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
158116.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 10:39:38 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 0.0057519 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/2016-04-04T13:57:02.039078/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: 1.54919
Info: TIME FOR READING PDB FILE: 0.399592
Info:
Info: ****************************
Info: STRUCTURE SUMMARY:
Info: 92224 ATOMS
Info: 70660 BONDS
Info: 74136 ANGLES
Info: 74130 DIHEDRALS
Info: 1402 IMPROPERS
Info: 0 CROSSTERMS
Info: 0 EXCLUSIONS
Info: 1568 DIHEDRALS WITH MULTIPLE PERIODICITY (BASED ON PSF FILE)
Info: 276669 DEGREES OF FREEDOM
Info: 32992 HYDROGEN GROUPS
Info: 4 ATOMS IN LARGEST HYDROGEN GROUP
Info: 32992 MIGRATION GROUPS
Info: 4 ATOMS IN LARGEST MIGRATION GROUP
Info: TOTAL MASS = 553785 amu
Info: TOTAL CHARGE = -14 e
Info: MASS DENSITY = 0.997951 g/cm^3
Info: ATOM DENSITY = 0.100081 atoms/A^3
Info: *****************************
Info:
Info: Entering startup at 3.03557 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.000181496 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.196923 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 0.000981648 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.000113521 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.000377697 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.000106156 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 0.0448775 s, 3168.22 MB of memory in use
Info: PME using 4 and 4 processors for FFT and reciprocal sum.
Info: PME GRID LOCATIONS: 0 1 2 3
Info: PME TRANS LOCATIONS: 0 1 2 3
Info: PME USING 4 GRID NODES AND 4 TRANS NODES
Info: Optimizing 4 FFT steps. 1... 2... 3... 4... Done.
Info: Startup phase 7 took 0.424602 s, 3168.22 MB of memory in use
Info: Startup phase 8 took 0.00751443 s, 3176.22 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.000468258 s, 3176.22 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.00560404 s, 3176.22 MB of memory in use
Info: Startup phase 11 took 0.000188716 s, 3176.22 MB of memory in use
Info: Startup phase 12 took 0.000208243 s, 3176.22 MB of memory in use
Info: Finished startup at 3.71772 s, 3176.22 MB of memory in use
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 12352.4560 14603.1480 4549.0710 48.1064 -362073.7644 24229.5343 0.0000 0.0000 82752.2738 -223539.1750 301.0300 -306291.4487 -223524.8476 301.0300 -2568.6725 -3582.2555 921491.4634 -2568.6725 -3582.2555
ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8137 24319.4022 0.0000 0.0000 75223.8495 -222872.4573 273.6437 -298096.3067 -223478.1937 273.6437 -3192.4049 -3497.3102 921491.4634 -3192.4049 -3497.3102
ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7682 24512.0178 0.0000 0.0000 61082.0538 -221790.8268 222.1997 -282872.8806 -223476.2576 222.1997 -4269.6708 -3354.1998 921491.4634 -4269.6708 -3354.1998
ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2897 24689.8970 0.0000 0.0000 54714.9832 -221665.5378 199.0381 -276380.5211 -223477.2859 199.0381 -4381.8243 -3200.6937 921491.4634 -4381.8243 -3200.6937
ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8938 24849.5776 0.0000 0.0000 58070.8721 -222575.0713 211.2459 -280645.9434 -223447.0520 211.2459 -3364.1640 -3048.1295 921491.4634 -3364.1640 -3048.1295
ENERGY: 5 13036.3493 26178.7950 4962.9626 158.6498 -352372.2976 25088.6262 0.0000 0.0000 59867.7845 -223079.1303 217.7825 -282946.9148 -223360.7366 217.7825 -2383.2338 -2851.6449 921491.4634 -2383.2338 -2851.6449
ENERGY: 6 18385.4957 25630.3462 5063.5878 191.5051 -349783.2218 25459.6294 0.0000 0.0000 52507.9934 -222544.6643 191.0096 -275052.6577 -223356.7147 191.0096 -2314.8218 -2605.9946 921491.4634 -2314.8218 -2605.9946
ENERGY: 7 27980.6008 23734.7915 5141.9525 220.6179 -347598.0125 25887.6534 0.0000 0.0000 42953.1287 -221679.2678 156.2517 -264632.3965 -223352.8549 156.2517 -2593.7691 -2341.6010 921491.4634 -2593.7691 -2341.6010
ENERGY: 8 28660.4004 21173.3706 5194.4399 243.5492 -345793.3013 26266.0174 0.0000 0.0000 42465.0707 -221790.4531 154.4763 -264255.5238 -223296.4333 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011
ENERGY: 9 20060.8537 18806.4012 5223.1938 258.7496 -344109.9405 26591.7245 0.0000 0.0000 50541.8171 -222627.2007 183.8572 -273169.0178 -223230.8088 183.8572 -1151.0633 -1886.9948 921491.4634 -1151.0633 -1886.9948
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 10 14350.7486 17395.0176 5234.2194 265.4605 -342745.2674 26963.6414 0.0000 0.0000 55373.6415 -223162.5383 201.4341 -278536.1798 -223232.0106 201.4341 -586.8334 -1656.6309 921491.4634 -586.8334 -1656.6309
ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0268 27435.0793 0.0000 0.0000 49899.6949 -222651.4172 181.5214 -272551.1121 -223231.3831 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296
ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2134 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4816 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187
ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5483 28408.4744 0.0000 0.0000 38364.5171 -221841.4602 139.5596 -260205.9773 -223110.9489 139.5596 -1878.7366 -948.4511 921491.4634 -1878.7366 -948.4511
ENERGY: 14 18229.5293 21618.1813 5255.0116 219.9345 -339811.4722 28840.3575 0.0000 0.0000 43120.5707 -222527.8874 156.8608 -265648.4581 -223112.7586 156.8608 -1024.8387 -790.0064 921491.4634 -1024.8387 -790.0064
ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9011 29330.1986 0.0000 0.0000 46274.3874 -222871.0551 168.3335 -269145.4425 -223114.1848 168.3335 -276.1129 -654.0185 921491.4634 -276.1129 -654.0185
ENERGY: 16 18533.5985 21379.4766 5286.3853 177.1317 -341073.7437 29909.1296 0.0000 0.0000 43310.7888 -222477.2331 157.5527 -265788.0220 -223107.6652 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016
ENERGY: 17 24285.5817 20685.3759 5300.2791 158.0483 -342718.3074 30497.9364 0.0000 0.0000 39857.6662 -221933.4199 144.9912 -261791.0861 -223067.7880 144.9912 -418.5180 -445.9262 921491.4634 -418.5180 -445.9262
ENERGY: 18 23242.4117 20468.5288 5310.2672 142.6286 -344641.7089 31004.0211 0.0000 0.0000 42309.0086 -222164.8429 153.9085 -264473.8515 -223068.8513 153.9085 -264.8021 -408.6302 921491.4634 -264.8021 -408.6302
ENERGY: 19 18143.9400 20989.5296 5316.6991 131.8194 -346529.5494 31434.4322 0.0000 0.0000 47714.3023 -222798.8269 173.5715 -270513.1291 -223071.3654 173.5715 41.9014 -392.2664 921491.4634 41.9014 -392.2664
LDB: ============= START OF LOAD BALANCING ============== 13.2641
LDB: ============== END OF LOAD BALANCING =============== 13.2642
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 13.2647
TIMING: 20 CPU: 10.4717, 0.475421/step Wall: 10.4717, 0.475421/step, 0.0633894 hours remaining, 3217.449219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 20 17965.5060 22054.9968 5321.8173 125.9640 -348206.1515 31862.6111 0.0000 0.0000 47960.4282 -222914.8281 174.4669 -270875.2563 -223082.7606 174.4669 -133.8116 -346.5459 921491.4634 -133.8116 -346.5459
ENERGY: 21 24039.1424 23261.1505 5329.8150 124.9653 -349366.5697 32291.6370 0.0000 0.0000 42039.3837 -222280.4758 152.9277 -264319.8595 -223063.1336 152.9277 -740.3955 -247.6204 921491.4634 -740.3955 -247.6204
ENERGY: 22 27739.0451 24128.7772 5344.8281 128.0343 -349763.5536 32625.8383 0.0000 0.0000 37948.0935 -221848.9371 138.0447 -259797.0306 -223062.3007 138.0447 -901.2301 -130.9898 921491.4634 -901.2301 -130.9898
ENERGY: 23 23247.6166 24272.4992 5370.4269 134.1642 -349332.6446 32798.0362 0.0000 0.0000 41280.9383 -222228.9632 150.1687 -263509.9015 -223063.4052 150.1687 -121.6534 -27.8474 921491.4634 -121.6534 -27.8474
ENERGY: 24 16511.8017 23459.5973 5407.7262 142.1780 -348420.3088 32880.6042 0.0000 0.0000 47144.4570 -222873.9443 171.4986 -270018.4014 -223056.8662 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533
ENERGY: 25 16917.9802 21778.2434 5454.8988 151.0023 -347594.2603 32989.6205 0.0000 0.0000 47486.3028 -222816.2123 172.7421 -270302.5151 -223053.2179 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279
ENERGY: 26 23581.2555 19675.3688 5506.8492 159.5877 -347249.8436 33136.3761 0.0000 0.0000 43029.5317 -222160.8746 156.5296 -265190.4063 -223051.5348 156.5296 769.4264 319.1966 921491.4634 769.4264 319.1966
ENERGY: 27 26456.6583 17946.7066 5557.4986 167.2901 -347403.8184 33225.3823 0.0000 0.0000 42147.2259 -221903.0567 153.3200 -264050.2826 -223051.1656 153.3200 220.6606 393.1595 921491.4634 220.6606 393.1595
ENERGY: 28 21041.4521 17329.1340 5601.2360 173.7564 -347813.2806 33197.2135 0.0000 0.0000 47975.5933 -222494.8954 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 -348340.9354 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 18751.3178 19659.9906 5655.0732 182.5488 -348790.2989 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 27694.5952 21259.1819 5664.2790 184.9293 -348929.5886 33008.3021 0.0000 0.0000 39136.7131 -221981.5878 142.3686 -261118.3010 -223012.7195 142.3686 -1451.9808 460.8912 921491.4634 -1451.9808 460.8912
ENERGY: 32 30068.2854 22087.7452 5665.1959 186.2529 -348469.1900 32843.5147 0.0000 0.0000 35956.7802 -221661.4157 130.8009 -257618.1959 -222879.6158 130.8009 -898.8257 477.0667 921491.4634 -898.8257 477.0667
ENERGY: 33 21814.4413 21866.1207 5662.7076 186.8472 -347503.8045 32533.7071 0.0000 0.0000 43073.5125 -222366.4680 156.6896 -265439.9805 -222875.1212 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050
ENERGY: 34 13147.3108 20822.2763 5661.3995 187.1344 -346393.9750 32190.4000 0.0000 0.0000 51261.5111 -223123.9429 186.4753 -274385.4540 -222873.5744 186.4753 2726.2718 368.4769 921491.4634 2726.2718 368.4769
ENERGY: 35 14939.6595 19533.2380 5664.6046 187.4826 -345707.8423 31926.7433 0.0000 0.0000 50536.7216 -222919.3927 183.8387 -273456.1143 -222870.5852 183.8387 3009.1612 277.1950 921491.4634 3009.1612 277.1950
ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5535 31727.7259 0.0000 0.0000 43465.0627 -222071.4677 158.1140 -265536.5304 -222792.6597 158.1140 1784.3269 140.1452 921491.4634 1784.3269 140.1452
ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2315 31489.4429 0.0000 0.0000 41035.8278 -221781.5441 149.2771 -262817.3719 -222776.0506 149.2771 189.9687 -80.8845 921491.4634 189.9687 -80.8845
ENERGY: 38 21417.9356 19485.8051 5699.4394 190.5896 -347297.8749 31169.4569 0.0000 0.0000 46867.8924 -222466.7559 170.4925 -269334.6482 -222782.6198 170.4925 -1003.8463 -364.7808 921491.4634 -1003.8463 -364.7808
ENERGY: 39 14905.2239 21194.3324 5709.6116 192.2159 -348062.9362 30838.9348 0.0000 0.0000 52072.4157 -223150.2020 189.4251 -275222.6177 -222787.6442 189.4251 -2066.3975 -633.0732 921491.4634 -2066.3975 -633.0732
TIMING: 40 CPU: 19.9796, 0.475398/step Wall: 19.9796, 0.475398/step, 0.0607453 hours remaining, 3218.285156 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 -348398.4382 30569.2891 0.0000 0.0000 47793.1195 -222862.0499 173.8582 -270655.1694 -222794.4435 173.8582 -3285.9429 -815.4642 921491.4634 -3285.9429 -815.4642
ENERGY: 41 27454.8770 24388.3754 5707.1933 194.7033 -347996.2240 30319.6952 0.0000 0.0000 37998.4752 -221932.9047 138.2280 -259931.3798 -222755.1646 138.2280 -3958.3724 -910.5637 921491.4634 -3958.3724 -910.5637
ENERGY: 42 30245.9366 24360.9625 5691.6440 194.6822 -346664.6373 29990.2515 0.0000 0.0000 34554.7186 -221626.4418 125.7006 -256181.1604 -222751.8054 125.7006 -2976.0494 -957.7116 921491.4634 -2976.0494 -957.7116
ENERGY: 43 22419.9626 22840.1581 5668.3987 193.3183 -344561.3426 29565.6875 0.0000 0.0000 41572.6525 -222301.1649 151.2299 -263873.8174 -222749.5268 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641
ENERGY: 44 13688.4096 20366.1989 5642.0670 190.5057 -342301.7066 29147.7409 0.0000 0.0000 50206.1687 -223060.6158 182.6362 -273266.7845 -222789.1127 182.6362 2147.6095 -988.8248 921491.4634 2147.6095 -988.8248
ENERGY: 45 14321.4099 17966.5587 5618.8540 186.4749 -340529.7785 28826.5124 0.0000 0.0000 50723.4105 -222886.5582 184.5178 -273609.9686 -222752.6208 184.5178 3021.8265 -984.7720 921491.4634 3021.8265 -984.7720
ENERGY: 46 21810.6587 16543.1497 5604.0209 181.6747 -339671.2256 28584.9900 0.0000 0.0000 44777.2512 -222169.4804 162.8873 -266946.7316 -222751.4823 162.8873 1989.9578 -1018.5224 921491.4634 1989.9578 -1018.5224
ENERGY: 47 25437.8368 16504.7274 5601.0153 176.7222 -339657.9448 28339.0468 0.0000 0.0000 41682.3533 -221916.2431 151.6289 -263598.5963 -222754.8496 151.6289 54.8290 -1124.4909 921491.4634 54.8290 -1124.4909
ENERGY: 48 21357.5059 17642.4096 5610.4033 172.2811 -340167.0768 28053.2905 0.0000 0.0000 44880.0447 -222451.1417 163.2613 -267331.1864 -222747.8060 163.2613 -1888.5356 -1283.7456 921491.4634 -1888.5356 -1283.7456
ENERGY: 49 16985.3515 19390.5975 5630.3277 169.0122 -340784.2162 27774.0614 0.0000 0.0000 47923.0136 -222911.8523 174.3308 -270834.8658 -222725.3126 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 21075.3036 5656.6882 167.3307 -341202.9165 27544.8543 0.0000 0.0000 44585.1128 -222661.2993 162.1884 -267246.4121 -222726.3507 162.1884 -5131.5005 -1515.5729 921491.4634 -5131.5005 -1515.5729
ENERGY: 51 25615.9433 22157.8700 5684.9275 167.4747 -341126.1278 27328.9661 0.0000 0.0000 38129.3340 -222041.6122 138.7040 -260170.9461 -222724.6095 138.7040 -5492.8749 -1521.8808 921491.4634 -5492.8749 -1521.8808
ENERGY: 52 26599.5776 22300.8007 5710.5529 169.4115 -340421.7967 27055.6870 0.0000 0.0000 36644.3526 -221941.4144 133.3021 -258585.7671 -222664.4103 133.3021 -4033.2857 -1479.3806 921491.4634 -4033.2857 -1479.3806
ENERGY: 53 20876.6368 21508.4523 5730.1472 172.8903 -339217.4843 26725.0591 0.0000 0.0000 41780.5339 -222423.7646 151.9861 -264204.2985 -222626.8755 151.9861 -1166.2843 -1403.6007 921491.4634 -1166.2843 -1403.6007
ENERGY: 54 15863.6306 20168.3229 5741.5298 177.3856 -338073.5149 26417.7964 0.0000 0.0000 46874.2686 -222830.5810 170.5157 -269704.8496 -222622.2850 170.5157 1612.1874 -1309.5972 921491.4634 1612.1874 -1309.5972
ENERGY: 55 17325.1625 18996.7298 5745.1676 182.3524 -337579.2203 26194.8264 0.0000 0.0000 46522.3672 -222612.6144 169.2356 -269134.9815 -222618.0513 169.2356 2924.0341 -1225.8965 921491.4634 2924.0341 -1225.8965
ENERGY: 56 21834.7095 18663.5591 5743.6590 187.2691 -338017.4581 26036.1975 0.0000 0.0000 43350.8709 -222201.1931 157.6986 -265552.0640 -222594.3332 157.6986 2523.1283 -1193.8778 921491.4634 2523.1283 -1193.8778
ENERGY: 57 22701.7346 19414.2157 5740.7572 191.7056 -339107.6097 25882.7605 0.0000 0.0000 42990.4501 -222185.9860 156.3874 -265176.4361 -222571.6335 156.3874 977.8011 -1232.6113 921491.4634 977.8011 -1232.6113
ENERGY: 58 19883.4031 20861.6711 5739.1627 195.2453 -340404.3080 25718.1138 0.0000 0.0000 45412.5623 -222594.1498 165.1984 -268006.7121 -222577.8452 165.1984 -1125.6284 -1313.5157 921491.4634 -1125.6284 -1313.5157
ENERGY: 59 19374.3743 22284.0261 5740.2029 197.5683 -341451.8758 25574.1727 0.0000 0.0000 45544.2648 -222737.2666 165.6775 -268281.5314 -222582.7239 165.6775 -3411.1337 -1378.9660 921491.4634 -3411.1337 -1378.9660
TIMING: 60 CPU: 29.4778, 0.474908/step Wall: 29.4778, 0.474908/step, 0.0580443 hours remaining, 3218.636719 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 23017.6822 5743.3644 198.4364 -341915.2511 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 22795.6788 5746.9986 197.7625 -341507.2981 25336.2700 0.0000 0.0000 38754.3266 -222001.4690 140.9776 -260755.7955 -222554.3354 140.9776 -5512.1721 -1343.6393 921491.4634 -5512.1721 -1343.6393
ENERGY: 62 23713.3996 21736.8998 5748.3994 195.5102 -340178.4243 25148.9604 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 20290.2286 5745.1998 191.8569 -338254.7871 24925.5375 0.0000 0.0000 46858.5846 -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 -271135.2110 -222561.4986 175.6773 1265.5617 -1044.2089 921491.4634 1265.5617 -1044.2089
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 -222559.5546 161.6239 2327.6923 -981.2891 921491.4634 2327.6923 -981.2891
ENERGY: 66 23379.3197 18178.8888 5700.6416 177.0884 -335167.4130 24541.0361 0.0000 0.0000 41150.1724 -222040.2660 149.6930 -263190.4384 -222559.7128 149.6930 2143.8305 -1012.9654 921491.4634 2143.8305 -1012.9654
ENERGY: 67 21519.5824 18700.7265 5680.7505 172.8625 -335835.2248 24451.2304 0.0000 0.0000 43013.1052 -222296.9672 156.4699 -265310.0723 -222563.8338 156.4699 1146.4322 -1149.3075 921491.4634 1146.4322 -1149.3075
ENERGY: 68 17680.6162 19473.4214 5665.6119 169.8446 -336816.7448 24355.0772 0.0000 0.0000 46695.1031 -222777.0705 169.8640 -269472.1735 -222563.1958 169.8640 -533.1231 -1350.2483 921491.4634 -533.1231 -1350.2483
ENERGY: 69 18842.4751 20094.5655 5659.7335 168.3399 -337777.7069 24286.5633 0.0000 0.0000 45946.9669 -222779.0627 167.1424 -268726.0297 -222564.0333 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 24924.5824 20195.1313 5665.1982 168.3680 -338344.4666 24244.1912 0.0000 0.0000 40895.8147 -222251.1807 148.7677 -263146.9954 -222565.8441 148.7677 -4812.4046 -1724.3818 921491.4634 -4812.4046 -1724.3818
ENERGY: 71 28189.8264 19687.0900 5681.7657 169.8512 -338280.6762 24173.9254 0.0000 0.0000 38448.3173 -221929.9002 139.8644 -260378.2174 -222566.4519 139.8644 -5473.5667 -1853.2190 921491.4634 -5473.5667 -1853.2190
ENERGY: 72 23727.6572 18857.6814 5706.8664 172.6037 -337528.2065 24038.3799 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 18282.5327 5736.5768 176.3701 -336410.7712 23875.1233 0.0000 0.0000 48993.3020 -222853.5816 178.2242 -271846.8836 -222501.3402 178.2242 -2196.1795 -1993.4479 921491.4634 -2196.1795 -1993.4479
ENERGY: 74 14920.3256 18445.5881 5765.7962 180.7323 -335459.2339 23754.9618 0.0000 0.0000 49505.8491 -222885.9808 180.0887 -272391.8299 -222496.3763 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 -222341.1205 159.3726 -266152.1740 -222492.3612 159.3726 105.3885 -2013.1492 921491.4634 105.3885 -2013.1492
ENERGY: 76 24088.0853 20909.5965 5804.9697 189.4305 -335690.6753 23665.5790 0.0000 0.0000 39065.9954 -221967.0189 142.1114 -261033.0143 -222445.7221 142.1114 -89.2494 -2070.9252 921491.4634 -89.2494 -2070.9252
ENERGY: 77 22199.2675 22223.0498 5809.9321 192.8995 -336701.6736 23613.9740 0.0000 0.0000 40464.2915 -222198.2593 147.1980 -262662.5508 -222417.3390 147.1980 -599.8258 -2169.1062 921491.4634 -599.8258 -2169.1062
ENERGY: 78 17886.0019 22851.3492 5805.4285 195.2662 -337741.3157 23553.3821 0.0000 0.0000 44753.0528 -222696.8350 162.7993 -267449.8878 -222421.1605 162.7993 -1412.5336 -2278.9367 921491.4634 -1412.5336 -2278.9367
ENERGY: 79 18108.1444 22595.1006 5794.6681 196.2478 -338412.9960 23516.3125 0.0000 0.0000 45459.4053 -222743.1174 165.3688 -268202.5227 -222423.9074 165.3688 -2660.1326 -2353.4764 921491.4634 -2660.1326 -2353.4764
TIMING: 80 CPU: 38.961, 0.474159/step Wall: 38.961, 0.474159/step, 0.0553186 hours remaining, 3218.910156 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 23193.1684 21560.0612 5781.8893 195.6591 -338486.0880 23496.1344 0.0000 0.0000 41930.4061 -222328.7696 152.5313 -264259.1756 -222421.6002 152.5313 -3928.2141 -2382.1056 921491.4634 -3928.2141 -2382.1056
ENERGY: 81 26423.0615 20084.9471 5771.1022 193.5009 -337763.9085 23440.7321 0.0000 0.0000 39839.6519 -222010.9128 144.9257 -261850.5647 -222384.6116 144.9257 -4377.6860 -2356.2322 921491.4634 -4377.6860 -2356.2322
ENERGY: 82 23281.9358 18596.7908 5764.2397 189.9463 -336325.0806 23318.6738 0.0000 0.0000 42895.4653 -222278.0291 156.0419 -265173.4944 -222383.3808 156.0419 -3616.8099 -2297.6228 921491.4634 -3616.8099 -2297.6228
ENERGY: 83 17463.4114 17611.3784 5761.4800 185.4557 -334548.5447 23165.5264 0.0000 0.0000 47631.4997 -222729.7930 173.2703 -270361.2927 -222380.7998 173.2703 -2245.6200 -2209.9239 921491.4634 -2245.6200 -2209.9239
ENERGY: 84 15692.0180 17521.7593 5761.2958 180.7102 -333070.6342 23043.3534 0.0000 0.0000 48072.9173 -222798.5802 174.8761 -270871.4975 -222420.9191 174.8761 -1264.6406 -2119.1645 921491.4634 -1264.6406 -2119.1645
ENERGY: 85 19034.4748 18377.7081 5761.3316 176.5397 -332350.3361 22972.2187 0.0000 0.0000 43641.9415 -222386.1217 158.7574 -266028.0632 -222396.4597 158.7574 -1101.4910 -2031.8233 921491.4634 -1101.4910 -2031.8233
ENERGY: 86 22361.2995 19720.3240 5758.5583 173.6091 -332514.8436 22921.5212 0.0000 0.0000 39480.2342 -222099.2973 143.6182 -261579.5315 -222396.4728 143.6182 -1408.4307 -1992.0455 921491.4634 -1408.4307 -1992.0455
ENERGY: 87 21898.5873 20858.8151 5750.7775 172.4431 -333299.4427 22859.7331 0.0000 0.0000 39513.3018 -222245.7847 143.7385 -261759.0865 -222398.3222 143.7385 -1739.2135 -2002.6067 921491.4634 -1739.2135 -2002.6067
ENERGY: 88 19807.2124 21236.1261 5737.2297 173.3188 -334313.4194 22793.0785 0.0000 0.0000 42007.3339 -222559.1200 152.8111 -264566.4538 -222408.9128 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955
ENERGY: 89 20138.2922 20745.5546 5719.3133 176.3160 -335202.8322 22743.6988 0.0000 0.0000 43113.7497 -222565.9075 156.8360 -265679.6572 -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 22711.6049 19691.0676 5699.8921 181.1111 -335712.1132 22705.2746 0.0000 0.0000 42377.6758 -222345.4870 154.1583 -264723.1628 -222389.2093 154.1583 -2670.9833 -2080.5818 921491.4634 -2670.9833 -2080.5818
ENERGY: 91 23737.5989 18627.1146 5683.0577 187.2277 -335678.4158 22643.5819 0.0000 0.0000 42539.3829 -222260.4521 154.7466 -264799.8351 -222388.3580 154.7466 -2499.0954 -2078.8099 921491.4634 -2499.0954 -2078.8099
ENERGY: 92 21523.8221 18060.4537 5672.6738 194.0387 -335129.0786 22543.7115 0.0000 0.0000 44665.3079 -222469.0709 162.4801 -267134.3788 -222389.6059 162.4801 -1910.9683 -2078.9076 921491.4634 -1910.9683 -2078.9076
ENERGY: 93 18788.3597 18281.5996 5671.3717 200.9119 -334319.2925 22433.7892 0.0000 0.0000 46311.8833 -222631.3771 168.4699 -268943.2604 -222367.8861 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565
ENERGY: 94 18530.9328 19242.9916 5679.4418 207.1113 -333693.3062 22351.2077 0.0000 0.0000 45144.9171 -222536.7040 164.2248 -267681.6211 -222367.0865 164.2248 -1347.2599 -2063.4575 921491.4634 -1347.2599 -2063.4575
ENERGY: 95 20040.4585 20654.3437 5695.3527 212.0383 -333603.6978 22302.2586 0.0000 0.0000 42387.6997 -222311.5463 154.1948 -264699.2460 -222367.4634 154.1948 -1793.7081 -2083.6407 921491.4634 -1793.7081 -2083.6407
ENERGY: 96 20584.1063 22050.3789 5716.0483 215.1945 -334091.8992 22265.7317 0.0000 0.0000 40970.7077 -222289.7317 149.0402 -263260.4394 -222356.3661 149.0402 -2389.6989 -2142.8256 921491.4634 -2389.6989 -2142.8256
ENERGY: 97 19809.1308 22949.2012 5737.7476 216.2279 -334886.9641 22225.8322 0.0000 0.0000 41505.2399 -222443.5845 150.9847 -263948.8244 -222346.5815 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665
ENERGY: 98 19979.7556 22958.8353 5756.3117 214.8681 -335616.8432 22188.2114 0.0000 0.0000 41993.4228 -222525.4383 152.7605 -264518.8610 -222347.6398 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421
ENERGY: 99 22029.8952 22024.0795 5768.5777 211.0972 -336009.8231 22159.4702 0.0000 0.0000 41425.1769 -222391.5264 150.6934 -263816.7033 -222348.0705 150.6934 -3235.8099 -2296.7688 921491.4634 -3235.8099 -2296.7688
LDB: ============= START OF LOAD BALANCING ============== 51.2348
LDB: Largest compute 200 load 0.430379 is 1.2% of average load 36.780653
LDB: Average compute 0.051544 is 0.1% of average load 36.780653
LDB: Partitioning computes with target load 3.678065
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055435
LDB: ============== END OF LOAD BALANCING =============== 51.237
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 51.2379
Info: Initial time: 4 CPUs 0.474667 s/step 5.49383 days/ns 3219.27 MB memory
TIMING: 100 CPU: 48.4338, 0.473643/step Wall: 48.4338, 0.473643/step, 0.052627 hours remaining, 3219.269531 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 23587.3021 20475.3729 5773.0376 205.1509 -335896.4622 22125.7987 0.0000 0.0000 41455.8050 -222273.9949 150.8048 -263729.8000 -222326.1725 150.8048 -2788.3921 -2294.3880 921491.4634 -2788.3921 -2294.3880
ENERGY: 101 22287.3000 18933.8501 5770.3900 197.5201 -335238.2411 22065.3980 0.0000 0.0000 43590.2956 -222393.4873 158.5695 -265983.7829 -222319.4706 158.5695 -1880.2674 -2262.6846 921491.4634 -1880.2674 -2262.6846
ENERGY: 102 19420.3335 17951.6561 5762.8059 188.8891 -334088.2231 21980.7896 0.0000 0.0000 46153.7218 -222630.0273 167.8946 -268783.7491 -222317.3981 167.8946 -924.5795 -2215.2271 921491.4634 -924.5795 -2215.2271
ENERGY: 103 18429.6588 17794.2509 5753.5002 180.0834 -332765.4442 21898.9792 0.0000 0.0000 46061.5884 -222647.3833 167.5594 -268708.9717 -222315.0114 167.5594 -521.9322 -2162.1475 921491.4634 -521.9322 -2162.1475
ENERGY: 104 20135.5161 18313.1190 5745.4365 171.9705 -331716.6189 21838.6802 0.0000 0.0000 43114.8219 -222397.0748 156.8399 -265511.8966 -222300.0342 156.8399 -904.7451 -2132.5693 921491.4634 -904.7451 -2132.5693
ENERGY: 105 21674.8146 19112.5117 5740.5773 165.3638 -331353.5901 21791.8563 0.0000 0.0000 40663.3131 -222205.1533 147.9220 -262868.4664 -222297.2861 147.9220 -1781.0301 -2140.0924 921491.4634 -1781.0301 -2140.0924
ENERGY: 106 20688.3525 19760.1601 5739.0355 160.9482 -331684.6909 21743.4748 0.0000 0.0000 41270.8909 -222321.8289 150.1322 -263592.7197 -222299.8102 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737
ENERGY: 107 18828.1850 20041.3658 5739.7936 159.1631 -332486.5658 21693.8616 0.0000 0.0000 43452.4232 -222571.7735 158.0680 -266024.1967 -222302.3923 158.0680 -3435.4055 -2264.9714 921491.4634 -3435.4055 -2264.9714
ENERGY: 108 19374.7527 19955.6334 5740.9974 160.1493 -333435.9264 21654.4582 0.0000 0.0000 43952.1728 -222597.7627 159.8859 -266549.9355 -222305.0565 159.8859 -3989.5484 -2325.7046 921491.4634 -3989.5484 -2325.7046
ENERGY: 109 22394.0522 19651.8554 5740.7059 163.7566 -334323.6679 21623.9120 0.0000 0.0000 42380.9038 -222368.4821 154.1701 -264749.3859 -222289.2484 154.1701 -4162.2878 -2354.5142 921491.4634 -4162.2878 -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 24310.7313 19315.3191 5736.8740 169.5643 -334907.1602 21583.6716 0.0000 0.0000 41568.0397 -222222.9601 151.2131 -263790.9998 -222288.3779 151.2131 -3608.1963 -2356.1915 921491.4634 -3608.1963 -2356.1915
ENERGY: 111 22660.5937 19186.3868 5728.6091 176.9885 -335028.8262 21518.8536 0.0000 0.0000 43385.4034 -222371.9912 157.8242 -265757.3946 -222286.8998 157.8242 -2331.3778 -2338.2312 921491.4634 -2331.3778 -2338.2312
ENERGY: 112 19381.8199 19463.5170 5716.4074 185.3624 -334677.6375 21440.9489 0.0000 0.0000 45860.8185 -222628.7634 166.8291 -268489.5819 -222302.4569 166.8291 -894.2293 -2309.1963 921491.4634 -894.2293 -2309.1963
ENERGY: 113 18216.1581 20180.8084 5702.4491 194.0323 -334046.4826 21376.2231 0.0000 0.0000 45761.5815 -222615.2301 166.4681 -268376.8116 -222273.7402 166.4681 -55.6424 -2273.8625 921491.4634 -55.6424 -2273.8625
ENERGY: 114 19843.9971 21062.4095 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6870 -222371.8978 156.2937 -265336.5848 -222272.2453 156.2937 -128.5962 -2261.6571 921491.4634 -128.5962 -2261.6571
ENERGY: 115 21448.4484 21679.6563 5680.2429 209.5308 -333239.9680 21316.4507 0.0000 0.0000 40710.1056 -222195.5333 148.0922 -262905.6389 -222272.7007 148.0922 -905.3247 -2296.5621 921491.4634 -905.3247 -2296.5621
ENERGY: 116 20838.2582 21694.4197 5677.2615 215.2237 -333429.0367 21301.4963 0.0000 0.0000 41385.0931 -222317.2842 150.5476 -263702.3773 -222276.5256 150.5476 -2000.5239 -2380.1424 921491.4634 -2000.5239 -2380.1424
ENERGY: 117 19309.7302 21105.1712 5681.4214 219.0426 -333858.2253 21295.0741 0.0000 0.0000 43733.0003 -222514.7853 159.0886 -266247.7856 -222254.7024 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443
ENERGY: 118 19488.7485 20180.1712 5691.5867 220.7069 -334305.8417 21303.6951 0.0000 0.0000 44852.5144 -222568.4189 163.1611 -267420.9333 -222257.5956 163.1611 -4287.8519 -2560.8627 921491.4634 -4287.8519 -2560.8627
ENERGY: 119 21608.8170 19327.4369 5705.7183 220.1523 -334582.5765 21318.6506 0.0000 0.0000 43971.5397 -222430.2616 159.9564 -266401.8013 -222258.7218 159.9564 -4948.0952 -2603.4635 921491.4634 -4948.0952 -2603.4635
LDB: ============= START OF LOAD BALANCING ============== 60.695
LDB: ============== END OF LOAD BALANCING =============== 60.695
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 60.6955
TIMING: 120 CPU: 57.8905, 0.472832/step Wall: 57.8905, 0.472832/step, 0.04991 hours remaining, 3219.445312 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: 120 23278.7483 18843.5008 5721.1112 217.5091 -334559.3216 21317.8986 0.0000 0.0000 42838.0029 -222342.5508 155.8329 -265180.5537 -222260.9691 155.8329 -4802.3839 -2609.8232 921491.4634 -4802.3839 -2609.8232
ENERGY: 121 22753.8286 18833.9839 5735.1155 213.1885 -334109.3882 21287.1663 0.0000 0.0000 42902.9081 -222383.1973 156.0690 -265286.1055 -222238.8453 156.0690 -3789.7329 -2573.0323 921491.4634 -3789.7329 -2573.0323
ENERGY: 122 20911.3203 19183.7909 5744.9150 207.6394 -333246.0905 21235.0875 0.0000 0.0000 43471.2678 -222492.0695 158.1365 -265963.3373 -222236.2045 158.1365 -2259.2350 -2503.9465 921491.4634 -2259.2350 -2503.9465
ENERGY: 123 19716.6565 19702.2259 5748.9495 201.5075 -332195.6659 21181.3172 0.0000 0.0000 43159.1486 -222485.8607 157.0011 -265645.0093 -222233.3013 157.0011 -827.7756 -2423.1751 921491.4634 -827.7756 -2423.1751
ENERGY: 124 19701.7330 20151.8500 5747.1965 195.4812 -331340.9819 21138.0467 0.0000 0.0000 42008.6529 -222398.0216 152.8159 -264406.6745 -222234.8508 152.8159 8.3517 -2371.2952 921491.4634 8.3517 -2371.2952
ENERGY: 125 19961.8489 20319.7040 5741.5018 190.2907 -331002.3871 21106.9630 0.0000 0.0000 41347.6160 -222334.4627 150.4113 -263682.0787 -222218.5350 150.4113 16.1240 -2370.5229 921491.4634 16.1240 -2370.5229
ENERGY: 126 19913.8781 20060.3738 5734.4100 186.3237 -331257.3384 21089.4917 0.0000 0.0000 41888.6056 -222384.2555 152.3792 -264272.8611 -222220.0403 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872
ENERGY: 127 20034.1248 19457.5518 5728.8730 183.8512 -331985.2679 21088.4979 0.0000 0.0000 43047.2721 -222445.0971 156.5941 -265492.3692 -222223.2516 156.5941 -2122.5055 -2533.3235 921491.4634 -2122.5055 -2533.3235
ENERGY: 128 20681.9269 18818.3078 5727.0308 182.9174 -332977.2827 21101.0436 0.0000 0.0000 44006.3125 -222459.7437 160.0829 -266466.0562 -222232.5706 160.0829 -3698.9567 -2655.1908 921491.4634 -3698.9567 -2655.1908
ENERGY: 129 21368.2887 18554.7977 5729.8505 183.4688 -333997.8250 21115.0501 0.0000 0.0000 44607.0893 -222439.2801 162.2683 -267046.3694 -222215.2565 162.2683 -4993.9822 -2763.9222 921491.4634 -4993.9822 -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 21553.6088 18898.7762 5736.4508 185.0194 -334776.0137 21118.0422 0.0000 0.0000 44811.1497 -222472.9666 163.0106 -267284.1163 -222216.5364 163.0106 -5536.0556 -2842.3154 921491.4634 -5536.0556 -2842.3154
ENERGY: 131 21530.9956 19804.6629 5745.0872 187.0957 -335083.2644 21105.7069 0.0000 0.0000 44221.5103 -222488.2059 160.8657 -266709.7162 -222215.1804 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597
ENERGY: 132 21696.5183 20951.9799 5753.4447 189.2233 -334841.7367 21081.3851 0.0000 0.0000 42732.1267 -222437.0589 155.4477 -265169.1856 -222222.8145 155.4477 -4015.6410 -2856.5553 921491.4634 -4015.6410 -2856.5553
ENERGY: 133 21569.7009 21939.4307 5759.4053 191.1377 -334187.7137 21049.8506 0.0000 0.0000 41346.5716 -222331.6170 150.4075 -263678.1886 -222209.0241 150.4075 -2436.6192 -2806.2333 921491.4634 -2436.6192 -2806.2333
ENERGY: 134 20380.1718 22407.7422 5761.0449 192.4922 -333420.8523 21018.0949 0.0000 0.0000 41320.1610 -222341.1454 150.3114 -263661.3063 -222206.0446 150.3114 -846.9779 -2759.4267 921491.4634 -846.9779 -2759.4267
ENERGY: 135 18735.1491 22221.9401 5757.7067 193.2251 -332860.3439 20999.0422 0.0000 0.0000 42497.1277 -222456.1529 154.5929 -264953.2806 -222204.4869 154.5929 191.9084 -2745.1432 921491.4634 191.9084 -2745.1432
ENERGY: 136 18381.4539 21453.0792 5750.0867 193.4037 -332655.7487 21006.3294 0.0000 0.0000 43348.3541 -222523.0418 157.6894 -265871.3959 -222211.0694 157.6894 198.1851 -2776.3543 921491.4634 198.1851 -2776.3543
ENERGY: 137 19975.5716 20347.8313 5740.3098 193.2572 -332832.5918 21040.1066 0.0000 0.0000 43092.4470 -222443.0684 156.7585 -265535.5153 -222209.8938 156.7585 -927.2503 -2841.0685 921491.4634 -927.2503 -2841.0685
ENERGY: 138 21874.8525 19195.4801 5730.8549 192.8766 -333203.4343 21083.5324 0.0000 0.0000 42784.9639 -222340.8739 155.6399 -265125.8378 -222213.1815 155.6399 -2704.7056 -2927.3525 921491.4634 -2704.7056 -2927.3525
ENERGY: 139 22116.0297 18330.1124 5724.2506 192.4679 -333575.3362 21115.6332 0.0000 0.0000 43705.6788 -222391.1636 158.9892 -266096.8424 -222217.3489 158.9892 -4443.4109 -3015.1528 921491.4634 -4443.4109 -3015.1528
TIMING: 140 CPU: 67.3362, 0.472284/step Wall: 67.3362, 0.472284/step, 0.0472284 hours remaining, 3219.644531 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: 140 20992.5977 17997.1576 5722.1741 192.2140 -333726.9440 21127.4061 0.0000 0.0000 45144.2513 -222551.1433 164.2224 -267695.3946 -222224.0361 164.2224 -5617.7629 -3080.3639 921491.4634 -5617.7629 -3080.3639
ENERGY: 141 20605.2147 18251.9193 5725.3083 192.2642 -333525.1322 21120.3060 0.0000 0.0000 45039.8864 -222590.2331 163.8427 -267630.1196 -222215.3920 163.8427 -6017.5039 -3087.0006 921491.4634 -6017.5039 -3087.0006
ENERGY: 142 21702.7399 18860.4296 5732.9228 192.6003 -332879.0277 21093.2714 0.0000 0.0000 42868.0674 -222428.9963 155.9422 -265297.0637 -222213.3920 155.9422 -5532.0376 -3029.5547 921491.4634 -5532.0376 -3029.5547
ENERGY: 143 22457.6179 19468.7634 5743.5741 193.1827 -331957.5929 21040.0377 0.0000 0.0000 40797.9948 -222256.4224 148.4119 -263054.4171 -222209.6223 148.4119 -4179.8277 -2928.5087 921491.4634 -4179.8277 -2928.5087
ENERGY: 144 21007.3339 19787.0055 5755.2166 193.9151 -331097.8392 20965.2215 0.0000 0.0000 41087.3103 -222301.8365 149.4643 -263389.1467 -222194.0941 149.4643 -2265.2406 -2825.3503 921491.4634 -2265.2406 -2825.3503
ENERGY: 145 18390.7599 19760.7600 5765.7577 194.6436 -330692.1920 20892.9233 0.0000 0.0000 43191.0818 -222496.2656 157.1173 -265687.3474 -222180.9592 157.1173 -495.5028 -2742.5238 921491.4634 -495.5028 -2742.5238
ENERGY: 146 17494.3905 19517.0963 5773.0763 195.1974 -330883.4474 20850.7304 0.0000 0.0000 44468.0627 -222584.8937 161.7626 -267052.9564 -222180.0852 161.7626 380.5832 -2698.3695 921491.4634 380.5832 -2698.3695
ENERGY: 147 19349.0816 19284.4052 5776.1299 195.3841 -331633.2792 20843.7952 0.0000 0.0000 43729.9298 -222454.5534 159.0775 -266184.4832 -222180.7856 159.0775 12.4494 -2697.6200 921491.4634 12.4494 -2697.6200
ENERGY: 148 21731.1610 19240.1452 5775.1361 195.0156 -332748.3461 20852.0477 0.0000 0.0000 42647.1433 -222307.6971 155.1386 -264954.8404 -222173.9041 155.1386 -1313.5164 -2742.2255 921491.4634 -1313.5164 -2742.2255
ENERGY: 149 22154.0982 19476.6234 5771.6403 193.9272 -333952.9657 20853.5364 0.0000 0.0000 43165.2619 -222337.8783 157.0234 -265503.1403 -222149.8011 157.0234 -2998.4813 -2814.2281 921491.4634 -2998.4813 -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 21015.8993 19956.3837 5767.3089 192.0924 -334899.3755 20845.5771 0.0000 0.0000 44606.5897 -222515.5245 162.2665 -267122.1142 -222153.2666 162.2665 -4472.9374 -2881.9211 921491.4634 -4472.9374 -2881.9211
ENERGY: 151 20656.1099 20586.9278 5763.7530 189.5631 -335303.4338 20835.7247 0.0000 0.0000 44710.6379 -222560.7175 162.6450 -267271.3554 -222155.1379 162.6450 -5407.8406 -2907.6331 921491.4634 -5407.8406 -2907.6331
ENERGY: 152 21757.0222 21203.4204 5761.8055 186.4838 -335072.1085 20820.7501 0.0000 0.0000 42914.6705 -222427.9561 156.1118 -265342.6266 -222175.0513 156.1118 -5552.0270 -2878.0876 921491.4634 -5552.0270 -2878.0876
ENERGY: 153 22396.4536 21618.6023 5761.5688 183.0547 -334307.6857 20787.1624 0.0000 0.0000 41296.2810 -222264.5629 150.2245 -263560.8439 -222152.0202 150.2245 -4765.4775 -2800.4121 921491.4634 -4765.4775 -2800.4121
ENERGY: 154 20952.1343 21640.3347 5761.9239 179.5647 -333344.9133 20735.3659 0.0000 0.0000 41746.1292 -222329.4606 151.8609 -264075.5898 -222148.7913 151.8609 -3178.1873 -2707.3606 921491.4634 -3178.1873 -2707.3606
ENERGY: 155 18734.5491 21249.5940 5761.4992 176.3183 -332564.0953 20691.4723 0.0000 0.0000 43448.4574 -222502.2049 158.0535 -265950.6623 -222145.9852 158.0535 -1408.3064 -2623.9032 921491.4634 -1408.3064 -2623.9032
ENERGY: 156 18312.4484 20599.9073 5758.8570 173.6449 -332218.9145 20684.3829 0.0000 0.0000 44137.5522 -222552.1217 160.5603 -266689.6740 -222166.8047 160.5603 -219.5097 -2571.5313 921491.4634 -219.5097 -2571.5313
ENERGY: 157 20043.0838 19943.2664 5753.0946 171.8900 -332363.0657 20715.7864 0.0000 0.0000 43325.6934 -222410.2509 157.6070 -265735.9443 -222155.5008 157.6070 -38.8545 -2554.7665 921491.4634 -38.8545 -2554.7665
ENERGY: 158 21695.0847 19425.3238 5743.5666 171.3409 -332829.8099 20761.5805 0.0000 0.0000 42713.6820 -222319.2314 155.3806 -265032.9134 -222157.3219 155.3806 -715.5937 -2586.7969 921491.4634 -715.5937 -2586.7969
ENERGY: 159 21695.6536 19084.6408 5730.9315 172.1899 -333376.4003 20800.7929 0.0000 0.0000 43483.6004 -222408.5912 158.1814 -265892.1916 -222160.0968 158.1814 -1882.1014 -2660.7875 921491.4634 -1882.1014 -2660.7875
TIMING: 160 CPU: 76.774, 0.471891/step Wall: 76.774, 0.471891/step, 0.0445675 hours remaining, 3219.808594 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 18859.3044 5717.0749 174.4916 -333735.9153 20833.5471 0.0000 0.0000 44515.8596 -222542.3534 161.9365 -267058.2131 -222175.6787 161.9365 -3202.8705 -2752.7604 921491.4634 -3202.8705 -2752.7604
ENERGY: 161 21561.6001 18685.5958 5704.9781 178.2042 -333710.7595 20865.7132 0.0000 0.0000 44220.7113 -222493.9568 160.8628 -266714.6681 -222160.9739 160.8628 -4385.1101 -2823.4851 921491.4634 -4385.1101 -2823.4851
ENERGY: 162 22512.8124 18508.1491 5697.2826 183.0024 -333202.6494 20887.8856 0.0000 0.0000 43070.6067 -222342.9106 156.6790 -265413.5173 -222161.4908 156.6790 -5004.1553 -2859.8870 921491.4634 -5004.1553 -2859.8870
ENERGY: 163 21937.9851 18346.8655 5696.1509 188.4544 -332368.8222 20884.6195 0.0000 0.0000 43005.6961 -222309.0506 156.4429 -265314.7467 -222160.7802 156.4429 -4776.8218 -2868.7270 921491.4634 -4776.8218 -2868.7270
ENERGY: 164 19652.8065 18261.0399 5702.5306 194.0206 -331567.4467 20861.9109 0.0000 0.0000 44426.5344 -222468.6038 161.6115 -266895.1383 -222170.9034 161.6115 -3836.1731 -2870.4449 921491.4634 -3836.1731 -2870.4449
ENERGY: 165 18074.0951 18343.8150 5716.1638 199.2019 -331183.0465 20849.6742 0.0000 0.0000 45425.8564 -222574.2401 165.2468 -268000.0964 -222153.1698 165.2468 -2737.5185 -2867.1446 921491.4634 -2737.5185 -2867.1446
ENERGY: 166 18979.7069 18650.1655 5734.9735 203.3281 -331407.1003 20870.8939 0.0000 0.0000 44483.6889 -222484.3435 161.8194 -266968.0324 -222151.2327 161.8194 -1964.3636 -2870.3839 921491.4634 -1964.3636 -2870.3839
ENERGY: 167 21026.8307 19216.2869 5755.9248 205.8794 -332212.1862 20917.6388 0.0000 0.0000 42775.8062 -222313.8195 155.6066 -265089.6257 -222150.5298 155.6066 -1671.2500 -2889.5868 921491.4634 -1671.2500 -2889.5868
ENERGY: 168 21619.4182 19999.6891 5775.3367 206.4584 -333382.4929 20963.4338 0.0000 0.0000 42492.3350 -222325.8217 154.5754 -264818.1567 -222149.7708 154.5754 -1735.9906 -2933.5976 921491.4634 -1735.9906 -2933.5976
ENERGY: 169 20648.4665 20870.4071 5789.9166 204.9287 -334596.5073 20994.5722 0.0000 0.0000 43600.1910 -222488.0252 158.6055 -266088.2162 -222133.5316 158.6055 -2095.8777 -2988.7947 921491.4634 -2095.8777 -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 20485.0013 21574.3802 5797.0542 201.1981 -335480.2503 21017.8094 0.0000 0.0000 43834.2689 -222570.5383 159.4570 -266404.8072 -222135.2421 159.4570 -2696.1967 -3030.4960 921491.4634 -2696.1967 -3030.4960
ENERGY: 171 22225.3640 21884.1727 5796.1347 195.5169 -335757.0016 21036.7487 0.0000 0.0000 42205.8540 -222413.2105 153.5333 -264619.0645 -222135.5893 153.5333 -3373.1624 -3035.3578 921491.4634 -3373.1624 -3035.3578
ENERGY: 172 23612.5240 21689.2905 5788.4217 188.3823 -335345.7507 21036.2039 0.0000 0.0000 40787.7257 -222243.2027 148.3745 -263030.9283 -222132.3043 148.3745 -3754.4377 -3004.4812 921491.4634 -3754.4377 -3004.4812
ENERGY: 173 22089.5491 21081.4671 5776.7002 180.5475 -334414.6777 21003.0505 0.0000 0.0000 41986.3986 -222296.9647 152.7350 -264283.3633 -222121.1461 152.7350 -3608.5984 -2944.3814 921491.4634 -3608.5984 -2944.3814
ENERGY: 174 18699.8472 20250.6917 5763.7521 172.7179 -333314.9341 20954.5022 0.0000 0.0000 44924.4953 -222548.9278 163.4230 -267473.4231 -222120.6679 163.4230 -3086.0086 -2871.4631 921491.4634 -3086.0086 -2871.4631
ENERGY: 175 17219.9375 19455.5735 5752.1494 165.6559 -332464.6996 20928.3118 0.0000 0.0000 46291.0145 -222652.0570 168.3940 -268943.0715 -222120.1886 168.3940 -2676.4055 -2794.4451 921491.4634 -2676.4055 -2794.4451
ENERGY: 176 19195.1039 18891.7629 5743.5896 160.0071 -332124.2130 20943.2095 0.0000 0.0000 44722.5120 -222468.0279 162.6882 -267190.5399 -222127.3371 162.6882 -2658.3222 -2727.5044 921491.4634 -2658.3222 -2727.5044
ENERGY: 177 21863.3197 18664.1734 5738.9484 156.2659 -332371.2413 20981.6518 0.0000 0.0000 42714.2624 -222252.6197 155.3827 -264966.8821 -222125.5138 155.3827 -2870.6848 -2681.8090 921491.4634 -2870.6848 -2681.8090
ENERGY: 178 21917.7901 18733.9558 5737.6245 154.5770 -332975.2976 21015.2133 0.0000 0.0000 43101.1544 -222314.9826 156.7902 -265416.1370 -222126.1323 156.7902 -2936.2258 -2665.7683 921491.4634 -2936.2258 -2665.7683
ENERGY: 179 20058.5720 19018.0838 5738.2698 154.9022 -333648.1818 21038.3004 0.0000 0.0000 45070.9164 -222569.1374 163.9556 -267640.0538 -222127.1795 163.9556 -2805.2709 -2668.3444 921491.4634 -2805.2709 -2668.3444
TIMING: 180 CPU: 86.1993, 0.471267/step Wall: 86.1993, 0.471267/step, 0.0418904 hours remaining, 3219.949219 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 19384.7962 5738.8341 156.9935 -334084.3522 21065.2916 0.0000 0.0000 45324.2214 -222643.9213 164.8771 -267968.1427 -222142.6345 164.8771 -2684.8629 -2671.3561 921491.4634 -2684.8629 -2671.3561
ENERGY: 181 22122.8093 19693.8081 5737.3498 160.4696 -334134.1965 21097.1422 0.0000 0.0000 42906.0429 -222416.5747 156.0804 -265322.6176 -222134.4683 156.0804 -2655.0377 -2656.7563 921491.4634 -2655.0377 -2656.7563
ENERGY: 182 23922.3455 19800.0771 5732.0748 164.8150 -333691.2981 21109.5294 0.0000 0.0000 40770.0179 -222192.4385 148.3101 -262962.4564 -222132.7635 148.3101 -2461.5984 -2635.7203 921491.4634 -2461.5984 -2635.7203
ENERGY: 183 22149.3485 19677.1533 5722.7616 169.5349 -332921.8736 21084.4911 0.0000 0.0000 41834.8234 -222283.7608 152.1836 -264118.5842 -222131.2591 152.1836 -1990.8045 -2626.5158 921491.4634 -1990.8045 -2626.5158
ENERGY: 184 18376.8755 19424.9915 5710.5468 174.1844 -332181.9082 21042.4479 0.0000 0.0000 44880.5527 -222572.3093 163.2631 -267452.8620 -222144.6144 163.2631 -1576.6176 -2645.2274 921491.4634 -1576.6176 -2645.2274
ENERGY: 185 16957.7744 19234.6873 5697.7241 178.4155 -331895.6964 21023.9443 0.0000 0.0000 46149.4987 -222653.6520 167.8792 -268803.1507 -222128.1658 167.8792 -1752.9884 -2679.2078 921491.4634 -1752.9884 -2679.2078
ENERGY: 186 19266.0406 19234.9572 5686.4352 181.9571 -332240.0941 21043.7459 0.0000 0.0000 44391.5886 -222435.3694 161.4844 -266826.9580 -222129.2890 161.4844 -2596.4734 -2731.4264 921491.4634 -2596.4734 -2731.4264
ENERGY: 187 22073.2968 19471.4304 5678.7398 184.6336 -333156.1131 21076.9265 0.0000 0.0000 42449.0055 -222222.0803 154.4178 -264671.0859 -222130.9082 154.4178 -3641.8538 -2802.0867 921491.4634 -3641.8538 -2802.0867
ENERGY: 188 22101.1831 19886.6774 5676.0120 186.3502 -334382.7613 21093.9045 0.0000 0.0000 43113.1615 -222325.4726 156.8338 -265438.6341 -222135.3907 156.8338 -4316.2656 -2887.0591 921491.4634 -4316.2656 -2887.0591
ENERGY: 189 20394.2462 20391.8603 5678.8863 187.1154 -335558.5041 21096.5840 0.0000 0.0000 45245.6388 -222564.1731 164.5912 -267809.8119 -222116.4323 164.5912 -4451.6371 -2950.0786 921491.4634 -4451.6371 -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 20848.4449 5686.3597 187.0164 -336318.7431 21106.5487 0.0000 0.0000 45533.2635 -222615.0374 165.6375 -268148.3008 -222116.1589 165.6375 -4141.9210 -2962.8209 921491.4634 -4141.9210 -2962.8209
ENERGY: 191 22534.8504 21157.2826 5696.5257 186.2614 -336419.5248 21124.8644 0.0000 0.0000 43330.7337 -222389.0066 157.6253 -265719.7403 -222114.1140 157.6253 -3471.5975 -2915.5481 921491.4634 -3471.5975 -2915.5481
ENERGY: 192 23768.4829 21244.3747 5706.8010 185.1520 -335814.4789 21125.1404 0.0000 0.0000 41560.2538 -222224.2741 151.1848 -263784.5278 -222108.6417 151.1848 -2412.4653 -2830.7902 921491.4634 -2412.4653 -2830.7902
ENERGY: 193 21710.8593 21097.1072 5714.9848 184.0569 -334711.3255 21092.9042 0.0000 0.0000 42578.8349 -222332.5782 154.8901 -264911.4131 -222093.8902 154.8901 -1181.4692 -2735.1545 921491.4634 -1181.4692 -2735.1545
ENERGY: 194 18383.3648 20711.5281 5719.3482 183.2863 -333492.4629 21054.1040 0.0000 0.0000 44867.8136 -222573.0179 163.2168 -267440.8315 -222092.1688 163.2168 -314.8314 -2651.4481 921491.4634 -314.8314 -2651.4481
ENERGY: 195 17581.7011 20169.9815 5719.7968 183.0839 -332603.8307 21048.2209 0.0000 0.0000 45307.7485 -222593.2980 164.8171 -267901.0464 -222091.6061 164.8171 -398.0878 -2592.7755 921491.4634 -398.0878 -2592.7755
ENERGY: 196 19755.8663 19594.9319 5717.4229 183.5644 -332319.6951 21082.8579 0.0000 0.0000 43603.6155 -222381.4363 158.6180 -265985.0517 -222096.3129 158.6180 -1480.5941 -2574.8092 921491.4634 -1480.5941 -2574.8092
ENERGY: 197 21700.3671 19122.7579 5714.1451 184.7200 -332668.2731 21129.4588 0.0000 0.0000 42574.3654 -222242.4589 154.8738 -264816.8243 -222086.7181 154.8738 -3040.7439 -2596.5494 921491.4634 -3040.7439 -2596.5494
ENERGY: 198 21224.0061 18800.3004 5711.3574 186.3640 -333385.4997 21161.1533 0.0000 0.0000 43911.2864 -222391.0322 159.7372 -266302.3186 -222090.4393 159.7372 -4381.6810 -2646.7679 921491.4634 -4381.6810 -2646.7679
ENERGY: 199 20113.4047 18634.4038 5710.3429 188.2374 -334151.8586 21182.1777 0.0000 0.0000 45722.9589 -222600.3332 166.3276 -268323.2920 -222093.2752 166.3276 -5152.2285 -2691.5412 921491.4634 -5152.2285 -2691.5412
LDB: ============= START OF LOAD BALANCING ============== 98.4301
LDB: Largest compute 200 load 0.425730 is 1.2% of average load 36.598288
LDB: Average compute 0.051285 is 0.1% of average load 36.598288
LDB: TIME 98.4321 LOAD: AVG 36.5983 MAX 37.7345 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.29 MB
LDB: TIME 98.4341 LOAD: AVG 36.5983 MAX 37.5181 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.29 MB
LDB: ============== END OF LOAD BALANCING =============== 98.436
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.4391
Info: Initial time: 4 CPUs 0.471867 s/step 5.46142 days/ns 3221.53 MB memory
TIMING: 200 CPU: 95.6303, 0.471551/step Wall: 95.6303, 0.471551/step, 0.0392959 hours remaining, 3221.527344 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 18595.6348 5711.8747 190.0258 -334670.2809 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 23380.1028 18674.3332 5716.2802 191.4189 -334751.7129 21239.1340 0.0000 0.0000 43222.4694 -222327.9743 157.2315 -265550.4438 -222100.1079 157.2315 -4546.2003 -2661.1900 921491.4634 -4546.2003 -2661.1900
ENERGY: 202 23622.8115 18850.8449 5722.5980 192.1474 -334305.3004 21243.2752 0.0000 0.0000 42432.5587 -222241.0648 154.3580 -264673.6235 -222096.8292 154.3580 -3005.0517 -2588.0013 921491.4634 -3005.0517 -2588.0013
ENERGY: 203 20743.8944 19130.0390 5729.2400 192.0764 -333501.9372 21215.8254 0.0000 0.0000 44059.6985 -222431.1635 160.2771 -266490.8620 -222093.6428 160.2771 -1046.8256 -2512.4435 921491.4634 -1046.8256 -2512.4435
ENERGY: 204 17862.6123 19486.9557 5734.1463 191.2124 -332722.2200 21188.8403 0.0000 0.0000 45629.4719 -222628.9812 165.9875 -268258.4530 -222116.7004 165.9875 452.9933 -2462.2929 921491.4634 452.9933 -2462.2929
ENERGY: 205 18189.0791 19868.9415 5735.7153 189.6741 -332398.2553 21197.9186 0.0000 0.0000 44690.7148 -222526.2119 162.5725 -267216.9267 -222099.8063 162.5725 731.8534 -2447.6353 921491.4634 731.8534 -2447.6353
ENERGY: 206 20668.8902 20170.9987 5732.9811 187.6404 -332716.3437 21241.8391 0.0000 0.0000 42439.0583 -222274.9359 154.3816 -264713.9942 -222100.3399 154.3816 -230.6570 -2488.2937 921491.4634 -230.6570 -2488.2937
ENERGY: 207 21693.8033 20338.2891 5726.5434 185.3060 -333603.9794 21289.9001 0.0000 0.0000 42143.6913 -222226.4461 153.3072 -264370.1374 -222103.0934 153.3072 -1896.3480 -2585.9683 921491.4634 -1896.3480 -2585.9683
ENERGY: 208 20293.2703 20371.8904 5718.1572 182.8654 -334789.2381 21322.2410 0.0000 0.0000 44428.6269 -222472.1869 161.6191 -266900.8138 -222122.6318 161.6191 -3669.0644 -2719.7953 921491.4634 -3669.0644 -2719.7953
ENERGY: 209 19428.8170 20325.0059 5710.3389 180.5135 -335910.2416 21349.5044 0.0000 0.0000 46273.6800 -222642.3819 168.3309 -268916.0620 -222106.7904 168.3309 -5197.7275 -2836.6307 921491.4634 -5197.7275 -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 21385.1734 20194.2569 5705.3139 178.4614 -336615.7770 21385.1096 0.0000 0.0000 45251.4334 -222516.0286 164.6123 -267767.4619 -222108.2020 164.6123 -6091.3663 -2896.2628 921491.4634 -6091.3663 -2896.2628
ENERGY: 211 24099.1927 19985.8632 5704.9373 176.9105 -336667.8929 21415.1477 0.0000 0.0000 43031.7284 -222254.1132 156.5376 -265285.8416 -222106.8545 156.5376 -5900.2977 -2885.1011 921491.4634 -5900.2977 -2885.1011
ENERGY: 212 23739.2708 19730.8222 5710.0295 176.0352 -336013.6223 21412.5983 0.0000 0.0000 42995.1637 -222249.7026 156.4046 -265244.8663 -222104.2319 156.4046 -4424.1000 -2820.3210 921491.4634 -4424.1000 -2820.3210
ENERGY: 213 20150.2159 19524.5248 5720.1722 175.9508 -334874.6440 21380.5552 0.0000 0.0000 45418.7804 -222504.4447 165.2210 -267923.2251 -222097.3835 165.2210 -2174.3116 -2725.0841 921491.4634 -2174.3116 -2725.0841
ENERGY: 214 17315.5528 19421.7447 5733.3059 176.6827 -333645.3933 21358.4486 0.0000 0.0000 46958.4701 -222681.1885 170.8220 -269639.6587 -222093.7407 170.8220 -143.6685 -2626.0578 921491.4634 -143.6685 -2626.0578
ENERGY: 215 18210.5055 19441.9742 5746.5772 178.1492 -332787.3320 21379.5596 0.0000 0.0000 45302.6745 -222527.8917 164.7987 -267830.5662 -222091.0447 164.7987 784.0014 -2554.0368 921491.4634 784.0014 -2554.0368
ENERGY: 216 20973.4717 19522.5060 5756.9571 180.1770 -332560.1060 21436.4836 0.0000 0.0000 42442.1787 -222248.3319 154.3930 -264690.5105 -222073.6157 154.3930 420.9900 -2541.5428 921491.4634 420.9900 -2541.5428
ENERGY: 217 21778.3868 19581.4819 5762.2416 182.5517 -333010.6757 21497.2706 0.0000 0.0000 41983.6749 -222225.0683 152.7251 -264208.7432 -222064.4465 152.7251 -882.1700 -2598.7243 921491.4634 -882.1700 -2598.7243
ENERGY: 218 20165.9157 19540.0890 5761.2415 184.9927 -333856.1147 21546.6561 0.0000 0.0000 44178.6835 -222478.5361 160.7099 -266657.2197 -222068.8156 160.7099 -2628.0653 -2703.9746 921491.4634 -2628.0653 -2703.9746
ENERGY: 219 19429.8640 19413.3931 5754.3577 187.2447 -334778.0708 21596.8809 0.0000 0.0000 45751.9297 -222644.4008 166.4329 -268396.3305 -222073.1720 166.4329 -4457.7332 -2810.5236 921491.4634 -4457.7332 -2810.5236
TIMING: 220 CPU: 105.041, 0.470532/step Wall: 105.041, 0.470532/step, 0.0365969 hours remaining, 3221.527344 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 19260.1136 5743.1672 189.1021 -335473.8430 21655.3184 0.0000 0.0000 44539.5739 -222505.6535 162.0227 -267045.2274 -222092.6289 162.0227 -5898.3510 -2876.6576 921491.4634 -5898.3510 -2876.6576
ENERGY: 221 24234.7390 19146.8279 5730.1601 190.4777 -335718.7273 21699.4245 0.0000 0.0000 42467.0188 -222250.0793 154.4833 -264717.0981 -222077.7835 154.4833 -6342.7095 -2884.3551 921491.4634 -6342.7095 -2884.3551
ENERGY: 222 23735.1223 19085.7309 5717.7679 191.2894 -335388.9912 21700.3077 0.0000 0.0000 42702.0388 -222256.7343 155.3383 -264958.7731 -222075.6638 155.3383 -5368.7276 -2838.7016 921491.4634 -5368.7276 -2838.7016
ENERGY: 223 20286.4335 19110.8427 5708.3528 191.5579 -334633.3912 21665.5243 0.0000 0.0000 45168.7532 -222501.9270 164.3115 -267670.6801 -222072.2457 164.3115 -3322.8074 -2753.9474 921491.4634 -3322.8074 -2753.9474
ENERGY: 224 17721.9817 19276.3018 5703.4615 191.3517 -333831.1559 21637.4893 0.0000 0.0000 46650.8781 -222649.6918 169.7031 -269300.5698 -222098.2847 169.7031 -1151.0968 -2650.6854 921491.4634 -1151.0968 -2650.6854
ENERGY: 225 18451.5608 19639.7350 5703.5482 190.8347 -333424.4649 21647.4589 0.0000 0.0000 45301.5805 -222489.7469 164.7947 -267791.3274 -222079.9380 164.7947 226.2573 -2563.9719 921491.4634 226.2573 -2563.9719
ENERGY: 226 20569.7733 20147.6376 5707.2430 190.0457 -333606.5696 21686.9381 0.0000 0.0000 43034.1677 -222270.7644 156.5465 -265304.9321 -222078.6804 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323
ENERGY: 227 21011.1677 20670.4533 5712.3895 189.0770 -334317.7222 21728.2284 0.0000 0.0000 42721.7943 -222284.6120 155.4101 -265006.4063 -222080.2098 155.4101 -104.6491 -2553.6074 921491.4634 -104.6491 -2553.6074
ENERGY: 228 19866.2929 21035.8345 5716.6482 188.0081 -335312.4268 21761.2924 0.0000 0.0000 44242.5384 -222501.8124 160.9422 -266744.3508 -222102.7893 160.9422 -1440.0183 -2625.9673 921491.4634 -1440.0183 -2625.9673
ENERGY: 229 19874.0812 21137.5588 5718.5477 187.0043 -336264.4468 21796.8120 0.0000 0.0000 44976.5836 -222573.8591 163.6124 -267550.4427 -222086.0490 163.6124 -3234.4608 -2710.7215 921491.4634 -3234.4608 -2710.7215
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 20926.2538 5717.1889 185.9786 -336838.6564 21834.6451 0.0000 0.0000 43751.0551 -222424.2894 159.1543 -266175.3445 -222088.6909 159.1543 -4902.3779 -2766.0557 921491.4634 -4902.3779 -2766.0557
ENERGY: 231 23806.6616 20470.3273 5713.0793 184.9073 -336794.0750 21849.7234 0.0000 0.0000 42506.4013 -222262.9747 154.6266 -264769.3761 -222089.4822 154.6266 -5730.6841 -2773.7615 921491.4634 -5730.6841 -2773.7615
ENERGY: 232 22812.6530 19886.6601 5707.7133 183.7520 -336072.1013 21820.0136 0.0000 0.0000 43315.5692 -222345.7402 157.5701 -265661.3094 -222098.2755 157.5701 -5301.5935 -2731.4985 921491.4634 -5301.5935 -2731.4985
ENERGY: 233 20035.6403 19318.2042 5703.4910 182.6157 -334889.2829 21760.7376 0.0000 0.0000 45350.0987 -222538.4953 164.9712 -267888.5941 -222089.6822 164.9712 -3899.2115 -2646.7386 921491.4634 -3899.2115 -2646.7386
ENERGY: 234 18553.6064 18856.0074 5702.3325 181.3395 -333642.4871 21712.9299 0.0000 0.0000 46049.0873 -222587.1840 167.5139 -268636.2713 -222086.3330 167.5139 -2187.7192 -2534.9736 921491.4634 -2187.7192 -2534.9736
ENERGY: 235 19419.0964 18603.4159 5705.8180 179.9133 -332789.1748 21702.6096 0.0000 0.0000 44750.4958 -222427.8258 162.7900 -267178.3216 -222083.1204 162.7900 -820.1736 -2429.4348 921491.4634 -820.1736 -2429.4348
ENERGY: 236 20566.0778 18629.0999 5714.2865 178.3391 -332585.8845 21721.5012 0.0000 0.0000 43477.4013 -222299.1786 158.1588 -265776.5799 -222073.0118 158.1588 -108.6483 -2371.7043 921491.4634 -108.6483 -2371.7043
ENERGY: 237 20196.0059 18940.2030 5726.8243 176.7459 -333068.3184 21749.0157 0.0000 0.0000 43898.3779 -222381.1458 159.6902 -266279.5237 -222063.3604 159.6902 -172.1589 -2373.2011 921491.4634 -172.1589 -2373.2011
ENERGY: 238 19419.4413 19404.0883 5740.6977 175.0128 -333964.3150 21778.9043 0.0000 0.0000 44901.2437 -222544.9269 163.3384 -267446.1705 -222065.9777 163.3384 -987.6014 -2425.5309 921491.4634 -987.6014 -2425.5309
ENERGY: 239 20428.8615 19846.5440 5752.8836 173.1946 -334966.8375 21816.7509 0.0000 0.0000 44416.4634 -222532.1396 161.5749 -266948.6030 -222068.9824 161.5749 -2385.1781 -2499.0795 921491.4634 -2385.1781 -2499.0795
TIMING: 240 CPU: 114.444, 0.47015/step Wall: 114.444, 0.47015/step, 0.0339553 hours remaining, 3221.527344 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 20119.9135 5760.6909 171.4213 -335766.3623 21854.4253 0.0000 0.0000 42641.4775 -222357.3919 155.1180 -264998.8694 -222074.0952 155.1180 -3844.9084 -2568.3896 921491.4634 -3844.9084 -2568.3896
ENERGY: 241 23920.0052 20195.4874 5762.7124 169.9828 -336129.3249 21865.1032 0.0000 0.0000 41957.8934 -222258.1406 152.6313 -264216.0340 -222063.9158 152.6313 -4724.4490 -2616.3453 921491.4634 -4724.4490 -2616.3453
ENERGY: 242 22110.7715 20111.8210 5758.5348 169.0441 -335904.8194 21831.0567 0.0000 0.0000 43526.8718 -222396.7195 158.3388 -265923.5913 -222063.5735 158.3388 -4623.1687 -2633.0913 921491.4634 -4623.1687 -2633.0913
ENERGY: 243 19462.3618 19969.6447 5749.3614 168.8705 -335233.7066 21770.4748 0.0000 0.0000 45537.0689 -222575.9245 165.6513 -268112.9934 -222061.6673 165.6513 -3760.4504 -2614.6992 921491.4634 -3760.4504 -2614.6992
ENERGY: 244 18822.2462 19849.3936 5737.4544 169.6534 -334482.6010 21720.5676 0.0000 0.0000 45629.1663 -222554.1195 165.9864 -268183.2857 -222078.7771 165.9864 -2667.7298 -2573.2150 921491.4634 -2667.7298 -2573.2150
ENERGY: 245 20148.2368 19811.7600 5725.7784 171.4559 -334087.5947 21701.2470 0.0000 0.0000 44168.5248 -222360.5918 160.6730 -266529.1166 -222068.6366 160.6730 -1771.6901 -2533.5455 921491.4634 -1771.6901 -2533.5455
ENERGY: 246 20878.5482 19853.7025 5716.8932 174.1558 -334213.1207 21705.0850 0.0000 0.0000 43600.4182 -222284.3178 158.6063 -265884.7360 -222067.4296 158.6063 -1173.7931 -2523.3912 921491.4634 -1173.7931 -2523.3912
ENERGY: 247 19868.5287 19979.6440 5712.7400 177.5412 -334802.1844 21719.8454 0.0000 0.0000 44912.1912 -222431.6937 163.3782 -267343.8849 -222068.1394 163.3782 -983.0002 -2552.5931 921491.4634 -983.0002 -2552.5931
ENERGY: 248 19035.4925 20164.4297 5713.8450 181.3144 -335623.1354 21746.4310 0.0000 0.0000 46185.9363 -222595.6866 168.0117 -268781.6229 -222090.3127 168.0117 -1359.1248 -2608.3066 921491.4634 -1359.1248 -2608.3066
ENERGY: 249 20484.3304 20353.6193 5719.1623 185.0800 -336433.0067 21788.9033 0.0000 0.0000 45370.8153 -222531.0960 165.0466 -267901.9113 -222082.9712 165.0466 -2308.0287 -2671.2386 921491.4634 -2308.0287 -2671.2386
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 250 23155.2056 20422.5256 5726.1009 188.5682 -336907.4409 21832.9289 0.0000 0.0000 43252.1660 -222329.9458 157.3395 -265582.1117 -222084.2879 157.3395 -3365.2095 -2722.3879 921491.4634 -3365.2095 -2722.3879
ENERGY: 251 24002.1398 20302.5995 5731.6573 191.5295 -336816.8447 21849.8673 0.0000 0.0000 42475.2392 -222263.8121 154.5132 -264739.0513 -222084.8990 154.5132 -3958.0338 -2753.0723 921491.4634 -3958.0338 -2753.0723
ENERGY: 252 21994.9041 20013.1598 5733.2541 193.8023 -336093.2676 21826.9295 0.0000 0.0000 43905.3721 -222425.8458 159.7157 -266331.2179 -222091.3307 159.7157 -3843.4680 -2758.0338 921491.4634 -3843.4680 -2758.0338
ENERGY: 253 19499.8635 19667.1121 5729.5496 195.2411 -334977.1806 21784.0536 0.0000 0.0000 45520.0194 -222581.3413 165.5893 -268101.3607 -222082.7207 165.5893 -3300.1272 -2735.8132 921491.4634 -3300.1272 -2735.8132
ENERGY: 254 19073.0880 19348.2295 5720.5008 195.9622 -333839.8798 21752.6524 0.0000 0.0000 45220.9197 -222528.5273 164.5013 -267749.4470 -222080.4688 164.5013 -2707.1336 -2696.1701 921491.4634 -2707.1336 -2696.1701
ENERGY: 255 20324.2311 19109.4101 5707.6062 196.0621 -333099.9234 21746.1515 0.0000 0.0000 43667.4213 -222349.0412 158.8501 -266016.4625 -222078.3977 158.8501 -2282.5425 -2662.7814 921491.4634 -2282.5425 -2662.7814
ENERGY: 256 20899.4411 18950.9577 5693.4518 195.6570 -332975.5973 21757.6847 0.0000 0.0000 43181.1612 -222297.2438 157.0812 -265478.4050 -222071.2740 157.0812 -2042.2410 -2664.5199 921491.4634 -2042.2410 -2664.5199
ENERGY: 257 20029.5654 18878.1873 5681.1759 194.7976 -333481.0040 21780.2419 0.0000 0.0000 44488.5468 -222428.4891 161.8371 -266917.0359 -222060.1684 161.8371 -2035.5363 -2692.1442 921491.4634 -2035.5363 -2692.1442
ENERGY: 258 19453.5866 18882.0667 5673.2911 193.6684 -334373.1545 21817.5077 0.0000 0.0000 45796.2578 -222556.7762 166.5942 -268353.0341 -222062.0608 166.5942 -2331.2329 -2737.1920 921491.4634 -2331.2329 -2737.1920
ENERGY: 259 20717.7707 18984.1030 5671.3007 192.3773 -335369.5278 21871.0066 0.0000 0.0000 45431.1555 -222501.8139 165.2661 -267932.9694 -222063.7307 165.2661 -2890.3671 -2780.4961 921491.4634 -2890.3671 -2780.4961
TIMING: 260 CPU: 123.836, 0.469581/step Wall: 123.836, 0.469581/step, 0.0313054 hours remaining, 3221.832031 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 260 22744.9542 19188.2463 5675.1875 191.0393 -336169.7729 21924.7893 0.0000 0.0000 44083.4304 -222362.1257 160.3634 -266445.5562 -222069.6814 160.3634 -3407.4793 -2810.9878 921491.4634 -3407.4793 -2810.9878
ENERGY: 261 23215.5572 19485.4656 5683.6413 189.7700 -336523.9799 21953.3902 0.0000 0.0000 43676.0232 -222320.1324 158.8814 -265996.1556 -222052.8237 158.8814 -3555.3693 -2822.8648 921491.4634 -3555.3693 -2822.8648
ENERGY: 262 21606.2722 19814.6778 5694.0656 188.7122 -336291.7858 21947.6074 0.0000 0.0000 44601.6345 -222438.8161 162.2485 -267040.4506 -222052.4324 162.2485 -3214.7559 -2810.4637 921491.4634 -3214.7559 -2810.4637
ENERGY: 263 19781.1226 20140.5623 5703.8103 187.9445 -335614.9712 21924.4740 0.0000 0.0000 45349.7770 -222527.2805 164.9700 -267877.0575 -222051.1548 164.9700 -2647.8113 -2773.3903 921491.4634 -2647.8113 -2773.3903
ENERGY: 264 19385.2258 20436.4306 5710.6950 187.5052 -334855.9511 21907.7772 0.0000 0.0000 44751.4783 -222476.8389 162.7936 -267228.3172 -222069.1984 162.7936 -2191.1925 -2723.5293 921491.4634 -2191.1925 -2723.5293
ENERGY: 265 19946.8415 20681.9926 5713.6241 187.4392 -334395.6632 21906.0163 0.0000 0.0000 43607.6373 -222352.1121 158.6326 -265959.7494 -222054.3372 158.6326 -2038.0573 -2683.6034 921491.4634 -2038.0573 -2683.6034
ENERGY: 266 20048.7900 20788.8701 5712.1327 187.6137 -334399.4578 21914.4805 0.0000 0.0000 43399.3795 -222348.1913 157.8750 -265747.5708 -222054.3635 157.8750 -2130.7242 -2664.5956 921491.4634 -2130.7242 -2664.5956
ENERGY: 267 19648.0906 20691.2678 5707.0583 187.8501 -334831.4856 21930.8374 0.0000 0.0000 44220.2167 -222446.1646 160.8610 -266666.3814 -222055.6585 160.8610 -2435.4236 -2662.6783 921491.4634 -2435.4236 -2662.6783
ENERGY: 268 19962.9160 20375.7515 5700.1930 187.9286 -335513.7449 21959.1257 0.0000 0.0000 44823.5376 -222504.2924 163.0557 -267327.8300 -222075.9875 163.0557 -2903.2126 -2658.6181 921491.4634 -2903.2126 -2658.6181
ENERGY: 269 21396.7812 19927.1702 5694.0390 187.7639 -336221.0661 21997.2161 0.0000 0.0000 44586.5098 -222431.5858 162.1935 -267018.0956 -222066.1973 162.1935 -3401.4129 -2647.2949 921491.4634 -3401.4129 -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 22620.1932 19450.9167 5690.3173 187.1618 -336650.6773 22028.8071 0.0000 0.0000 44308.0074 -222365.2738 161.1804 -266673.2812 -222067.0434 161.1804 -3583.3633 -2617.7583 921491.4634 -3583.3633 -2617.7583
ENERGY: 271 22345.5822 19078.8065 5690.0209 186.1610 -336571.7890 22035.2501 0.0000 0.0000 44829.4471 -222406.5211 163.0772 -267235.9683 -222066.8386 163.0772 -3261.2173 -2569.2622 921491.4634 -3261.2173 -2569.2622
ENERGY: 272 21021.5583 18896.0661 5692.8269 184.9335 -335921.4613 22015.0580 0.0000 0.0000 45607.7076 -222503.3110 165.9083 -268111.0186 -222081.1572 165.9083 -2551.9682 -2501.8805 921491.4634 -2551.9682 -2501.8805
ENERGY: 273 20123.2134 18932.9080 5697.5118 183.8526 -334925.7011 21985.5296 0.0000 0.0000 45502.7161 -222499.9695 165.5264 -268002.6857 -222069.0459 165.5264 -1837.1974 -2434.6760 921491.4634 -1837.1974 -2434.6760
ENERGY: 274 20074.7415 19121.4862 5701.6806 183.0070 -333931.6257 21965.2977 0.0000 0.0000 44478.5176 -222406.8952 161.8006 -266885.4128 -222066.8028 161.8006 -1366.5212 -2384.6634 921491.4634 -1366.5212 -2384.6634
ENERGY: 275 20005.4317 19374.0680 5703.3424 182.5376 -333318.5604 21960.8299 0.0000 0.0000 43741.9683 -222350.3824 159.1213 -266092.3507 -222065.7692 159.1213 -1269.7931 -2374.8869 921491.4634 -1269.7931 -2374.8869
ENERGY: 276 19401.8502 19594.7508 5701.2547 182.4904 -333292.1283 21971.0410 0.0000 0.0000 44028.5272 -222412.2140 160.1637 -266440.7412 -222072.9395 160.1637 -1580.1301 -2417.6040 921491.4634 -1580.1301 -2417.6040
ENERGY: 277 19149.2972 19724.7160 5695.5210 182.9396 -333864.3455 21997.2387 0.0000 0.0000 44632.8112 -222481.8217 162.3619 -267114.6330 -222061.0988 162.3619 -2311.7546 -2498.0545 921491.4634 -2311.7546 -2498.0545
ENERGY: 278 20199.4577 19713.7760 5686.9122 183.6585 -334821.1005 22041.3359 0.0000 0.0000 44532.2541 -222463.7061 161.9961 -266995.9602 -222063.4131 161.9961 -3254.8158 -2593.7696 921491.4634 -3254.8158 -2593.7696
ENERGY: 279 21984.3649 19593.9431 5677.5176 184.5187 -335888.5801 22096.4199 0.0000 0.0000 43975.0880 -222376.7279 159.9693 -266351.8159 -222065.2023 159.9693 -4044.3213 -2682.8389 921491.4634 -4044.3213 -2682.8389
TIMING: 280 CPU: 133.221, 0.469257/step Wall: 133.221, 0.469257/step, 0.0286768 hours remaining, 3221.832031 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 280 22859.3230 19458.4367 5670.0026 185.3899 -336752.6633 22145.1354 0.0000 0.0000 44066.7338 -222367.6419 160.3027 -266434.3757 -222073.4247 160.3027 -4286.3893 -2748.0546 921491.4634 -4286.3893 -2748.0546
ENERGY: 281 22172.5957 19445.1183 5667.0588 186.2206 -337154.6802 22172.1192 0.0000 0.0000 45063.2422 -222448.3253 163.9277 -267511.5675 -222064.8519 163.9277 -3881.2950 -2782.5902 921491.4634 -3881.2950 -2782.5902
ENERGY: 282 20943.7896 19615.5379 5669.9796 186.8360 -336942.5032 22176.7654 0.0000 0.0000 45823.3369 -222526.2578 166.6927 -268349.5947 -222063.3316 166.6927 -2992.3269 -2779.3668 921491.4634 -2992.3269 -2779.3668
ENERGY: 283 20432.1058 19966.6614 5678.8137 187.1634 -336251.9199 22171.0648 0.0000 0.0000 45328.8519 -222487.2587 164.8939 -267816.1107 -222060.8460 164.8939 -2008.7734 -2748.2306 921491.4634 -2008.7734 -2748.2306
ENERGY: 284 20506.3997 20401.8821 5692.0830 187.1346 -335412.6296 22166.2910 0.0000 0.0000 44071.4479 -222387.3913 160.3198 -266458.8392 -222061.5539 160.3198 -1267.2790 -2712.3901 921491.4634 -1267.2790 -2712.3901
ENERGY: 285 20203.3287 20789.9628 5707.3565 186.7145 -334827.1962 22167.0166 0.0000 0.0000 43418.2629 -222354.5544 157.9437 -265772.8172 -222053.5965 157.9437 -1010.8437 -2700.0819 921491.4634 -1010.8437 -2700.0819
ENERGY: 286 19396.6310 20966.5621 5721.5031 185.8229 -334658.1146 22176.6863 0.0000 0.0000 43785.6880 -222425.2211 159.2803 -266210.9091 -222054.0581 159.2803 -1306.7503 -2717.2846 921491.4634 -1306.7503 -2717.2846
ENERGY: 287 19176.1191 20856.7822 5731.9346 184.4714 -334918.1477 22200.2910 0.0000 0.0000 44282.9436 -222485.6058 161.0892 -266768.5494 -222055.7252 161.0892 -2148.9614 -2753.3344 921491.4634 -2148.9614 -2753.3344
ENERGY: 288 20263.2088 20475.2851 5736.9557 182.7335 -335468.3147 22237.9037 0.0000 0.0000 44116.9903 -222455.2376 160.4855 -266572.2279 -222066.9053 160.4855 -3310.5881 -2790.1554 921491.4634 -3310.5881 -2790.1554
ENERGY: 289 21886.4834 19928.6978 5736.1905 180.7560 -336126.9121 22279.0690 0.0000 0.0000 43733.4511 -222382.2642 159.0903 -266115.7153 -222062.2724 159.0903 -4368.9816 -2809.8750 921491.4634 -4368.9816 -2809.8750
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 290 22615.9844 19325.5266 5730.3279 178.6973 -336571.4572 22308.2175 0.0000 0.0000 44027.4232 -222385.2803 160.1597 -266412.7035 -222063.4684 160.1597 -4815.3287 -2796.0390 921491.4634 -4815.3287 -2796.0390
ENERGY: 291 22115.7701 18802.2909 5721.4122 176.7646 -336554.3555 22315.5630 0.0000 0.0000 44963.0863 -222459.4683 163.5634 -267422.5547 -222063.1775 163.5634 -4450.6673 -2738.1108 921491.4634 -4450.6673 -2738.1108
ENERGY: 292 21262.5908 18472.4016 5712.2431 175.1751 -335987.2697 22302.8784 0.0000 0.0000 45560.3452 -222501.6355 165.7360 -268061.9808 -222072.5162 165.7360 -3435.4154 -2639.3512 921491.4634 -3435.4154 -2639.3512
ENERGY: 293 20783.4659 18411.7343 5705.7252 174.1484 -335092.9705 22279.1181 0.0000 0.0000 45283.4159 -222455.3626 164.7286 -267738.7785 -222061.5455 164.7286 -2166.7335 -2517.2544 921491.4634 -2166.7335 -2517.2544
ENERGY: 294 20398.6127 18589.6437 5703.5791 173.8101 -334179.1786 22254.0799 0.0000 0.0000 44662.2337 -222397.2194 162.4689 -267059.4531 -222058.8852 162.4689 -1006.6041 -2405.5593 921491.4634 -1006.6041 -2405.5593
ENERGY: 295 19706.6742 18924.3584 5706.2255 174.2141 -333602.5017 22236.6568 0.0000 0.0000 44449.5912 -222404.7815 161.6954 -266854.3727 -222057.5862 161.6954 -311.5567 -2335.1539 921491.4634 -311.5567 -2335.1539
ENERGY: 296 19122.8992 19301.4534 5712.5929 175.3096 -333576.4726 22236.1189 0.0000 0.0000 44573.6029 -222454.4958 162.1465 -267028.0987 -222067.3937 162.1465 -347.2084 -2322.9740 921491.4634 -347.2084 -2322.9740
ENERGY: 297 19439.7490 19641.8019 5720.7182 176.9777 -334148.9754 22258.2525 0.0000 0.0000 44466.2678 -222445.2084 161.7561 -266911.4762 -222050.8185 161.7561 -1189.5388 -2359.0875 921491.4634 -1189.5388 -2359.0875
ENERGY: 298 20578.5046 19886.6666 5727.8935 178.9488 -335137.5239 22299.1410 0.0000 0.0000 44067.5345 -222398.8349 160.3056 -266466.3694 -222053.6273 160.3056 -2519.0814 -2427.9309 921491.4634 -2519.0814 -2427.9309
ENERGY: 299 21598.9655 20050.9662 5731.9440 180.9390 -336266.8204 22346.0657 0.0000 0.0000 43977.6322 -222380.3076 159.9785 -266357.9398 -222056.3726 159.9785 -3820.1264 -2506.2687 921491.4634 -3820.1264 -2506.2687
LDB: ============= START OF LOAD BALANCING ============== 145.43
LDB: Largest compute 200 load 0.518415 is 1.1% of average load 45.727642
LDB: Average compute 0.064077 is 0.1% of average load 45.727642
LDB: TIME 145.432 LOAD: AVG 45.7276 MAX 46.991 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.03 MB
LDB: TIME 145.433 LOAD: AVG 45.7276 MAX 46.991 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3222.03 MB
LDB: TIME 145.449 LOAD: AVG 45.7276 MAX 46.2505 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.03 MB
LDB: ============== END OF LOAD BALANCING =============== 145.45
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.451
Info: Initial time: 4 CPUs 0.4696 s/step 5.43519 days/ns 3222.03 MB memory
TIMING: 300 CPU: 142.612, 0.469543/step Wall: 142.612, 0.469543/step, 0.0260857 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 300 21869.9881 20174.1891 5731.6695 182.6816 -337209.9033 22385.4780 0.0000 0.0000 44423.7997 -222442.0974 161.6016 -266865.8971 -222076.5870 161.6016 -4600.9409 -2563.6019 921491.4634 -4600.9409 -2563.6019
ENERGY: 301 21754.7697 20299.7854 5727.3852 184.0330 -337665.1002 22409.6626 0.0000 0.0000 44817.7467 -222471.7176 163.0346 -267289.4643 -222059.2470 163.0346 -4657.8463 -2584.2293 921491.4634 -4657.8463 -2584.2293
ENERGY: 302 21723.0646 20395.7908 5720.2599 184.8676 -337483.0153 22416.9292 0.0000 0.0000 44599.2671 -222442.8362 162.2399 -267042.1033 -222057.3401 162.2399 -3958.8648 -2554.2736 921491.4634 -3958.8648 -2554.2736
ENERGY: 303 21512.5326 20430.0801 5712.5286 185.2198 -336784.9551 22409.2048 0.0000 0.0000 44154.6911 -222380.6980 160.6226 -266535.3892 -222054.2089 160.6226 -2717.2718 -2487.9822 921491.4634 -2717.2718 -2487.9822
ENERGY: 304 20579.5055 20379.6044 5706.6112 185.2163 -335895.7343 22392.3087 0.0000 0.0000 44259.5533 -222392.9350 161.0041 -266652.4883 -222063.7237 161.0041 -1310.8210 -2411.5371 921491.4634 -1310.8210 -2411.5371
ENERGY: 305 19294.2488 20267.1924 5704.5649 185.0761 -335184.3675 22377.9875 0.0000 0.0000 44903.5552 -222451.7426 163.3468 -267355.2978 -222049.0630 163.3468 -285.4666 -2359.8439 921491.4634 -285.4666 -2359.8439
ENERGY: 306 18813.6234 20091.4460 5706.8791 184.8700 -334861.4712 22380.1169 0.0000 0.0000 45195.6069 -222488.9288 164.4092 -267684.5358 -222048.9453 164.4092 -34.4476 -2342.9901 921491.4634 -34.4476 -2342.9901
ENERGY: 307 19699.8291 19880.2869 5712.8835 184.6555 -334994.2778 22404.6078 0.0000 0.0000 44676.1362 -222435.8789 162.5195 -267112.0151 -222050.4564 162.5195 -686.7126 -2362.0196 921491.4634 -686.7126 -2362.0196
ENERGY: 308 21066.5788 19666.1167 5720.7563 184.4262 -335495.7174 22443.3089 0.0000 0.0000 44039.4393 -222375.0911 160.2034 -266414.5305 -222060.2282 160.2034 -1960.6042 -2406.6006 921491.4634 -1960.6042 -2406.6006
ENERGY: 309 21696.0233 19507.1878 5728.2464 184.2113 -336171.4693 22480.8020 0.0000 0.0000 44190.3407 -222384.6578 160.7523 -266574.9985 -222050.0295 160.7523 -3383.0055 -2467.8899 921491.4634 -3383.0055 -2467.8899
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 310 21508.7274 19421.0238 5732.7586 183.9063 -336693.8605 22505.8455 0.0000 0.0000 44871.0064 -222470.5924 163.2284 -267341.5989 -222052.4939 163.2284 -4424.6314 -2515.2222 921491.4634 -4424.6314 -2515.2222
ENERGY: 311 21459.6722 19421.2607 5732.5580 183.4896 -336798.7860 22515.0558 0.0000 0.0000 44986.9605 -222499.7893 163.6502 -267486.7498 -222053.3069 163.6502 -4795.7694 -2523.0992 921491.4634 -4795.7694 -2523.0992
ENERGY: 312 21894.2736 19475.0867 5727.0397 182.9545 -336390.8673 22507.7148 0.0000 0.0000 44171.5546 -222432.2433 160.6840 -266603.7980 -222064.5095 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746
ENERGY: 313 21935.6981 19529.7470 5717.1322 182.3602 -335633.4772 22483.0129 0.0000 0.0000 43439.9887 -222345.5380 158.0227 -265785.5267 -222050.9857 158.0227 -3324.4413 -2406.1159 921491.4634 -3324.4413 -2406.1159
ENERGY: 314 20774.0370 19507.1856 5704.6248 181.6523 -334801.1003 22445.5163 0.0000 0.0000 43813.5134 -222374.5708 159.3815 -266188.0842 -222048.2694 159.3815 -1862.2381 -2326.9766 921491.4634 -1862.2381 -2326.9766
ENERGY: 315 19161.1202 19408.2595 5692.2116 180.8666 -334233.4701 22410.8356 0.0000 0.0000 44907.4426 -222472.7338 163.3609 -267380.1764 -222046.1400 163.3609 -549.3941 -2270.2360 921491.4634 -549.3941 -2270.2360
ENERGY: 316 18669.4292 19303.6207 5682.5271 180.0732 -334172.3642 22398.3988 0.0000 0.0000 45428.4346 -222509.8806 165.2562 -267938.3152 -222062.0710 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059
ENERGY: 317 19739.5966 19309.4452 5677.5265 179.4130 -334705.9336 22416.0668 0.0000 0.0000 44959.2152 -222424.6702 163.5493 -267383.8854 -222046.6269 163.5493 -296.1490 -2282.4174 921491.4634 -296.1490 -2282.4174
ENERGY: 318 21109.3875 19471.3044 5677.4840 178.9393 -335675.6974 22454.1808 0.0000 0.0000 44425.4198 -222358.9818 161.6075 -266784.4015 -222048.7805 161.6075 -1378.4201 -2356.1402 921491.4634 -1378.4201 -2356.1402
ENERGY: 319 21567.4384 19787.0343 5681.4413 178.7485 -336801.6066 22496.5473 0.0000 0.0000 44691.1806 -222399.2163 162.5742 -267090.3968 -222051.9250 162.5742 -2725.8798 -2457.2025 921491.4634 -2725.8798 -2457.2025
TIMING: 320 CPU: 151.829, 0.460869/step Wall: 151.829, 0.460869/step, 0.0230435 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 320 21393.3835 20196.2691 5687.3971 178.9168 -337738.1157 22532.5474 0.0000 0.0000 45250.4874 -222499.1145 164.6088 -267749.6019 -222076.2071 164.6088 -3895.6022 -2553.5002 921491.4634 -3895.6022 -2553.5002
ENERGY: 321 21615.1672 20628.0218 5693.0806 179.5146 -338181.7100 22557.3344 0.0000 0.0000 45018.7804 -222489.8111 163.7660 -267508.5915 -222064.2788 163.7660 -4609.2359 -2621.5363 921491.4634 -4609.2359 -2621.5363
ENERGY: 322 22179.0067 20957.0456 5696.1855 180.4970 -337965.9626 22565.0701 0.0000 0.0000 43989.5239 -222398.6338 160.0218 -266388.1577 -222063.6577 160.0218 -4596.8829 -2640.5013 921491.4634 -4596.8829 -2640.5013
ENERGY: 323 21976.7003 21085.8079 5695.4506 181.8003 -337194.0742 22550.8102 0.0000 0.0000 43361.4904 -222342.0146 157.7372 -265703.5050 -222061.4465 157.7372 -3808.3605 -2616.6944 921491.4634 -3808.3605 -2616.6944
ENERGY: 324 20558.5067 20952.0212 5690.8582 183.3007 -336170.3973 22520.5739 0.0000 0.0000 43857.2501 -222407.8866 159.5406 -266265.1366 -222068.7485 159.5406 -2506.6900 -2573.6931 921491.4634 -2506.6900 -2573.6931
ENERGY: 325 19096.1752 20584.7376 5683.7433 184.8442 -335297.0512 22494.0542 0.0000 0.0000 44763.3955 -222490.1013 162.8369 -267253.4967 -222060.9515 162.8369 -1264.0246 -2529.6546 921491.4634 -1264.0246 -2529.6546
ENERGY: 326 18959.6361 20052.8003 5675.9627 186.2078 -334820.0104 22490.4167 0.0000 0.0000 44971.8223 -222483.1645 163.5951 -267454.9868 -222059.6111 163.5951 -572.2143 -2503.0559 921491.4634 -572.2143 -2503.0559
ENERGY: 327 20020.7820 19506.2794 5669.7116 187.2139 -334851.2531 22513.0144 0.0000 0.0000 44550.7426 -222403.5092 162.0634 -266954.2518 -222059.8763 162.0634 -657.4993 -2506.5014 921491.4634 -657.4993 -2506.5014
ENERGY: 328 20934.1978 19092.0092 5666.7484 187.7399 -335303.4711 22549.7451 0.0000 0.0000 44493.2357 -222379.7950 161.8542 -266873.0306 -222061.7261 161.8542 -1393.2039 -2547.3519 921491.4634 -1393.2039 -2547.3519
ENERGY: 329 21066.6664 18910.0878 5668.0553 187.7546 -335996.4127 22586.9564 0.0000 0.0000 45124.3165 -222452.5757 164.1499 -267576.8922 -222059.3368 164.1499 -2499.2291 -2610.9952 921491.4634 -2499.2291 -2610.9952
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 330 21142.6834 18933.5043 5673.1988 187.2569 -336566.3118 22617.7578 0.0000 0.0000 45495.0146 -222516.8959 165.4984 -268011.9105 -222062.1152 165.4984 -3602.9590 -2673.3213 921491.4634 -3602.9590 -2673.3213
ENERGY: 331 21864.6854 19091.0592 5680.9136 186.3262 -336735.1751 22637.2714 0.0000 0.0000 44806.2163 -222468.7031 162.9927 -267274.9194 -222063.3974 162.9927 -4373.7648 -2707.8811 921491.4634 -4373.7648 -2707.8811
ENERGY: 332 22513.8605 19292.8541 5689.3391 185.0892 -336383.5022 22636.4043 0.0000 0.0000 43697.6287 -222368.3264 158.9600 -266065.9551 -222061.8463 158.9600 -4514.5070 -2704.7031 921491.4634 -4514.5070 -2704.7031
ENERGY: 333 21854.9973 19482.7896 5696.6505 183.7309 -335681.4583 22608.9728 0.0000 0.0000 43501.2420 -222353.0751 158.2456 -265854.3171 -222052.0755 158.2456 -3943.3086 -2666.2162 921491.4634 -3943.3086 -2666.2162
ENERGY: 334 20023.4849 19603.2613 5701.0454 182.3864 -334880.5301 22564.8641 0.0000 0.0000 44357.3053 -222448.1828 161.3597 -266805.4881 -222049.6963 161.3597 -2855.3038 -2607.1877 921491.4634 -2855.3038 -2607.1877
ENERGY: 335 18726.9583 19647.0447 5701.6424 181.1975 -334325.9455 22528.7344 0.0000 0.0000 45026.6265 -222513.7417 163.7945 -267540.3682 -222047.5434 163.7945 -1753.1269 -2542.6964 921491.4634 -1753.1269 -2542.6964
ENERGY: 336 19127.9134 19639.0993 5698.6022 180.2744 -334271.7855 22519.6996 0.0000 0.0000 44649.6649 -222456.5318 162.4232 -267106.1966 -222055.6203 162.4232 -1093.5006 -2488.8702 921491.4634 -1093.5006 -2488.8702
ENERGY: 337 20420.1633 19649.7061 5693.3319 179.7347 -334824.3557 22536.4221 0.0000 0.0000 43995.5998 -222349.3978 160.0439 -266344.9976 -222040.1027 160.0439 -1064.7184 -2460.5860 921491.4634 -1064.7184 -2460.5860
ENERGY: 338 21007.5745 19722.4642 5687.5590 179.5437 -335808.8619 22564.1942 0.0000 0.0000 44285.9172 -222361.6090 161.1000 -266647.5262 -222041.5960 161.1000 -1500.9499 -2462.8576 921491.4634 -1500.9499 -2462.8576
ENERGY: 339 20742.6010 19892.4864 5683.2969 179.6501 -336924.5158 22593.0216 0.0000 0.0000 45359.3478 -222474.1121 165.0048 -267833.4599 -222043.8632 165.0048 -2199.9376 -2485.1215 921491.4634 -2199.9376 -2485.1215
TIMING: 340 CPU: 161.043, 0.460726/step Wall: 161.043, 0.460726/step, 0.0204767 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 340 20898.6067 20139.5371 5681.9995 179.9655 -337821.3677 22621.7134 0.0000 0.0000 45758.5727 -222540.9726 166.4571 -268299.5454 -222070.3954 166.4571 -2966.9709 -2503.9485 921491.4634 -2966.9709 -2503.9485
ENERGY: 341 22051.8626 20407.8962 5684.3134 180.4786 -338209.1661 22646.3196 0.0000 0.0000 44797.5818 -222440.7139 162.9613 -267238.2957 -222054.5349 162.9613 -3585.3813 -2498.5443 921491.4634 -3585.3813 -2498.5443
ENERGY: 342 22895.9212 20582.1010 5689.2420 181.0293 -337942.4470 22653.2569 0.0000 0.0000 43612.4989 -222328.3977 158.6503 -265940.8966 -222054.3604 158.6503 -3711.7546 -2460.9855 921491.4634 -3711.7546 -2460.9855
ENERGY: 343 21993.5594 20596.8905 5695.1198 181.5548 -337132.3414 22633.1271 0.0000 0.0000 43686.5574 -222345.5324 158.9197 -266032.0899 -222053.2450 158.9197 -3217.8263 -2399.3476 921491.4634 -3217.8263 -2399.3476
ENERGY: 344 19898.5078 20447.2067 5699.9573 182.0106 -336095.2673 22596.5926 0.0000 0.0000 44790.9363 -222480.0559 162.9371 -267270.9922 -222071.3578 162.9371 -2338.1160 -2329.7492 921491.4634 -2338.1160 -2329.7492
ENERGY: 345 18694.7358 20199.0882 5702.3270 182.4513 -335224.1271 22568.7534 0.0000 0.0000 45351.4659 -222525.3055 164.9762 -267876.7714 -222058.0555 164.9762 -1576.2390 -2261.7960 921491.4634 -1576.2390 -2261.7960
ENERGY: 346 19350.9889 19892.9542 5701.0894 182.7368 -334783.0718 22565.1335 0.0000 0.0000 44652.5017 -222437.6673 162.4335 -267090.1690 -222056.8256 162.4335 -1239.3022 -2211.7781 921491.4634 -1239.3022 -2211.7781
ENERGY: 347 20669.8295 19583.9410 5696.3950 182.8447 -334881.4383 22581.1980 0.0000 0.0000 43831.1326 -222336.0975 159.4456 -266167.2301 -222056.9473 159.4456 -1358.8146 -2194.9212 921491.4634 -1358.8146 -2194.9212
ENERGY: 348 21062.2470 19315.9903 5689.3479 182.7918 -335425.6668 22604.2199 0.0000 0.0000 44195.9876 -222375.0823 160.7729 -266571.0699 -222064.0951 160.7729 -1766.2767 -2218.9158 921491.4634 -1766.2767 -2218.9158
ENERGY: 349 20718.9514 19143.3231 5681.9008 182.6959 -336197.3783 22630.4373 0.0000 0.0000 45349.6294 -222490.4403 164.9695 -267840.0698 -222056.3112 164.9695 -2336.6408 -2270.6250 921491.4634 -2336.6408 -2270.6250
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3451 19066.8676 5675.7227 182.5405 -336836.8356 22661.9752 0.0000 0.0000 45710.0735 -222530.3109 166.2807 -268240.3844 -222058.0880 166.2807 -2896.5510 -2326.8868 921491.4634 -2896.5510 -2326.8868
ENERGY: 351 22235.3180 19085.8715 5672.3994 182.3762 -337072.3448 22693.2955 0.0000 0.0000 44770.4136 -222432.6707 162.8625 -267203.0843 -222058.6359 162.8625 -3254.0187 -2369.0508 921491.4634 -3254.0187 -2369.0508
ENERGY: 352 22912.9248 19180.1282 5672.7330 182.2243 -336794.7855 22708.6918 0.0000 0.0000 43795.3992 -222342.6843 159.3156 -266138.0835 -222059.3899 159.3156 -3190.0136 -2394.0290 921491.4634 -3190.0136 -2394.0290
ENERGY: 353 21825.9773 19344.0937 5676.6445 182.1014 -336147.6548 22699.4230 0.0000 0.0000 44043.1857 -222376.2292 160.2170 -266419.4149 -222047.6764 160.2170 -2709.1541 -2407.4664 921491.4634 -2709.1541 -2407.4664
ENERGY: 354 19814.0379 19544.5091 5682.7361 181.9868 -335375.1822 22676.8664 0.0000 0.0000 44983.0758 -222491.9700 163.6361 -267475.0458 -222046.2243 163.6361 -2040.9898 -2415.4742 921491.4634 -2040.9898 -2415.4742
ENERGY: 355 18879.8417 19773.7508 5689.2466 181.9196 -334823.9955 22664.4418 0.0000 0.0000 45120.2678 -222514.5272 164.1351 -267634.7950 -222044.8383 164.1351 -1600.3169 -2424.6827 921491.4634 -1600.3169 -2424.6827
ENERGY: 356 19622.4370 20015.8109 5694.4280 181.9402 -334758.7692 22674.4076 0.0000 0.0000 44153.0885 -222416.6568 160.6168 -266569.7453 -222053.0965 160.6168 -1622.0264 -2446.8267 921491.4634 -1622.0264 -2446.8267
ENERGY: 357 20687.2712 20255.1055 5697.1708 182.0215 -335288.0646 22700.2946 0.0000 0.0000 43438.0177 -222328.1834 158.0156 -265766.2011 -222042.2333 158.0156 -2061.3609 -2486.6664 921491.4634 -2061.3609 -2486.6664
ENERGY: 358 20785.4066 20424.8429 5696.9833 182.1295 -336225.9480 22730.2416 0.0000 0.0000 44019.5822 -222386.7619 160.1311 -266406.3441 -222043.9948 160.1311 -2636.8583 -2541.3594 921491.4634 -2636.8583 -2541.3594
ENERGY: 359 20493.6441 20484.4984 5694.4425 182.1894 -337270.5930 22762.0665 0.0000 0.0000 45152.8978 -222500.8543 164.2538 -267653.7521 -222046.1005 164.2538 -3161.2179 -2593.4283 921491.4634 -3161.2179 -2593.4283
TIMING: 360 CPU: 170.251, 0.460364/step Wall: 170.251, 0.460364/step, 0.0179031 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 360 21112.5812 20418.0333 5690.9152 182.1442 -338077.5506 22797.1674 0.0000 0.0000 45362.4568 -222514.2524 165.0162 -267876.7092 -222065.3876 165.0162 -3505.9503 -2622.8572 921491.4634 -3505.9503 -2622.8572
ENERGY: 361 22462.8274 20259.6925 5688.3192 181.9496 -338397.1523 22827.2218 0.0000 0.0000 44580.8521 -222396.2897 162.1729 -266977.1418 -222052.4540 162.1729 -3542.5441 -2618.5019 921491.4634 -3542.5441 -2618.5019
ENERGY: 362 22808.6000 20031.2789 5688.3204 181.6679 -338079.7609 22835.7523 0.0000 0.0000 44200.9553 -222333.1861 160.7909 -266534.1415 -222051.2757 160.7909 -3087.0695 -2583.1905 921491.4634 -3087.0695 -2583.1905
ENERGY: 363 21303.6018 19794.1187 5692.1162 181.3427 -337235.0086 22818.0649 0.0000 0.0000 45033.6628 -222412.1015 163.8201 -267445.7643 -222049.5300 163.8201 -2242.6817 -2529.7064 921491.4634 -2242.6817 -2529.7064
ENERGY: 364 19323.8973 19612.6013 5699.8913 181.0103 -336175.1995 22790.5190 0.0000 0.0000 46034.3490 -222532.9312 167.4603 -268567.2802 -222068.5917 167.4603 -1420.0425 -2476.3757 921491.4634 -1420.0425 -2476.3757
ENERGY: 365 18830.5839 19548.3419 5710.7559 180.6857 -335316.0966 22775.7828 0.0000 0.0000 45760.0889 -222509.8576 166.4626 -268269.9465 -222057.4401 166.4626 -1100.2607 -2433.4823 921491.4634 -1100.2607 -2433.4823
ENERGY: 366 19854.2638 19578.5648 5722.5903 180.3919 -334923.1927 22780.3499 0.0000 0.0000 44422.2473 -222384.7848 161.5959 -266807.0321 -222057.2776 161.5959 -1392.6927 -2417.6863 921491.4634 -1392.6927 -2417.6863
ENERGY: 367 20741.0596 19662.8834 5732.9484 180.1165 -335098.3157 22794.3492 0.0000 0.0000 43662.6187 -222324.3399 158.8326 -265986.9586 -222058.3712 158.8326 -2104.1275 -2437.9269 921491.4634 -2104.1275 -2437.9269
ENERGY: 368 20561.5938 19748.2119 5739.6691 179.8275 -335728.0876 22808.6649 0.0000 0.0000 44272.8409 -222417.2794 161.0524 -266690.1203 -222068.2913 161.0524 -2928.4888 -2487.3070 921491.4634 -2928.4888 -2487.3070
ENERGY: 369 20346.9678 19812.6205 5741.6370 179.5048 -336580.3310 22825.3356 0.0000 0.0000 45155.6311 -222518.6341 164.2638 -267674.2652 -222061.1002 164.2638 -3666.9891 -2542.4574 921491.4634 -3666.9891 -2542.4574
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3706 19815.7282 5738.6028 179.1429 -337296.0556 22846.3047 0.0000 0.0000 44920.4946 -222493.4117 163.4084 -267413.9064 -222062.2627 163.4084 -4081.4436 -2576.8190 921491.4634 -4081.4436 -2576.8190
ENERGY: 371 22799.2771 19758.4807 5731.5881 178.8004 -337606.4371 22861.3508 0.0000 0.0000 43904.8965 -222372.0435 159.7139 -266276.9399 -222061.9340 159.7139 -3956.1479 -2578.2817 921491.4634 -3956.1479 -2578.2817
ENERGY: 372 22964.3596 19665.2850 5722.4284 178.5955 -337391.7870 22854.0834 0.0000 0.0000 43672.6559 -222334.3793 158.8691 -266007.0352 -222060.3197 158.8691 -3189.3380 -2552.6173 921491.4634 -3189.3380 -2552.6173
ENERGY: 373 21253.1595 19603.3416 5713.4759 178.7080 -336784.3112 22822.4878 0.0000 0.0000 44782.9954 -222430.1430 162.9082 -267213.1384 -222050.3115 162.9082 -2037.0648 -2511.6657 921491.4634 -2037.0648 -2511.6657
ENERGY: 374 19285.9364 19613.0720 5706.5680 179.1985 -336019.1233 22785.5045 0.0000 0.0000 45912.3282 -222536.5157 167.0164 -268448.8439 -222048.2691 167.0164 -983.4306 -2469.0311 921491.4634 -983.4306 -2469.0311
ENERGY: 375 18893.7028 19735.2394 5703.0316 180.0533 -335443.7684 22766.6830 0.0000 0.0000 45660.9722 -222504.0862 166.1021 -268165.0584 -222047.0945 166.1021 -539.4861 -2439.8661 921491.4634 -539.4861 -2439.8661
ENERGY: 376 19884.0273 19962.1763 5703.2010 181.1433 -335321.8629 22772.8697 0.0000 0.0000 44434.3277 -222384.1175 161.6399 -266818.4452 -222050.5529 161.6399 -874.6223 -2439.6903 921491.4634 -874.6223 -2439.6903
ENERGY: 377 20646.4609 20251.1592 5706.5522 182.3248 -335763.5799 22794.3770 0.0000 0.0000 43848.2756 -222334.4302 159.5080 -266182.7059 -222041.4012 159.5080 -1819.5859 -2472.4986 921491.4634 -1819.5859 -2472.4986
ENERGY: 378 20473.8100 20495.6593 5711.4639 183.2952 -336584.2276 22821.5833 0.0000 0.0000 44474.7539 -222423.6621 161.7869 -266898.4160 -222044.3967 161.7869 -2972.9874 -2523.3499 921491.4634 -2972.9874 -2523.3499
ENERGY: 379 20419.4577 20623.8790 5716.2160 183.8420 -337495.6093 22854.5149 0.0000 0.0000 45185.6417 -222512.0582 164.3729 -267697.6998 -222047.0128 164.3729 -3997.4173 -2563.3073 921491.4634 -3997.4173 -2563.3073
TIMING: 380 CPU: 179.453, 0.46011/step Wall: 179.453, 0.46011/step, 0.015337 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 380 21458.1131 20605.4118 5719.3306 183.8284 -338176.3452 22892.6526 0.0000 0.0000 44833.7904 -222483.2183 163.0930 -267317.0087 -222063.6481 163.0930 -4580.2702 -2564.2102 921491.4634 -4580.2702 -2564.2102
ENERGY: 381 22824.3126 20467.0310 5720.1164 183.2929 -338395.2410 22923.6566 0.0000 0.0000 43906.3007 -222370.5309 159.7191 -266276.8317 -222053.0348 159.7191 -4470.7195 -2514.6122 921491.4634 -4470.7195 -2514.6122
ENERGY: 382 22844.1902 20220.4985 5718.3197 182.2157 -338010.6532 22930.5469 0.0000 0.0000 43766.5301 -222348.3520 159.2106 -266114.8821 -222051.0364 159.2106 -3524.7149 -2418.5489 921491.4634 -3524.7149 -2418.5489
ENERGY: 383 21263.6991 19910.9246 5714.6670 180.7420 -337128.0225 22911.2841 0.0000 0.0000 44707.9445 -222438.7612 162.6352 -267146.7058 -222048.1881 162.6352 -2023.0802 -2294.0133 921491.4634 -2023.0802 -2294.0133
ENERGY: 384 19625.4113 19596.0354 5710.5349 179.0647 -336052.0485 22884.2530 0.0000 0.0000 45539.1833 -222517.5659 165.6590 -268056.7492 -222062.0927 165.6590 -569.2380 -2166.9359 921491.4634 -569.2380 -2166.9359
ENERGY: 385 19327.8181 19356.8913 5707.7752 177.4354 -335210.6400 22871.6140 0.0000 0.0000 45299.7170 -222469.3890 164.7879 -267769.1060 -222051.0994 164.7879 215.3513 -2064.3637 921491.4634 215.3513 -2064.3637
ENERGY: 386 19981.2274 19220.9465 5707.6638 175.9385 -334865.1817 22880.7954 0.0000 0.0000 44519.8585 -222378.7516 161.9510 -266898.6102 -222051.0438 161.9510 122.6667 -2011.2429 921491.4634 122.6667 -2011.2429
ENERGY: 387 20367.2861 19202.4845 5710.9355 174.6759 -335109.8726 22905.2740 0.0000 0.0000 44377.1816 -222372.0350 161.4320 -266749.2166 -222053.0050 161.4320 -738.9587 -2019.1690 921491.4634 -738.9587 -2019.1690
ENERGY: 388 20282.3987 19280.0168 5717.2935 173.7038 -335824.1517 22938.2897 0.0000 0.0000 44972.7762 -222459.6731 163.5986 -267432.4493 -222067.4817 163.5986 -2063.8555 -2076.2821 921491.4634 -2063.8555 -2076.2821
ENERGY: 389 20685.9714 19431.2564 5725.6291 173.0778 -336772.2802 22978.5916 0.0000 0.0000 45279.3793 -222498.3745 164.7139 -267777.7539 -222059.2965 164.7139 -3501.7340 -2158.1992 921491.4634 -3501.7340 -2158.1992
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 390 21929.5052 19598.7448 5733.9032 172.7580 -337596.2511 23021.3360 0.0000 0.0000 44698.9837 -222441.0202 162.6026 -267140.0039 -222061.4795 162.6026 -4540.4923 -2229.7774 921491.4634 -4540.4923 -2229.7774
ENERGY: 391 22937.3143 19764.3496 5740.3108 172.7562 -338017.7275 23051.7297 0.0000 0.0000 43987.0072 -222364.2598 160.0126 -266351.2669 -222061.6921 160.0126 -4746.5205 -2270.9348 921491.4634 -4746.5205 -2270.9348
ENERGY: 392 22488.0357 19924.0529 5743.6080 173.0775 -337898.4685 23055.0071 0.0000 0.0000 44125.3368 -222389.3504 160.5158 -266514.6873 -222067.3168 160.5158 -3965.0286 -2276.9602 921491.4634 -3965.0286 -2276.9602
ENERGY: 393 20924.3593 20087.8868 5743.5041 173.6901 -337346.1125 23032.5725 0.0000 0.0000 44913.3818 -222470.7178 163.3825 -267384.0997 -222058.1709 163.3825 -2525.7426 -2257.0110 921491.4634 -2525.7426 -2257.0110
ENERGY: 394 19713.0844 20210.4904 5740.1181 174.4904 -336587.4365 23002.1142 0.0000 0.0000 45247.1171 -222500.0219 164.5966 -267747.1390 -222054.8628 164.5966 -988.4118 -2227.7233 921491.4634 -988.4118 -2227.7233
ENERGY: 395 19644.4019 20265.5069 5734.3764 175.3161 -335972.1482 22982.1019 0.0000 0.0000 44739.8935 -222430.5515 162.7514 -267170.4450 -222052.2373 162.7514 57.9321 -2215.1747 921491.4634 57.9321 -2215.1747
ENERGY: 396 20000.9210 20248.4507 5727.6303 175.9620 -335765.9671 22978.8838 0.0000 0.0000 44270.3050 -222363.8142 161.0432 -266634.1191 -222050.8949 161.0432 285.8964 -2246.0849 921491.4634 285.8964 -2246.0849
ENERGY: 397 19906.7784 20200.7711 5721.4919 176.2273 -336102.8179 22990.0376 0.0000 0.0000 44712.8674 -222394.6441 162.6531 -267107.5115 -222042.6599 162.6531 -376.0864 -2327.2102 921491.4634 -376.0864 -2327.2102
ENERGY: 398 19692.8116 20133.3592 5716.9814 176.0456 -336812.3383 23014.0587 0.0000 0.0000 45592.7322 -222486.3496 165.8538 -268079.0818 -222045.7222 165.8538 -1710.2238 -2443.6965 921491.4634 -1710.2238 -2443.6965
ENERGY: 399 20395.5108 20061.2891 5714.6368 175.4775 -337634.0289 23050.4588 0.0000 0.0000 45731.2027 -222505.4531 166.3575 -268236.6558 -222049.1603 166.3575 -3349.4393 -2564.3619 921491.4634 -3349.4393 -2564.3619
LDB: ============= START OF LOAD BALANCING ============== 191.501
LDB: Largest compute 230 load 0.524568 is 1.1% of average load 45.623771
LDB: Average compute 0.063913 is 0.1% of average load 45.623771
LDB: TIME 191.503 LOAD: AVG 45.6238 MAX 46.0501 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3222.03 MB
LDB: TIME 191.504 LOAD: AVG 45.6238 MAX 46.0501 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.03 MB
LDB: TIME 191.504 LOAD: AVG 45.6238 MAX 46.0501 PROXIES: TOTAL 113 MAXPE 29 MAXPATCH 1 RefineTorusLB MEM: 3222.03 MB
LDB: ============== END OF LOAD BALANCING =============== 191.504
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.505
Info: Benchmark time: 4 CPUs 0.460446 s/step 5.32923 days/ns 3222.03 MB memory
TIMING: 400 CPU: 188.66, 0.460363/step Wall: 188.66, 0.460363/step, 0.0127878 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 400 21983.9557 19981.4882 5714.2278 174.7230 -338264.6731 23090.3530 0.0000 0.0000 44890.2682 -222429.6572 163.2985 -267319.9254 -222060.6832 163.2985 -4748.6078 -2656.9998 921491.4634 -4748.6078 -2656.9998
ENERGY: 401 23053.7071 19909.1478 5715.0562 174.0724 -338477.1026 23114.9570 0.0000 0.0000 44157.6677 -222352.4944 160.6335 -266510.1622 -222050.1991 160.6335 -5384.8815 -2700.1793 921491.4634 -5384.8815 -2700.1793
ENERGY: 402 22444.0478 19835.9109 5715.8942 173.8391 -338107.6289 23109.6381 0.0000 0.0000 44436.8097 -222391.4891 161.6489 -266828.2988 -222049.2227 161.6489 -4939.3793 -2681.7024 921491.4634 -4939.3793 -2681.7024
ENERGY: 403 20784.9693 19778.4829 5715.7218 174.2695 -337239.9786 23077.8406 0.0000 0.0000 45225.5960 -222483.0985 164.5183 -267708.6946 -222046.6855 164.5183 -3613.5976 -2605.7427 921491.4634 -3613.5976 -2605.7427
ENERGY: 404 19687.5952 19735.4029 5713.8114 175.5084 -336169.1143 23038.2904 0.0000 0.0000 45313.8390 -222504.6670 164.8393 -267818.5060 -222060.2372 164.8393 -1967.0745 -2494.0438 921491.4634 -1967.0745 -2494.0438
ENERGY: 405 19798.8800 19696.7726 5710.0281 177.6162 -335317.9351 23008.3952 0.0000 0.0000 44511.4433 -222414.7998 161.9204 -266926.2430 -222047.5589 161.9204 -627.4747 -2380.7862 921491.4634 -627.4747 -2380.7862
ENERGY: 406 20210.3504 19614.0444 5704.4965 180.4779 -334953.8242 22994.4768 0.0000 0.0000 43902.7662 -222347.2121 159.7062 -266249.9782 -222046.2404 159.7062 66.0354 -2300.4795 921491.4634 66.0354 -2300.4795
ENERGY: 407 20044.4888 19493.9065 5698.1032 183.8794 -335181.5238 22996.8167 0.0000 0.0000 44376.0633 -222388.2659 161.4279 -266764.3293 -222047.0770 161.4279 -41.3219 -2272.9968 921491.4634 -41.3219 -2272.9968
ENERGY: 408 19735.8471 19387.6644 5692.2152 187.5226 -335902.8223 23017.8179 0.0000 0.0000 45394.4119 -222487.3432 165.1324 -267881.7551 -222063.5311 165.1324 -920.8281 -2294.1554 921491.4634 -920.8281 -2294.1554
ENERGY: 409 20350.1189 19376.4607 5688.4775 191.1593 -336896.6851 23057.9928 0.0000 0.0000 45733.6056 -222498.8704 166.3663 -268232.4759 -222051.6705 166.3663 -2367.4919 -2346.9323 921491.4634 -2367.4919 -2346.9323
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 410 21850.5211 19470.1803 5687.6650 194.4179 -337813.1849 23106.2035 0.0000 0.0000 45077.0712 -222427.1260 163.9780 -267504.1972 -222054.6427 163.9780 -3838.6210 -2402.0238 921491.4634 -3838.6210 -2402.0238
ENERGY: 411 22931.7999 19651.0977 5689.8741 197.0388 -338354.2247 23140.9051 0.0000 0.0000 44380.5345 -222362.9746 161.4442 -266743.5091 -222056.2115 161.4442 -4745.1589 -2436.8799 921491.4634 -4745.1589 -2436.8799
ENERGY: 412 22535.8948 19878.8222 5694.3234 198.8205 -338356.4977 23146.2941 0.0000 0.0000 44499.5082 -222402.8344 161.8770 -266902.3427 -222068.4600 161.8770 -4717.2136 -2436.3026 921491.4634 -4717.2136 -2436.3026
ENERGY: 413 21130.1415 20138.5250 5699.9334 199.7191 -337872.5322 23125.1121 0.0000 0.0000 45113.2139 -222465.8871 164.1095 -267579.1010 -222055.3455 164.1095 -3850.6267 -2398.9547 921491.4634 -3850.6267 -2398.9547
ENERGY: 414 19987.3855 20381.5508 5705.1135 199.5118 -337122.7801 23094.4563 0.0000 0.0000 45271.6524 -222483.1099 164.6858 -267754.7622 -222052.1625 164.6858 -2501.3239 -2333.9462 921491.4634 -2501.3239 -2333.9462
ENERGY: 415 19745.2665 20572.1260 5708.7452 198.1487 -336456.1977 23071.1996 0.0000 0.0000 44733.2270 -222427.4846 162.7272 -267160.7117 -222049.0348 162.7272 -1174.6450 -2266.5614 921491.4634 -1174.6450 -2266.5614
ENERGY: 416 19942.3169 20661.9897 5710.0857 195.6954 -336157.5867 23063.1719 0.0000 0.0000 44200.2848 -222384.0422 160.7885 -266584.3270 -222052.9645 160.7885 -282.7612 -2224.6896 921491.4634 -282.7612 -2224.6896
ENERGY: 417 20031.3749 20631.3211 5709.0494 192.4696 -336373.1082 23072.1102 0.0000 0.0000 44338.4618 -222398.3211 161.2911 -266736.7829 -222044.6994 161.2911 -112.4553 -2227.1698 921491.4634 -112.4553 -2227.1698
ENERGY: 418 20154.6649 20457.0910 5705.5848 188.6536 -336970.7875 23098.6730 0.0000 0.0000 44915.1422 -222450.9779 163.3889 -267366.1202 -222046.7094 163.3889 -671.8546 -2269.9920 921491.4634 -671.8546 -2269.9920
ENERGY: 419 20790.7632 20185.5525 5700.4811 184.6054 -337717.8764 23139.8026 0.0000 0.0000 45250.3101 -222466.3614 164.6082 -267716.6715 -222049.5951 164.6082 -1783.9422 -2336.6464 921491.4634 -1783.9422 -2336.6464
TIMING: 420 CPU: 197.839, 0.458937/step Wall: 197.839, 0.458937/step, 0.0101986 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 420 21812.8758 19887.3913 5695.0415 180.6770 -338321.5518 23183.0577 0.0000 0.0000 45121.9778 -222440.5306 164.1414 -267562.5084 -222061.1149 164.1414 -3051.6030 -2402.9273 921491.4634 -3051.6030 -2402.9273
ENERGY: 421 22491.6104 19639.6138 5690.9238 177.2518 -338550.3540 23210.1386 0.0000 0.0000 44931.8963 -222408.9194 163.4499 -267340.8157 -222052.6020 163.4499 -4041.3725 -2452.8635 921491.4634 -4041.3725 -2452.8635
ENERGY: 422 22275.7611 19449.5352 5688.9977 174.4058 -338225.0320 23208.5477 0.0000 0.0000 45004.7086 -222423.0759 163.7148 -267427.7845 -222052.8451 163.7148 -4363.1151 -2465.6373 921491.4634 -4363.1151 -2465.6373
ENERGY: 423 21418.8983 19324.4276 5689.6737 172.2145 -337416.8962 23180.6041 0.0000 0.0000 45183.9715 -222447.1065 164.3669 -267631.0780 -222051.5234 164.3669 -3955.8306 -2434.9306 921491.4634 -3955.8306 -2434.9306
ENERGY: 424 20531.3309 19270.7818 5692.6543 170.6563 -336406.2770 23140.4647 0.0000 0.0000 45151.0460 -222449.3431 164.2471 -267600.3891 -222060.4127 164.2471 -3030.1607 -2370.2032 921491.4634 -3030.1607 -2370.2032
ENERGY: 425 19942.3361 19314.5610 5697.3263 169.6876 -335607.5215 23103.7921 0.0000 0.0000 44956.0485 -222423.7697 163.5377 -267379.8183 -222050.7963 163.5377 -1980.9652 -2297.0089 921491.4634 -1980.9652 -2297.0089
ENERGY: 426 19603.3348 19432.3071 5702.4947 169.0990 -335270.6887 23080.2893 0.0000 0.0000 44862.7391 -222420.4246 163.1983 -267283.1637 -222049.1089 163.1983 -1125.8051 -2237.7214 921491.4634 -1125.8051 -2237.7214
ENERGY: 427 19598.5318 19595.2899 5707.1505 168.7509 -335498.4331 23074.5007 0.0000 0.0000 44915.2783 -222438.9310 163.3894 -267354.2093 -222048.7338 163.3894 -741.9010 -2207.6354 921491.4634 -741.9010 -2207.6354
ENERGY: 428 20140.4230 19760.4171 5710.4629 168.5259 -336199.9865 23087.7678 0.0000 0.0000 44884.2602 -222448.1297 163.2766 -267332.3899 -222058.0550 163.2766 -935.5733 -2206.9584 921491.4634 -935.5733 -2206.9584
ENERGY: 429 21147.3677 19912.0619 5712.1358 168.3557 -337181.5918 23116.4521 0.0000 0.0000 44706.5251 -222418.6935 162.6301 -267125.2185 -222045.4881 162.6301 -1630.8085 -2233.4561 921491.4634 -1630.8085 -2233.4561
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 430 22013.9872 20024.3738 5712.1700 168.1897 -338096.9214 23149.4493 0.0000 0.0000 44626.3106 -222402.4407 162.3383 -267028.7513 -222047.3916 162.3383 -2472.2456 -2268.0465 921491.4634 -2472.2456 -2268.0465
ENERGY: 431 22204.1019 20111.4154 5711.2601 168.0704 -338644.7652 23172.3804 0.0000 0.0000 44858.4637 -222419.0733 163.1828 -267277.5369 -222048.7170 163.1828 -3116.2804 -2293.5591 921491.4634 -3116.2804 -2293.5591
ENERGY: 432 21768.3702 20188.6725 5710.3547 168.1086 -338651.2108 23176.0846 0.0000 0.0000 45177.9916 -222461.6287 164.3451 -267639.6203 -222065.9060 164.3451 -3350.2740 -2296.1497 921491.4634 -3350.2740 -2296.1497
ENERGY: 433 21200.9071 20275.9665 5710.3764 168.4633 -338164.0645 23162.2910 0.0000 0.0000 45192.9289 -222453.1313 164.3995 -267646.0602 -222052.5984 164.3995 -3187.3732 -2272.1276 921491.4634 -3187.3732 -2272.1276
ENERGY: 434 20730.3412 20338.1500 5711.6062 169.3247 -337394.2712 23140.7736 0.0000 0.0000 44883.1002 -222420.9754 163.2724 -267304.0756 -222051.1464 163.2724 -2694.3107 -2227.7885 921491.4634 -2694.3107 -2227.7885
ENERGY: 435 20235.2201 20362.4015 5714.0004 170.8455 -336680.6564 23123.4098 0.0000 0.0000 44675.9845 -222398.7946 162.5190 -267074.7791 -222049.5891 162.5190 -2061.3582 -2179.8951 921491.4634 -2061.3582 -2179.8951
ENERGY: 436 19670.9243 20349.9981 5717.2346 173.0864 -336303.8821 23119.9079 0.0000 0.0000 44847.0989 -222425.6318 163.1414 -267272.7307 -222059.6960 163.1414 -1520.6598 -2145.1616 921491.4634 -1520.6598 -2145.1616
ENERGY: 437 19434.5517 20329.5091 5720.9894 175.9827 -336411.9793 23136.3869 0.0000 0.0000 45159.2693 -222455.2902 164.2770 -267614.5595 -222050.7504 164.2770 -1319.1169 -2134.4847 921491.4634 -1319.1169 -2134.4847
ENERGY: 438 19935.1533 20278.6094 5724.6884 179.3849 -336899.4584 23173.5521 0.0000 0.0000 45148.1329 -222459.9375 164.2365 -267608.0703 -222051.5669 164.2365 -1493.0941 -2145.0880 921491.4634 -1493.0941 -2145.0880
ENERGY: 439 21052.7407 20184.4295 5727.7929 183.0561 -337561.7725 23224.7484 0.0000 0.0000 44760.8215 -222428.1834 162.8276 -267189.0049 -222052.7967 162.8276 -1936.1988 -2169.8746 921491.4634 -1936.1988 -2169.8746
TIMING: 440 CPU: 207.015, 0.458804/step Wall: 207.015, 0.458804/step, 0.00764673 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 440 22071.5682 20036.2371 5729.7527 186.7202 -338123.1811 23276.2488 0.0000 0.0000 44417.5462 -222405.1080 161.5788 -266822.6541 -222059.4773 161.5788 -2408.4611 -2197.9670 921491.4634 -2408.4611 -2197.9670
ENERGY: 441 22355.5484 19860.0410 5730.3488 190.1146 -338361.1719 23313.2047 0.0000 0.0000 44502.6965 -222409.2179 161.8886 -266911.9145 -222050.0860 161.8886 -2716.1025 -2221.5312 921491.4634 -2716.1025 -2221.5312
ENERGY: 442 21853.6116 19664.5350 5729.4855 192.9412 -338090.1536 23327.1570 0.0000 0.0000 44880.6319 -222441.7914 163.2634 -267322.4233 -222049.7756 163.2634 -2710.5573 -2229.0695 921491.4634 -2710.5573 -2229.0695
ENERGY: 443 21064.3314 19487.0724 5727.6165 194.9329 -337369.3153 23320.0160 0.0000 0.0000 45118.1106 -222457.2355 164.1273 -267575.3460 -222048.5996 164.1273 -2448.1646 -2220.3529 921491.4634 -2448.1646 -2220.3529
ENERGY: 444 20449.3362 19357.2691 5725.4095 195.8735 -336464.1929 23301.5279 0.0000 0.0000 44987.7175 -222447.0592 163.6530 -267434.7767 -222057.9801 163.6530 -2090.2099 -2206.4399 921491.4634 -2090.2099 -2206.4399
ENERGY: 445 20125.5608 19307.2518 5723.6513 195.6942 -335759.3921 23283.8142 0.0000 0.0000 44708.7153 -222414.7045 162.6380 -267123.4198 -222046.5432 162.6380 -1846.9626 -2201.6925 921491.4634 -1846.9626 -2201.6925
ENERGY: 446 19947.6805 19324.9005 5722.5430 194.3235 -335494.5716 23276.0454 0.0000 0.0000 44620.2944 -222408.7843 162.3164 -267029.0787 -222046.1624 162.3164 -1800.7519 -2216.7293 921491.4634 -1800.7519 -2216.7293
ENERGY: 447 19914.2849 19416.0209 5722.2107 191.8641 -335769.4407 23282.7461 0.0000 0.0000 44816.5086 -222425.8054 163.0301 -267242.3140 -222046.8346 163.0301 -1993.3113 -2253.0602 921491.4634 -1993.3113 -2253.0602
ENERGY: 448 20187.5922 19583.6798 5722.5765 188.5554 -336503.1805 23303.8908 0.0000 0.0000 45065.6672 -222451.2186 163.9365 -267516.8858 -222059.3482 163.9365 -2372.1878 -2303.7897 921491.4634 -2372.1878 -2303.7897
ENERGY: 449 20877.4059 19832.6985 5723.5713 184.8596 -337500.9074 23334.5926 0.0000 0.0000 45101.1674 -222446.6120 164.0657 -267547.7795 -222047.7101 164.0657 -2827.1080 -2356.1406 921491.4634 -2827.1080 -2356.1406
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 20108.1299 5724.4776 181.0897 -338419.3250 23364.6246 0.0000 0.0000 44854.3091 -222432.2088 163.1676 -267286.5179 -222048.7862 163.1676 -3116.6754 -2394.3894 921491.4634 -3116.6754 -2394.3894
ENERGY: 451 22355.5899 20357.7255 5724.7144 177.6517 -338952.0907 23381.8011 0.0000 0.0000 44542.6980 -222411.9102 162.0341 -266954.6082 -222048.8247 162.0341 -3074.2530 -2405.7796 921491.4634 -3074.2530 -2405.7796
ENERGY: 452 22246.2011 20536.0135 5723.8953 174.8859 -338927.1535 23378.0947 0.0000 0.0000 44452.9189 -222415.1440 161.7075 -266868.0630 -222059.6371 161.7075 -2659.9602 -2384.7566 921491.4634 -2659.9602 -2384.7566
ENERGY: 453 21399.8723 20641.1312 5722.2879 173.1350 -338392.7932 23354.5911 0.0000 0.0000 44683.7027 -222418.0731 162.5470 -267101.7757 -222043.5372 162.5470 -2048.3336 -2342.4666 921491.4634 -2048.3336 -2342.4666
ENERGY: 454 20248.3379 20654.1375 5720.2218 172.3637 -337567.1414 23320.6905 0.0000 0.0000 45008.1459 -222443.2442 163.7273 -267451.3901 -222041.8392 163.7273 -1453.4577 -2293.1449 921491.4634 -1453.4577 -2293.1449
ENERGY: 455 19486.7905 20584.7122 5718.4844 172.5169 -336790.6454 23290.4027 0.0000 0.0000 45086.5783 -222451.1604 164.0126 -267537.7387 -222040.8571 164.0126 -1151.8823 -2255.8570 921491.4634 -1151.8823 -2255.8570
ENERGY: 456 19493.3721 20440.6802 5717.7556 173.4248 -336350.1079 23274.9635 0.0000 0.0000 44811.4721 -222438.4395 163.0118 -267249.9117 -222055.3486 163.0118 -1305.5004 -2245.5822 921491.4634 -1305.5004 -2245.5822
ENERGY: 457 20047.4930 20251.9436 5718.5580 174.9241 -336395.8170 23277.8278 0.0000 0.0000 44521.8702 -222403.2003 161.9583 -266925.0705 -222049.4133 161.9583 -1906.4166 -2263.5012 921491.4634 -1906.4166 -2263.5012
ENERGY: 458 20585.8436 20019.2724 5720.7061 176.6081 -336835.0964 23294.7176 0.0000 0.0000 44632.7887 -222405.1599 162.3618 -267037.9486 -222051.2822 162.3618 -2684.6988 -2301.0426 921491.4634 -2684.6988 -2301.0426
ENERGY: 459 20903.4946 19784.9691 5724.0022 178.1985 -337468.1647 23318.6985 0.0000 0.0000 45113.9367 -222444.8653 164.1121 -267558.8020 -222053.1411 164.1121 -3350.5831 -2341.5795 921491.4634 -3350.5831 -2341.5795
TIMING: 460 CPU: 216.187, 0.458601/step Wall: 216.187, 0.458601/step, 0.00509557 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 460 21262.6138 19597.9065 5728.0972 179.4910 -338014.3770 23341.8003 0.0000 0.0000 45423.8566 -222480.6116 165.2395 -267904.4683 -222064.6836 165.2395 -3669.8202 -2365.2412 921491.4634 -3669.8202 -2365.2412
ENERGY: 461 21862.8760 19507.1077 5732.5753 180.4333 -338251.6217 23355.3936 0.0000 0.0000 45154.6140 -222458.6219 164.2601 -267613.2359 -222058.0507 164.2601 -3556.1665 -2361.1799 921491.4634 -3556.1665 -2361.1799
ENERGY: 462 22264.2253 19487.8110 5736.4823 180.9531 -337988.7170 23351.1086 0.0000 0.0000 44559.9293 -222408.2074 162.0968 -266968.1367 -222056.7214 162.0968 -2954.8199 -2323.4251 921491.4634 -2954.8199 -2323.4251
ENERGY: 463 21821.1789 19513.9017 5738.9361 181.1160 -337284.1029 23326.9477 0.0000 0.0000 44313.4573 -222388.5652 161.2002 -266702.0225 -222054.6242 161.2002 -2012.4423 -2264.0778 921491.4634 -2012.4423 -2264.0778
ENERGY: 464 20535.2459 19559.9273 5739.2519 181.0096 -336389.3845 23291.1941 0.0000 0.0000 44654.0270 -222428.7288 162.4391 -267082.7558 -222058.5732 162.4391 -1050.9228 -2205.5270 921491.4634 -1050.9228 -2205.5270
ENERGY: 465 19322.7826 19631.8854 5737.2899 180.7155 -335701.1539 23259.7390 0.0000 0.0000 45094.5692 -222474.1723 164.0416 -267568.7415 -222052.9391 164.0416 -512.3348 -2174.4010 921491.4634 -512.3348 -2174.4010
ENERGY: 466 19088.4511 19708.3581 5733.2107 180.2808 -335443.7732 23245.0602 0.0000 0.0000 45020.7913 -222467.6210 163.7733 -267488.4123 -222052.9789 163.7733 -630.3316 -2182.6712 921491.4634 -630.3316 -2182.6712
ENERGY: 467 19841.8071 19783.1742 5727.6704 179.7757 -335721.0958 23249.4527 0.0000 0.0000 44523.6671 -222415.5486 161.9649 -266939.2157 -222054.3498 161.9649 -1393.6033 -2232.5926 921491.4634 -1393.6033 -2232.5926
ENERGY: 468 20761.8484 19845.4942 5721.5090 179.2779 -336451.5669 23265.8122 0.0000 0.0000 44291.6591 -222385.9663 161.1209 -266677.6253 -222056.3591 161.1209 -2508.6716 -2314.1341 921491.4634 -2508.6716 -2314.1341
ENERGY: 469 21236.3017 19910.2022 5715.6824 178.8504 -337458.3204 23284.3957 0.0000 0.0000 44720.3208 -222412.5672 162.6802 -267132.8880 -222046.0750 162.6802 -3596.7408 -2405.7974 921491.4634 -3596.7408 -2405.7974
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1731 19972.8935 5710.9492 178.5947 -338383.2509 23297.0668 0.0000 0.0000 45346.4580 -222466.1156 164.9580 -267812.5736 -222047.6089 164.9580 -4259.6997 -2477.6833 921491.4634 -4259.6997 -2477.6833
ENERGY: 471 21732.8676 20054.6836 5707.9627 178.5890 -338913.2452 23297.5080 0.0000 0.0000 45471.3372 -222470.2970 165.4122 -267941.6343 -222047.5359 165.4122 -4290.5685 -2504.3177 921491.4634 -4290.5685 -2504.3177
ENERGY: 472 22081.2359 20161.5553 5707.0091 178.9047 -338870.6767 23279.4485 0.0000 0.0000 45028.5302 -222433.9930 163.8014 -267462.5231 -222059.5059 163.8014 -3659.7361 -2479.9186 921491.4634 -3659.7361 -2479.9186
ENERGY: 473 21866.1361 20289.3427 5707.9843 179.6165 -338307.7190 23240.7357 0.0000 0.0000 44634.5179 -222389.3859 162.3681 -267023.9038 -222043.8540 162.3681 -2556.3617 -2408.1660 921491.4634 -2556.3617 -2408.1660
ENERGY: 474 20842.9703 20372.0986 5710.2161 180.7466 -337438.4552 23189.2341 0.0000 0.0000 44733.2312 -222409.9582 162.7272 -267143.1894 -222041.2620 162.7272 -1295.5526 -2316.2731 921491.4634 -1295.5526 -2316.2731
ENERGY: 475 19674.2080 20371.7674 5712.9876 182.2512 -336604.2313 23142.3810 0.0000 0.0000 45070.2144 -222450.4216 163.9531 -267520.6361 -222039.4530 163.9531 -344.6451 -2232.2128 921491.4634 -344.6451 -2232.2128
ENERGY: 476 19235.7862 20282.0273 5715.7683 184.0125 -336100.0902 23115.8459 0.0000 0.0000 45106.0639 -222460.5860 164.0835 -267566.6500 -222053.6137 164.0835 -92.4052 -2183.0655 921491.4634 -92.4052 -2183.0655
ENERGY: 477 19704.7251 20145.9812 5718.4976 185.9230 -336101.8789 23114.2931 0.0000 0.0000 44812.3214 -222420.1373 163.0149 -267232.4588 -222044.8410 163.0149 -667.4950 -2171.8231 921491.4634 -667.4950 -2171.8231
ENERGY: 478 20493.4778 19974.7637 5721.0254 187.7262 -336537.4035 23131.2452 0.0000 0.0000 44627.0338 -222402.1313 162.3409 -267029.1651 -222047.4106 162.3409 -1807.1609 -2198.7959 921491.4634 -1807.1609 -2198.7959
ENERGY: 479 21125.3060 19793.3956 5723.3295 189.2099 -337215.5836 23156.6763 0.0000 0.0000 44802.1582 -222425.5081 162.9779 -267227.6664 -222050.5459 162.9779 -3089.8520 -2246.7920 921491.4634 -3089.8520 -2246.7920
TIMING: 480 CPU: 225.351, 0.458211/step Wall: 225.351, 0.458211/step, 0.00254562 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 480 21624.0327 19623.1965 5725.3111 190.1900 -337854.6787 23181.5109 0.0000 0.0000 45051.6819 -222458.7555 163.8856 -267510.4374 -222064.6215 163.8856 -4077.7332 -2291.4897 921491.4634 -4077.7332 -2291.4897
ENERGY: 481 22092.4853 19510.0434 5727.0953 190.6351 -338199.2481 23196.7950 0.0000 0.0000 45041.3373 -222440.8568 163.8480 -267482.1941 -222052.5271 163.8480 -4466.2398 -2305.6738 921491.4634 -4466.2398 -2305.6738
ENERGY: 482 22186.3465 19466.6796 5728.4964 190.3598 -338044.5417 23192.7465 0.0000 0.0000 44865.8525 -222414.0606 163.2096 -267279.9130 -222051.4118 163.2096 -4059.3102 -2278.0620 921491.4634 -4059.3102 -2278.0620
ENERGY: 483 21553.1411 19511.5747 5729.5660 189.3227 -337426.2184 23165.8731 0.0000 0.0000 44861.8974 -222414.8435 163.1953 -267276.7409 -222048.7677 163.1953 -2964.1726 -2216.4122 921491.4634 -2964.1726 -2216.4122
ENERGY: 484 20460.8924 19631.1941 5730.2465 187.5455 -336590.8881 23126.1341 0.0000 0.0000 45003.6036 -222451.2719 163.7107 -267454.8755 -222059.8744 163.7107 -1565.2428 -2143.1855 921491.4634 -1565.2428 -2143.1855
ENERGY: 485 19688.7719 19800.2993 5730.5256 185.2458 -335902.5864 23092.8460 0.0000 0.0000 44955.5730 -222449.3247 163.5360 -267404.8977 -222045.9607 163.5360 -422.1574 -2086.8741 921491.4634 -422.1574 -2086.8741
ENERGY: 486 19602.5426 19954.8178 5729.7198 182.4662 -335612.3567 23080.3798 0.0000 0.0000 44645.9122 -222416.5183 162.4096 -267062.4305 -222044.6762 162.4096 87.3175 -2070.0987 921491.4634 87.3175 -2070.0987
ENERGY: 487 19881.0926 20072.0216 5727.4348 179.4360 -335846.4483 23091.0534 0.0000 0.0000 44503.3499 -222392.0601 161.8910 -266895.4100 -222045.2409 161.8910 -192.2353 -2106.8846 921491.4634 -192.2353 -2106.8846
ENERGY: 488 20125.2100 20156.1365 5723.5441 176.4338 -336552.5454 23118.8607 0.0000 0.0000 44827.0561 -222425.3042 163.0685 -267252.3603 -222057.1940 163.0685 -1145.7540 -2194.6684 921491.4634 -1145.7540 -2194.6684
ENERGY: 489 20526.8874 20236.4613 5718.5749 173.8639 -337540.4657 23156.7301 0.0000 0.0000 45266.1007 -222461.8475 164.6656 -267727.9482 -222045.6087 164.6656 -2511.2410 -2316.7071 921491.4634 -2511.2410 -2316.7071
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7490 20292.9025 5712.8912 171.8438 -338458.1362 23196.4868 0.0000 0.0000 45213.5632 -222459.6995 164.4745 -267673.2627 -222048.2209 164.4745 -3823.4043 -2437.4159 921491.4634 -3823.4043 -2437.4159
ENERGY: 491 22430.4639 20312.1364 5707.3795 170.5404 -338984.5793 23226.0928 0.0000 0.0000 44733.0093 -222404.9570 162.7264 -267137.9663 -222049.4640 162.7264 -4629.6937 -2524.6219 921491.4634 -4629.6937 -2524.6219
ENERGY: 492 22612.9545 20289.6814 5702.9945 170.0208 -338937.5813 23232.7197 0.0000 0.0000 44542.1953 -222387.0152 162.0323 -266929.2106 -222060.3862 162.0323 -4606.8526 -2557.4733 921491.4634 -4606.8526 -2557.4733
ENERGY: 493 21558.2186 20260.7377 5700.7779 170.3201 -338358.0629 23214.0529 0.0000 0.0000 45033.8231 -222420.1328 163.8207 -267453.9558 -222046.5902 163.8207 -3796.3821 -2540.0999 921491.4634 -3796.3821 -2540.0999
ENERGY: 494 20068.3365 20225.0263 5700.9806 171.2193 -337454.3830 23183.0788 0.0000 0.0000 45622.2474 -222483.4941 165.9612 -268105.7415 -222044.0869 165.9612 -2500.8995 -2482.1071 921491.4634 -2500.8995 -2482.1071
ENERGY: 495 19383.2461 20186.8303 5703.5926 172.5416 -336566.9880 23159.4618 0.0000 0.0000 45484.1229 -222477.1927 165.4587 -267961.3156 -222041.5565 165.4587 -1249.6840 -2407.3058 921491.4634 -1249.6840 -2407.3058
ENERGY: 496 19722.4832 20130.6474 5708.0351 174.0933 -335998.7149 23154.2629 0.0000 0.0000 44699.5268 -222409.6661 162.6046 -267109.1929 -222049.0671 162.6046 -478.9000 -2343.4753 921491.4634 -478.9000 -2343.4753
ENERGY: 497 20212.6667 20059.9177 5713.4613 175.7242 -335952.5035 23166.3540 0.0000 0.0000 44261.0286 -222363.3512 161.0095 -266624.3797 -222042.7501 161.0095 -421.0234 -2316.7930 921491.4634 -421.0234 -2316.7930
ENERGY: 498 20182.0165 19957.1215 5718.5597 177.2604 -336366.4926 23189.3580 0.0000 0.0000 44728.2530 -222413.9234 162.7091 -267142.1765 -222044.5221 162.7091 -993.4681 -2331.6474 921491.4634 -993.4681 -2331.6474
ENERGY: 499 20158.0679 19847.7308 5722.4090 178.6361 -337058.4817 23219.2400 0.0000 0.0000 45439.2639 -222493.1340 165.2956 -267932.3979 -222047.2063 165.2956 -2020.8688 -2376.3391 921491.4634 -2020.8688 -2376.3391
Info: Benchmark time: 4 CPUs 0.457787 s/step 5.29846 days/ns 3222.03 MB memory
TIMING: 500 CPU: 234.439, 0.454389/step Wall: 234.439, 0.454389/step, 0 hours remaining, 3222.031250 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 500 20974.8936 19756.6583 5724.4524 179.8271 -337741.4185 23251.1005 0.0000 0.0000 45359.0773 -222495.4093 165.0039 -267854.4866 -222061.0911 165.0039 -3197.5167 -2425.4142 921491.4634 -3197.5167 -2425.4142
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500
WRITING COORDINATES TO OUTPUT FILE AT STEP 500
The last position output (seq=-2) takes 0.002 seconds, 3227.480 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3227.480 MB of memory in use
====================================================
WallClock: 238.166382 CPUTime: 238.166382 Memory: 3227.480469 MB
[Partition 0][Node 0] End of program
Application 287112 resources: utime ~940s, stime ~14s, Rss ~127000, inblocks ~66494, outblocks ~71264
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson6582001160110017798.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}
