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
158112.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 0.00614992 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/2016-04-04T11:57:02.041446/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: 1.55636
Info: TIME FOR READING PDB FILE: 0.391242
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 3.02687 s, 3127.38 MB of memory in use
Info: Startup phase 0 took 0.000198762 s, 3127.38 MB of memory in use
Info: ADDED 218698 IMPLICIT EXCLUSIONS
Info: Startup phase 1 took 0.196955 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 0.000986173 s, 3149.39 MB of memory in use
Info: Startup phase 3 took 0.000108286 s, 3149.39 MB of memory in use
Info: Startup phase 4 took 0.000384412 s, 3149.39 MB of memory in use
Info: Startup phase 5 took 0.000107764 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 0.0450271 s, 3168.12 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 0.424004 s, 3168.12 MB of memory in use
Info: Startup phase 8 took 0.00755948 s, 3176.12 MB of memory in use
LDB: Central LB being created...
Info: Startup phase 9 took 0.000471469 s, 3176.12 MB of memory in use
Info: CREATING 2900 COMPUTE OBJECTS
Info: useSync: 1 useProxySync: 0
Info: Startup phase 10 took 0.00562383 s, 3176.12 MB of memory in use
Info: Startup phase 11 took 0.000185177 s, 3176.12 MB of memory in use
Info: Startup phase 12 took 0.00022321 s, 3176.12 MB of memory in use
Info: Finished startup at 3.7087 s, 3176.12 MB of memory in use
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 0 12352.4560 14603.1480 4549.0710 48.1064 -362073.7644 24229.5343 0.0000 0.0000 82752.2738 -223539.1750 301.0300 -306291.4487 -223524.8476 301.0300 -2568.6725 -3582.2555 921491.4634 -2568.6725 -3582.2555
ENERGY: 1 18844.4109 15785.9133 4571.2456 53.5350 -361670.8137 24319.4022 0.0000 0.0000 75223.8495 -222872.4573 273.6437 -298096.3067 -223478.1937 273.6437 -3192.4049 -3497.3102 921491.4634 -3192.4049 -3497.3102
ENERGY: 2 29488.6214 18758.6024 4637.0922 69.5538 -360338.7682 24512.0178 0.0000 0.0000 61082.0538 -221790.8268 222.1997 -282872.8806 -223476.2576 222.1997 -4269.6708 -3354.1998 921491.4634 -4269.6708 -3354.1998
ENERGY: 3 29918.6891 22271.8870 4734.9573 94.3383 -358090.2897 24689.8970 0.0000 0.0000 54714.9832 -221665.5378 199.0381 -276380.5211 -223477.2859 199.0381 -4381.8243 -3200.6937 921491.4634 -4381.8243 -3200.6937
ENERGY: 4 19827.4664 25006.8856 4848.8883 125.1325 -355303.8941 24849.5776 0.0000 0.0000 58070.8721 -222575.0716 211.2459 -280645.9437 -223447.0523 211.2459 -3364.1641 -3048.1295 921491.4634 -3364.1641 -3048.1295
ENERGY: 5 13036.3492 26178.7950 4962.9626 158.6498 -352372.2979 25088.6262 0.0000 0.0000 59867.7844 -223079.1307 217.7825 -282946.9151 -223360.7370 217.7825 -2383.2338 -2851.6449 921491.4634 -2383.2338 -2851.6449
ENERGY: 6 18385.4956 25630.3461 5063.5878 191.5051 -349783.2221 25459.6294 0.0000 0.0000 52507.9934 -222544.6647 191.0096 -275052.6580 -223356.7151 191.0096 -2314.8217 -2605.9946 921491.4634 -2314.8217 -2605.9946
ENERGY: 7 27980.6007 23734.7915 5141.9525 220.6179 -347598.0128 25887.6534 0.0000 0.0000 42953.1287 -221679.2682 156.2517 -264632.3968 -223352.8553 156.2517 -2593.7691 -2341.6010 921491.4634 -2593.7691 -2341.6010
ENERGY: 8 28660.4003 21173.3706 5194.4399 243.5492 -345793.3011 26266.0174 0.0000 0.0000 42465.0707 -221790.4530 154.4763 -264255.5237 -223296.4332 154.4763 -2188.9236 -2107.2011 921491.4634 -2188.9236 -2107.2011
ENERGY: 9 20060.8538 18806.4011 5223.1938 258.7496 -344109.9403 26591.7245 0.0000 0.0000 50541.8171 -222627.2005 183.8572 -273169.0176 -223230.8087 183.8572 -1151.0633 -1886.9948 921491.4634 -1151.0633 -1886.9948
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 10 14350.7487 17395.0176 5234.2194 265.4605 -342745.2673 26963.6414 0.0000 0.0000 55373.6415 -223162.5382 201.4341 -278536.1797 -223232.0104 201.4341 -586.8335 -1656.6309 921491.4634 -586.8335 -1656.6309
ENERGY: 11 18841.9142 17384.8949 5236.2376 263.7888 -341713.0267 27435.0793 0.0000 0.0000 49899.6949 -222651.4171 181.5214 -272551.1120 -223231.3830 181.5214 -1087.7151 -1401.1296 921491.4634 -1087.7151 -1401.1296
ENERGY: 12 26285.2529 18611.6925 5237.4073 254.5717 -340969.2134 27945.8074 0.0000 0.0000 40727.6954 -221906.7862 148.1562 -262634.4815 -223172.5614 148.1562 -1887.2027 -1155.3187 921491.4634 -1887.2027 -1155.3187
ENERGY: 13 25810.1550 20340.2227 5243.3633 239.3557 -340247.5483 28408.4744 0.0000 0.0000 38364.5171 -221841.4601 139.5596 -260205.9772 -223110.9488 139.5596 -1878.7367 -948.4511 921491.4634 -1878.7367 -948.4511
ENERGY: 14 18229.5292 21618.1813 5255.0116 219.9345 -339811.4722 28840.3575 0.0000 0.0000 43120.5707 -222527.8873 156.8608 -265648.4580 -223112.7585 156.8608 -1024.8386 -790.0063 921491.4634 -1024.8386 -790.0063
ENERGY: 15 14141.3260 21914.0174 5270.4562 198.4604 -339999.9010 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 -222477.2332 157.5527 -265788.0221 -223107.6653 157.5527 -215.9503 -534.2016 921491.4634 -215.9503 -534.2016
ENERGY: 17 24285.5816 20685.3759 5300.2791 158.0483 -342718.3075 30497.9364 0.0000 0.0000 39857.6663 -221933.4199 144.9912 -261791.0862 -223067.7881 144.9912 -418.5179 -445.9262 921491.4634 -418.5179 -445.9262
ENERGY: 18 23242.4117 20468.5288 5310.2673 142.6286 -344641.7090 31004.0211 0.0000 0.0000 42309.0086 -222164.8430 153.9085 -264473.8516 -223068.8514 153.9085 -264.8020 -408.6302 921491.4634 -264.8020 -408.6302
ENERGY: 19 18143.9401 20989.5296 5316.6991 131.8194 -346529.5496 31434.4322 0.0000 0.0000 47714.3022 -222798.8270 173.5715 -270513.1292 -223071.3655 173.5715 41.9014 -392.2664 921491.4634 41.9014 -392.2664
LDB: ============= START OF LOAD BALANCING ============== 13.2406
LDB: ============== END OF LOAD BALANCING =============== 13.2407
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 13.2411
TIMING: 20 CPU: 10.4595, 0.474693/step Wall: 10.4595, 0.474693/step, 0.0632924 hours remaining, 3217.484375 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 20 17965.5060 22054.9968 5321.8173 125.9640 -348206.1517 31862.6111 0.0000 0.0000 47960.4282 -222914.8282 174.4669 -270875.2564 -223082.7607 174.4669 -133.8116 -346.5459 921491.4634 -133.8116 -346.5459
ENERGY: 21 24039.1424 23261.1505 5329.8150 124.9653 -349366.5698 32291.6370 0.0000 0.0000 42039.3837 -222280.4759 152.9277 -264319.8596 -223063.1337 152.9277 -740.3955 -247.6204 921491.4634 -740.3955 -247.6204
ENERGY: 22 27739.0451 24128.7772 5344.8281 128.0343 -349763.5537 32625.8383 0.0000 0.0000 37948.0934 -221848.9372 138.0447 -259797.0307 -223062.3008 138.0447 -901.2301 -130.9897 921491.4634 -901.2301 -130.9897
ENERGY: 23 23247.6166 24272.4991 5370.4269 134.1642 -349332.6447 32798.0362 0.0000 0.0000 41280.9383 -222228.9633 150.1687 -263509.9016 -223063.4053 150.1687 -121.6533 -27.8474 921491.4634 -121.6533 -27.8474
ENERGY: 24 16511.8017 23459.5972 5407.7262 142.1780 -348420.3086 32880.6042 0.0000 0.0000 47144.4570 -222873.9443 171.4986 -270018.4013 -223056.8662 171.4986 942.5310 70.4533 921491.4634 942.5310 70.4533
ENERGY: 25 16917.9801 21778.2434 5454.8988 151.0023 -347594.2601 32989.6205 0.0000 0.0000 47486.3029 -222816.2122 172.7421 -270302.5150 -223053.2178 172.7421 1272.0519 195.5279 921491.4634 1272.0519 195.5279
ENERGY: 26 23581.2555 19675.3687 5506.8492 159.5877 -347249.8434 33136.3761 0.0000 0.0000 43029.5317 -222160.8745 156.5296 -265190.4062 -223051.5348 156.5296 769.4264 319.1966 921491.4634 769.4264 319.1966
ENERGY: 27 26456.6584 17946.7066 5557.4986 167.2901 -347403.8183 33225.3823 0.0000 0.0000 42147.2259 -221903.0566 153.3200 -264050.2825 -223051.1655 153.3200 220.6605 393.1595 921491.4634 220.6605 393.1595
ENERGY: 28 21041.4522 17329.1339 5601.2360 173.7564 -347813.2806 33197.2135 0.0000 0.0000 47975.5933 -222494.8954 174.5220 -270470.4886 -223001.5673 174.5220 79.1066 399.7476 921491.4634 79.1066 399.7476
ENERGY: 29 15396.3271 18061.9472 5634.3634 178.8635 -348340.9354 33114.0513 0.0000 0.0000 52817.3032 -223138.0797 192.1348 -275955.3830 -223013.8478 192.1348 -116.7881 392.2540 921491.4634 -116.7881 392.2540
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 30 18751.3178 19659.9906 5655.0732 182.5488 -348790.2988 33060.9284 0.0000 0.0000 48617.0318 -222863.4083 176.8554 -271480.4401 -223014.4702 176.8554 -820.6935 415.3193 921491.4634 -820.6935 415.3193
ENERGY: 31 27694.5952 21259.1820 5664.2790 184.9293 -348929.5885 33008.3021 0.0000 0.0000 39136.7131 -221981.5878 142.3686 -261118.3009 -223012.7195 142.3686 -1451.9809 460.8912 921491.4634 -1451.9809 460.8912
ENERGY: 32 30068.2854 22087.7452 5665.1959 186.2529 -348469.1900 32843.5146 0.0000 0.0000 35956.7802 -221661.4158 130.8009 -257618.1959 -222879.6158 130.8009 -898.8257 477.0667 921491.4634 -898.8257 477.0667
ENERGY: 33 21814.4413 21866.1208 5662.7076 186.8472 -347503.8045 32533.7071 0.0000 0.0000 43073.5125 -222366.4681 156.6896 -265439.9806 -222875.1213 156.6896 944.3631 439.8050 921491.4634 944.3631 439.8050
ENERGY: 34 13147.3107 20822.2764 5661.3995 187.1344 -346393.9750 32190.4000 0.0000 0.0000 51261.5111 -223123.9430 186.4753 -274385.4541 -222873.5745 186.4753 2726.2719 368.4769 921491.4634 2726.2719 368.4769
ENERGY: 35 14939.6595 19533.2380 5664.6046 187.4826 -345707.8423 31926.7432 0.0000 0.0000 50536.7216 -222919.3928 183.8387 -273456.1144 -222870.5852 183.8387 3009.1613 277.1950 921491.4634 3009.1613 277.1950
ENERGY: 36 23992.4071 18619.4977 5673.2513 188.1412 -345737.5533 31727.7258 0.0000 0.0000 43465.0627 -222071.4676 158.1140 -265536.5303 -222792.6596 158.1140 1784.3270 140.1452 921491.4634 1784.3270 140.1452
ENERGY: 37 27662.2270 18555.9996 5686.0165 189.1736 -346400.2314 31489.4429 0.0000 0.0000 41035.8278 -221781.5439 149.2771 -262817.3717 -222776.0504 149.2771 189.9687 -80.8845 921491.4634 189.9687 -80.8845
ENERGY: 38 21417.9357 19485.8051 5699.4394 190.5896 -347297.8748 31169.4569 0.0000 0.0000 46867.8924 -222466.7557 170.4925 -269334.6481 -222782.6197 170.4925 -1003.8463 -364.7808 921491.4634 -1003.8463 -364.7808
ENERGY: 39 14905.2240 21194.3323 5709.6116 192.2159 -348062.9361 30838.9348 0.0000 0.0000 52072.4157 -223150.2018 189.4251 -275222.6175 -222787.6441 189.4251 -2066.3976 -633.0732 921491.4634 -2066.3976 -633.0732
TIMING: 40 CPU: 19.95, 0.474525/step Wall: 19.95, 0.474525/step, 0.0606337 hours remaining, 3218.351562 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 18175.3608 23091.9465 5712.9374 193.7351 -348398.4385 30569.2891 0.0000 0.0000 47793.1195 -222862.0502 173.8582 -270655.1697 -222794.4438 173.8582 -3285.9429 -815.4643 921491.4634 -3285.9429 -815.4643
ENERGY: 41 27454.8770 24388.3754 5707.1933 194.7033 -347996.2243 30319.6952 0.0000 0.0000 37998.4751 -221932.9050 138.2280 -259931.3801 -222755.1649 138.2280 -3958.3725 -910.5637 921491.4634 -3958.3725 -910.5637
ENERGY: 42 30245.9366 24360.9625 5691.6440 194.6822 -346664.6375 29990.2515 0.0000 0.0000 34554.7185 -221626.4421 125.7006 -256181.1607 -222751.8057 125.7006 -2976.0494 -957.7116 921491.4634 -2976.0494 -957.7116
ENERGY: 43 22419.9626 22840.1581 5668.3987 193.3183 -344561.3429 29565.6875 0.0000 0.0000 41572.6525 -222301.1652 151.2299 -263873.8177 -222749.5271 151.2299 -409.4030 -982.8641 921491.4634 -409.4030 -982.8641
ENERGY: 44 13688.4095 20366.1989 5642.0670 190.5057 -342301.7067 29147.7409 0.0000 0.0000 50206.1687 -223060.6160 182.6362 -273266.7846 -222789.1128 182.6362 2147.6095 -988.8248 921491.4634 2147.6095 -988.8248
ENERGY: 45 14321.4098 17966.5587 5618.8540 186.4749 -340529.7787 28826.5124 0.0000 0.0000 50723.4105 -222886.5584 184.5178 -273609.9688 -222752.6210 184.5178 3021.8266 -984.7720 921491.4634 3021.8266 -984.7720
ENERGY: 46 21810.6587 16543.1497 5604.0209 181.6747 -339671.2258 28584.9900 0.0000 0.0000 44777.2512 -222169.4806 162.8873 -266946.7318 -222751.4825 162.8873 1989.9578 -1018.5225 921491.4634 1989.9578 -1018.5225
ENERGY: 47 25437.8368 16504.7274 5601.0153 176.7222 -339657.9450 28339.0468 0.0000 0.0000 41682.3532 -221916.2433 151.6289 -263598.5965 -222754.8498 151.6289 54.8289 -1124.4910 921491.4634 54.8289 -1124.4910
ENERGY: 48 21357.5060 17642.4096 5610.4033 172.2811 -340167.0771 28053.2905 0.0000 0.0000 44880.0446 -222451.1420 163.2613 -267331.1866 -222747.8062 163.2613 -1888.5357 -1283.7457 921491.4634 -1888.5357 -1283.7457
ENERGY: 49 16985.3516 19390.5976 5630.3277 169.0122 -340784.2165 27774.0614 0.0000 0.0000 47923.0135 -222911.8526 174.3308 -270834.8661 -222725.3129 174.3308 -3676.9794 -1433.1005 921491.4634 -3676.9794 -1433.1005
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 50 19512.3275 21075.3037 5656.6882 167.3307 -341202.9168 27544.8543 0.0000 0.0000 44585.1127 -222661.2996 162.1884 -267246.4124 -222726.3510 162.1884 -5131.5006 -1515.5730 921491.4634 -5131.5006 -1515.5730
ENERGY: 51 25615.9434 22157.8701 5684.9275 167.4747 -341126.1281 27328.9661 0.0000 0.0000 38129.3339 -222041.6125 138.7040 -260170.9464 -222724.6098 138.7040 -5492.8750 -1521.8809 921491.4634 -5492.8750 -1521.8809
ENERGY: 52 26599.5776 22300.8007 5710.5529 169.4115 -340421.7969 27055.6870 0.0000 0.0000 36644.3526 -221941.4146 133.3021 -258585.7671 -222664.4104 133.3021 -4033.2857 -1479.3806 921491.4634 -4033.2857 -1479.3806
ENERGY: 53 20876.6368 21508.4524 5730.1472 172.8903 -339217.4844 26725.0591 0.0000 0.0000 41780.5338 -222423.7647 151.9861 -264204.2986 -222626.8756 151.9861 -1166.2843 -1403.6007 921491.4634 -1166.2843 -1403.6007
ENERGY: 54 15863.6306 20168.3229 5741.5298 177.3856 -338073.5150 26417.7964 0.0000 0.0000 46874.2686 -222830.5811 170.5157 -269704.8497 -222622.2851 170.5157 1612.1874 -1309.5972 921491.4634 1612.1874 -1309.5972
ENERGY: 55 17325.1624 18996.7298 5745.1677 182.3524 -337579.2204 26194.8264 0.0000 0.0000 46522.3672 -222612.6145 169.2356 -269134.9817 -222618.0514 169.2356 2924.0341 -1225.8965 921491.4634 2924.0341 -1225.8965
ENERGY: 56 21834.7095 18663.5590 5743.6590 187.2691 -338017.4583 26036.1975 0.0000 0.0000 43350.8709 -222201.1933 157.6986 -265552.0642 -222594.3334 157.6986 2523.1283 -1193.8778 921491.4634 2523.1283 -1193.8778
ENERGY: 57 22701.7347 19414.2156 5740.7572 191.7056 -339107.6099 25882.7605 0.0000 0.0000 42990.4501 -222185.9862 156.3874 -265176.4363 -222571.6337 156.3874 977.8011 -1232.6113 921491.4634 977.8011 -1232.6113
ENERGY: 58 19883.4032 20861.6710 5739.1627 195.2453 -340404.3082 25718.1138 0.0000 0.0000 45412.5622 -222594.1501 165.1984 -268006.7123 -222577.8454 165.1984 -1125.6285 -1313.5157 921491.4634 -1125.6285 -1313.5157
ENERGY: 59 19374.3744 22284.0260 5740.2029 197.5683 -341451.8760 25574.1727 0.0000 0.0000 45544.2648 -222737.2668 165.6775 -268281.5316 -222582.7242 165.6775 -3411.1338 -1378.9660 921491.4634 -3411.1338 -1378.9660
TIMING: 60 CPU: 29.428, 0.4739/step Wall: 29.428, 0.4739/step, 0.0579211 hours remaining, 3218.730469 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 23449.5632 23017.6821 5743.3644 198.4364 -341915.2510 25462.3565 0.0000 0.0000 41666.5931 -222377.2553 151.5716 -264043.8485 -222570.6178 151.5716 -5200.1106 -1391.6025 921491.4634 -5200.1106 -1391.6025
ENERGY: 61 26674.7927 22795.6787 5746.9986 197.7625 -341507.2981 25336.2700 0.0000 0.0000 38754.3265 -222001.4690 140.9776 -260755.7955 -222554.3354 140.9776 -5512.1721 -1343.6393 921491.4634 -5512.1721 -1343.6393
ENERGY: 62 23713.3996 21736.8997 5748.3994 195.5102 -340178.4242 25148.9603 0.0000 0.0000 41422.2907 -222212.9642 150.6829 -263635.2549 -222552.0910 150.6829 -3887.3628 -1256.6182 921491.4634 -3887.3628 -1256.6182
ENERGY: 63 17514.2895 20290.2285 5745.1998 191.8569 -338254.7870 24925.5375 0.0000 0.0000 46858.5846 -222729.0903 170.4587 -269587.6749 -222547.7678 170.4587 -1126.2162 -1146.3290 921491.4634 -1126.2162 -1146.3290
ENERGY: 64 15617.7657 18981.2685 5735.7991 187.1747 -336395.9951 24738.7760 0.0000 0.0000 48293.1729 -222842.0381 175.6773 -271135.2111 -222561.4987 175.6773 1265.5618 -1044.2089 921491.4634 1265.5618 -1044.2089
ENERGY: 65 19705.6386 18234.5067 5720.3377 182.0597 -335286.5204 24621.7011 0.0000 0.0000 44429.9444 -222392.3322 161.6239 -266822.2766 -222559.5547 161.6239 2327.6924 -981.2891 921491.4634 2327.6924 -981.2891
ENERGY: 66 23379.3197 18178.8888 5700.6416 177.0884 -335167.4131 24541.0361 0.0000 0.0000 41150.1724 -222040.2660 149.6930 -263190.4385 -222559.7129 149.6930 2143.8305 -1012.9654 921491.4634 2143.8305 -1012.9654
ENERGY: 67 21519.5825 18700.7266 5680.7505 172.8625 -335835.2249 24451.2304 0.0000 0.0000 43013.1052 -222296.9672 156.4699 -265310.0724 -222563.8339 156.4699 1146.4321 -1149.3075 921491.4634 1146.4321 -1149.3075
ENERGY: 68 17680.6163 19473.4214 5665.6119 169.8446 -336816.7452 24355.0772 0.0000 0.0000 46695.1030 -222777.0707 169.8640 -269472.1738 -222563.1960 169.8640 -533.1232 -1350.2483 921491.4634 -533.1232 -1350.2483
ENERGY: 69 18842.4751 20094.5655 5659.7335 168.3399 -337777.7073 24286.5633 0.0000 0.0000 45946.9669 -222779.0630 167.1424 -268726.0299 -222564.0335 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 20195.1314 5665.1982 168.3680 -338344.4669 24244.1912 0.0000 0.0000 40895.8147 -222251.1809 148.7677 -263146.9957 -222565.8443 148.7677 -4812.4046 -1724.3819 921491.4634 -4812.4046 -1724.3819
ENERGY: 71 28189.8264 19687.0901 5681.7657 169.8512 -338280.6765 24173.9254 0.0000 0.0000 38448.3173 -221929.9004 139.8644 -260378.2177 -222566.4521 139.8644 -5473.5667 -1853.2190 921491.4634 -5473.5667 -1853.2190
ENERGY: 72 23727.6572 18857.6814 5706.8664 172.6037 -337528.2066 24038.3799 0.0000 0.0000 42738.3503 -222286.6678 155.4704 -265025.0181 -222525.8450 155.4704 -4315.3029 -1947.4862 921491.4634 -4315.3029 -1947.4862
ENERGY: 73 16493.2848 18282.5327 5736.5768 176.3701 -336410.7713 23875.1233 0.0000 0.0000 48993.3020 -222853.5817 178.2242 -271846.8837 -222501.3403 178.2242 -2196.1795 -1993.4479 921491.4634 -2196.1795 -1993.4479
ENERGY: 74 14920.3255 18445.5881 5765.7962 180.7323 -335459.2340 23754.9617 0.0000 0.0000 49505.8491 -222885.9808 180.0887 -272391.8300 -222496.3764 180.0887 -495.0838 -2003.1168 921491.4634 -495.0838 -2003.1168
ENERGY: 75 19899.6434 19448.4298 5789.8058 185.2404 -335174.0288 23698.7353 0.0000 0.0000 43811.0535 -222341.1206 159.3726 -266152.1741 -222492.3613 159.3726 105.3886 -2013.1492 921491.4634 105.3886 -2013.1492
ENERGY: 76 24088.0852 20909.5965 5804.9697 189.4305 -335690.6753 23665.5790 0.0000 0.0000 39065.9954 -221967.0190 142.1114 -261033.0144 -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 17886.0020 22851.3492 5805.4285 195.2662 -337741.3157 23553.3821 0.0000 0.0000 44753.0527 -222696.8350 162.7993 -267449.8877 -222421.1605 162.7993 -1412.5336 -2278.9367 921491.4634 -1412.5336 -2278.9367
ENERGY: 79 18108.1444 22595.1005 5794.6681 196.2478 -338412.9960 23516.3124 0.0000 0.0000 45459.4053 -222743.1174 165.3688 -268202.5226 -222423.9074 165.3688 -2660.1327 -2353.4764 921491.4634 -2660.1327 -2353.4764
TIMING: 80 CPU: 38.8934, 0.473272/step Wall: 38.8934, 0.473272/step, 0.0552151 hours remaining, 3218.875000 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 80 23193.1683 21560.0611 5781.8893 195.6591 -338486.0879 23496.1344 0.0000 0.0000 41930.4061 -222328.7695 152.5313 -264259.1756 -222421.6001 152.5313 -3928.2141 -2382.1056 921491.4634 -3928.2141 -2382.1056
ENERGY: 81 26423.0615 20084.9470 5771.1022 193.5009 -337763.9084 23440.7321 0.0000 0.0000 39839.6520 -222010.9127 144.9257 -261850.5647 -222384.6115 144.9257 -4377.6860 -2356.2322 921491.4634 -4377.6860 -2356.2322
ENERGY: 82 23281.9358 18596.7907 5764.2397 189.9463 -336325.0806 23318.6737 0.0000 0.0000 42895.4653 -222278.0290 156.0419 -265173.4943 -222383.3807 156.0419 -3616.8099 -2297.6228 921491.4634 -3616.8099 -2297.6228
ENERGY: 83 17463.4115 17611.3783 5761.4800 185.4557 -334548.5446 23165.5264 0.0000 0.0000 47631.4998 -222729.7929 173.2703 -270361.2927 -222380.7997 173.2703 -2245.6200 -2209.9239 921491.4634 -2245.6200 -2209.9239
ENERGY: 84 15692.0180 17521.7593 5761.2958 180.7102 -333070.6343 23043.3534 0.0000 0.0000 48072.9174 -222798.5802 174.8761 -270871.4976 -222420.9192 174.8761 -1264.6406 -2119.1645 921491.4634 -1264.6406 -2119.1645
ENERGY: 85 19034.4747 18377.7082 5761.3316 176.5397 -332350.3362 22972.2187 0.0000 0.0000 43641.9416 -222386.1217 158.7574 -266028.0633 -222396.4597 158.7574 -1101.4910 -2031.8233 921491.4634 -1101.4910 -2031.8233
ENERGY: 86 22361.2995 19720.3241 5758.5583 173.6091 -332514.8437 22921.5212 0.0000 0.0000 39480.2343 -222099.2973 143.6182 -261579.5316 -222396.4728 143.6182 -1408.4307 -1992.0455 921491.4634 -1408.4307 -1992.0455
ENERGY: 87 21898.5873 20858.8153 5750.7775 172.4431 -333299.4428 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 19807.2125 21236.1263 5737.2297 173.3188 -334313.4194 22793.0785 0.0000 0.0000 42007.3339 -222559.1198 152.8111 -264566.4537 -222408.9127 152.8111 -2036.3959 -2043.8955 921491.4634 -2036.3959 -2043.8955
ENERGY: 89 20138.2923 20745.5547 5719.3133 176.3160 -335202.8322 22743.6988 0.0000 0.0000 43113.7498 -222565.9073 156.8360 -265679.6571 -222389.0012 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 19691.0677 5699.8921 181.1111 -335712.1131 22705.2746 0.0000 0.0000 42377.6759 -222345.4869 154.1583 -264723.1628 -222389.2091 154.1583 -2670.9833 -2080.5818 921491.4634 -2670.9833 -2080.5818
ENERGY: 91 23737.5989 18627.1146 5683.0577 187.2277 -335678.4157 22643.5818 0.0000 0.0000 42539.3831 -222260.4520 154.7466 -264799.8351 -222388.3578 154.7466 -2499.0954 -2078.8098 921491.4634 -2499.0954 -2078.8098
ENERGY: 92 21523.8221 18060.4537 5672.6738 194.0387 -335129.0786 22543.7115 0.0000 0.0000 44665.3079 -222469.0708 162.4801 -267134.3787 -222389.6058 162.4801 -1910.9683 -2078.9076 921491.4634 -1910.9683 -2078.9076
ENERGY: 93 18788.3598 18281.5996 5671.3716 200.9119 -334319.2924 22433.7892 0.0000 0.0000 46311.8833 -222631.3770 168.4699 -268943.2603 -222367.8860 168.4699 -1385.1718 -2068.2565 921491.4634 -1385.1718 -2068.2565
ENERGY: 94 18530.9327 19242.9916 5679.4418 207.1113 -333693.3061 22351.2077 0.0000 0.0000 45144.9171 -222536.7039 164.2248 -267681.6210 -222367.0864 164.2248 -1347.2599 -2063.4575 921491.4634 -1347.2599 -2063.4575
ENERGY: 95 20040.4585 20654.3437 5695.3526 212.0382 -333603.6977 22302.2586 0.0000 0.0000 42387.6998 -222311.5462 154.1948 -264699.2460 -222367.4633 154.1948 -1793.7081 -2083.6407 921491.4634 -1793.7081 -2083.6407
ENERGY: 96 20584.1063 22050.3789 5716.0483 215.1945 -334091.8990 22265.7316 0.0000 0.0000 40970.7077 -222289.7315 149.0402 -263260.4392 -222356.3659 149.0402 -2389.6989 -2142.8255 921491.4634 -2389.6989 -2142.8255
ENERGY: 97 19809.1309 22949.2011 5737.7476 216.2279 -334886.9639 22225.8322 0.0000 0.0000 41505.2399 -222443.5844 150.9847 -263948.8242 -222346.5814 150.9847 -2891.9374 -2214.1665 921491.4634 -2891.9374 -2214.1665
ENERGY: 98 19979.7557 22958.8353 5756.3117 214.8681 -335616.8430 22188.2114 0.0000 0.0000 41993.4227 -222525.4381 152.7605 -264518.8608 -222347.6397 152.7605 -3206.5490 -2272.3421 921491.4634 -3206.5490 -2272.3421
ENERGY: 99 22029.8952 22024.0794 5768.5777 211.0972 -336009.8229 22159.4701 0.0000 0.0000 41425.1770 -222391.5262 150.6934 -263816.7032 -222348.0703 150.6934 -3235.8098 -2296.7688 921491.4634 -3235.8098 -2296.7688
LDB: ============= START OF LOAD BALANCING ============== 51.1377
LDB: Largest compute 200 load 0.428856 is 1.2% of average load 36.726354
LDB: Average compute 0.051463 is 0.1% of average load 36.726354
LDB: Partitioning computes with target load 3.672635
LDB: Increased migratable compute count from 2736 to 2736
LDB: Largest unpartitionable compute is 0.055306
LDB: ============== END OF LOAD BALANCING =============== 51.1398
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 51.1407
Info: Initial time: 4 CPUs 0.473782 s/step 5.48359 days/ns 3219.34 MB memory
TIMING: 100 CPU: 48.3476, 0.472712/step Wall: 48.3476, 0.472712/step, 0.0525236 hours remaining, 3219.343750 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 100 23587.3020 20475.3728 5773.0375 205.1509 -335896.4622 22125.7987 0.0000 0.0000 41455.8052 -222273.9950 150.8048 -263729.8002 -222326.1725 150.8048 -2788.3920 -2294.3880 921491.4634 -2788.3920 -2294.3880
ENERGY: 101 22287.3000 18933.8500 5770.3900 197.5201 -335238.2411 22065.3980 0.0000 0.0000 43590.2957 -222393.4874 158.5695 -265983.7831 -222319.4706 158.5695 -1880.2674 -2262.6846 921491.4634 -1880.2674 -2262.6846
ENERGY: 102 19420.3335 17951.6560 5762.8059 188.8891 -334088.2232 21980.7895 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 18429.6589 17794.2510 5753.5002 180.0834 -332765.4443 21898.9792 0.0000 0.0000 46061.5884 -222647.3833 167.5594 -268708.9717 -222315.0114 167.5594 -521.9323 -2162.1475 921491.4634 -521.9323 -2162.1475
ENERGY: 104 20135.5161 18313.1191 5745.4365 171.9705 -331716.6190 21838.6802 0.0000 0.0000 43114.8219 -222397.0747 156.8399 -265511.8966 -222300.0341 156.8399 -904.7452 -2132.5694 921491.4634 -904.7452 -2132.5694
ENERGY: 105 21674.8146 19112.5119 5740.5773 165.3638 -331353.5903 21791.8563 0.0000 0.0000 40663.3132 -222205.1532 147.9220 -262868.4664 -222297.2861 147.9220 -1781.0302 -2140.0925 921491.4634 -1781.0302 -2140.0925
ENERGY: 106 20688.3525 19760.1603 5739.0355 160.9482 -331684.6910 21743.4748 0.0000 0.0000 41270.8909 -222321.8288 150.1322 -263592.7197 -222299.8102 150.1322 -2687.8654 -2192.8737 921491.4634 -2687.8654 -2192.8737
ENERGY: 107 18828.1851 20041.3660 5739.7936 159.1631 -332486.5660 21693.8616 0.0000 0.0000 43452.4231 -222571.7734 158.0680 -266024.1966 -222302.3923 158.0680 -3435.4055 -2264.9714 921491.4634 -3435.4055 -2264.9714
ENERGY: 108 19374.7527 19955.6335 5740.9974 160.1493 -333435.9264 21654.4583 0.0000 0.0000 43952.1729 -222597.7624 159.8859 -266549.9353 -222305.0563 159.8859 -3989.5484 -2325.7046 921491.4634 -3989.5484 -2325.7046
ENERGY: 109 22394.0522 19651.8555 5740.7059 163.7566 -334323.6679 21623.9120 0.0000 0.0000 42380.9039 -222368.4819 154.1701 -264749.3857 -222289.2482 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 19315.3192 5736.8740 169.5643 -334907.1601 21583.6717 0.0000 0.0000 41568.0399 -222222.9598 151.2131 -263790.9997 -222288.3777 151.2131 -3608.1963 -2356.1915 921491.4634 -3608.1963 -2356.1915
ENERGY: 111 22660.5937 19186.3868 5728.6091 176.9885 -335028.8261 21518.8536 0.0000 0.0000 43385.4035 -222371.9909 157.8242 -265757.3944 -222286.8995 157.8242 -2331.3777 -2338.2312 921491.4634 -2331.3777 -2338.2312
ENERGY: 112 19381.8200 19463.5170 5716.4074 185.3624 -334677.6374 21440.9490 0.0000 0.0000 45860.8185 -222628.7632 166.8291 -268489.5817 -222302.4567 166.8291 -894.2293 -2309.1964 921491.4634 -894.2293 -2309.1964
ENERGY: 113 18216.1582 20180.8085 5702.4491 194.0323 -334046.4825 21376.2232 0.0000 0.0000 45761.5815 -222615.2298 166.4681 -268376.8113 -222273.7399 166.4681 -55.6425 -2273.8625 921491.4634 -55.6425 -2273.8625
ENERGY: 114 19843.9972 21062.4096 5689.3793 202.2945 -333472.4289 21337.7637 0.0000 0.0000 42964.6871 -222371.8975 156.2937 -265336.5846 -222272.2451 156.2937 -128.5963 -2261.6571 921491.4634 -128.5963 -2261.6571
ENERGY: 115 21448.4485 21679.6563 5680.2429 209.5308 -333239.9679 21316.4508 0.0000 0.0000 40710.1057 -222195.5330 148.0922 -262905.6387 -222272.7005 148.0922 -905.3247 -2296.5621 921491.4634 -905.3247 -2296.5621
ENERGY: 116 20838.2582 21694.4197 5677.2615 215.2237 -333429.0367 21301.4964 0.0000 0.0000 41385.0932 -222317.2840 150.5476 -263702.3773 -222276.5255 150.5476 -2000.5239 -2380.1423 921491.4634 -2000.5239 -2380.1423
ENERGY: 117 19309.7303 21105.1712 5681.4214 219.0426 -333858.2253 21295.0742 0.0000 0.0000 43733.0004 -222514.7852 159.0886 -266247.7856 -222254.7022 159.0886 -3196.9893 -2479.5443 921491.4634 -3196.9893 -2479.5443
ENERGY: 118 19488.7486 20180.1711 5691.5867 220.7069 -334305.8417 21303.6951 0.0000 0.0000 44852.5146 -222568.4187 163.1611 -267420.9333 -222257.5955 163.1611 -4287.8518 -2560.8626 921491.4634 -4287.8518 -2560.8626
ENERGY: 119 21608.8170 19327.4368 5705.7183 220.1523 -334582.5765 21318.6507 0.0000 0.0000 43971.5399 -222430.2615 159.9564 -266401.8014 -222258.7216 159.9564 -4948.0951 -2603.4635 921491.4634 -4948.0951 -2603.4635
LDB: ============= START OF LOAD BALANCING ============== 60.5794
LDB: ============== END OF LOAD BALANCING =============== 60.5795
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 60.58
TIMING: 120 CPU: 57.7865, 0.47194/step Wall: 57.7865, 0.47194/step, 0.0498159 hours remaining, 3219.476562 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 5721.1111 217.5091 -334559.3219 21317.8986 0.0000 0.0000 42838.0031 -222342.5509 155.8329 -265180.5540 -222260.9692 155.8329 -4802.3838 -2609.8232 921491.4634 -4802.3838 -2609.8232
ENERGY: 121 22753.8286 18833.9839 5735.1155 213.1885 -334109.3885 21287.1663 0.0000 0.0000 42902.9083 -222383.1975 156.0690 -265286.1057 -222238.8454 156.0690 -3789.7329 -2573.0322 921491.4634 -3789.7329 -2573.0322
ENERGY: 122 20911.3204 19183.7909 5744.9150 207.6394 -333246.0908 21235.0875 0.0000 0.0000 43471.2679 -222492.0696 158.1365 -265963.3375 -222236.2047 158.1365 -2259.2350 -2503.9465 921491.4634 -2259.2350 -2503.9465
ENERGY: 123 19716.6566 19702.2260 5748.9495 201.5075 -332195.6663 21181.3172 0.0000 0.0000 43159.1487 -222485.8608 157.0011 -265645.0095 -222233.3014 157.0011 -827.7757 -2423.1751 921491.4634 -827.7757 -2423.1751
ENERGY: 124 19701.7330 20151.8501 5747.1965 195.4812 -331340.9821 21138.0467 0.0000 0.0000 42008.6530 -222398.0216 152.8159 -264406.6746 -222234.8507 152.8159 8.3516 -2371.2952 921491.4634 8.3516 -2371.2952
ENERGY: 125 19961.8490 20319.7041 5741.5018 190.2907 -331002.3873 21106.9631 0.0000 0.0000 41347.6161 -222334.4626 150.4113 -263682.0787 -222218.5350 150.4113 16.1240 -2370.5229 921491.4634 16.1240 -2370.5229
ENERGY: 126 19913.8781 20060.3739 5734.4100 186.3237 -331257.3386 21089.4917 0.0000 0.0000 41888.6057 -222384.2554 152.3792 -264272.8611 -222220.0402 152.3792 -757.3346 -2430.8872 921491.4634 -757.3346 -2430.8872
ENERGY: 127 20034.1248 19457.5518 5728.8730 183.8512 -331985.2680 21088.4979 0.0000 0.0000 43047.2721 -222445.0971 156.5941 -265492.3692 -222223.2516 156.5941 -2122.5054 -2533.3235 921491.4634 -2122.5054 -2533.3235
ENERGY: 128 20681.9269 18818.3078 5727.0308 182.9174 -332977.2827 21101.0436 0.0000 0.0000 44006.3126 -222459.7436 160.0829 -266466.0562 -222232.5706 160.0829 -3698.9566 -2655.1908 921491.4634 -3698.9566 -2655.1908
ENERGY: 129 21368.2886 18554.7977 5729.8505 183.4688 -333997.8250 21115.0501 0.0000 0.0000 44607.0894 -222439.2800 162.2683 -267046.3694 -222215.2564 162.2683 -4993.9821 -2763.9222 921491.4634 -4993.9821 -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 18898.7763 5736.4508 185.0194 -334776.0137 21118.0422 0.0000 0.0000 44811.1498 -222472.9665 163.0106 -267284.1163 -222216.5363 163.0106 -5536.0555 -2842.3154 921491.4634 -5536.0555 -2842.3154
ENERGY: 131 21530.9956 19804.6629 5745.0872 187.0957 -335083.2644 21105.7069 0.0000 0.0000 44221.5103 -222488.2058 160.8657 -266709.7161 -222215.1803 160.8657 -5164.7863 -2872.9597 921491.4634 -5164.7863 -2872.9597
ENERGY: 132 21696.5184 20951.9799 5753.4447 189.2233 -334841.7369 21081.3851 0.0000 0.0000 42732.1267 -222437.0589 155.4477 -265169.1856 -222222.8145 155.4477 -4015.6410 -2856.5554 921491.4634 -4015.6410 -2856.5554
ENERGY: 133 21569.7010 21939.4307 5759.4053 191.1377 -334187.7139 21049.8506 0.0000 0.0000 41346.5715 -222331.6171 150.4075 -263678.1886 -222209.0241 150.4075 -2436.6193 -2806.2333 921491.4634 -2436.6193 -2806.2333
ENERGY: 134 20380.1719 22407.7422 5761.0449 192.4922 -333420.8525 21018.0949 0.0000 0.0000 41320.1610 -222341.1454 150.3114 -263661.3064 -222206.0446 150.3114 -846.9781 -2759.4268 921491.4634 -846.9781 -2759.4268
ENERGY: 135 18735.1492 22221.9401 5757.7067 193.2251 -332860.3440 20999.0422 0.0000 0.0000 42497.1278 -222456.1529 154.5929 -264953.2807 -222204.4869 154.5929 191.9083 -2745.1432 921491.4634 191.9083 -2745.1432
ENERGY: 136 18381.4539 21453.0791 5750.0867 193.4037 -332655.7488 21006.3294 0.0000 0.0000 43348.3541 -222523.0418 157.6894 -265871.3959 -222211.0693 157.6894 198.1850 -2776.3543 921491.4634 198.1850 -2776.3543
ENERGY: 137 19975.5716 20347.8312 5740.3098 193.2572 -332832.5918 21040.1066 0.0000 0.0000 43092.4470 -222443.0683 156.7585 -265535.5153 -222209.8937 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 42784.9640 -222340.8739 155.6399 -265125.8378 -222213.1815 155.6399 -2704.7056 -2927.3525 921491.4634 -2704.7056 -2927.3525
ENERGY: 139 22116.0296 18330.1124 5724.2506 192.4679 -333575.3362 21115.6333 0.0000 0.0000 43705.6789 -222391.1635 158.9892 -266096.8425 -222217.3488 158.9892 -4443.4108 -3015.1529 921491.4634 -4443.4108 -3015.1529
TIMING: 140 CPU: 67.2174, 0.471549/step Wall: 67.2174, 0.471549/step, 0.0471549 hours remaining, 3219.800781 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 17997.1577 5722.1741 192.2140 -333726.9440 21127.4061 0.0000 0.0000 45144.2514 -222551.1431 164.2224 -267695.3945 -222224.0360 164.2224 -5617.7627 -3080.3638 921491.4634 -5617.7627 -3080.3638
ENERGY: 141 20605.2148 18251.9194 5725.3083 192.2642 -333525.1322 21120.3060 0.0000 0.0000 45039.8864 -222590.2330 163.8427 -267630.1194 -222215.3919 163.8427 -6017.5038 -3087.0005 921491.4634 -6017.5038 -3087.0005
ENERGY: 142 21702.7400 18860.4297 5732.9228 192.6003 -332879.0279 21093.2714 0.0000 0.0000 42868.0674 -222428.9961 155.9422 -265297.0635 -222213.3919 155.9422 -5532.0376 -3029.5546 921491.4634 -5532.0376 -3029.5546
ENERGY: 143 22457.6180 19468.7635 5743.5741 193.1827 -331957.5931 21040.0377 0.0000 0.0000 40797.9948 -222256.4222 148.4119 -263054.4170 -222209.6222 148.4119 -4179.8277 -2928.5086 921491.4634 -4179.8277 -2928.5086
ENERGY: 144 21007.3339 19787.0057 5755.2166 193.9151 -331097.8395 20965.2215 0.0000 0.0000 41087.3103 -222301.8364 149.4643 -263389.1467 -222194.0940 149.4643 -2265.2408 -2825.3503 921491.4634 -2265.2408 -2825.3503
ENERGY: 145 18390.7600 19760.7602 5765.7577 194.6436 -330692.1921 20892.9233 0.0000 0.0000 43191.0819 -222496.2655 157.1173 -265687.3474 -222180.9591 157.1173 -495.5029 -2742.5238 921491.4634 -495.5029 -2742.5238
ENERGY: 146 17494.3906 19517.0964 5773.0763 195.1974 -330883.4474 20850.7305 0.0000 0.0000 44468.0627 -222584.8936 161.7626 -267052.9563 -222180.0851 161.7626 380.5832 -2698.3695 921491.4634 380.5832 -2698.3695
ENERGY: 147 19349.0816 19284.4052 5776.1299 195.3841 -331633.2791 20843.7952 0.0000 0.0000 43729.9298 -222454.5533 159.0775 -266184.4831 -222180.7855 159.0775 12.4496 -2697.6200 921491.4634 12.4496 -2697.6200
ENERGY: 148 21731.1610 19240.1452 5775.1361 195.0156 -332748.3460 20852.0477 0.0000 0.0000 42647.1434 -222307.6970 155.1386 -264954.8404 -222173.9040 155.1386 -1313.5162 -2742.2255 921491.4634 -1313.5162 -2742.2255
ENERGY: 149 22154.0982 19476.6233 5771.6403 193.9272 -333952.9656 20853.5364 0.0000 0.0000 43165.2621 -222337.8782 157.0234 -265503.1403 -222149.8010 157.0234 -2998.4811 -2814.2281 921491.4634 -2998.4811 -2814.2281
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 150 21015.8993 19956.3836 5767.3089 192.0924 -334899.3754 20845.5771 0.0000 0.0000 44606.5898 -222515.5243 162.2665 -267122.1141 -222153.2665 162.2665 -4472.9373 -2881.9211 921491.4634 -4472.9373 -2881.9211
ENERGY: 151 20656.1100 20586.9277 5763.7530 189.5631 -335303.4338 20835.7247 0.0000 0.0000 44710.6379 -222560.7174 162.6450 -267271.3553 -222155.1378 162.6450 -5407.8406 -2907.6330 921491.4634 -5407.8406 -2907.6330
ENERGY: 152 21757.0224 21203.4204 5761.8055 186.4838 -335072.1088 20820.7501 0.0000 0.0000 42914.6705 -222427.9562 156.1118 -265342.6267 -222175.0514 156.1118 -5552.0272 -2878.0876 921491.4634 -5552.0272 -2878.0876
ENERGY: 153 22396.4537 21618.6023 5761.5688 183.0547 -334307.6860 20787.1624 0.0000 0.0000 41296.2811 -222264.5630 150.2245 -263560.8441 -222152.0203 150.2245 -4765.4777 -2800.4122 921491.4634 -4765.4777 -2800.4122
ENERGY: 154 20952.1344 21640.3346 5761.9239 179.5647 -333344.9136 20735.3659 0.0000 0.0000 41746.1293 -222329.4607 151.8609 -264075.5900 -222148.7914 151.8609 -3178.1875 -2707.3606 921491.4634 -3178.1875 -2707.3606
ENERGY: 155 18734.5492 21249.5939 5761.4993 176.3183 -332564.0956 20691.4724 0.0000 0.0000 43448.4575 -222502.2050 158.0535 -265950.6625 -222145.9853 158.0535 -1408.3064 -2623.9032 921491.4634 -1408.3064 -2623.9032
ENERGY: 156 18312.4485 20599.9073 5758.8570 173.6449 -332218.9144 20684.3829 0.0000 0.0000 44137.5523 -222552.1215 160.5603 -266689.6738 -222166.8044 160.5603 -219.5096 -2571.5313 921491.4634 -219.5096 -2571.5313
ENERGY: 157 20043.0838 19943.2665 5753.0946 171.8900 -332363.0655 20715.7865 0.0000 0.0000 43325.6935 -222410.2507 157.6070 -265735.9441 -222155.5006 157.6070 -38.8543 -2554.7665 921491.4634 -38.8543 -2554.7665
ENERGY: 158 21695.0847 19425.3238 5743.5667 171.3409 -332829.8098 20761.5805 0.0000 0.0000 42713.6821 -222319.2312 155.3806 -265032.9133 -222157.3217 155.3806 -715.5935 -2586.7969 921491.4634 -715.5935 -2586.7969
ENERGY: 159 21695.6536 19084.6409 5730.9315 172.1899 -333376.4002 20800.7929 0.0000 0.0000 43483.6005 -222408.5909 158.1814 -265892.1914 -222160.0966 158.1814 -1882.1012 -2660.7875 921491.4634 -1882.1012 -2660.7875
TIMING: 160 CPU: 76.6367, 0.470965/step Wall: 76.6367, 0.470965/step, 0.04448 hours remaining, 3219.988281 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 21093.2843 18859.3045 5717.0749 174.4915 -333735.9153 20833.5471 0.0000 0.0000 44515.8597 -222542.3532 161.9365 -267058.2129 -222175.6785 161.9365 -3202.8705 -2752.7604 921491.4634 -3202.8705 -2752.7604
ENERGY: 161 21561.6002 18685.5959 5704.9781 178.2042 -333710.7595 20865.7132 0.0000 0.0000 44220.7113 -222493.9565 160.8628 -266714.6679 -222160.9737 160.8628 -4385.1102 -2823.4851 921491.4634 -4385.1102 -2823.4851
ENERGY: 162 22512.8125 18508.1492 5697.2826 183.0024 -333202.6495 20887.8856 0.0000 0.0000 43070.6068 -222342.9103 156.6790 -265413.5171 -222161.4905 156.6790 -5004.1554 -2859.8871 921491.4634 -5004.1554 -2859.8871
ENERGY: 163 21937.9852 18346.8656 5696.1509 188.4544 -332368.8223 20884.6195 0.0000 0.0000 43005.6963 -222309.0504 156.4429 -265314.7467 -222160.7800 156.4429 -4776.8220 -2868.7270 921491.4634 -4776.8220 -2868.7270
ENERGY: 164 19652.8066 18261.0400 5702.5306 194.0206 -331567.4470 20861.9109 0.0000 0.0000 44426.5345 -222468.6038 161.6115 -266895.1383 -222170.9033 161.6115 -3836.1732 -2870.4449 921491.4634 -3836.1732 -2870.4449
ENERGY: 165 18074.0952 18343.8151 5716.1638 199.2019 -331183.0467 20849.6742 0.0000 0.0000 45425.8565 -222574.2400 165.2468 -268000.0965 -222153.1698 165.2468 -2737.5186 -2867.1447 921491.4634 -2737.5186 -2867.1447
ENERGY: 166 18979.7070 18650.1655 5734.9735 203.3281 -331407.1004 20870.8939 0.0000 0.0000 44483.6889 -222484.3435 161.8194 -266968.0324 -222151.2327 161.8194 -1964.3636 -2870.3840 921491.4634 -1964.3636 -2870.3840
ENERGY: 167 21026.8307 19216.2868 5755.9248 205.8794 -332212.1862 20917.6388 0.0000 0.0000 42775.8062 -222313.8195 155.6066 -265089.6257 -222150.5298 155.6066 -1671.2499 -2889.5868 921491.4634 -1671.2499 -2889.5868
ENERGY: 168 21619.4181 19999.6891 5775.3367 206.4584 -333382.4928 20963.4338 0.0000 0.0000 42492.3351 -222325.8217 154.5754 -264818.1568 -222149.7708 154.5754 -1735.9905 -2933.5977 921491.4634 -1735.9905 -2933.5977
ENERGY: 169 20648.4665 20870.4071 5789.9166 204.9287 -334596.5072 20994.5722 0.0000 0.0000 43600.1910 -222488.0252 158.6055 -266088.2162 -222133.5316 158.6055 -2095.8776 -2988.7948 921491.4634 -2095.8776 -2988.7948
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 21017.8093 0.0000 0.0000 43834.2689 -222570.5383 159.4570 -266404.8072 -222135.2421 159.4570 -2696.1967 -3030.4961 921491.4634 -2696.1967 -3030.4961
ENERGY: 171 22225.3641 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 -3373.1626 -3035.3578 921491.4634 -3373.1626 -3035.3578
ENERGY: 172 23612.5241 21689.2905 5788.4217 188.3823 -335345.7507 21036.2039 0.0000 0.0000 40787.7257 -222243.2026 148.3745 -263030.9283 -222132.3042 148.3745 -3754.4379 -3004.4813 921491.4634 -3754.4379 -3004.4813
ENERGY: 173 22089.5492 21081.4671 5776.7002 180.5475 -334414.6777 21003.0505 0.0000 0.0000 41986.3987 -222296.9646 152.7350 -264283.3633 -222121.1460 152.7350 -3608.5986 -2944.3814 921491.4634 -3608.5986 -2944.3814
ENERGY: 174 18699.8473 20250.6917 5763.7521 172.7179 -333314.9342 20954.5021 0.0000 0.0000 44924.4954 -222548.9277 163.4230 -267473.4231 -222120.6678 163.4230 -3086.0087 -2871.4631 921491.4634 -3086.0087 -2871.4631
ENERGY: 175 17219.9376 19455.5735 5752.1494 165.6559 -332464.6996 20928.3117 0.0000 0.0000 46291.0146 -222652.0569 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 -332124.2128 20943.2095 0.0000 0.0000 44722.5121 -222468.0277 162.6882 -267190.5398 -222127.3369 162.6882 -2658.3221 -2727.5044 921491.4634 -2658.3221 -2727.5044
ENERGY: 177 21863.3196 18664.1735 5738.9484 156.2659 -332371.2411 20981.6518 0.0000 0.0000 42714.2625 -222252.6195 155.3827 -264966.8820 -222125.5136 155.3827 -2870.6846 -2681.8089 921491.4634 -2870.6846 -2681.8089
ENERGY: 178 21917.7900 18733.9558 5737.6245 154.5770 -332975.2973 21015.2132 0.0000 0.0000 43101.1545 -222314.9824 156.7902 -265416.1368 -222126.1321 156.7902 -2936.2256 -2665.7683 921491.4634 -2936.2256 -2665.7683
ENERGY: 179 20058.5719 19018.0839 5738.2698 154.9022 -333648.1816 21038.3003 0.0000 0.0000 45070.9164 -222569.1371 163.9556 -267640.0535 -222127.1792 163.9556 -2805.2707 -2668.3444 921491.4634 -2805.2707 -2668.3444
TIMING: 180 CPU: 86.044, 0.470363/step Wall: 86.044, 0.470363/step, 0.04181 hours remaining, 3219.988281 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 19384.7963 5738.8341 156.9935 -334084.3521 21065.2915 0.0000 0.0000 45324.2214 -222643.9211 164.8771 -267968.1425 -222142.6344 164.8771 -2684.8629 -2671.3561 921491.4634 -2684.8629 -2671.3561
ENERGY: 181 22122.8094 19693.8082 5737.3498 160.4696 -334134.1965 21097.1422 0.0000 0.0000 42906.0429 -222416.5745 156.0804 -265322.6174 -222134.4681 156.0804 -2655.0378 -2656.7563 921491.4634 -2655.0378 -2656.7563
ENERGY: 182 23922.3457 19800.0772 5732.0748 164.8150 -333691.2981 21109.5293 0.0000 0.0000 40770.0179 -222192.4383 148.3101 -262962.4562 -222132.7634 148.3101 -2461.5986 -2635.7203 921491.4634 -2461.5986 -2635.7203
ENERGY: 183 22149.3487 19677.1533 5722.7616 169.5349 -332921.8736 21084.4910 0.0000 0.0000 41834.8234 -222283.7606 152.1836 -264118.5840 -222131.2589 152.1836 -1990.8047 -2626.5158 921491.4634 -1990.8047 -2626.5158
ENERGY: 184 18376.8757 19424.9915 5710.5469 174.1844 -332181.9080 21042.4478 0.0000 0.0000 44880.5528 -222572.3090 163.2631 -267452.8617 -222144.6141 163.2631 -1576.6177 -2645.2274 921491.4634 -1576.6177 -2645.2274
ENERGY: 185 16957.7745 19234.6874 5697.7241 178.4155 -331895.6962 21023.9442 0.0000 0.0000 46149.4988 -222653.6517 167.8792 -268803.1505 -222128.1655 167.8792 -1752.9884 -2679.2077 921491.4634 -1752.9884 -2679.2077
ENERGY: 186 19266.0407 19234.9572 5686.4352 181.9571 -332240.0938 21043.7458 0.0000 0.0000 44391.5887 -222435.3690 161.4844 -266826.9577 -222129.2886 161.4844 -2596.4733 -2731.4263 921491.4634 -2596.4733 -2731.4263
ENERGY: 187 22073.2968 19471.4305 5678.7398 184.6336 -333156.1127 21076.9264 0.0000 0.0000 42449.0056 -222222.0800 154.4178 -264671.0855 -222130.9078 154.4178 -3641.8536 -2802.0867 921491.4634 -3641.8536 -2802.0867
ENERGY: 188 22101.1830 19886.6775 5676.0120 186.3502 -334382.7611 21093.9043 0.0000 0.0000 43113.1615 -222325.4726 156.8338 -265438.6341 -222135.3908 156.8338 -4316.2655 -2887.0591 921491.4634 -4316.2655 -2887.0591
ENERGY: 189 20394.2461 20391.8603 5678.8863 187.1154 -335558.5039 21096.5839 0.0000 0.0000 45245.6388 -222564.1731 164.5912 -267809.8119 -222116.4323 164.5912 -4451.6369 -2950.0786 921491.4634 -4451.6369 -2950.0786
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 190 20342.0725 20848.4449 5686.3598 187.0164 -336318.7430 21106.5486 0.0000 0.0000 45533.2635 -222615.0374 165.6375 -268148.3009 -222116.1590 165.6375 -4141.9209 -2962.8210 921491.4634 -4141.9209 -2962.8210
ENERGY: 191 22534.8504 21157.2827 5696.5257 186.2614 -336419.5249 21124.8643 0.0000 0.0000 43330.7337 -222389.0066 157.6253 -265719.7403 -222114.1140 157.6253 -3471.5976 -2915.5481 921491.4634 -3471.5976 -2915.5481
ENERGY: 192 23768.4830 21244.3747 5706.8010 185.1520 -335814.4790 21125.1403 0.0000 0.0000 41560.2538 -222224.2741 151.1848 -263784.5280 -222108.6418 151.1848 -2412.4655 -2830.7903 921491.4634 -2412.4655 -2830.7903
ENERGY: 193 21710.8595 21097.1072 5714.9848 184.0569 -334711.3258 21092.9041 0.0000 0.0000 42578.8349 -222332.5782 154.8901 -264911.4132 -222093.8903 154.8901 -1181.4695 -2735.1546 921491.4634 -1181.4695 -2735.1546
ENERGY: 194 18383.3650 20711.5282 5719.3482 183.2863 -333492.4632 21054.1039 0.0000 0.0000 44867.8137 -222573.0180 163.2168 -267440.8316 -222092.1689 163.2168 -314.8317 -2651.4483 921491.4634 -314.8317 -2651.4483
ENERGY: 195 17581.7013 20169.9815 5719.7968 183.0839 -332603.8309 21048.2208 0.0000 0.0000 45307.7485 -222593.2980 164.8171 -267901.0466 -222091.6061 164.8171 -398.0879 -2592.7756 921491.4634 -398.0879 -2592.7756
ENERGY: 196 19755.8663 19594.9320 5717.4229 183.5644 -332319.6950 21082.8578 0.0000 0.0000 43603.6155 -222381.4361 158.6180 -265985.0516 -222096.3127 158.6180 -1480.5941 -2574.8092 921491.4634 -1480.5941 -2574.8092
ENERGY: 197 21700.3670 19122.7579 5714.1451 184.7200 -332668.2729 21129.4587 0.0000 0.0000 42574.3655 -222242.4587 154.8738 -264816.8242 -222086.7180 154.8738 -3040.7437 -2596.5495 921491.4634 -3040.7437 -2596.5495
ENERGY: 198 21224.0060 18800.3005 5711.3574 186.3640 -333385.4995 21161.1532 0.0000 0.0000 43911.2864 -222391.0320 159.7372 -266302.3184 -222090.4391 159.7372 -4381.6808 -2646.7680 921491.4634 -4381.6808 -2646.7680
ENERGY: 199 20113.4047 18634.4039 5710.3429 188.2374 -334151.8583 21182.1776 0.0000 0.0000 45722.9589 -222600.3330 166.3276 -268323.2919 -222093.2750 166.3276 -5152.2284 -2691.5412 921491.4634 -5152.2284 -2691.5412
LDB: ============= START OF LOAD BALANCING ============== 98.2479
LDB: Largest compute 200 load 0.424611 is 1.2% of average load 36.545465
LDB: Average compute 0.051200 is 0.1% of average load 36.545465
LDB: TIME 98.2498 LOAD: AVG 36.5455 MAX 37.6678 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3220.39 MB
LDB: TIME 98.2519 LOAD: AVG 36.5455 MAX 37.4694 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 TorusLB MEM: 3220.39 MB
LDB: ============== END OF LOAD BALANCING =============== 98.2538
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 98.2568
Info: Initial time: 4 CPUs 0.471026 s/step 5.45169 days/ns 3220.92 MB memory
TIMING: 200 CPU: 95.46, 0.470801/step Wall: 95.46, 0.470801/step, 0.0392334 hours remaining, 3220.917969 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 -334670.2807 21209.9246 0.0000 0.0000 45319.1601 -222569.9771 164.8586 -267889.1372 -222114.5244 164.8586 -5241.8524 -2703.6813 921491.4634 -5241.8524 -2703.6813
ENERGY: 201 23380.1029 18674.3332 5716.2802 191.4188 -334751.7128 21239.1339 0.0000 0.0000 43222.4695 -222327.9741 157.2315 -265550.4437 -222100.1078 157.2315 -4546.2004 -2661.1900 921491.4634 -4546.2004 -2661.1900
ENERGY: 202 23622.8117 18850.8450 5722.5980 192.1474 -334305.3004 21243.2750 0.0000 0.0000 42432.5588 -222241.0646 154.3580 -264673.6234 -222096.8290 154.3580 -3005.0519 -2588.0014 921491.4634 -3005.0519 -2588.0014
ENERGY: 203 20743.8946 19130.0390 5729.2400 192.0764 -333501.9372 21215.8253 0.0000 0.0000 44059.6986 -222431.1633 160.2771 -266490.8619 -222093.6426 160.2771 -1046.8259 -2512.4435 921491.4634 -1046.8259 -2512.4435
ENERGY: 204 17862.6126 19486.9557 5734.1463 191.2124 -332722.2200 21188.8401 0.0000 0.0000 45629.4719 -222628.9810 165.9875 -268258.4529 -222116.7002 165.9875 452.9931 -2462.2930 921491.4634 452.9931 -2462.2930
ENERGY: 205 18189.0792 19868.9415 5735.7153 189.6741 -332398.2552 21197.9184 0.0000 0.0000 44690.7148 -222526.2118 162.5725 -267216.9266 -222099.8061 162.5725 731.8533 -2447.6354 921491.4634 731.8533 -2447.6354
ENERGY: 206 20668.8902 20170.9987 5732.9811 187.6404 -332716.3434 21241.8390 0.0000 0.0000 42439.0584 -222274.9357 154.3816 -264713.9941 -222100.3398 154.3816 -230.6569 -2488.2938 921491.4634 -230.6569 -2488.2938
ENERGY: 207 21693.8031 20338.2892 5726.5434 185.3060 -333603.9791 21289.9000 0.0000 0.0000 42143.6914 -222226.4460 153.3072 -264370.1374 -222103.0933 153.3072 -1896.3478 -2585.9683 921491.4634 -1896.3478 -2585.9683
ENERGY: 208 20293.2701 20371.8904 5718.1572 182.8654 -334789.2373 21322.2409 0.0000 0.0000 44428.6270 -222472.1863 161.6191 -266900.8133 -222122.6312 161.6191 -3669.0641 -2719.7951 921491.4634 -3669.0641 -2719.7951
ENERGY: 209 19428.8170 20325.0059 5710.3389 180.5135 -335910.2408 21349.5043 0.0000 0.0000 46273.6801 -222642.3813 168.3309 -268916.0613 -222106.7898 168.3309 -5197.7272 -2836.6305 921491.4634 -5197.7272 -2836.6305
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 -336615.7763 21385.1094 0.0000 0.0000 45251.4334 -222516.0279 164.6123 -267767.4613 -222108.2013 164.6123 -6091.3661 -2896.2626 921491.4634 -6091.3661 -2896.2626
ENERGY: 211 24099.1928 19985.8632 5704.9373 176.9105 -336667.8923 21415.1476 0.0000 0.0000 43031.7285 -222254.1126 156.5376 -265285.8411 -222106.8539 156.5376 -5900.2976 -2885.1009 921491.4634 -5900.2976 -2885.1009
ENERGY: 212 23739.2710 19730.8222 5710.0295 176.0352 -336013.6226 21412.5982 0.0000 0.0000 42995.1639 -222249.7027 156.4046 -265244.8665 -222104.2319 156.4046 -4424.1003 -2820.3210 921491.4634 -4424.1003 -2820.3210
ENERGY: 213 20150.2161 19524.5248 5720.1722 175.9508 -334874.6443 21380.5550 0.0000 0.0000 45418.7806 -222504.4447 165.2210 -267923.2253 -222097.3835 165.2210 -2174.3119 -2725.0841 921491.4634 -2174.3119 -2725.0841
ENERGY: 214 17315.5530 19421.7448 5733.3059 176.6827 -333645.3936 21358.4484 0.0000 0.0000 46958.4702 -222681.1885 170.8220 -269639.6588 -222093.7408 170.8220 -143.6687 -2626.0578 921491.4634 -143.6687 -2626.0578
ENERGY: 215 18210.5057 19441.9743 5746.5772 178.1492 -332787.3322 21379.5595 0.0000 0.0000 45302.6746 -222527.8917 164.7987 -267830.5663 -222091.0447 164.7987 784.0013 -2554.0368 921491.4634 784.0013 -2554.0368
ENERGY: 216 20973.4717 19522.5061 5756.9571 180.1770 -332560.1061 21436.4835 0.0000 0.0000 42442.1788 -222248.3319 154.3930 -264690.5107 -222073.6157 154.3930 420.9901 -2541.5429 921491.4634 420.9901 -2541.5429
ENERGY: 217 21778.3867 19581.4819 5762.2416 182.5517 -333010.6758 21497.2704 0.0000 0.0000 41983.6751 -222225.0684 152.7251 -264208.7435 -222064.4466 152.7251 -882.1699 -2598.7244 921491.4634 -882.1699 -2598.7244
ENERGY: 218 20165.9156 19540.0890 5761.2415 184.9927 -333856.1147 21546.6560 0.0000 0.0000 44178.6837 -222478.5362 160.7099 -266657.2199 -222068.8156 160.7099 -2628.0652 -2703.9747 921491.4634 -2628.0652 -2703.9747
ENERGY: 219 19429.8639 19413.3931 5754.3577 187.2447 -334778.0708 21596.8807 0.0000 0.0000 45751.9298 -222644.4008 166.4329 -268396.3307 -222073.1721 166.4329 -4457.7331 -2810.5237 921491.4634 -4457.7331 -2810.5237
TIMING: 220 CPU: 104.878, 0.470892/step Wall: 104.878, 0.470892/step, 0.036625 hours remaining, 3220.917969 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 -335473.8432 21655.3183 0.0000 0.0000 44539.5740 -222505.6537 162.0227 -267045.2277 -222092.6291 162.0227 -5898.3511 -2876.6578 921491.4634 -5898.3511 -2876.6578
ENERGY: 221 24234.7390 19146.8279 5730.1601 190.4777 -335718.7276 21699.4243 0.0000 0.0000 42467.0190 -222250.0795 154.4833 -264717.0985 -222077.7837 154.4833 -6342.7098 -2884.3553 921491.4634 -6342.7098 -2884.3553
ENERGY: 222 23735.1223 19085.7309 5717.7679 191.2894 -335388.9916 21700.3076 0.0000 0.0000 42702.0391 -222256.7345 155.3383 -264958.7736 -222075.6640 155.3383 -5368.7280 -2838.7017 921491.4634 -5368.7280 -2838.7017
ENERGY: 223 20286.4336 19110.8427 5708.3528 191.5579 -334633.3916 21665.5241 0.0000 0.0000 45168.7533 -222501.9271 164.3115 -267670.6804 -222072.2459 164.3115 -3322.8077 -2753.9475 921491.4634 -3322.8077 -2753.9475
ENERGY: 224 17721.9819 19276.3018 5703.4616 191.3517 -333831.1561 21637.4892 0.0000 0.0000 46650.8782 -222649.6917 169.7031 -269300.5699 -222098.2847 169.7031 -1151.0970 -2650.6854 921491.4634 -1151.0970 -2650.6854
ENERGY: 225 18451.5609 19639.7350 5703.5482 190.8347 -333424.4650 21647.4588 0.0000 0.0000 45301.5806 -222489.7469 164.7947 -267791.3275 -222079.9380 164.7947 226.2572 -2563.9720 921491.4634 226.2572 -2563.9720
ENERGY: 226 20569.7732 20147.6376 5707.2430 190.0457 -333606.5696 21686.9380 0.0000 0.0000 43034.1678 -222270.7644 156.5465 -265304.9322 -222078.6804 156.5465 530.9032 -2526.3323 921491.4634 530.9032 -2526.3323
ENERGY: 227 21011.1675 20670.4533 5712.3895 189.0770 -334317.7221 21728.2283 0.0000 0.0000 42721.7946 -222284.6120 155.4101 -265006.4065 -222080.2098 155.4101 -104.6489 -2553.6074 921491.4634 -104.6489 -2553.6074
ENERGY: 228 19866.2927 21035.8344 5716.6482 188.0081 -335312.4265 21761.2923 0.0000 0.0000 44242.5386 -222501.8123 160.9422 -266744.3509 -222102.7892 160.9422 -1440.0181 -2625.9673 921491.4634 -1440.0181 -2625.9673
ENERGY: 229 19874.0812 21137.5587 5718.5477 187.0043 -336264.4465 21796.8119 0.0000 0.0000 44976.5837 -222573.8590 163.6125 -267550.4427 -222086.0489 163.6125 -3234.4607 -2710.7215 921491.4634 -3234.4607 -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 20926.2537 5717.1889 185.9786 -336838.6562 21834.6450 0.0000 0.0000 43751.0553 -222424.2893 159.1543 -266175.3445 -222088.6908 159.1543 -4902.3779 -2766.0557 921491.4634 -4902.3779 -2766.0557
ENERGY: 231 23806.6617 20470.3272 5713.0793 184.9073 -336794.0749 21849.7233 0.0000 0.0000 42506.4015 -222262.9746 154.6266 -264769.3761 -222089.4821 154.6266 -5730.6842 -2773.7615 921491.4634 -5730.6842 -2773.7615
ENERGY: 232 22812.6531 19886.6601 5707.7133 183.7520 -336072.1014 21820.0135 0.0000 0.0000 43315.5694 -222345.7401 157.5701 -265661.3095 -222098.2754 157.5701 -5301.5937 -2731.4986 921491.4634 -5301.5937 -2731.4986
ENERGY: 233 20035.6405 19318.2042 5703.4910 182.6157 -334889.2831 21760.7376 0.0000 0.0000 45350.0988 -222538.4952 164.9712 -267888.5941 -222089.6821 164.9712 -3899.2117 -2646.7387 921491.4634 -3899.2117 -2646.7387
ENERGY: 234 18553.6067 18856.0075 5702.3325 181.3395 -333642.4873 21712.9298 0.0000 0.0000 46049.0873 -222587.1839 167.5139 -268636.2712 -222086.3329 167.5139 -2187.7194 -2534.9737 921491.4634 -2187.7194 -2534.9737
ENERGY: 235 19419.0966 18603.4161 5705.8180 179.9133 -332789.1751 21702.6096 0.0000 0.0000 44750.4959 -222427.8257 162.7900 -267178.3215 -222083.1203 162.7900 -820.1737 -2429.4349 921491.4634 -820.1737 -2429.4349
ENERGY: 236 20566.0778 18629.1001 5714.2865 178.3391 -332585.8848 21721.5012 0.0000 0.0000 43477.4014 -222299.1787 158.1588 -265776.5801 -222073.0118 158.1588 -108.6482 -2371.7043 921491.4634 -108.6482 -2371.7043
ENERGY: 237 20196.0057 18940.2031 5726.8243 176.7459 -333068.3186 21749.0156 0.0000 0.0000 43898.3781 -222381.1459 159.6902 -266279.5239 -222063.3604 159.6902 -172.1587 -2373.2011 921491.4634 -172.1587 -2373.2011
ENERGY: 238 19419.4412 19404.0884 5740.6977 175.0128 -333964.3151 21778.9043 0.0000 0.0000 44901.2438 -222544.9269 163.3384 -267446.1707 -222065.9777 163.3384 -987.6012 -2425.5309 921491.4634 -987.6012 -2425.5309
ENERGY: 239 20428.8615 19846.5440 5752.8836 173.1946 -334966.8377 21816.7509 0.0000 0.0000 44416.4635 -222532.1396 161.5749 -266948.6031 -222068.9824 161.5749 -2385.1780 -2499.0796 921491.4634 -2385.1780 -2499.0796
TIMING: 240 CPU: 114.285, 0.470365/step Wall: 114.285, 0.470365/step, 0.0339708 hours remaining, 3220.917969 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 22861.0418 20119.9136 5760.6910 171.4213 -335766.3624 21854.4253 0.0000 0.0000 42641.4777 -222357.3918 155.1180 -264998.8695 -222074.0952 155.1180 -3844.9084 -2568.3896 921491.4634 -3844.9084 -2568.3896
ENERGY: 241 23920.0051 20195.4874 5762.7124 169.9827 -336129.3251 21865.1032 0.0000 0.0000 41957.8936 -222258.1406 152.6313 -264216.0342 -222063.9157 152.6313 -4724.4491 -2616.3453 921491.4634 -4724.4491 -2616.3453
ENERGY: 242 22110.7715 20111.8210 5758.5348 169.0441 -335904.8196 21831.0567 0.0000 0.0000 43526.8720 -222396.7194 158.3388 -265923.5914 -222063.5735 158.3388 -4623.1689 -2633.0913 921491.4634 -4623.1689 -2633.0913
ENERGY: 243 19462.3621 19969.6447 5749.3614 168.8705 -335233.7069 21770.4748 0.0000 0.0000 45537.0690 -222575.9244 165.6513 -268112.9934 -222061.6673 165.6513 -3760.4506 -2614.6992 921491.4634 -3760.4506 -2614.6992
ENERGY: 244 18822.2465 19849.3936 5737.4544 169.6534 -334482.6012 21720.5676 0.0000 0.0000 45629.1662 -222554.1193 165.9864 -268183.2856 -222078.7770 165.9864 -2667.7300 -2573.2150 921491.4634 -2667.7300 -2573.2150
ENERGY: 245 20148.2369 19811.7601 5725.7785 171.4559 -334087.5949 21701.2470 0.0000 0.0000 44168.5248 -222360.5916 160.6730 -266529.1165 -222068.6365 160.6730 -1771.6902 -2533.5455 921491.4634 -1771.6902 -2533.5455
ENERGY: 246 20878.5481 19853.7025 5716.8932 174.1558 -334213.1207 21705.0851 0.0000 0.0000 43600.4183 -222284.3177 158.6063 -265884.7360 -222067.4295 158.6063 -1173.7930 -2523.3912 921491.4634 -1173.7930 -2523.3912
ENERGY: 247 19868.5287 19979.6440 5712.7400 177.5412 -334802.1842 21719.8455 0.0000 0.0000 44912.1912 -222431.6936 163.3782 -267343.8848 -222068.1393 163.3782 -983.0000 -2552.5931 921491.4634 -983.0000 -2552.5931
ENERGY: 248 19035.4924 20164.4296 5713.8450 181.3144 -335623.1353 21746.4311 0.0000 0.0000 46185.9362 -222595.6865 168.0117 -268781.6228 -222090.3127 168.0117 -1359.1246 -2608.3066 921491.4634 -1359.1246 -2608.3066
ENERGY: 249 20484.3304 20353.6193 5719.1623 185.0800 -336433.0065 21788.9034 0.0000 0.0000 45370.8152 -222531.0959 165.0466 -267901.9111 -222082.9711 165.0466 -2308.0285 -2671.2385 921491.4634 -2308.0285 -2671.2385
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 250 23155.2055 20422.5256 5726.1009 188.5682 -336907.4408 21832.9289 0.0000 0.0000 43252.1659 -222329.9457 157.3395 -265582.1116 -222084.2878 157.3395 -3365.2094 -2722.3879 921491.4634 -3365.2094 -2722.3879
ENERGY: 251 24002.1397 20302.5996 5731.6573 191.5295 -336816.8447 21849.8673 0.0000 0.0000 42475.2392 -222263.8121 154.5132 -264739.0513 -222084.8989 154.5132 -3958.0338 -2753.0723 921491.4634 -3958.0338 -2753.0723
ENERGY: 252 21994.9041 20013.1599 5733.2541 193.8023 -336093.2675 21826.9296 0.0000 0.0000 43905.3720 -222425.8456 159.7157 -266331.2175 -222091.3304 159.7157 -3843.4682 -2758.0338 921491.4634 -3843.4682 -2758.0338
ENERGY: 253 19499.8638 19667.1122 5729.5496 195.2411 -334977.1806 21784.0537 0.0000 0.0000 45520.0191 -222581.3411 165.5893 -268101.3602 -222082.7205 165.5893 -3300.1274 -2735.8132 921491.4634 -3300.1274 -2735.8132
ENERGY: 254 19073.0882 19348.2296 5720.5008 195.9622 -333839.8798 21752.6525 0.0000 0.0000 45220.9195 -222528.5271 164.5013 -267749.4466 -222080.4686 164.5013 -2707.1338 -2696.1701 921491.4634 -2707.1338 -2696.1701
ENERGY: 255 20324.2312 19109.4102 5707.6062 196.0620 -333099.9233 21746.1516 0.0000 0.0000 43667.4212 -222349.0410 158.8501 -266016.4621 -222078.3975 158.8501 -2282.5425 -2662.7814 921491.4634 -2282.5425 -2662.7814
ENERGY: 256 20899.4410 18950.9578 5693.4518 195.6570 -332975.5974 21757.6848 0.0000 0.0000 43181.1612 -222297.2438 157.0812 -265478.4050 -222071.2739 157.0812 -2042.2409 -2664.5199 921491.4634 -2042.2409 -2664.5199
ENERGY: 257 20029.5653 18878.1874 5681.1759 194.7976 -333481.0041 21780.2420 0.0000 0.0000 44488.5468 -222428.4891 161.8371 -266917.0359 -222060.1684 161.8371 -2035.5362 -2692.1442 921491.4634 -2035.5362 -2692.1442
ENERGY: 258 19453.5866 18882.0667 5673.2911 193.6684 -334373.1546 21817.5078 0.0000 0.0000 45796.2577 -222556.7762 166.5942 -268353.0339 -222062.0608 166.5942 -2331.2327 -2737.1920 921491.4634 -2331.2327 -2737.1920
ENERGY: 259 20717.7707 18984.1030 5671.3007 192.3773 -335369.5278 21871.0067 0.0000 0.0000 45431.1554 -222501.8139 165.2661 -267932.9693 -222063.7306 165.2661 -2890.3669 -2780.4961 921491.4634 -2890.3669 -2780.4961
TIMING: 260 CPU: 123.682, 0.469866/step Wall: 123.682, 0.469866/step, 0.0313244 hours remaining, 3221.222656 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 260 22744.9541 19188.2464 5675.1875 191.0393 -336169.7728 21924.7894 0.0000 0.0000 44083.4305 -222362.1255 160.3634 -266445.5560 -222069.6812 160.3634 -3407.4792 -2810.9878 921491.4634 -3407.4792 -2810.9878
ENERGY: 261 23215.5571 19485.4657 5683.6413 189.7700 -336523.9799 21953.3903 0.0000 0.0000 43676.0233 -222320.1322 158.8814 -265996.1555 -222052.8235 158.8814 -3555.3693 -2822.8648 921491.4634 -3555.3693 -2822.8648
ENERGY: 262 21606.2723 19814.6778 5694.0656 188.7122 -336291.7858 21947.6074 0.0000 0.0000 44601.6345 -222438.8159 162.2485 -267040.4504 -222052.4322 162.2485 -3214.7560 -2810.4637 921491.4634 -3214.7560 -2810.4637
ENERGY: 263 19781.1228 20140.5623 5703.8103 187.9445 -335614.9712 21924.4741 0.0000 0.0000 45349.7770 -222527.2803 164.9700 -267877.0573 -222051.1546 164.9700 -2647.8115 -2773.3903 921491.4634 -2647.8115 -2773.3903
ENERGY: 264 19385.2260 20436.4306 5710.6950 187.5052 -334855.9512 21907.7773 0.0000 0.0000 44751.4783 -222476.8388 162.7936 -267228.3172 -222069.1983 162.7936 -2191.1927 -2723.5294 921491.4634 -2191.1927 -2723.5294
ENERGY: 265 19946.8416 20681.9925 5713.6241 187.4392 -334395.6633 21906.0164 0.0000 0.0000 43607.6374 -222352.1120 158.6326 -265959.7495 -222054.3371 158.6326 -2038.0574 -2683.6034 921491.4634 -2038.0574 -2683.6034
ENERGY: 266 20048.7899 20788.8700 5712.1327 187.6137 -334399.4578 21914.4805 0.0000 0.0000 43399.3797 -222348.1912 157.8750 -265747.5709 -222054.3634 157.8750 -2130.7242 -2664.5956 921491.4634 -2130.7242 -2664.5956
ENERGY: 267 19648.0906 20691.2677 5707.0583 187.8501 -334831.4856 21930.8374 0.0000 0.0000 44220.2169 -222446.1646 160.8610 -266666.3815 -222055.6584 160.8610 -2435.4235 -2662.6783 921491.4634 -2435.4235 -2662.6783
ENERGY: 268 19962.9161 20375.7515 5700.1930 187.9286 -335513.7450 21959.1258 0.0000 0.0000 44823.5377 -222504.2923 163.0557 -267327.8301 -222075.9874 163.0557 -2903.2125 -2658.6181 921491.4634 -2903.2125 -2658.6181
ENERGY: 269 21396.7812 19927.1702 5694.0390 187.7639 -336221.0661 21997.2161 0.0000 0.0000 44586.5099 -222431.5857 162.1935 -267018.0957 -222066.1972 162.1935 -3401.4128 -2647.2949 921491.4634 -3401.4128 -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 -336650.6774 22028.8071 0.0000 0.0000 44308.0075 -222365.2737 161.1804 -266673.2813 -222067.0433 161.1804 -3583.3633 -2617.7583 921491.4634 -3583.3633 -2617.7583
ENERGY: 271 22345.5822 19078.8065 5690.0209 186.1610 -336571.7891 22035.2501 0.0000 0.0000 44829.4473 -222406.5211 163.0772 -267235.9684 -222066.8385 163.0772 -3261.2173 -2569.2622 921491.4634 -3261.2173 -2569.2622
ENERGY: 272 21021.5583 18896.0662 5692.8269 184.9335 -335921.4613 22015.0580 0.0000 0.0000 45607.7076 -222503.3108 165.9083 -268111.0184 -222081.1570 165.9083 -2551.9682 -2501.8804 921491.4634 -2551.9682 -2501.8804
ENERGY: 273 20123.2136 18932.9081 5697.5118 183.8526 -334925.7012 21985.5296 0.0000 0.0000 45502.7161 -222499.9694 165.5264 -268002.6854 -222069.0457 165.5264 -1837.1975 -2434.6759 921491.4634 -1837.1975 -2434.6759
ENERGY: 274 20074.7417 19121.4863 5701.6806 183.0070 -333931.6258 21965.2977 0.0000 0.0000 44478.5175 -222406.8950 161.8006 -266885.4125 -222066.8027 161.8006 -1366.5213 -2384.6634 921491.4634 -1366.5213 -2384.6634
ENERGY: 275 20005.4318 19374.0681 5703.3424 182.5376 -333318.5604 21960.8300 0.0000 0.0000 43741.9683 -222350.3823 159.1213 -266092.3505 -222065.7690 159.1213 -1269.7931 -2374.8868 921491.4634 -1269.7931 -2374.8868
ENERGY: 276 19401.8503 19594.7508 5701.2547 182.4904 -333292.1281 21971.0410 0.0000 0.0000 44028.5271 -222412.2138 160.1637 -266440.7410 -222072.9393 160.1637 -1580.1301 -2417.6040 921491.4634 -1580.1301 -2417.6040
ENERGY: 277 19149.2972 19724.7160 5695.5210 182.9396 -333864.3453 21997.2387 0.0000 0.0000 44632.8111 -222481.8215 162.3619 -267114.6327 -222061.0986 162.3619 -2311.7545 -2498.0544 921491.4634 -2311.7545 -2498.0544
ENERGY: 278 20199.4576 19713.7760 5686.9122 183.6585 -334821.1001 22041.3359 0.0000 0.0000 44532.2540 -222463.7059 161.9961 -266995.9599 -222063.4129 161.9961 -3254.8156 -2593.7696 921491.4634 -3254.8156 -2593.7696
ENERGY: 279 21984.3648 19593.9431 5677.5176 184.5187 -335888.5797 22096.4199 0.0000 0.0000 43975.0879 -222376.7277 159.9693 -266351.8156 -222065.2021 159.9693 -4044.3212 -2682.8389 921491.4634 -4044.3212 -2682.8389
TIMING: 280 CPU: 133.073, 0.469536/step Wall: 133.073, 0.469536/step, 0.0286939 hours remaining, 3221.222656 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 280 22859.3229 19458.4367 5670.0026 185.3899 -336752.6628 22145.1354 0.0000 0.0000 44066.7337 -222367.6417 160.3027 -266434.3753 -222073.4245 160.3027 -4286.3891 -2748.0545 921491.4634 -4286.3891 -2748.0545
ENERGY: 281 22172.5958 19445.1183 5667.0588 186.2206 -337154.6798 22172.1192 0.0000 0.0000 45063.2421 -222448.3251 163.9277 -267511.5671 -222064.8516 163.9277 -3881.2949 -2782.5901 921491.4634 -3881.2949 -2782.5901
ENERGY: 282 20943.7898 19615.5378 5669.9796 186.8360 -336942.5030 22176.7655 0.0000 0.0000 45823.3368 -222526.2575 166.6927 -268349.5943 -222063.3314 166.6927 -2992.3270 -2779.3667 921491.4634 -2992.3270 -2779.3667
ENERGY: 283 20432.1060 19966.6614 5678.8137 187.1634 -336251.9197 22171.0649 0.0000 0.0000 45328.8518 -222487.2585 164.8939 -267816.1103 -222060.8457 164.8939 -2008.7735 -2748.2305 921491.4634 -2008.7735 -2748.2305
ENERGY: 284 20506.3999 20401.8821 5692.0830 187.1346 -335412.6296 22166.2910 0.0000 0.0000 44071.4478 -222387.3912 160.3198 -266458.8390 -222061.5537 160.3198 -1267.2791 -2712.3901 921491.4634 -1267.2791 -2712.3901
ENERGY: 285 20203.3288 20789.9628 5707.3564 186.7145 -334827.1962 22167.0166 0.0000 0.0000 43418.2629 -222354.5542 157.9437 -265772.8171 -222053.5964 157.9437 -1010.8438 -2700.0819 921491.4634 -1010.8438 -2700.0819
ENERGY: 286 19396.6310 20966.5621 5721.5031 185.8230 -334658.1145 22176.6864 0.0000 0.0000 43785.6880 -222425.2210 159.2803 -266210.9089 -222054.0580 159.2803 -1306.7502 -2717.2846 921491.4634 -1306.7502 -2717.2846
ENERGY: 287 19176.1190 20856.7822 5731.9346 184.4714 -334918.1476 22200.2911 0.0000 0.0000 44282.9436 -222485.6057 161.0892 -266768.5493 -222055.7251 161.0892 -2148.9613 -2753.3343 921491.4634 -2148.9613 -2753.3343
ENERGY: 288 20263.2087 20475.2851 5736.9557 182.7335 -335468.3146 22237.9038 0.0000 0.0000 44116.9903 -222455.2375 160.4855 -266572.2278 -222066.9053 160.4855 -3310.5879 -2790.1553 921491.4634 -3310.5879 -2790.1553
ENERGY: 289 21886.4833 19928.6979 5736.1905 180.7560 -336126.9120 22279.0691 0.0000 0.0000 43733.4511 -222382.2641 159.0903 -266115.7152 -222062.2724 159.0903 -4368.9813 -2809.8749 921491.4634 -4368.9813 -2809.8749
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 290 22615.9843 19325.5266 5730.3279 178.6973 -336571.4572 22308.2175 0.0000 0.0000 44027.4232 -222385.2802 160.1597 -266412.7035 -222063.4683 160.1597 -4815.3285 -2796.0389 921491.4634 -4815.3285 -2796.0389
ENERGY: 291 22115.7701 18802.2910 5721.4122 176.7646 -336554.3556 22315.5631 0.0000 0.0000 44963.0864 -222459.4683 163.5634 -267422.5546 -222063.1774 163.5634 -4450.6672 -2738.1108 921491.4634 -4450.6672 -2738.1108
ENERGY: 292 21262.5908 18472.4017 5712.2431 175.1751 -335987.2698 22302.8785 0.0000 0.0000 45560.3452 -222501.6354 165.7360 -268061.9806 -222072.5160 165.7360 -3435.4154 -2639.3511 921491.4634 -3435.4154 -2639.3511
ENERGY: 293 20783.4660 18411.7344 5705.7252 174.1484 -335092.9705 22279.1183 0.0000 0.0000 45283.4158 -222455.3624 164.7286 -267738.7783 -222061.5454 164.7286 -2166.7336 -2517.2544 921491.4634 -2166.7336 -2517.2544
ENERGY: 294 20398.6128 18589.6438 5703.5791 173.8101 -334179.1787 22254.0801 0.0000 0.0000 44662.2336 -222397.2192 162.4689 -267059.4528 -222058.8850 162.4689 -1006.6042 -2405.5592 921491.4634 -1006.6042 -2405.5592
ENERGY: 295 19706.6743 18924.3584 5706.2255 174.2141 -333602.5017 22236.6570 0.0000 0.0000 44449.5910 -222404.7813 161.6954 -266854.3723 -222057.5860 161.6954 -311.5567 -2335.1538 921491.4634 -311.5567 -2335.1538
ENERGY: 296 19122.8992 19301.4534 5712.5929 175.3096 -333576.4728 22236.1191 0.0000 0.0000 44573.6027 -222454.4959 162.1465 -267028.0986 -222067.3938 162.1465 -347.2084 -2322.9739 921491.4634 -347.2084 -2322.9739
ENERGY: 297 19439.7490 19641.8019 5720.7182 176.9777 -334148.9756 22258.2527 0.0000 0.0000 44466.2676 -222445.2086 161.7561 -266911.4761 -222050.8186 161.7561 -1189.5387 -2359.0875 921491.4634 -1189.5387 -2359.0875
ENERGY: 298 20578.5046 19886.6666 5727.8935 178.9488 -335137.5240 22299.1413 0.0000 0.0000 44067.5342 -222398.8350 160.3056 -266466.3692 -222053.6275 160.3056 -2519.0813 -2427.9308 921491.4634 -2519.0813 -2427.9308
ENERGY: 299 21598.9656 20050.9662 5731.9440 180.9390 -336266.8204 22346.0660 0.0000 0.0000 43977.6319 -222380.3077 159.9785 -266357.9396 -222056.3728 159.9785 -3820.1263 -2506.2687 921491.4634 -3820.1263 -2506.2687
LDB: ============= START OF LOAD BALANCING ============== 145.277
LDB: Largest compute 200 load 0.519684 is 1.1% of average load 45.586984
LDB: Average compute 0.063871 is 0.1% of average load 45.586984
LDB: TIME 145.279 LOAD: AVG 45.587 MAX 47.0205 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.57 MB
LDB: TIME 145.28 LOAD: AVG 45.587 MAX 47.0205 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 RefineTorusLB MEM: 3221.57 MB
LDB: TIME 145.297 LOAD: AVG 45.587 MAX 46.0885 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.57 MB
LDB: ============== END OF LOAD BALANCING =============== 145.298
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 145.299
Info: Initial time: 4 CPUs 0.469878 s/step 5.43841 days/ns 3221.57 MB memory
TIMING: 300 CPU: 142.47, 0.469829/step Wall: 142.47, 0.469829/step, 0.0261016 hours remaining, 3221.574219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 300 21869.9882 20174.1890 5731.6695 182.6816 -337209.9031 22385.4782 0.0000 0.0000 44423.7994 -222442.0973 161.6016 -266865.8967 -222076.5869 161.6016 -4600.9407 -2563.6018 921491.4634 -4600.9407 -2563.6018
ENERGY: 301 21754.7697 20299.7853 5727.3852 184.0330 -337665.1001 22409.6629 0.0000 0.0000 44817.7465 -222471.7175 163.0346 -267289.4640 -222059.2469 163.0346 -4657.8462 -2584.2292 921491.4634 -4657.8462 -2584.2292
ENERGY: 302 21723.0646 20395.7908 5720.2599 184.8676 -337483.0153 22416.9294 0.0000 0.0000 44599.2669 -222442.8361 162.2399 -267042.1030 -222057.3400 162.2399 -3958.8648 -2554.2735 921491.4634 -3958.8648 -2554.2735
ENERGY: 303 21512.5328 20430.0801 5712.5286 185.2198 -336784.9551 22409.2051 0.0000 0.0000 44154.6908 -222380.6980 160.6226 -266535.3888 -222054.2089 160.6226 -2717.2718 -2487.9821 921491.4634 -2717.2718 -2487.9821
ENERGY: 304 20579.5057 20379.6044 5706.6112 185.2163 -335895.7344 22392.3089 0.0000 0.0000 44259.5530 -222392.9349 161.0041 -266652.4879 -222063.7236 161.0041 -1310.8210 -2411.5371 921491.4634 -1310.8210 -2411.5371
ENERGY: 305 19294.2489 20267.1925 5704.5649 185.0761 -335184.3676 22377.9878 0.0000 0.0000 44903.5549 -222451.7425 163.3468 -267355.2974 -222049.0629 163.3468 -285.4666 -2359.8439 921491.4634 -285.4666 -2359.8439
ENERGY: 306 18813.6234 20091.4461 5706.8791 184.8700 -334861.4714 22380.1172 0.0000 0.0000 45195.6068 -222488.9287 164.4092 -267684.5355 -222048.9452 164.4092 -34.4475 -2342.9900 921491.4634 -34.4475 -2342.9900
ENERGY: 307 19699.8291 19880.2870 5712.8835 184.6555 -334994.2780 22404.6081 0.0000 0.0000 44676.1361 -222435.8788 162.5195 -267112.0148 -222050.4563 162.5195 -686.7125 -2362.0196 921491.4634 -686.7125 -2362.0196
ENERGY: 308 21066.5788 19666.1168 5720.7563 184.4262 -335495.7179 22443.3092 0.0000 0.0000 44039.4392 -222375.0912 160.2034 -266414.5304 -222060.2283 160.2034 -1960.6041 -2406.6006 921491.4634 -1960.6041 -2406.6006
ENERGY: 309 21696.0234 19507.1879 5728.2464 184.2113 -336171.4698 22480.8022 0.0000 0.0000 44190.3406 -222384.6579 160.7523 -266574.9985 -222050.0296 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 19421.0239 5732.7586 183.9063 -336693.8611 22505.8458 0.0000 0.0000 44871.0065 -222470.5925 163.2284 -267341.5990 -222052.4940 163.2284 -4424.6314 -2515.2222 921491.4634 -4424.6314 -2515.2222
ENERGY: 311 21459.6722 19421.2608 5732.5580 183.4896 -336798.7867 22515.0561 0.0000 0.0000 44986.9606 -222499.7894 163.6502 -267486.7500 -222053.3070 163.6502 -4795.7694 -2523.0992 921491.4634 -4795.7694 -2523.0992
ENERGY: 312 21894.2737 19475.0868 5727.0397 182.9545 -336390.8678 22507.7150 0.0000 0.0000 44171.5548 -222432.2432 160.6840 -266603.7979 -222064.5093 160.6840 -4390.5734 -2479.7746 921491.4634 -4390.5734 -2479.7746
ENERGY: 313 21935.6984 19529.7472 5717.1322 182.3602 -335633.4777 22483.0131 0.0000 0.0000 43439.9887 -222345.5378 158.0227 -265785.5265 -222050.9855 158.0227 -3324.4414 -2406.1160 921491.4634 -3324.4414 -2406.1160
ENERGY: 314 20774.0373 19507.1857 5704.6248 181.6523 -334801.1007 22445.5166 0.0000 0.0000 43813.5134 -222374.5706 159.3815 -266188.0840 -222048.2692 159.3815 -1862.2383 -2326.9766 921491.4634 -1862.2383 -2326.9766
ENERGY: 315 19161.1204 19408.2597 5692.2116 180.8666 -334233.4704 22410.8359 0.0000 0.0000 44907.4426 -222472.7336 163.3609 -267380.1762 -222046.1398 163.3609 -549.3942 -2270.2360 921491.4634 -549.3942 -2270.2360
ENERGY: 316 18669.4293 19303.6209 5682.5270 180.0732 -334172.3645 22398.3990 0.0000 0.0000 45428.4345 -222509.8806 165.2562 -267938.3151 -222062.0710 165.2562 64.5861 -2251.8059 921491.4634 64.5861 -2251.8059
ENERGY: 317 19739.5966 19309.4453 5677.5265 179.4130 -334705.9338 22416.0670 0.0000 0.0000 44959.2151 -222424.6702 163.5493 -267383.8853 -222046.6270 163.5493 -296.1489 -2282.4174 921491.4634 -296.1489 -2282.4174
ENERGY: 318 21109.3875 19471.3044 5677.4840 178.9393 -335675.6975 22454.1810 0.0000 0.0000 44425.4196 -222358.9818 161.6075 -266784.4014 -222048.7805 161.6075 -1378.4200 -2356.1402 921491.4634 -1378.4200 -2356.1402
ENERGY: 319 21567.4384 19787.0343 5681.4413 178.7485 -336801.6067 22496.5475 0.0000 0.0000 44691.1804 -222399.2163 162.5742 -267090.3967 -222051.9251 162.5742 -2725.8797 -2457.2025 921491.4634 -2725.8797 -2457.2025
TIMING: 320 CPU: 151.654, 0.4592/step Wall: 151.654, 0.4592/step, 0.02296 hours remaining, 3221.574219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 320 21393.3835 20196.2690 5687.3971 178.9168 -337738.1157 22532.5476 0.0000 0.0000 45250.4874 -222499.1144 164.6088 -267749.6018 -222076.2070 164.6088 -3895.6021 -2553.5001 921491.4634 -3895.6021 -2553.5001
ENERGY: 321 21615.1672 20628.0217 5693.0806 179.5146 -338181.7100 22557.3347 0.0000 0.0000 45018.7804 -222489.8110 163.7660 -267508.5914 -222064.2787 163.7660 -4609.2358 -2621.5362 921491.4634 -4609.2358 -2621.5362
ENERGY: 322 22179.0068 20957.0455 5696.1855 180.4970 -337965.9627 22565.0704 0.0000 0.0000 43989.5238 -222398.6336 160.0218 -266388.1575 -222063.6576 160.0218 -4596.8828 -2640.5012 921491.4634 -4596.8828 -2640.5012
ENERGY: 323 21976.7005 21085.8079 5695.4506 181.8003 -337194.0743 22550.8104 0.0000 0.0000 43361.4901 -222342.0145 157.7372 -265703.5046 -222061.4464 157.7372 -3808.3604 -2616.6943 921491.4634 -3808.3604 -2616.6943
ENERGY: 324 20558.5069 20952.0213 5690.8581 183.3007 -336170.3973 22520.5742 0.0000 0.0000 43857.2498 -222407.8862 159.5406 -266265.1360 -222068.7481 159.5406 -2506.6899 -2573.6930 921491.4634 -2506.6899 -2573.6930
ENERGY: 325 19096.1753 20584.7378 5683.7432 184.8441 -335297.0511 22494.0545 0.0000 0.0000 44763.3952 -222490.1009 162.8369 -267253.4962 -222060.9511 162.8369 -1264.0245 -2529.6545 921491.4634 -1264.0245 -2529.6545
ENERGY: 326 18959.6361 20052.8005 5675.9627 186.2078 -334820.0103 22490.4170 0.0000 0.0000 44971.8222 -222483.1641 163.5951 -267454.9863 -222059.6108 163.5951 -572.2142 -2503.0557 921491.4634 -572.2142 -2503.0557
ENERGY: 327 20020.7820 19506.2795 5669.7116 187.2139 -334851.2529 22513.0146 0.0000 0.0000 44550.7424 -222403.5088 162.0634 -266954.2513 -222059.8759 162.0634 -657.4991 -2506.5013 921491.4634 -657.4991 -2506.5013
ENERGY: 328 20934.1978 19092.0093 5666.7484 187.7399 -335303.4712 22549.7454 0.0000 0.0000 44493.2355 -222379.7949 161.8542 -266873.0304 -222061.7260 161.8542 -1393.2038 -2547.3518 921491.4634 -1393.2038 -2547.3518
ENERGY: 329 21066.6664 18910.0877 5668.0553 187.7546 -335996.4128 22586.9567 0.0000 0.0000 45124.3165 -222452.5756 164.1499 -267576.8921 -222059.3367 164.1499 -2499.2290 -2610.9951 921491.4634 -2499.2290 -2610.9951
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 330 21142.6833 18933.5043 5673.1988 187.2569 -336566.3120 22617.7581 0.0000 0.0000 45495.0147 -222516.8958 165.4984 -268011.9105 -222062.1151 165.4984 -3602.9589 -2673.3212 921491.4634 -3602.9589 -2673.3212
ENERGY: 331 21864.6855 19091.0591 5680.9136 186.3262 -336735.1754 22637.2716 0.0000 0.0000 44806.2165 -222468.7030 162.9927 -267274.9194 -222063.3973 162.9927 -4373.7647 -2707.8811 921491.4634 -4373.7647 -2707.8811
ENERGY: 332 22513.8607 19292.8540 5689.3391 185.0893 -336383.5024 22636.4046 0.0000 0.0000 43697.6287 -222368.3260 158.9600 -266065.9548 -222061.8460 158.9600 -4514.5070 -2704.7030 921491.4634 -4514.5070 -2704.7030
ENERGY: 333 21854.9976 19482.7897 5696.6505 183.7309 -335681.4585 22608.9731 0.0000 0.0000 43501.2419 -222353.0747 158.2456 -265854.3166 -222052.0751 158.2456 -3943.3086 -2666.2161 921491.4634 -3943.3086 -2666.2161
ENERGY: 334 20023.4851 19603.2614 5701.0454 182.3864 -334880.5303 22564.8644 0.0000 0.0000 44357.3052 -222448.1824 161.3597 -266805.4876 -222049.6959 161.3597 -2855.3038 -2607.1876 921491.4634 -2855.3038 -2607.1876
ENERGY: 335 18726.9584 19647.0448 5701.6423 181.1975 -334325.9456 22528.7347 0.0000 0.0000 45026.6265 -222513.7413 163.7945 -267540.3678 -222047.5431 163.7945 -1753.1269 -2542.6964 921491.4634 -1753.1269 -2542.6964
ENERGY: 336 19127.9134 19639.0994 5698.6022 180.2744 -334271.7857 22519.6999 0.0000 0.0000 44649.6649 -222456.5316 162.4232 -267106.1964 -222055.6201 162.4232 -1093.5005 -2488.8701 921491.4634 -1093.5005 -2488.8701
ENERGY: 337 20420.1633 19649.7061 5693.3319 179.7347 -334824.3558 22536.4224 0.0000 0.0000 43995.5998 -222349.3976 160.0439 -266344.9974 -222040.1025 160.0439 -1064.7182 -2460.5859 921491.4634 -1064.7182 -2460.5859
ENERGY: 338 21007.5745 19722.4641 5687.5590 179.5437 -335808.8619 22564.1946 0.0000 0.0000 44285.9172 -222361.6088 161.1000 -266647.5260 -222041.5958 161.1000 -1500.9497 -2462.8575 921491.4634 -1500.9497 -2462.8575
ENERGY: 339 20742.6009 19892.4863 5683.2969 179.6501 -336924.5158 22593.0219 0.0000 0.0000 45359.3478 -222474.1120 165.0048 -267833.4598 -222043.8630 165.0048 -2199.9374 -2485.1214 921491.4634 -2199.9374 -2485.1214
TIMING: 340 CPU: 160.835, 0.459051/step Wall: 160.835, 0.459051/step, 0.0204023 hours remaining, 3221.574219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 340 20898.6066 20139.5371 5681.9995 179.9655 -337821.3677 22621.7138 0.0000 0.0000 45758.5728 -222540.9724 166.4571 -268299.5452 -222070.3952 166.4571 -2966.9707 -2503.9483 921491.4634 -2966.9707 -2503.9483
ENERGY: 341 22051.8625 20407.8961 5684.3134 180.4786 -338209.1661 22646.3200 0.0000 0.0000 44797.5818 -222440.7136 162.9613 -267238.2955 -222054.5346 162.9613 -3585.3812 -2498.5441 921491.4634 -3585.3812 -2498.5441
ENERGY: 342 22895.9213 20582.1010 5689.2420 181.0293 -337942.4470 22653.2573 0.0000 0.0000 43612.4987 -222328.3974 158.6503 -265940.8961 -222054.3601 158.6503 -3711.7545 -2460.9854 921491.4634 -3711.7545 -2460.9854
ENERGY: 343 21993.5595 20596.8905 5695.1198 181.5548 -337132.3415 22633.1275 0.0000 0.0000 43686.5572 -222345.5321 158.9197 -266032.0893 -222053.2447 158.9197 -3217.8262 -2399.3474 921491.4634 -3217.8262 -2399.3474
ENERGY: 344 19898.5080 20447.2067 5699.9573 182.0106 -336095.2676 22596.5931 0.0000 0.0000 44790.9361 -222480.0560 162.9371 -267270.9920 -222071.3578 162.9371 -2338.1159 -2329.7491 921491.4634 -2338.1159 -2329.7491
ENERGY: 345 18694.7359 20199.0882 5702.3270 182.4513 -335224.1276 22568.7539 0.0000 0.0000 45351.4657 -222525.3056 164.9762 -267876.7713 -222058.0555 164.9762 -1576.2389 -2261.7959 921491.4634 -1576.2389 -2261.7959
ENERGY: 346 19350.9890 19892.9542 5701.0894 182.7368 -334783.0723 22565.1339 0.0000 0.0000 44652.5016 -222437.6673 162.4335 -267090.1689 -222056.8256 162.4335 -1239.3021 -2211.7780 921491.4634 -1239.3021 -2211.7780
ENERGY: 347 20669.8295 19583.9410 5696.3949 182.8447 -334881.4388 22581.1984 0.0000 0.0000 43831.1326 -222336.0976 159.4456 -266167.2302 -222056.9474 159.4456 -1358.8145 -2194.9211 921491.4634 -1358.8145 -2194.9211
ENERGY: 348 21062.2471 19315.9903 5689.3479 182.7918 -335425.6671 22604.2203 0.0000 0.0000 44195.9875 -222375.0821 160.7729 -266571.0696 -222064.0949 160.7729 -1766.2766 -2218.9157 921491.4634 -1766.2766 -2218.9157
ENERGY: 349 20718.9514 19143.3232 5681.9007 182.6959 -336197.3786 22630.4377 0.0000 0.0000 45349.6294 -222490.4401 164.9695 -267840.0696 -222056.3110 164.9695 -2336.6406 -2270.6249 921491.4634 -2336.6406 -2270.6249
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 350 21009.3450 19066.8677 5675.7227 182.5405 -336836.8359 22661.9757 0.0000 0.0000 45710.0735 -222530.3107 166.2807 -268240.3843 -222058.0878 166.2807 -2896.5508 -2326.8867 921491.4634 -2896.5508 -2326.8867
ENERGY: 351 22235.3179 19085.8717 5672.3994 182.3762 -337072.3451 22693.2960 0.0000 0.0000 44770.4136 -222432.6705 162.8625 -267203.0841 -222058.6357 162.8625 -3254.0185 -2369.0507 921491.4634 -3254.0185 -2369.0507
ENERGY: 352 22912.9248 19180.1284 5672.7329 182.2243 -336794.7860 22708.6922 0.0000 0.0000 43795.3992 -222342.6841 159.3156 -266138.0833 -222059.3897 159.3156 -3190.0135 -2394.0289 921491.4634 -3190.0135 -2394.0289
ENERGY: 353 21825.9775 19344.0940 5676.6445 182.1014 -336147.6554 22699.4235 0.0000 0.0000 44043.1855 -222376.2290 160.2170 -266419.4146 -222047.6762 160.2170 -2709.1541 -2407.4663 921491.4634 -2709.1541 -2407.4663
ENERGY: 354 19814.0381 19544.5094 5682.7360 181.9868 -335375.1827 22676.8669 0.0000 0.0000 44983.0757 -222491.9698 163.6361 -267475.0455 -222046.2242 163.6361 -2040.9898 -2415.4741 921491.4634 -2040.9898 -2415.4741
ENERGY: 355 18879.8418 19773.7510 5689.2466 181.9196 -334823.9960 22664.4423 0.0000 0.0000 45120.2678 -222514.5270 164.1351 -267634.7948 -222044.8381 164.1351 -1600.3168 -2424.6826 921491.4634 -1600.3168 -2424.6826
ENERGY: 356 19622.4371 20015.8109 5694.4280 181.9402 -334758.7696 22674.4081 0.0000 0.0000 44153.0886 -222416.6566 160.6168 -266569.7452 -222053.0963 160.6168 -1622.0263 -2446.8265 921491.4634 -1622.0263 -2446.8265
ENERGY: 357 20687.2713 20255.1055 5697.1707 182.0215 -335288.0650 22700.2950 0.0000 0.0000 43438.0179 -222328.1831 158.0156 -265766.2010 -222042.2331 158.0156 -2061.3607 -2486.6662 921491.4634 -2061.3607 -2486.6662
ENERGY: 358 20785.4067 20424.8428 5696.9832 182.1295 -336225.9483 22730.2420 0.0000 0.0000 44019.5824 -222386.7617 160.1311 -266406.3441 -222043.9946 160.1311 -2636.8581 -2541.3593 921491.4634 -2636.8581 -2541.3593
ENERGY: 359 20493.6441 20484.4983 5694.4424 182.1894 -337270.5932 22762.0669 0.0000 0.0000 45152.8980 -222500.8541 164.2538 -267653.7521 -222046.1002 164.2538 -3161.2177 -2593.4281 921491.4634 -3161.2177 -2593.4281
TIMING: 360 CPU: 170.009, 0.45873/step Wall: 170.009, 0.45873/step, 0.0178395 hours remaining, 3221.574219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 360 21112.5811 20418.0333 5690.9151 182.1442 -338077.5510 22797.1679 0.0000 0.0000 45362.4570 -222514.2524 165.0162 -267876.7094 -222065.3877 165.0162 -3505.9502 -2622.8571 921491.4634 -3505.9502 -2622.8571
ENERGY: 361 22462.8274 20259.6925 5688.3191 181.9496 -338397.1527 22827.2222 0.0000 0.0000 44580.8521 -222396.2898 162.1729 -266977.1419 -222052.4541 162.1729 -3542.5441 -2618.5018 921491.4634 -3542.5441 -2618.5018
ENERGY: 362 22808.6002 20031.2789 5688.3203 181.6679 -338079.7614 22835.7527 0.0000 0.0000 44200.9552 -222333.1862 160.7909 -266534.1414 -222051.2757 160.7909 -3087.0695 -2583.1905 921491.4634 -3087.0695 -2583.1905
ENERGY: 363 21303.6021 19794.1188 5692.1162 181.3427 -337235.0092 22818.0653 0.0000 0.0000 45033.6627 -222412.1015 163.8201 -267445.7642 -222049.5300 163.8201 -2242.6818 -2529.7064 921491.4634 -2242.6818 -2529.7064
ENERGY: 364 19323.8976 19612.6013 5699.8913 181.0103 -336175.2002 22790.5194 0.0000 0.0000 46034.3490 -222532.9313 167.4603 -268567.2803 -222068.5919 167.4603 -1420.0425 -2476.3757 921491.4634 -1420.0425 -2476.3757
ENERGY: 365 18830.5840 19548.3419 5710.7558 180.6857 -335316.0973 22775.7832 0.0000 0.0000 45760.0890 -222509.8578 166.4626 -268269.9468 -222057.4403 166.4626 -1100.2607 -2433.4823 921491.4634 -1100.2607 -2433.4823
ENERGY: 366 19854.2639 19578.5648 5722.5902 180.3919 -334923.1934 22780.3503 0.0000 0.0000 44422.2474 -222384.7850 161.5959 -266807.0323 -222057.2778 161.5959 -1392.6926 -2417.6863 921491.4634 -1392.6926 -2417.6863
ENERGY: 367 20741.0597 19662.8833 5732.9484 180.1165 -335098.3163 22794.3495 0.0000 0.0000 43662.6187 -222324.3401 158.8326 -265986.9589 -222058.3714 158.8326 -2104.1274 -2437.9269 921491.4634 -2104.1274 -2437.9269
ENERGY: 368 20561.5939 19748.2119 5739.6691 179.8275 -335728.0878 22808.6653 0.0000 0.0000 44272.8410 -222417.2792 161.0524 -266690.1202 -222068.2911 161.0524 -2928.4886 -2487.3070 921491.4634 -2928.4886 -2487.3070
ENERGY: 369 20346.9678 19812.6206 5741.6369 179.5048 -336580.3312 22825.3360 0.0000 0.0000 45155.6312 -222518.6339 164.2638 -267674.2651 -222061.1000 164.2638 -3666.9890 -2542.4574 921491.4634 -3666.9890 -2542.4574
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 370 21302.3705 19815.7283 5738.6027 179.1429 -337296.0558 22846.3050 0.0000 0.0000 44920.4947 -222493.4115 163.4084 -267413.9062 -222062.2625 163.4084 -4081.4435 -2576.8189 921491.4634 -4081.4435 -2576.8189
ENERGY: 371 22799.2771 19758.4808 5731.5881 178.8004 -337606.4372 22861.3511 0.0000 0.0000 43904.8964 -222372.0432 159.7139 -266276.9397 -222061.9337 159.7139 -3956.1479 -2578.2817 921491.4634 -3956.1479 -2578.2817
ENERGY: 372 22964.3597 19665.2851 5722.4283 178.5955 -337391.7873 22854.0837 0.0000 0.0000 43672.6558 -222334.3793 158.8691 -266007.0351 -222060.3196 158.8691 -3189.3381 -2552.6173 921491.4634 -3189.3381 -2552.6173
ENERGY: 373 21253.1597 19603.3417 5713.4759 178.7080 -336784.3117 22822.4881 0.0000 0.0000 44782.9954 -222430.1429 162.9082 -267213.1382 -222050.3114 162.9082 -2037.0649 -2511.6657 921491.4634 -2037.0649 -2511.6657
ENERGY: 374 19285.9366 19613.0720 5706.5680 179.1985 -336019.1237 22785.5048 0.0000 0.0000 45912.3283 -222536.5156 167.0164 -268448.8439 -222048.2690 167.0164 -983.4306 -2469.0311 921491.4634 -983.4306 -2469.0311
ENERGY: 375 18893.7029 19735.2393 5703.0316 180.0533 -335443.7689 22766.6833 0.0000 0.0000 45660.9724 -222504.0861 166.1021 -268165.0586 -222047.0944 166.1021 -539.4861 -2439.8661 921491.4634 -539.4861 -2439.8661
ENERGY: 376 19884.0274 19962.1762 5703.2010 181.1433 -335321.8633 22772.8700 0.0000 0.0000 44434.3279 -222384.1175 161.6399 -266818.4454 -222050.5529 161.6399 -874.6222 -2439.6903 921491.4634 -874.6222 -2439.6903
ENERGY: 377 20646.4610 20251.1591 5706.5521 182.3248 -335763.5802 22794.3773 0.0000 0.0000 43848.2757 -222334.4302 159.5080 -266182.7059 -222041.4012 159.5080 -1819.5858 -2472.4985 921491.4634 -1819.5858 -2472.4985
ENERGY: 378 20473.8100 20495.6592 5711.4639 183.2952 -336584.2278 22821.5836 0.0000 0.0000 44474.7539 -222423.6620 161.7869 -266898.4159 -222044.3967 161.7869 -2972.9873 -2523.3498 921491.4634 -2972.9873 -2523.3498
ENERGY: 379 20419.4576 20623.8790 5716.2160 183.8420 -337495.6094 22854.5152 0.0000 0.0000 45185.6416 -222512.0581 164.3729 -267697.6998 -222047.0128 164.3729 -3997.4171 -2563.3072 921491.4634 -3997.4171 -2563.3072
TIMING: 380 CPU: 179.177, 0.458379/step Wall: 179.177, 0.458379/step, 0.0152793 hours remaining, 3221.574219 MB of memory in use.
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 380 21458.1129 20605.4119 5719.3306 183.8284 -338176.3451 22892.6528 0.0000 0.0000 44833.7904 -222483.2181 163.0930 -267317.0085 -222063.6480 163.0930 -4580.2701 -2564.2101 921491.4634 -4580.2701 -2564.2101
ENERGY: 381 22824.3125 20467.0310 5720.1164 183.2929 -338395.2410 22923.6568 0.0000 0.0000 43906.3006 -222370.5308 159.7191 -266276.8314 -222053.0347 159.7191 -4470.7194 -2514.6121 921491.4634 -4470.7194 -2514.6121
ENERGY: 382 22844.1903 20220.4986 5718.3197 182.2157 -338010.6532 22930.5471 0.0000 0.0000 43766.5299 -222348.3519 159.2106 -266114.8818 -222051.0363 159.2106 -3524.7148 -2418.5488 921491.4634 -3524.7148 -2418.5488
ENERGY: 383 21263.6993 19910.9246 5714.6670 180.7420 -337128.0227 22911.2843 0.0000 0.0000 44707.9444 -222438.7611 162.6352 -267146.7055 -222048.1880 162.6352 -2023.0803 -2294.0132 921491.4634 -2023.0803 -2294.0132
ENERGY: 384 19625.4114 19596.0353 5710.5349 179.0647 -336052.0488 22884.2532 0.0000 0.0000 45539.1834 -222517.5659 165.6590 -268056.7492 -222062.0926 165.6590 -569.2381 -2166.9358 921491.4634 -569.2381 -2166.9358
ENERGY: 385 19327.8182 19356.8911 5707.7751 177.4354 -335210.6403 22871.6141 0.0000 0.0000 45299.7172 -222469.3890 164.7879 -267769.1063 -222051.0994 164.7879 215.3513 -2064.3637 921491.4634 215.3513 -2064.3637
ENERGY: 386 19981.2275 19220.9464 5707.6637 175.9385 -334865.1819 22880.7955 0.0000 0.0000 44519.8588 -222378.7517 161.9510 -266898.6104 -222051.0438 161.9510 122.6668 -2011.2429 921491.4634 122.6668 -2011.2429
ENERGY: 387 20367.2861 19202.4844 5710.9354 174.6759 -335109.8727 22905.2741 0.0000 0.0000 44377.1818 -222372.0350 161.4320 -266749.2168 -222053.0051 161.4320 -738.9587 -2019.1690 921491.4634 -738.9587 -2019.1690
ENERGY: 388 20282.3987 19280.0167 5717.2934 173.7038 -335824.1517 22938.2897 0.0000 0.0000 44972.7763 -222459.6730 163.5986 -267432.4493 -222067.4816 163.5986 -2063.8554 -2076.2821 921491.4634 -2063.8554 -2076.2821
ENERGY: 389 20685.9713 19431.2564 5725.6290 173.0778 -336772.2801 22978.5916 0.0000 0.0000 45279.3795 -222498.3744 164.7139 -267777.7539 -222059.2964 164.7139 -3501.7339 -2158.1992 921491.4634 -3501.7339 -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 21929.5051 19598.7449 5733.9032 172.7580 -337596.2510 23021.3359 0.0000 0.0000 44698.9839 -222441.0201 162.6026 -267140.0040 -222061.4794 162.6026 -4540.4923 -2229.7774 921491.4634 -4540.4923 -2229.7774
ENERGY: 391 22937.3143 19764.3496 5740.3107 172.7562 -338017.7274 23051.7296 0.0000 0.0000 43987.0073 -222364.2597 160.0126 -266351.2670 -222061.6920 160.0126 -4746.5206 -2270.9349 921491.4634 -4746.5206 -2270.9349
ENERGY: 392 22488.0359 19924.0529 5743.6079 173.0775 -337898.4684 23055.0069 0.0000 0.0000 44125.3370 -222389.3503 160.5158 -266514.6873 -222067.3166 160.5158 -3965.0288 -2276.9603 921491.4634 -3965.0288 -2276.9603
ENERGY: 393 20924.3595 20087.8867 5743.5041 173.6901 -337346.1125 23032.5723 0.0000 0.0000 44913.3821 -222470.7177 163.3825 -267384.0998 -222058.1708 163.3825 -2525.7427 -2257.0111 921491.4634 -2525.7427 -2257.0111
ENERGY: 394 19713.0846 20210.4902 5740.1180 174.4904 -336587.4365 23002.1140 0.0000 0.0000 45247.1175 -222500.0217 164.5966 -267747.1393 -222054.8626 164.5966 -988.4120 -2227.7234 921491.4634 -988.4120 -2227.7234
ENERGY: 395 19644.4020 20265.5067 5734.3763 175.3161 -335972.1480 22982.1016 0.0000 0.0000 44739.8940 -222430.5513 162.7514 -267170.4453 -222052.2371 162.7514 57.9319 -2215.1749 921491.4634 57.9319 -2215.1749
ENERGY: 396 20000.9211 20248.4506 5727.6303 175.9620 -335765.9668 22978.8835 0.0000 0.0000 44270.3053 -222363.8140 161.0432 -266634.1193 -222050.8947 161.0432 285.8962 -2246.0849 921491.4634 285.8962 -2246.0849
ENERGY: 397 19906.7785 20200.7711 5721.4919 176.2273 -336102.8174 22990.0371 0.0000 0.0000 44712.8677 -222394.6440 162.6531 -267107.5116 -222042.6598 162.6531 -376.0864 -2327.2103 921491.4634 -376.0864 -2327.2103
ENERGY: 398 19692.8116 20133.3592 5716.9813 176.0456 -336812.3377 23014.0582 0.0000 0.0000 45592.7324 -222486.3494 165.8538 -268079.0818 -222045.7220 165.8538 -1710.2238 -2443.6966 921491.4634 -1710.2238 -2443.6966
ENERGY: 399 20395.5107 20061.2891 5714.6367 175.4775 -337634.0282 23050.4583 0.0000 0.0000 45731.2029 -222505.4529 166.3575 -268236.6559 -222049.1601 166.3575 -3349.4393 -2564.3620 921491.4634 -3349.4393 -2564.3620
LDB: ============= START OF LOAD BALANCING ============== 191.177
LDB: Largest compute 230 load 0.520817 is 1.1% of average load 45.552194
LDB: Average compute 0.063813 is 0.1% of average load 45.552194
LDB: TIME 191.179 LOAD: AVG 45.5522 MAX 45.878 PROXIES: TOTAL 112 MAXPE 28 MAXPATCH 1 None MEM: 3221.57 MB
LDB: TIME 191.18 LOAD: AVG 45.5522 MAX 45.878 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.57 MB
LDB: TIME 191.18 LOAD: AVG 45.5522 MAX 45.878 PROXIES: TOTAL 114 MAXPE 30 MAXPATCH 2 RefineTorusLB MEM: 3221.57 MB
LDB: ============== END OF LOAD BALANCING =============== 191.18
Info: useSync: 1 useProxySync: 0
LDB: =============== DONE WITH MIGRATION ================ 191.181
Info: Benchmark time: 4 CPUs 0.458722 s/step 5.30928 days/ns 3221.57 MB memory
TIMING: 400 CPU: 188.346, 0.458453/step Wall: 188.346, 0.458453/step, 0.0127348 hours remaining, 3221.574219 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 21983.9555 19981.4882 5714.2278 174.7230 -338264.6725 23090.3525 0.0000 0.0000 44890.2685 -222429.6570 163.2985 -267319.9256 -222060.6831 163.2985 -4748.6078 -2656.9999 921491.4634 -4748.6078 -2656.9999
ENERGY: 401 23053.7071 19909.1477 5715.0562 174.0724 -338477.1021 23114.9564 0.0000 0.0000 44157.6681 -222352.4943 160.6335 -266510.1624 -222050.1989 160.6335 -5384.8815 -2700.1795 921491.4634 -5384.8815 -2700.1795
ENERGY: 402 22444.0479 19835.9107 5715.8942 173.8391 -338107.6285 23109.6375 0.0000 0.0000 44436.8101 -222391.4889 161.6489 -266828.2991 -222049.2225 161.6489 -4939.3795 -2681.7025 921491.4634 -4939.3795 -2681.7025
ENERGY: 403 20784.9694 19778.4827 5715.7218 174.2695 -337239.9783 23077.8400 0.0000 0.0000 45225.5966 -222483.0984 164.5183 -267708.6950 -222046.6853 164.5183 -3613.5978 -2605.7429 921491.4634 -3613.5978 -2605.7429
ENERGY: 404 19687.5953 19735.4027 5713.8114 175.5084 -336169.1142 23038.2898 0.0000 0.0000 45313.8397 -222504.6670 164.8393 -267818.5066 -222060.2372 164.8393 -1967.0749 -2494.0440 921491.4634 -1967.0749 -2494.0440
ENERGY: 405 19798.8802 19696.7724 5710.0280 177.6162 -335317.9350 23008.3945 0.0000 0.0000 44511.4438 -222414.7998 161.9204 -266926.2437 -222047.5590 161.9204 -627.4751 -2380.7864 921491.4634 -627.4751 -2380.7864
ENERGY: 406 20210.3505 19614.0442 5704.4964 180.4779 -334953.8239 22994.4761 0.0000 0.0000 43902.7666 -222347.2122 159.7062 -266249.9788 -222046.2405 159.7062 66.0350 -2300.4797 921491.4634 66.0350 -2300.4797
ENERGY: 407 20044.4889 19493.9064 5698.1032 183.8794 -335181.5234 22996.8159 0.0000 0.0000 44376.0637 -222388.2660 161.4279 -266764.3297 -222047.0771 161.4279 -41.3222 -2272.9971 921491.4634 -41.3222 -2272.9971
ENERGY: 408 19735.8470 19387.6643 5692.2151 187.5226 -335902.8217 23017.8172 0.0000 0.0000 45394.4122 -222487.3432 165.1324 -267881.7554 -222063.5311 165.1324 -920.8282 -2294.1556 921491.4634 -920.8282 -2294.1556
ENERGY: 409 20350.1187 19376.4607 5688.4775 191.1593 -336896.6844 23057.9921 0.0000 0.0000 45733.6059 -222498.8703 166.3663 -268232.4762 -222051.6704 166.3663 -2367.4920 -2346.9325 921491.4634 -2367.4920 -2346.9325
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 410 21850.5210 19470.1801 5687.6649 194.4179 -337813.1842 23106.2028 0.0000 0.0000 45077.0715 -222427.1260 163.9780 -267504.1975 -222054.6427 163.9780 -3838.6211 -2402.0240 921491.4634 -3838.6211 -2402.0240
ENERGY: 411 22931.8000 19651.0975 5689.8740 197.0388 -338354.2241 23140.9045 0.0000 0.0000 44380.5348 -222362.9746 161.4442 -266743.5093 -222056.2114 161.4442 -4745.1590 -2436.8801 921491.4634 -4745.1590 -2436.8801
ENERGY: 412 22535.8949 19878.8219 5694.3233 198.8205 -338356.4969 23146.2935 0.0000 0.0000 44499.5086 -222402.8342 161.8770 -266902.3427 -222068.4597 161.8770 -4717.2137 -2436.3027 921491.4634 -4717.2137 -2436.3027
ENERGY: 413 21130.1417 20138.5247 5699.9334 199.7191 -337872.5315 23125.1116 0.0000 0.0000 45113.2143 -222465.8868 164.1095 -267579.1011 -222055.3452 164.1095 -3850.6268 -2398.9548 921491.4634 -3850.6268 -2398.9548
ENERGY: 414 19987.3857 20381.5505 5705.1135 199.5118 -337122.7795 23094.4558 0.0000 0.0000 45271.6527 -222483.1096 164.6858 -267754.7623 -222052.1622 164.6858 -2501.3241 -2333.9463 921491.4634 -2501.3241 -2333.9463
ENERGY: 415 19745.2667 20572.1258 5708.7452 198.1487 -336456.1971 23071.1992 0.0000 0.0000 44733.2272 -222427.4844 162.7272 -267160.7116 -222049.0345 162.7272 -1174.6452 -2266.5614 921491.4634 -1174.6452 -2266.5614
ENERGY: 416 19942.3170 20661.9896 5710.0857 195.6953 -336157.5860 23063.1715 0.0000 0.0000 44200.2848 -222384.0420 160.7885 -266584.3268 -222052.9643 160.7885 -282.7614 -2224.6896 921491.4634 -282.7614 -2224.6896
ENERGY: 417 20031.3750 20631.3209 5709.0493 192.4696 -336373.1073 23072.1099 0.0000 0.0000 44338.4616 -222398.3209 161.2911 -266736.7825 -222044.6993 161.2911 -112.4554 -2227.1698 921491.4634 -112.4554 -2227.1698
ENERGY: 418 20154.6648 20457.0909 5705.5847 188.6536 -336970.7864 23098.6727 0.0000 0.0000 44915.1419 -222450.9778 163.3889 -267366.1197 -222046.7093 163.3889 -671.8546 -2269.9920 921491.4634 -671.8546 -2269.9920
ENERGY: 419 20790.7630 20185.5524 5700.4810 184.6055 -337717.8752 23139.8024 0.0000 0.0000 45250.3097 -222466.3613 164.6082 -267716.6710 -222049.5950 164.6082 -1783.9420 -2336.6463 921491.4634 -1783.9420 -2336.6463
TIMING: 420 CPU: 197.487, 0.457065/step Wall: 197.487, 0.457065/step, 0.010157 hours remaining, 3221.574219 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 21812.8757 19887.3910 5695.0415 180.6770 -338321.5508 23183.0575 0.0000 0.0000 45121.9774 -222440.5306 164.1414 -267562.5080 -222061.1149 164.1414 -3051.6027 -2402.9272 921491.4634 -3051.6027 -2402.9272
ENERGY: 421 22491.6104 19639.6135 5690.9238 177.2518 -338550.3531 23210.1385 0.0000 0.0000 44931.8958 -222408.9194 163.4499 -267340.8152 -222052.6021 163.4499 -4041.3723 -2452.8634 921491.4634 -4041.3723 -2452.8634
ENERGY: 422 22275.7613 19449.5348 5688.9976 174.4058 -338225.0311 23208.5477 0.0000 0.0000 45004.7080 -222423.0760 163.7148 -267427.7839 -222052.8452 163.7148 -4363.1149 -2465.6372 921491.4634 -4363.1149 -2465.6372
ENERGY: 423 21418.8985 19324.4272 5689.6736 172.2145 -337416.8954 23180.6041 0.0000 0.0000 45183.9709 -222447.1065 164.3669 -267631.0774 -222051.5234 164.3669 -3955.8305 -2434.9304 921491.4634 -3955.8305 -2434.9304
ENERGY: 424 20531.3311 19270.7815 5692.6542 170.6563 -336406.2758 23140.4647 0.0000 0.0000 45151.0453 -222449.3428 164.2471 -267600.3881 -222060.4125 164.2471 -3030.1606 -2370.2030 921491.4634 -3030.1606 -2370.2030
ENERGY: 425 19942.3361 19314.5608 5697.3263 169.6876 -335607.5200 23103.7921 0.0000 0.0000 44956.0476 -222423.7695 163.5377 -267379.8171 -222050.7961 163.5377 -1980.9651 -2297.0087 921491.4634 -1980.9651 -2297.0087
ENERGY: 426 19603.3347 19432.3070 5702.4946 169.0990 -335270.6870 23080.2893 0.0000 0.0000 44862.7380 -222420.4244 163.1983 -267283.1624 -222049.1087 163.1983 -1125.8049 -2237.7212 921491.4634 -1125.8049 -2237.7212
ENERGY: 427 19598.5316 19595.2899 5707.1504 168.7509 -335498.4312 23074.5007 0.0000 0.0000 44915.2770 -222438.9308 163.3894 -267354.2078 -222048.7336 163.3894 -741.9007 -2207.6352 921491.4634 -741.9007 -2207.6352
ENERGY: 428 20140.4227 19760.4171 5710.4628 168.5259 -336199.9848 23087.7677 0.0000 0.0000 44884.2590 -222448.1297 163.2766 -267332.3887 -222058.0549 163.2766 -935.5731 -2206.9583 921491.4634 -935.5731 -2206.9583
ENERGY: 429 21147.3675 19912.0619 5712.1357 168.3557 -337181.5902 23116.4520 0.0000 0.0000 44706.5240 -222418.6934 162.6300 -267125.2174 -222045.4881 162.6300 -1630.8083 -2233.4560 921491.4634 -1630.8083 -2233.4560
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 430 22013.9871 20024.3737 5712.1700 168.1897 -338096.9200 23149.4492 0.0000 0.0000 44626.3096 -222402.4406 162.3382 -267028.7502 -222047.3915 162.3382 -2472.2454 -2268.0463 921491.4634 -2472.2454 -2268.0463
ENERGY: 431 22204.1021 20111.4152 5711.2600 168.0704 -338644.7640 23172.3803 0.0000 0.0000 44858.4628 -222419.0732 163.1828 -267277.5360 -222048.7169 163.1828 -3116.2803 -2293.5590 921491.4634 -3116.2803 -2293.5590
ENERGY: 432 21768.3704 20188.6724 5710.3546 168.1086 -338651.2095 23176.0844 0.0000 0.0000 45177.9908 -222461.6284 164.3451 -267639.6191 -222065.9057 164.3451 -3350.2739 -2296.1495 921491.4634 -3350.2739 -2296.1495
ENERGY: 433 21200.9073 20275.9663 5710.3763 168.4633 -338164.0631 23162.2908 0.0000 0.0000 45192.9282 -222453.1310 164.3995 -267646.0592 -222052.5981 164.3995 -3187.3731 -2272.1274 921491.4634 -3187.3731 -2272.1274
ENERGY: 434 20730.3414 20338.1499 5711.6061 169.3247 -337394.2698 23140.7732 0.0000 0.0000 44883.0996 -222420.9750 163.2724 -267304.0746 -222051.1461 163.2724 -2694.3107 -2227.7883 921491.4634 -2694.3107 -2227.7883
ENERGY: 435 20235.2202 20362.4014 5714.0003 170.8455 -336680.6549 23123.4093 0.0000 0.0000 44675.9839 -222398.7943 162.5190 -267074.7782 -222049.5887 162.5190 -2061.3582 -2179.8950 921491.4634 -2061.3582 -2179.8950
ENERGY: 436 19670.9243 20349.9980 5717.2345 173.0864 -336303.8806 23119.9073 0.0000 0.0000 44847.0985 -222425.6316 163.1414 -267272.7301 -222059.6958 163.1414 -1520.6599 -2145.1617 921491.4634 -1520.6599 -2145.1617
ENERGY: 437 19434.5515 20329.5091 5720.9893 175.9827 -336411.9779 23136.3862 0.0000 0.0000 45159.2691 -222455.2900 164.2770 -267614.5591 -222050.7501 164.2770 -1319.1170 -2134.4849 921491.4634 -1319.1170 -2134.4849
ENERGY: 438 19935.1531 20278.6094 5724.6883 179.3848 -336899.4571 23173.5512 0.0000 0.0000 45148.1330 -222459.9372 164.2365 -267608.0702 -222051.5667 164.2365 -1493.0942 -2145.0882 921491.4634 -1493.0942 -2145.0882
ENERGY: 439 21052.7406 20184.4294 5727.7929 183.0561 -337561.7715 23224.7475 0.0000 0.0000 44760.8218 -222428.1831 162.8276 -267189.0050 -222052.7964 162.8276 -1936.1990 -2169.8748 921491.4634 -1936.1990 -2169.8748
TIMING: 440 CPU: 206.622, 0.456714/step Wall: 206.622, 0.456714/step, 0.0076119 hours remaining, 3221.574219 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 22071.5683 20036.2370 5729.7527 186.7201 -338123.1804 23276.2478 0.0000 0.0000 44417.5467 -222405.1078 161.5788 -266822.6545 -222059.4771 161.5788 -2408.4612 -2197.9672 921491.4634 -2408.4612 -2197.9672
ENERGY: 441 22355.5486 19860.0408 5730.3487 190.1145 -338361.1715 23313.2037 0.0000 0.0000 44502.6973 -222409.2177 161.8886 -266911.9151 -222050.0858 161.8886 -2716.1028 -2221.5315 921491.4634 -2716.1028 -2221.5315
ENERGY: 442 21853.6118 19664.5349 5729.4854 192.9411 -338090.1534 23327.1560 0.0000 0.0000 44880.6329 -222441.7912 163.2634 -267322.4241 -222049.7754 163.2634 -2710.5578 -2229.0698 921491.4634 -2710.5578 -2229.0698
ENERGY: 443 21064.3317 19487.0723 5727.6164 194.9329 -337369.3152 23320.0149 0.0000 0.0000 45118.1116 -222457.2353 164.1273 -267575.3469 -222048.5994 164.1273 -2448.1651 -2220.3533 921491.4634 -2448.1651 -2220.3533
ENERGY: 444 20449.3365 19357.2691 5725.4095 195.8735 -336464.1928 23301.5267 0.0000 0.0000 44987.7185 -222447.0590 163.6530 -267434.7776 -222057.9800 163.6530 -2090.2105 -2206.4404 921491.4634 -2090.2105 -2206.4404
ENERGY: 445 20125.5610 19307.2518 5723.6513 195.6942 -335759.3919 23283.8130 0.0000 0.0000 44708.7163 -222414.7044 162.6380 -267123.4207 -222046.5430 162.6380 -1846.9632 -2201.6930 921491.4634 -1846.9632 -2201.6930
ENERGY: 446 19947.6806 19324.9006 5722.5430 194.3235 -335494.5712 23276.0442 0.0000 0.0000 44620.2953 -222408.7841 162.3164 -267029.0794 -222046.1623 162.3164 -1800.7524 -2216.7298 921491.4634 -1800.7524 -2216.7298
ENERGY: 447 19914.2849 19416.0209 5722.2107 191.8641 -335769.4402 23282.7449 0.0000 0.0000 44816.5096 -222425.8052 163.0301 -267242.3148 -222046.8345 163.0301 -1993.3117 -2253.0608 921491.4634 -1993.3117 -2253.0608
ENERGY: 448 20187.5921 19583.6798 5722.5764 188.5554 -336503.1797 23303.8895 0.0000 0.0000 45065.6682 -222451.2183 163.9365 -267516.8864 -222059.3478 163.9365 -2372.1880 -2303.7901 921491.4634 -2372.1880 -2303.7901
ENERGY: 449 20877.4059 19832.6984 5723.5713 184.8596 -337500.9066 23334.5914 0.0000 0.0000 45101.1685 -222446.6116 164.0657 -267547.7801 -222047.7096 164.0657 -2827.1082 -2356.1409 921491.4634 -2827.1082 -2356.1409
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 20108.1297 5724.4776 181.0897 -338419.3243 23364.6235 0.0000 0.0000 44854.3101 -222432.2084 163.1677 -267286.5185 -222048.7858 163.1677 -3116.6757 -2394.3898 921491.4634 -3116.6757 -2394.3898
ENERGY: 451 22355.5901 20357.7253 5724.7144 177.6517 -338952.0901 23381.8000 0.0000 0.0000 44542.6989 -222411.9097 162.0341 -266954.6087 -222048.8243 162.0341 -3074.2534 -2405.7799 921491.4634 -3074.2534 -2405.7799
ENERGY: 452 22246.2014 20536.0133 5723.8953 174.8859 -338927.1534 23378.0937 0.0000 0.0000 44452.9197 -222415.1441 161.7075 -266868.0638 -222059.6372 161.7075 -2659.9608 -2384.7571 921491.4634 -2659.9608 -2384.7571
ENERGY: 453 21399.8725 20641.1310 5722.2879 173.1350 -338392.7931 23354.5901 0.0000 0.0000 44683.7034 -222418.0732 162.5470 -267101.7765 -222043.5373 162.5470 -2048.3342 -2342.4671 921491.4634 -2048.3342 -2342.4671
ENERGY: 454 20248.3380 20654.1373 5720.2218 172.3637 -337567.1412 23320.6896 0.0000 0.0000 45008.1465 -222443.2443 163.7273 -267451.3908 -222041.8393 163.7273 -1453.4582 -2293.1453 921491.4634 -1453.4582 -2293.1453
ENERGY: 455 19486.7906 20584.7120 5718.4844 172.5169 -336790.6451 23290.4019 0.0000 0.0000 45086.5788 -222451.1605 164.0126 -267537.7392 -222040.8571 164.0126 -1151.8827 -2255.8574 921491.4634 -1151.8827 -2255.8574
ENERGY: 456 19493.3721 20440.6800 5717.7556 173.4248 -336350.1071 23274.9627 0.0000 0.0000 44811.4725 -222438.4394 163.0118 -267249.9119 -222055.3485 163.0118 -1305.5006 -2245.5824 921491.4634 -1305.5006 -2245.5824
ENERGY: 457 20047.4928 20251.9434 5718.5580 174.9241 -336395.8161 23277.8271 0.0000 0.0000 44521.8705 -222403.2001 161.9583 -266925.0706 -222049.4131 161.9583 -1906.4166 -2263.5014 921491.4634 -1906.4166 -2263.5014
ENERGY: 458 20585.8433 20019.2722 5720.7061 176.6081 -336835.0956 23294.7170 0.0000 0.0000 44632.7890 -222405.1598 162.3618 -267037.9488 -222051.2821 162.3618 -2684.6988 -2301.0428 921491.4634 -2684.6988 -2301.0428
ENERGY: 459 20903.4944 19784.9690 5724.0022 178.1984 -337468.1641 23318.6981 0.0000 0.0000 45113.9369 -222444.8651 164.1121 -267558.8020 -222053.1410 164.1121 -3350.5832 -2341.5797 921491.4634 -3350.5832 -2341.5797
TIMING: 460 CPU: 215.744, 0.456131/step Wall: 215.744, 0.456131/step, 0.00506812 hours remaining, 3221.574219 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 21262.6137 19597.9065 5728.0972 179.4910 -338014.3768 23341.8000 0.0000 0.0000 45423.8567 -222480.6117 165.2395 -267904.4684 -222064.6836 165.2395 -3669.8202 -2365.2413 921491.4634 -3669.8202 -2365.2413
ENERGY: 461 21862.8762 19507.1078 5732.5753 180.4333 -338251.6218 23355.3934 0.0000 0.0000 45154.6139 -222458.6220 164.2601 -267613.2358 -222058.0507 164.2601 -3556.1666 -2361.1800 921491.4634 -3556.1666 -2361.1800
ENERGY: 462 22264.2255 19487.8113 5736.4823 180.9531 -337988.7174 23351.1086 0.0000 0.0000 44559.9291 -222408.2075 162.0968 -266968.1366 -222056.7214 162.0968 -2954.8201 -2323.4251 921491.4634 -2954.8201 -2323.4251
ENERGY: 463 21821.1791 19513.9020 5738.9361 181.1160 -337284.1033 23326.9478 0.0000 0.0000 44313.4571 -222388.5653 161.2002 -266702.0224 -222054.6242 161.2002 -2012.4425 -2264.0778 921491.4634 -2012.4425 -2264.0778
ENERGY: 464 20535.2460 19559.9276 5739.2518 181.0096 -336389.3846 23291.1943 0.0000 0.0000 44654.0268 -222428.7286 162.4391 -267082.7553 -222058.5730 162.4391 -1050.9228 -2205.5269 921491.4634 -1050.9228 -2205.5269
ENERGY: 465 19322.7827 19631.8857 5737.2899 180.7155 -335701.1540 23259.7393 0.0000 0.0000 45094.5689 -222474.1721 164.0416 -267568.7410 -222052.9389 164.0416 -512.3348 -2174.4009 921491.4634 -512.3348 -2174.4009
ENERGY: 466 19088.4511 19708.3582 5733.2107 180.2808 -335443.7732 23245.0606 0.0000 0.0000 45020.7910 -222467.6207 163.7733 -267488.4117 -222052.9786 163.7733 -630.3315 -2182.6711 921491.4634 -630.3315 -2182.6711
ENERGY: 467 19841.8070 19783.1742 5727.6704 179.7757 -335721.0956 23249.4532 0.0000 0.0000 44523.6667 -222415.5484 161.9649 -266939.2151 -222054.3496 161.9649 -1393.6030 -2232.5924 921491.4634 -1393.6030 -2232.5924
ENERGY: 468 20761.8481 19845.4941 5721.5090 179.2779 -336451.5667 23265.8129 0.0000 0.0000 44291.6587 -222385.9661 161.1209 -266677.6248 -222056.3589 161.1209 -2508.6713 -2314.1339 921491.4634 -2508.6713 -2314.1339
ENERGY: 469 21236.3015 19910.2020 5715.6824 178.8504 -337458.3202 23284.3965 0.0000 0.0000 44720.3203 -222412.5671 162.6802 -267132.8874 -222046.0749 162.6802 -3596.7404 -2405.7971 921491.4634 -3596.7404 -2405.7971
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 470 21411.1730 19972.8932 5710.9491 178.5947 -338383.2507 23297.0677 0.0000 0.0000 45346.4574 -222466.1155 164.9579 -267812.5729 -222047.6087 164.9579 -4259.6994 -2477.6830 921491.4634 -4259.6994 -2477.6830
ENERGY: 471 21732.8677 20054.6833 5707.9626 178.5890 -338913.2451 23297.5090 0.0000 0.0000 45471.3365 -222470.2969 165.4122 -267941.6334 -222047.5358 165.4122 -4290.5682 -2504.3174 921491.4634 -4290.5682 -2504.3174
ENERGY: 472 22081.2361 20161.5549 5707.0091 178.9047 -338870.6767 23279.4497 0.0000 0.0000 45028.5293 -222433.9928 163.8014 -267462.5222 -222059.5057 163.8014 -3659.7359 -2479.9182 921491.4634 -3659.7359 -2479.9182
ENERGY: 473 21866.1363 20289.3424 5707.9843 179.6165 -338307.7191 23240.7370 0.0000 0.0000 44634.5169 -222389.3858 162.3681 -267023.9027 -222043.8539 162.3681 -2556.3615 -2408.1656 921491.4634 -2556.3615 -2408.1656
ENERGY: 474 20842.9705 20372.0983 5710.2160 180.7466 -337438.4552 23189.2355 0.0000 0.0000 44733.2303 -222409.9581 162.7272 -267143.1883 -222041.2619 162.7272 -1295.5524 -2316.2727 921491.4634 -1295.5524 -2316.2727
ENERGY: 475 19674.2081 20371.7670 5712.9876 182.2512 -336604.2313 23142.3824 0.0000 0.0000 45070.2135 -222450.4215 163.9530 -267520.6351 -222039.4529 163.9530 -344.6448 -2232.2124 921491.4634 -344.6448 -2232.2124
ENERGY: 476 19235.7862 20282.0270 5715.7683 184.0125 -336100.0903 23115.8473 0.0000 0.0000 45106.0631 -222460.5860 164.0835 -267566.6491 -222053.6137 164.0835 -92.4048 -2183.0651 921491.4634 -92.4048 -2183.0651
ENERGY: 477 19704.7250 20145.9809 5718.4976 185.9230 -336101.8790 23114.2946 0.0000 0.0000 44812.3206 -222420.1373 163.0149 -267232.4579 -222044.8410 163.0149 -667.4944 -2171.8227 921491.4634 -667.4944 -2171.8227
ENERGY: 478 20493.4777 19974.7636 5721.0254 187.7262 -336537.4038 23131.2467 0.0000 0.0000 44627.0329 -222402.1313 162.3409 -267029.1642 -222047.4105 162.3409 -1807.1602 -2198.7955 921491.4634 -1807.1602 -2198.7955
ENERGY: 479 21125.3059 19793.3956 5723.3295 189.2099 -337215.5841 23156.6778 0.0000 0.0000 44802.1573 -222425.5081 162.9779 -267227.6654 -222050.5458 162.9779 -3089.8514 -2246.7916 921491.4634 -3089.8514 -2246.7916
TIMING: 480 CPU: 224.862, 0.455874/step Wall: 224.862, 0.455874/step, 0.00253263 hours remaining, 3221.574219 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 21624.0328 19623.1966 5725.3111 190.1900 -337854.6791 23181.5124 0.0000 0.0000 45051.6810 -222458.7551 163.8856 -267510.4361 -222064.6211 163.8856 -4077.7326 -2291.4892 921491.4634 -4077.7326 -2291.4892
ENERGY: 481 22092.4854 19510.0436 5727.0952 190.6351 -338199.2487 23196.7965 0.0000 0.0000 45041.3364 -222440.8564 163.8480 -267482.1928 -222052.5267 163.8480 -4466.2394 -2305.6733 921491.4634 -4466.2394 -2305.6733
ENERGY: 482 22186.3468 19466.6798 5728.4963 190.3598 -338044.5425 23192.7480 0.0000 0.0000 44865.8516 -222414.0602 163.2096 -267279.9118 -222051.4114 163.2096 -4059.3098 -2278.0616 921491.4634 -4059.3098 -2278.0616
ENERGY: 483 21553.1413 19511.5749 5729.5660 189.3227 -337426.2192 23165.8746 0.0000 0.0000 44861.8966 -222414.8431 163.1953 -267276.7397 -222048.7674 163.1953 -2964.1723 -2216.4117 921491.4634 -2964.1723 -2216.4117
ENERGY: 484 20460.8926 19631.1942 5730.2465 187.5455 -336590.8888 23126.1356 0.0000 0.0000 45003.6029 -222451.2715 163.7107 -267454.8745 -222059.8740 163.7107 -1565.2425 -2143.1849 921491.4634 -1565.2425 -2143.1849
ENERGY: 485 19688.7721 19800.2992 5730.5256 185.2458 -335902.5869 23092.8475 0.0000 0.0000 44955.5723 -222449.3244 163.5360 -267404.8967 -222045.9604 163.5360 -422.1570 -2086.8736 921491.4634 -422.1570 -2086.8736
ENERGY: 486 19602.5427 19954.8176 5729.7197 182.4662 -335612.3570 23080.3811 0.0000 0.0000 44645.9116 -222416.5180 162.4096 -267062.4296 -222044.6759 162.4096 87.3180 -2070.0982 921491.4634 87.3180 -2070.0982
ENERGY: 487 19881.0925 20072.0212 5727.4347 179.4360 -335846.4483 23091.0548 0.0000 0.0000 44503.3493 -222392.0598 161.8910 -266895.4091 -222045.2405 161.8910 -192.2347 -2106.8840 921491.4634 -192.2347 -2106.8840
ENERGY: 488 20125.2098 20156.1360 5723.5441 176.4338 -336552.5452 23118.8619 0.0000 0.0000 44827.0557 -222425.3039 163.0685 -267252.3595 -222057.1936 163.0685 -1145.7534 -2194.6680 921491.4634 -1145.7534 -2194.6680
ENERGY: 489 20526.8872 20236.4608 5718.5748 173.8639 -337540.4654 23156.7313 0.0000 0.0000 45266.1003 -222461.8471 164.6656 -267727.9474 -222045.6083 164.6656 -2511.2405 -2316.7067 921491.4634 -2511.2405 -2316.7067
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP POTENTIAL TOTAL3 TEMPAVG PRESSURE GPRESSURE VOLUME PRESSAVG GPRESSAVG
ENERGY: 490 21410.7490 20292.9021 5712.8912 171.8438 -338458.1359 23196.4880 0.0000 0.0000 45213.5628 -222459.6991 164.4745 -267673.2618 -222048.2205 164.4745 -3823.4039 -2437.4155 921491.4634 -3823.4039 -2437.4155
ENERGY: 491 22430.4639 20312.1360 5707.3795 170.5404 -338984.5791 23226.0939 0.0000 0.0000 44733.0088 -222404.9566 162.7264 -267137.9653 -222049.4636 162.7264 -4629.6934 -2524.6215 921491.4634 -4629.6934 -2524.6215
ENERGY: 492 22612.9546 20289.6810 5702.9944 170.0208 -338937.5814 23232.7207 0.0000 0.0000 44542.1949 -222387.0151 162.0323 -266929.2100 -222060.3860 162.0323 -4606.8525 -2557.4731 921491.4634 -4606.8525 -2557.4731
ENERGY: 493 21558.2186 20260.7374 5700.7779 170.3201 -338358.0631 23214.0538 0.0000 0.0000 45033.8228 -222420.1327 163.8207 -267453.9554 -222046.5901 163.8207 -3796.3820 -2540.0997 921491.4634 -3796.3820 -2540.0997
ENERGY: 494 20068.3365 20225.0260 5700.9805 171.2193 -337454.3832 23183.0796 0.0000 0.0000 45622.2473 -222483.4940 165.9612 -268105.7413 -222044.0868 165.9612 -2500.8993 -2482.1069 921491.4634 -2500.8993 -2482.1069
ENERGY: 495 19383.2462 20186.8300 5703.5926 172.5416 -336566.9884 23159.4626 0.0000 0.0000 45484.1228 -222477.1926 165.4587 -267961.3153 -222041.5564 165.4587 -1249.6838 -2407.3057 921491.4634 -1249.6838 -2407.3057
ENERGY: 496 19722.4834 20130.6472 5708.0350 174.0933 -335998.7152 23154.2636 0.0000 0.0000 44699.5266 -222409.6660 162.6046 -267109.1926 -222049.0670 162.6046 -478.8999 -2343.4752 921491.4634 -478.8999 -2343.4752
ENERGY: 497 20212.6668 20059.9177 5713.4613 175.7242 -335952.5039 23166.3546 0.0000 0.0000 44261.0284 -222363.3510 161.0095 -266624.3793 -222042.7500 161.0095 -421.0233 -2316.7929 921491.4634 -421.0233 -2316.7929
ENERGY: 498 20182.0164 19957.1218 5718.5596 177.2604 -336366.4929 23189.3585 0.0000 0.0000 44728.2529 -222413.9233 162.7091 -267142.1762 -222044.5219 162.7091 -993.4680 -2331.6473 921491.4634 -993.4680 -2331.6473
ENERGY: 499 20158.0676 19847.7312 5722.4089 178.6361 -337058.4819 23219.2404 0.0000 0.0000 45439.2637 -222493.1339 165.2956 -267932.3976 -222047.2062 165.2956 -2020.8688 -2376.3391 921491.4634 -2020.8688 -2376.3391
Info: Benchmark time: 4 CPUs 0.455593 s/step 5.27307 days/ns 3221.57 MB memory
TIMING: 500 CPU: 233.906, 0.45219/step Wall: 233.906, 0.45219/step, 0 hours remaining, 3221.574219 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 20974.8934 19756.6588 5724.4523 179.8271 -337741.4187 23251.1009 0.0000 0.0000 45359.0770 -222495.4091 165.0039 -267854.4861 -222061.0909 165.0039 -3197.5167 -2425.4141 921491.4634 -3197.5167 -2425.4141
WRITING EXTENDED SYSTEM TO OUTPUT FILE AT STEP 500
WRITING COORDINATES TO OUTPUT FILE AT STEP 500
The last position output (seq=-2) takes 0.002 seconds, 3226.336 MB of memory in use
WRITING VELOCITIES TO OUTPUT FILE AT STEP 500
The last velocity output (seq=-2) takes 0.002 seconds, 3226.336 MB of memory in use
====================================================
WallClock: 237.623428 CPUTime: 237.623428 Memory: 3226.335938 MB
[Partition 0][Node 0] End of program
Application 287104 resources: utime ~938s, stime ~14s, Rss ~125960, inblocks ~66494, outblocks ~71264
[SSH] exit-status: 0
[NAMD-Run] $ /bin/sh -xe /tmp/hudson8238918441138691638.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}
