634 -671.8544 -2269.9920
ENERGY: 419 20790.7630 20185.5523 5700.4810 184.6054 -337717.8756 23139.8024 0.0000 0.0000 45250.3099 -222466.3615 164.6082 -267716.6714 -222049.5952 164.6082 -1783.9420 -2336.6464 921491.4634 -1783.9420 -2336.6464
TIMING: 420 CPU: 198.358, 0.460337/step Wall: 198.358, 0.460337/step, 0.0102297 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 420 21812.8758 19887.3911 5695.0414 180.6770 -338321.5513 23183.0575 0.0000 0.0000 45121.9776 -222440.5309 164.1414 -267562.5085 -222061.1152 164.1414 -3051.6030 -2402.9274 921491.4634 -3051.6030 -2402.9274
ENERGY: 421 22491.6104 19639.6137 5690.9237 177.2518 -338550.3538 23210.1385 0.0000 0.0000 44931.8960 -222408.9197 163.4499 -267340.8157 -222052.6023 163.4499 -4041.3727 -2452.8636 921491.4634 -4041.3727 -2452.8636
ENERGY: 422 22275.7614 19449.5351 5688.9976 174.4058 -338225.0319 23208.5475 0.0000 0.0000 45004.7082 -222423.0762 163.7148 -267427.7844 -222052.8454 163.7148 -4363.1154 -2465.6374 921491.4634 -4363.1154 -2465.6374
ENERGY: 423 21418.8986 19324.4275 5689.6736 172.2145 -337416.8961 23180.6039 0.0000 0.0000 45183.9712 -222447.1068 164.3669 -267631.0780 -222051.5237 164.3669 -3955.8309 -2434.9307 921491.4634 -3955.8309 -2434.9307
ENERGY: 424 20531.3311 19270.7817 5692.6542 170.6563 -336406.2765 23140.4645 0.0000 0.0000 45151.0457 -222449.3431 164.2471 -267600.3887 -222060.4127 164.2471 -3030.1609 -2370.2033 921491.4634 -3030.1609 -2370.2033
ENERGY: 425 19942.3362 19314.5609 5697.3263 169.6876 -335607.5207 23103.7918 0.0000 0.0000 44956.0482 -222423.7697 163.5377 -267379.8179 -222050.7963 163.5377 -1980.9653 -2297.0090 921491.4634 -1980.9653 -2297.0090
ENERGY: 426 19603.3347 19432.3070 5702.4946 169.0990 -335270.6877 23080.2890 0.0000 0.0000 44862.7387 -222420.4246 163.1983 -267283.1633 -222049.1089 163.1983 -1125.8050 -2237.7215 921491.4634 -1125.8050 -2237.7215
ENERGY: 427 19598.5316 19595.2899 5707.1504 168.7509 -335498.4318 23074.5004 0.0000 0.0000 44915.2777 -222438.9310 163.3894 -267354.2087 -222048.7338 163.3894 -741.9008 -2207.6355 921491.4634 -741.9008 -2207.6355
ENERGY: 428 20140.4227 19760.4171 5710.4628 168.5259 -336199.9852 23087.7674 0.0000 0.0000 44884.2595 -222448.1299 163.2766 -267332.3893 -222058.0551 163.2766 -935.5732 -2206.9585 921491.4634 -935.5732 -2206.9585
ENERGY: 429 21147.3675 19912.0619 5712.1357 168.3557 -337181.5904 23116.4517 0.0000 0.0000 44706.5242 -222418.6936 162.6300 -267125.2179 -222045.4883 162.6300 -1630.8085 -2233.4562 921491.4634 -1630.8085 -2233.4562
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 430 22013.9870 20024.3738 5712.1700 168.1897 -338096.9200 23149.4489 0.0000 0.0000 44626.3097 -222402.4408 162.3382 -267028.7505 -222047.3917 162.3382 -2472.2457 -2268.0465 921491.4634 -2472.2457 -2268.0465
ENERGY: 431 22204.1019 20111.4154 5711.2600 168.0704 -338644.7638 23172.3800 0.0000 0.0000 44858.4626 -222419.0734 163.1828 -267277.5361 -222048.7171 163.1828 -3116.2807 -2293.5592 921491.4634 -3116.2807 -2293.5592
ENERGY: 432 21768.3703 20188.6725 5710.3546 168.1086 -338651.2091 23176.0841 0.0000 0.0000 45177.9905 -222461.6285 164.3451 -267639.6190 -222065.9058 164.3451 -3350.2742 -2296.1496 921491.4634 -3350.2742 -2296.1496
ENERGY: 433 21200.9072 20275.9663 5710.3763 168.4633 -338164.0626 23162.2906 0.0000 0.0000 45192.9279 -222453.1311 164.3995 -267646.0589 -222052.5982 164.3995 -3187.3733 -2272.1275 921491.4634 -3187.3733 -2272.1275
ENERGY: 434 20730.3413 20338.1497 5711.6061 169.3247 -337394.2692 23140.7731 0.0000 0.0000 44883.0993 -222420.9751 163.2724 -267304.0744 -222051.1462 163.2724 -2694.3107 -2227.7884 921491.4634 -2694.3107 -2227.7884
ENERGY: 435 20235.2200 20362.4012 5714.0003 170.8455 -336680.6542 23123.4093 0.0000 0.0000 44675.9836 -222398.7944 162.5189 -267074.7780 -222049.5888 162.5189 -2061.3580 -2179.8950 921491.4634 -2061.3580 -2179.8950
ENERGY: 436 19670.9241 20349.9978 5717.2345 173.0864 -336303.8799 23119.9074 0.0000 0.0000 44847.0981 -222425.6317 163.1414 -267272.7298 -222059.6959 163.1414 -1520.6597 -2145.1617 921491.4634 -1520.6597 -2145.1617
ENERGY: 437 19434.5515 20329.5089 5720.9893 175.9827 -336411.9772 23136.3864 0.0000 0.0000 45159.2684 -222455.2900 164.2770 -267614.5584 -222050.7502 164.2770 -1319.1168 -2134.4848 921491.4634 -1319.1168 -2134.4848
ENERGY: 438 19935.1532 20278.6093 5724.6883 179.3848 -336899.4564 23173.5516 0.0000 0.0000 45148.1319 -222459.9373 164.2365 -267608.0692 -222051.5668 164.2365 -1493.0940 -2145.0880 921491.4634 -1493.0940 -2145.0880
ENERGY: 439 21052.7406 20184.4294 5727.7929 183.0561 -337561.7707 23224.7479 0.0000 0.0000 44760.8206 -222428.1832 162.8276 -267189.0038 -222052.7965 162.8276 -1936.1988 -2169.8746 921491.4634 -1936.1988 -2169.8746
TIMING: 440 CPU: 207.558, 0.459992/step Wall: 207.558, 0.459992/step, 0.00766654 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 440 22071.5682 20036.2371 5729.7526 186.7201 -338123.1797 23276.2482 0.0000 0.0000 44417.5454 -222405.1080 161.5788 -266822.6534 -222059.4774 161.5788 -2408.4613 -2197.9672 921491.4634 -2408.4613 -2197.9672
ENERGY: 441 22355.5485 19860.0409 5730.3487 190.1145 -338361.1707 23313.2041 0.0000 0.0000 44502.6959 -222409.2180 161.8886 -266911.9139 -222050.0861 161.8886 -2716.1029 -2221.5314 921491.4634 -2716.1029 -2221.5314
ENERGY: 442 21853.6117 19664.5350 5729.4854 192.9411 -338090.1525 23327.1564 0.0000 0.0000 44880.6314 -222441.7915 163.2634 -267322.4229 -222049.7756 163.2634 -2710.5578 -2229.0697 921491.4634 -2710.5578 -2229.0697
ENERGY: 443 21064.3316 19487.0723 5727.6164 194.9329 -337369.3142 23320.0154 0.0000 0.0000 45118.1101 -222457.2355 164.1273 -267575.3456 -222048.5997 164.1273 -2448.1650 -2220.3532 921491.4634 -2448.1650 -2220.3532
ENERGY: 444 20449.3363 19357.2690 5725.4095 195.8734 -336464.1917 23301.5272 0.0000 0.0000 44987.7171 -222447.0591 163.6530 -267434.7763 -222057.9801 163.6530 -2090.2100 -2206.4400 921491.4634 -2090.2100 -2206.4400
ENERGY: 445 20125.5607 19307.2517 5723.6512 195.6942 -335759.3909 23283.8135 0.0000 0.0000 44708.7150 -222414.7045 162.6380 -267123.4195 -222046.5431 162.6380 -1846.9626 -2201.6926 921491.4634 -1846.9626 -2201.6926
ENERGY: 446 19947.6804 19324.9005 5722.5429 194.3235 -335494.5703 23276.0447 0.0000 0.0000 44620.2940 -222408.7842 162.3164 -267029.0782 -222046.1623 162.3164 -1800.7518 -2216.7294 921491.4634 -1800.7518 -2216.7294
ENERGY: 447 19914.2848 19416.0209 5722.2106 191.8641 -335769.4394 23282.7454 0.0000 0.0000 44816.5082 -222425.8053 163.0301 -267242.3135 -222046.8346 163.0301 -1993.3112 -2253.0604 921491.4634 -1993.3112 -2253.0604
ENERGY: 448 20187.5921 19583.6799 5722.5764 188.5554 -336503.1793 23303.8900 0.0000 0.0000 45065.6667 -222451.2188 163.9365 -267516.8855 -222059.3483 163.9365 -2372.1878 -2303.7899 921491.4634 -2372.1878 -2303.7899
ENERGY: 449 20877.4059 19832.6985 5723.5712 184.8596 -337500.9063 23334.5918 0.0000 0.0000 45101.1671 -222446.6122 164.0657 -267547.7793 -222047.7102 164.0657 -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 20108.1298 5724.4776 181.0897 -338419.3240 23364.6237 0.0000 0.0000 44854.3090 -222432.2089 163.1676 -267286.5179 -222048.7863 163.1676 -3116.6757 -2394.3897 921491.4634 -3116.6757 -2394.3897
ENERGY: 451 22355.5900 20357.7253 5724.7144 177.6517 -338952.0898 23381.8001 0.0000 0.0000 44542.6980 -222411.9103 162.0341 -266954.6083 -222048.8249 162.0341 -3074.2535 -2405.7799 921491.4634 -3074.2535 -2405.7799
ENERGY: 452 22246.2013 20536.0132 5723.8953 174.8859 -338927.1525 23378.0937 0.0000 0.0000 44452.9190 -222415.1441 161.7075 -266868.0631 -222059.6372 161.7075 -2659.9607 -2384.7569 921491.4634 -2659.9607 -2384.7569
ENERGY: 453 21399.8724 20641.1308 5722.2878 173.1350 -338392.7922 23354.5901 0.0000 0.0000 44683.7028 -222418.0732 162.5470 -267101.7760 -222043.5374 162.5470 -2048.3340 -2342.4669 921491.4634 -2048.3340 -2342.4669
ENERGY: 454 20248.3379 20654.1370 5720.2217 172.3637 -337567.1403 23320.6895 0.0000 0.0000 45008.1462 -222443.2444 163.7273 -267451.3905 -222041.8393 163.7273 -1453.4580 -2293.1451 921491.4634 -1453.4580 -2293.1451
ENERGY: 455 19486.7905 20584.7117 5718.4844 172.5169 -336790.6443 23290.4016 0.0000 0.0000 45086.5786 -222451.1605 164.0126 -267537.7392 -222040.8572 164.0126 -1151.8825 -2255.8573 921491.4634 -1151.8825 -2255.8573
ENERGY: 456 19493.3721 20440.6798 5717.7556 173.4248 -336350.1068 23274.9624 0.0000 0.0000 44811.4724 -222438.4398 163.0118 -267249.9122 -222055.3488 163.0118 -1305.5006 -2245.5825 921491.4634 -1305.5006 -2245.5825
ENERGY: 457 20047.4930 20251.9433 5718.5580 174.9241 -336395.8160 23277.8267 0.0000 0.0000 44521.8704 -222403.2004 161.9583 -266925.0708 -222049.4135 161.9583 -1906.4167 -2263.5015 921491.4634 -1906.4167 -2263.5015
ENERGY: 458 20585.8436 20019.2722 5720.7061 176.6081 -336835.0955 23294.7165 0.0000 0.0000 44632.7888 -222405.1601 162.3618 -267037.9489 -222051.2824 162.3618 -2684.6990 -2301.0430 921491.4634 -2684.6990 -2301.0430
ENERGY: 459 20903.4946 19784.9690 5724.0021 178.1985 -337468.1640 23318.6975 0.0000 0.0000 45113.9368 -222444.8654 164.1121 -267558.8023 -222053.1413 164.1121 -3350.5835 -2341.5799 921491.4634 -3350.5835 -2341.5799
TIMING: 460 CPU: 216.762, 0.4602/step Wall: 216.762, 0.4602/step, 0.00511333 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6138 19597.9065 5728.0971 179.4910 -338014.3763 23341.7993 0.0000 0.0000 45423.8568 -222480.6118 165.2395 -267904.4686 -222064.6837 165.2395 -3669.8205 -2365.2415 921491.4634 -3669.8205 -2365.2415
ENERGY: 461 21862.8762 19507.1077 5732.5753 180.4333 -338251.6212 23355.3927 0.0000 0.0000 45154.6140 -222458.6221 164.2601 -267613.2361 -222058.0508 164.2601 -3556.1670 -2361.1802 921491.4634 -3556.1670 -2361.1802
ENERGY: 462 22264.2256 19487.8110 5736.4822 180.9531 -337988.7166 23351.1077 0.0000 0.0000 44559.9293 -222408.2076 162.0968 -266968.1369 -222056.7216 162.0968 -2954.8204 -2323.4254 921491.4634 -2954.8204 -2323.4254
ENERGY: 463 21821.1792 19513.9017 5738.9361 181.1160 -337284.1024 23326.9469 0.0000 0.0000 44313.4573 -222388.5654 161.2002 -266702.0226 -222054.6244 161.2002 -2012.4428 -2264.0781 921491.4634 -2012.4428 -2264.0781
ENERGY: 464 20535.2459 19559.9273 5739.2518 181.0096 -336389.3834 23291.1933 0.0000 0.0000 44654.0270 -222428.7285 162.4391 -267082.7554 -222058.5729 162.4391 -1050.9229 -2205.5271 921491.4634 -1050.9229 -2205.5271
ENERGY: 465 19322.7825 19631.8855 5737.2898 180.7155 -335701.1527 23259.7383 0.0000 0.0000 45094.5691 -222474.1719 164.0416 -267568.7410 -222052.9388 164.0416 -512.3348 -2174.4011 921491.4634 -512.3348 -2174.4011
ENERGY: 466 19088.4509 19708.3583 5733.2107 180.2808 -335443.7718 23245.0596 0.0000 0.0000 45020.7910 -222467.6206 163.7733 -267488.4116 -222052.9785 163.7733 -630.3316 -2182.6713 921491.4634 -630.3316 -2182.6713
ENERGY: 467 19841.8070 19783.1744 5727.6703 179.7757 -335721.0942 23249.4522 0.0000 0.0000 44523.6665 -222415.5482 161.9649 -266939.2147 -222054.3495 161.9649 -1393.6031 -2232.5926 921491.4634 -1393.6031 -2232.5926
ENERGY: 468 20761.8482 19845.4943 5721.5089 179.2778 -336451.5660 23265.8117 0.0000 0.0000 44291.6585 -222385.9666 161.1209 -266677.6251 -222056.3594 161.1209 -2508.6718 -2314.1344 921491.4634 -2508.6718 -2314.1344
ENERGY: 469 21236.3014 19910.2021 5715.6824 178.8504 -337458.3195 23284.3953 0.0000 0.0000 44720.3203 -222412.5676 162.6802 -267132.8879 -222046.0753 162.6802 -3596.7410 -2405.7977 921491.4634 -3596.7410 -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 21411.1729 19972.8932 5710.9491 178.5947 -338383.2500 23297.0664 0.0000 0.0000 45346.4576 -222466.1160 164.9579 -267812.5736 -222047.6092 164.9579 -4259.7000 -2477.6835 921491.4634 -4259.7000 -2477.6835
ENERGY: 471 21732.8676 20054.6832 5707.9626 178.5890 -338913.2444 23297.5077 0.0000 0.0000 45471.3368 -222470.2974 165.4122 -267941.6342 -222047.5362 165.4122 -4290.5688 -2504.3180 921491.4634 -4290.5688 -2504.3180
ENERGY: 472 22081.2361 20161.5547 5707.0091 178.9047 -338870.6757 23279.4484 0.0000 0.0000 45028.5297 -222433.9931 163.8014 -267462.5228 -222059.5060 163.8014 -3659.7365 -2479.9188 921491.4634 -3659.7365 -2479.9188
ENERGY: 473 21866.1363 20289.3421 5707.9842 179.6165 -338307.7182 23240.7356 0.0000 0.0000 44634.5174 -222389.3860 162.3681 -267023.9035 -222043.8541 162.3681 -2556.3620 -2408.1661 921491.4634 -2556.3620 -2408.1661
ENERGY: 474 20842.9703 20372.0981 5710.2160 180.7466 -337438.4544 23189.2341 0.0000 0.0000 44733.2309 -222409.9583 162.7272 -267143.1892 -222041.2621 162.7272 -1295.5529 -2316.2732 921491.4634 -1295.5529 -2316.2732
ENERGY: 475 19674.2078 20371.7669 5712.9876 182.2512 -336604.2305 23142.3811 0.0000 0.0000 45070.2141 -222450.4218 163.9531 -267520.6359 -222039.4531 163.9531 -344.6453 -2232.2129 921491.4634 -344.6453 -2232.2129
ENERGY: 476 19235.7860 20282.0271 5715.7683 184.0125 -336100.0899 23115.8461 0.0000 0.0000 45106.0635 -222460.5864 164.0835 -267566.6499 -222053.6140 164.0835 -92.4052 -2183.0655 921491.4634 -92.4052 -2183.0655
ENERGY: 477 19704.7250 20145.9811 5718.4976 185.9230 -336101.8787 23114.2934 0.0000 0.0000 44812.3209 -222420.1377 163.0149 -267232.4586 -222044.8414 163.0149 -667.4948 -2171.8231 921491.4634 -667.4948 -2171.8231
ENERGY: 478 20493.4777 19974.7637 5721.0254 187.7262 -336537.4035 23131.2455 0.0000 0.0000 44627.0333 -222402.1317 162.3409 -267029.1650 -222047.4109 162.3409 -1807.1607 -2198.7959 921491.4634 -1807.1607 -2198.7959
ENERGY: 479 21125.3058 19793.3956 5723.3295 189.2099 -337215.5839 23156.6767 0.0000 0.0000 44802.1579 -222425.5085 162.9779 -267227.6665 -222050.5463 162.9779 -3089.8518 -2246.7920 921491.4634 -3089.8518 -2246.7920
TIMING: 480 CPU: 225.96, 0.459943/step Wall: 225.96, 0.459943/step, 0.00255524 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0326 19623.1966 5725.3111 190.1900 -337854.6789 23181.5114 0.0000 0.0000 45051.6817 -222458.7555 163.8856 -267510.4372 -222064.6215 163.8856 -4077.7330 -2291.4896 921491.4634 -4077.7330 -2291.4896
ENERGY: 481 22092.4854 19510.0436 5727.0952 190.6351 -338199.2485 23196.7955 0.0000 0.0000 45041.3370 -222440.8568 163.8480 -267482.1937 -222052.5271 163.8480 -4466.2398 -2305.6736 921491.4634 -4466.2398 -2305.6736
ENERGY: 482 22186.3469 19466.6797 5728.4963 190.3598 -338044.5423 23192.7470 0.0000 0.0000 44865.8521 -222414.0605 163.2096 -267279.9126 -222051.4118 163.2096 -4059.3102 -2278.0619 921491.4634 -4059.3102 -2278.0619
ENERGY: 483 21553.1414 19511.5748 5729.5660 189.3226 -337426.2189 23165.8736 0.0000 0.0000 44861.8970 -222414.8435 163.1953 -267276.7405 -222048.7677 163.1953 -2964.1726 -2216.4120 921491.4634 -2964.1726 -2216.4120
ENERGY: 484 20460.8924 19631.1942 5730.2464 187.5455 -336590.8884 23126.1347 0.0000 0.0000 45003.6033 -222451.2719 163.7107 -267454.8752 -222059.8744 163.7107 -1565.2427 -2143.1852 921491.4634 -1565.2427 -2143.1852
ENERGY: 485 19688.7719 19800.2994 5730.5256 185.2458 -335902.5865 23092.8465 0.0000 0.0000 44955.5725 -222449.3248 163.5360 -267404.8973 -222045.9608 163.5360 -422.1572 -2086.8738 921491.4634 -422.1572 -2086.8738
ENERGY: 486 19602.5426 19954.8178 5729.7197 182.4662 -335612.3565 23080.3802 0.0000 0.0000 44645.9116 -222416.5184 162.4096 -267062.4300 -222044.6762 162.4096 87.3178 -2070.0985 921491.4634 87.3178 -2070.0985
ENERGY: 487 19881.0925 20072.0214 5727.4347 179.4360 -335846.4478 23091.0538 0.0000 0.0000 44503.3493 -222392.0601 161.8910 -266895.4094 -222045.2409 161.8910 -192.2349 -2106.8843 921491.4634 -192.2349 -2106.8843
ENERGY: 488 20125.2098 20156.1361 5723.5440 176.4338 -336552.5446 23118.8610 0.0000 0.0000 44827.0557 -222425.3042 163.0685 -267252.3599 -222057.1939 163.0685 -1145.7536 -2194.6682 921491.4634 -1145.7536 -2194.6682
ENERGY: 489 20526.8870 20236.4607 5718.5748 173.8639 -337540.4649 23156.7304 0.0000 0.0000 45266.1006 -222461.8474 164.6656 -267727.9480 -222045.6086 164.6656 -2511.2407 -2316.7069 921491.4634 -2511.2407 -2316.7069
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 20292.9019 5712.8912 171.8438 -338458.1354 23196.4871 0.0000 0.0000 45213.5631 -222459.6994 164.4745 -267673.2625 -222048.2208 164.4745 -3823.4041 -2437.4157 921491.4634 -3823.4041 -2437.4157
ENERGY: 491 22430.4640 20312.1358 5707.3794 170.5404 -338984.5786 23226.0930 0.0000 0.0000 44733.0090 -222404.9569 162.7264 -267137.9660 -222049.4639 162.7264 -4629.6936 -2524.6217 921491.4634 -4629.6936 -2524.6217
ENERGY: 492 22612.9548 20289.6808 5702.9944 170.0207 -338937.5807 23232.7198 0.0000 0.0000 44542.1950 -222387.0151 162.0323 -266929.2102 -222060.3861 162.0323 -4606.8526 -2557.4731 921491.4634 -4606.8526 -2557.4731
ENERGY: 493 21558.2189 20260.7372 5700.7778 170.3200 -338358.0623 23214.0529 0.0000 0.0000 45033.8229 -222420.1326 163.8207 -267453.9555 -222046.5901 163.8207 -3796.3821 -2540.0998 921491.4634 -3796.3821 -2540.0998
ENERGY: 494 20068.3366 20225.0260 5700.9805 171.2192 -337454.3824 23183.0787 0.0000 0.0000 45622.2474 -222483.4940 165.9612 -268105.7413 -222044.0868 165.9612 -2500.8995 -2482.1070 921491.4634 -2500.8995 -2482.1070
ENERGY: 495 19383.2462 20186.8300 5703.5926 172.5416 -336566.9874 23159.4616 0.0000 0.0000 45484.1229 -222477.1925 165.4587 -267961.3154 -222041.5564 165.4587 -1249.6840 -2407.3058 921491.4634 -1249.6840 -2407.3058
ENERGY: 496 19722.4833 20130.6472 5708.0350 174.0933 -335998.7144 23154.2626 0.0000 0.0000 44699.5267 -222409.6663 162.6046 -267109.1930 -222049.0673 162.6046 -478.9001 -2343.4754 921491.4634 -478.9001 -2343.4754
ENERGY: 497 20212.6667 20059.9176 5713.4612 175.7241 -335952.5031 23166.3536 0.0000 0.0000 44261.0286 -222363.3513 161.0095 -266624.3799 -222042.7503 161.0095 -421.0236 -2316.7931 921491.4634 -421.0236 -2316.7931
ENERGY: 498 20182.0163 19957.1215 5718.5596 177.2604 -336366.4923 23189.3575 0.0000 0.0000 44728.2533 -222413.9236 162.7091 -267142.1769 -222044.5223 162.7091 -993.4683 -2331.6476 921491.4634 -993.4683 -2331.6476
ENERGY: 499 20158.0676 19847.7308 5722.4089 178.6361 -337058.4815 23219.2394 0.0000 0.0000 45439.2643 -222493.1342 165.2956 -267932.3986 -222047.2065 165.2956 -2020.8691 -2376.3394 921491.4634 -2020.8691 -2376.3394
Info: Benchmark time: 4 CPUs 0.459364 s/step 5.31672 days/ns 3222.07 MB memory
TIMING: 500 CPU: 235.088, 0.456356/step Wall: 235.088, 0.456356/step, 0 hours remaining, 3222.066406 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 500 20974.8936 19756.6585 5724.4523 179.8271 -337741.4182 23251.0999 0.0000 0.0000 45359.0777 -222495.4092 165.0039 -267854.4869 -222061.0910 165.0039 -3197.5169 -2425.4143 921491.4634 -3197.5169 -2425.4143
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, 3227.516 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3227.516 MB of memory in use
====================================================
WallClock: 238.588364 CPUTime: 238.588379 Memory: 3227.515625 MB
[Partition 0][Node 0] End of program
Application 287081 resources: utime ~942s, stime ~14s, Rss ~127252, inblocks ~66494, outblocks ~71266
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson1324656513592594540.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}
